diff --git a/ORCA/.gitignore b/ORCA/.gitignore new file mode 100644 index 0000000..0dca5b4 --- /dev/null +++ b/ORCA/.gitignore @@ -0,0 +1,7 @@ +*.property.txt +*.gbw +*.densities +*.densitiesinfo +*.prop +*_property.txt +*.bibtex diff --git a/ORCA/ORCA3.0/casscf_beryllium_atom_nosym.in b/ORCA/ORCA3.0/casscf_beryllium_atom_nosym.in new file mode 100644 index 0000000..b6eeada --- /dev/null +++ b/ORCA/ORCA3.0/casscf_beryllium_atom_nosym.in @@ -0,0 +1,10 @@ +! def2-qzvpp verytightscf noautostart nousesym + +%casscf + nel 2 + norb 4 + end + +* xyz 0 1 +Be 0 0 0 +* diff --git a/ORCA/ORCA3.0/casscf_beryllium_atom_nosym.out b/ORCA/ORCA3.0/casscf_beryllium_atom_nosym.out new file mode 100644 index 0000000..7cb62a6 --- /dev/null +++ b/ORCA/ORCA3.0/casscf_beryllium_atom_nosym.out @@ -0,0 +1,939 @@ + + ***************** + * O R C A * + ***************** + + --- An Ab Initio, DFT and Semiempirical electronic structure package --- + + ####################################################### + # -***- # + # Department of molecular theory and spectroscopy # + # Directorship: Frank Neese # + # Max Planck Institute for Chemical Energy Conversion # + # D-45470 Muelheim/Ruhr # + # Germany # + # # + # All rights reserved # + # -***- # + ####################################################### + + + Program Version 3.0.3 - RELEASE - + + + With contributions from (in alphabetic order): + Ute Becker : Parallelization + Dmytro Bykov : SCF Hessian + Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI + Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods + Dimitrios Liakos : Extrapolation schemes; parallel MDCI + Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3 + Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density + Simone Kossmann : Meta GGA functionals, TD-DFT gradient, OOMP2, MP2 Hessian + Taras Petrenko : DFT Hessian,TD-DFT gradient, ASA and ECA modules, normal mode analysis, Resonance Raman, ABS, FL, XAS/XES, NRVS + Christoph Reimann : Effective Core Potentials + Michael Roemelt : Restricted open shell CIS + Christoph Riplinger : Improved optimizer, TS searches, QM/MM, DLPNO-CCSD + Barbara Sandhoefer : DKH picture change effects + Igor Schapiro : Molecular dynamics + Kantharuban Sivalingam : CASSCF convergence, NEVPT2 + Boris Wezisla : Elementary symmetry handling + Frank Wennmohs : Technical directorship + + + We gratefully acknowledge several colleagues who have allowed us to + interface, adapt or use parts of their codes: + Stefan Grimme, W. Hujo, H. Kruse, T. Risthaus : VdW corrections, initial TS optimization, + DFT functionals, gCP + Ed Valeev : LibInt (2-el integral package), F12 methods + Garnet Chan, S. Sharma, R. Olivares : DMRG + Ulf Ekstrom : XCFun DFT Library + Mihaly Kallay : mrcc (arbitrary order and MRCC methods) + Andreas Klamt, Michael Diedenhofen : otool_cosmo (COSMO solvation model) + Frank Weinhold : gennbo (NPA and NBO analysis) + Christopher J. Cramer and Donald G. Truhlar : smd solvation model + + + Your calculation uses the libint2 library for the computation of 2-el integrals + For citations please refer to: http://libint.valeyev.net + + This ORCA versions uses: + CBLAS interface : Fast vector & matrix operations + LAPACKE interface : Fast linear algebra routines + SCALAPACK package : Parallel linear algebra routines + + +Your calculation utilizes the basis: Ahlrichs-QZV +Cite in your paper: + +================================================================================ + WARNINGS + Please study these warnings very carefully! +================================================================================ +Now building the actual basis set + + +INFO : the flag for use of LIBINT has been found! + +================================================================================ + INPUT FILE +================================================================================ +NAME = casscf_beryllium_atom_nosym.in +| 1> ! def2-qzvpp verytightscf noautostart nousesym +| 2> +| 3> %casscf +| 4> nel 2 +| 5> norb 4 +| 6> end +| 7> +| 8> * xyz 0 1 +| 9> Be 0 0 0 +| 10> * +| 11> +| 12> ****END OF INPUT**** +================================================================================ + + **************************** + * Single Point Calculation * + **************************** + +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + Be 0.000000 0.000000 0.000000 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 Be 4.0000 0 9.012 0.000000000000000 0.000000000000000 0.000000000000000 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + Be 0 0 0 0.000000 0.000 0.000 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + Be 0 0 0 0.000000 0.000 0.000 + +--------------------- +BASIS SET INFORMATION +--------------------- +There are 1 groups of distinct atoms + + Group 1 Type Be : 15s7p2d1f contracted to 7s4p2d1f pattern {8211111/4111/11/1} + +Atom 0Be basis set group => 1 +------------------------------------------------------------------------------ + ORCA GTO INTEGRAL CALCULATION +------------------------------------------------------------------------------ + + BASIS SET STATISTICS AND STARTUP INFO + + # of primitive gaussian shells ... 25 + # of primitive gaussian functions ... 53 + # of contracted shell ... 14 + # of contracted basis functions ... 36 + Highest angular momentum ... 3 + Maximum contraction depth ... 8 + Integral package used ... LIBINT + Integral threshhold Thresh ... 1.000e-12 + Primitive cut-off TCut ... 1.000e-14 + + + INTEGRAL EVALUATION + + One electron integrals ... done + Pre-screening matrix ... done + Shell pair data ... done ( 0.000 sec) + +------------------------------------------------------------------------------- + ORCA SCF +------------------------------------------------------------------------------- + +------------ +SCF SETTINGS +------------ +Hamiltonian: + Ab initio Hamiltonian Method .... Hartree-Fock(GTOs) + + +General Settings: + Integral files IntName .... casscf_beryllium_atom_nosym + Hartree-Fock type HFTyp .... CASSCF + Total Charge Charge .... 0 + Multiplicity Mult .... 1 + Number of Electrons NEL .... 4 + Basis Dimension Dim .... 36 + Nuclear Repulsion ENuc .... 0.0000000000 Eh + + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 6.741e-03 +Time for diagonalization ... 0.092 sec +Threshold for overlap eigenvalues ... 1.000e-08 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.000 sec +Total time needed ... 0.093 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.340 +Radial Grid Type RadialGrid ... Gauss-Chebyshev +Angular Grid (max. acc.) AngularGrid ... Lebedev-110 +Angular grid pruning method GridPruning ... 3 (G Style) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-12 +Integration weight cutoff WCut ... 1.0000e-14 +Grids for H and He will be reduced by one unit + +# of grid points (after initial pruning) ... 1678 ( 0.0 sec) +# of grid points (after weights+screening) ... 1678 ( 0.0 sec) +Grid point division into batches done ... 0.0 sec +Reduced shell lists constructed in 0.0 sec + +Total number of grid points ... 1678 +Total number of batches ... 27 +Average number of points per batch ... 62 +Average number of grid points per atom ... 1678 +Average number of shells per batch ... 11.54 (82.40%) +Average number of basis functions per batch ... 31.75 (88.19%) +Average number of large shells per batch ... 11.18 (96.90%) +Average number of large basis fcns per batch ... 31.39 (98.88%) +Maximum spatial batch extension ... 21.83, 39.91, 39.91 au +Average spatial batch extension ... 10.49, 12.28, 14.05 au + +Time for grid setup = 0.055 sec + +------------------------------ +INITIAL GUESS: MODEL POTENTIAL +------------------------------ +Loading Hartree-Fock densities ... done +Calculating cut-offs ... done +Setting up the integral package ... done +Initializing the effective Hamiltonian ... done +Starting the Coulomb interaction ... done ( 0.0 sec) +Reading the grid ... done +Mapping shells ... done +Starting the XC term evaluation ... done ( 0.0 sec) +Transforming the Hamiltonian ... done ( 0.0 sec) +Diagonalizing the Hamiltonian ... done ( 0.0 sec) +Back transforming the eigenvectors ... done ( 0.0 sec) +Now organizing SCF variables ... done + ------------------ + INITIAL GUESS DONE ( 0.1 sec) + ------------------ + + + ... the calculation is a CASSCF calculation -I'm leaving here GOOD LUCK!!! + +------------------------------------------------------------------------------- + ORCA-CASSCF +------------------------------------------------------------------------------- + + +Setting up the integral package ... done +Building the CAS space ... done (10 configurations for Mult=1) + +SYSTEM-SPECIFIC SETTINGS: +Number of active electrons ... 2 +Number of active orbitals ... 4 +Total number of electrons ... 4 +Total number of orbitals ... 36 + +Determined orbital ranges: + Internal 0 - 0 ( 1 orbitals) + Active 1 - 4 ( 4 orbitals) + External 5 - 35 ( 31 orbitals) +Number of rotation parameters ... 159 + +CI-STEP: +Number of multiplicity blocks ... 1 +BLOCK 1 WEIGHT= 1.0000 + Multiplicity ... 1 + #(Configurations) ... 10 + #(CSFs) ... 10 + #(Roots) ... 1 + ROOT=0 WEIGHT= 1.000000 + + PrintLevel ... 1 +CI step strategy ... DIRECT (CSF) + N(GuessMat) ... 2064 + Max(Iter-CI) ... 35 + MaxDim(CI) ... 3 + MaxIter(CI) ... 64 + Energy Tolerance CI ... 1.00e-09 + Residual Tolerance CI ... 1.00e-09 + Shift(CI) ... 1.00e-13 + +INTEGRAL-TRANSFORMATION-STEP: + Algorithm ... EXACT + +ORBITAL-IMPROVEMENT-STEP: + Algorithm ... SuperCI + Default Parametrization ... CAYLEY + Options for diverging steps ... let the program figure out whats best + Act-Act rotations ... depends on algorithm used + FreezeIE ... 95.00% of ||g|| + Until reaching FreezeIE rotations with active orbitals are damped. + + MaxRot ... 2.00e-01 + TolU ... 5.00e-01 + MaxDampIter ... 3 + Approx. Fock at ... 1.000000e-02 density convergence + Level shift ... energy gap dependent + Switch step at gradient ... 3.00e-02 + Switch step at iteration ... 50 + Switch step to ... DIIS + +SCF-SETTINGS: + Incremental ... on + RIJCOSX approximation ... off + RI-JK approximation ... off + AO integral handling ... DIRECT + Integral Neglect Thresh ... 1.00e-12 + Primitive cutoff TCut ... 1.00e-14 + Energy convergence tolerance ... 1.00e-08 + Orbital gradient convergence ... 1.00e-05 + Max. number of iterations ... 75 + +FINAL ORBITALS: + Active Orbitals ... natural + Internal Orbitals ... canonical + External Orbitals ... canonical + +------------------ +CAS-SCF ITERATIONS +------------------ + + +MACRO-ITERATION 1: + --- Canonicalize Internal Space + --- Canonicalize External Space + --- Inactive Energy E0 = -13.60390391 Eh +CI-ITERATION 0: + -14.604424771 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE + + <<<<<<<<<<<<<<<<<>>>>>>>>>>>>>>>>> + +BLOCK 1 MULT= 1 NROOTS= 1 +ROOT 0: E= -14.6044247712 Eh + 0.90756 [ 0]: 2000 + 0.03081 [ 7]: 0020 + 0.03081 [ 9]: 0002 + 0.03081 [ 4]: 0200 + + <<<<<<<<<<<<<<<<<>>>>>>>>>>>>>>>>> + + E(CAS)= -14.604424771 Eh DE= 0.000000000 + --- Energy gap subspaces: Ext-Act = 0.095 Act-Int = 4.462 + N(occ)= 1.81512 0.06163 0.06163 0.06163 + ||g|| = 0.512945368 Max(G)= -0.341954278 Rot=30,0 + --- Orbital Update [ SuperCI] + SUPERCI-ITER 0: DE= -0.014000753 = 0.001192695 + SUPERCI-ITER 1: DE= -0.001471610 = 0.000056340 + SUPERCI-ITER 2: DE= -0.000199420 = 0.000033448 + SUPERCI-ITER 3: DE= -0.000004392 = 0.000000006 + SUPERCI-ITER 4: DE= -0.000000001 = 0.000000000 + = 1.000000000 DE(SX)=-0.015676176 + Largest coefficient in the normalized |SX> wavefunction= 0.134399833 + --- Forming Natural Orbitals + --- Density off from convergence (1.315e+00). Exact active Fock build + +MACRO-ITERATION 2: + --- Canonicalize Internal Space + --- Canonicalize External Space + --- Inactive Energy E0 = -13.60938958 Eh +CI-ITERATION 0: + -14.613485224 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -14.613485224 Eh DE= -0.009060452 + --- Energy gap subspaces: Ext-Act = 0.043 Act-Int = 4.454 + N(occ)= 1.79941 0.06686 0.06686 0.06686 + ||g|| = 0.242920111 Max(G)= -0.165949257 Rot=30,0 + --- Orbital Update [ SuperCI] + SUPERCI-ITER 0: DE= -0.003832536 = 0.000003679 + SUPERCI-ITER 1: DE= -0.000004789 = 0.000000167 + SUPERCI-ITER 2: DE= -0.000000204 = 0.000000001 + = 1.000000000 DE(SX)=-0.003837529 + Largest coefficient in the normalized |SX> wavefunction= 0.073377755 + --- Forming Natural Orbitals + --- Density off from convergence (1.574e-02). Exact active Fock build + +MACRO-ITERATION 3: + --- Canonicalize Internal Space + --- Canonicalize External Space + --- Inactive Energy E0 = -13.61083875 Eh +CI-ITERATION 0: + -14.615742927 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -14.615742927 Eh DE= -0.002257703 + --- Energy gap subspaces: Ext-Act = 0.029 Act-Int = 4.447 + N(occ)= 1.80069 0.06644 0.06644 0.06644 + ||g|| = 0.114179852 Max(G)= -0.076409293 Rot=30,0 + --- Orbital Update [ SuperCI] + SUPERCI-ITER 0: DE= -0.000660142 = 0.000000192 + SUPERCI-ITER 1: DE= -0.000000235 = 0.000000047 + SUPERCI-ITER 2: DE= -0.000000020 = 0.000000000 + = 1.000000000 DE(SX)=-0.000660397 + Largest coefficient in the normalized |SX> wavefunction= 0.029890632 + --- Forming Natural Orbitals + --- Density close to convergence (1.271e-03). Approximate active Fock build + +MACRO-ITERATION 4: + --- Canonicalize Internal Space + --- Canonicalize External Space + --- Inactive Energy E0 = -13.61106919 Eh +CI-ITERATION 0: + -14.616247197 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -14.616247197 Eh DE= -0.000504270 + --- Energy gap subspaces: Ext-Act = 0.023 Act-Int = 4.442 + N(occ)= 1.80255 0.06582 0.06582 0.06582 + ||g|| = 0.054797991 Max(G)= 0.034868559 Rot=30,0 + --- Orbital Update [ SuperCI] + SUPERCI-ITER 0: DE= -0.000139722 = 0.000000006 + SUPERCI-ITER 1: DE= -0.000000006 = 0.000000005 + SUPERCI-ITER 2: DE= -0.000000001 + = 1.000000000 DE(SX)=-0.000139729 + Largest coefficient in the normalized |SX> wavefunction= 0.007743042 + --- Forming Natural Orbitals + --- Density close to convergence (1.872e-03). Approximate active Fock build + +MACRO-ITERATION 5: + --- Canonicalize Internal Space + --- Canonicalize External Space + --- Inactive Energy E0 = -13.61095110 Eh +CI-ITERATION 0: + -14.616393839 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -14.616393839 Eh DE= -0.000146642 + --- Energy gap subspaces: Ext-Act = 0.020 Act-Int = 4.439 + N(occ)= 1.80310 0.06563 0.06563 0.06563 + ||g|| = 0.027552183 Max(G)= 0.015894555 Rot=30,0 + ===>>> Convergence to 3.0e-02 achieved - switching to Step=DIIS + --- Orbital Update [ DIIS] + --- S-Fitting active orbitals + --- Density close to convergence (5.592e-04). Approximate active Fock build + +MACRO-ITERATION 6: + --- Inactive Energy E0 = -13.61002771 Eh +CI-ITERATION 0: + -14.616478156 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -14.616478156 Eh DE= -0.000084317 + --- Energy gap subspaces: Ext-Act = 0.018 Act-Int = 4.435 + N(occ)= 1.80360 0.06547 0.06547 0.06547 + ||g|| = 0.018317894 Max(G)= 0.011874325 Rot=30,0 + --- Orbital Update [ DIIS] + --- S-Fitting active orbitals + --- Density close to convergence (5.130e-04). Approximate active Fock build + +MACRO-ITERATION 7: + --- Inactive Energy E0 = -13.61012151 Eh +CI-ITERATION 0: + -14.616490640 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -14.616490640 Eh DE= -0.000012484 + --- Energy gap subspaces: Ext-Act = 0.017 Act-Int = 4.435 + N(occ)= 1.80354 0.06549 0.06549 0.06549 + ||g|| = 0.014359670 Max(G)= -0.007928281 Rot=30,0 + --- Orbital Update [ DIIS] + --- S-Fitting active orbitals + --- Density close to convergence (5.969e-05). Approximate active Fock build + +MACRO-ITERATION 8: + --- Inactive Energy E0 = -13.61012484 Eh +CI-ITERATION 0: + -14.616495111 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -14.616495111 Eh DE= -0.000004471 + --- Energy gap subspaces: Ext-Act = 0.016 Act-Int = 4.435 + N(occ)= 1.80359 0.06547 0.06547 0.06547 + ||g|| = 0.004141539 Max(G)= -0.002976060 Rot=35,0 + --- Orbital Update [ DIIS] + --- S-Fitting active orbitals + --- Density close to convergence (4.830e-05). Approximate active Fock build + +MACRO-ITERATION 9: + --- Inactive Energy E0 = -13.61010476 Eh +CI-ITERATION 0: + -14.616496559 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -14.616496559 Eh DE= -0.000001448 + --- Energy gap subspaces: Ext-Act = 0.016 Act-Int = 4.434 + N(occ)= 1.80365 0.06545 0.06545 0.06545 + ||g|| = 0.002623648 Max(G)= 0.001963395 Rot=35,0 + --- Orbital Update [ DIIS] + --- S-Fitting active orbitals + --- Density close to convergence (6.649e-05). Approximate active Fock build + +MACRO-ITERATION 10: + --- Inactive Energy E0 = -13.61009451 Eh +CI-ITERATION 0: + -14.616496948 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -14.616496948 Eh DE= -0.000000389 + --- Energy gap subspaces: Ext-Act = 0.015 Act-Int = 4.434 + N(occ)= 1.80370 0.06543 0.06543 0.06543 + ||g|| = 0.000920309 Max(G)= 0.000676763 Rot=35,0 + --- Orbital Update [ DIIS] + --- S-Fitting active orbitals + --- Density close to convergence (4.684e-05). Approximate active Fock build + +MACRO-ITERATION 11: + --- Inactive Energy E0 = -13.61009534 Eh +CI-ITERATION 0: + -14.616497000 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -14.616497000 Eh DE= -0.000000052 + --- Energy gap subspaces: Ext-Act = 0.015 Act-Int = 4.434 + N(occ)= 1.80373 0.06542 0.06542 0.06542 + ||g|| = 0.000456574 Max(G)= -0.000309782 Rot=34,0 + --- Orbital Update [ DIIS] + --- S-Fitting active orbitals + --- Density close to convergence (2.951e-05). Approximate active Fock build + +MACRO-ITERATION 12: + --- Inactive Energy E0 = -13.61009547 Eh +CI-ITERATION 0: + -14.616497007 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -14.616497007 Eh DE= -0.000000007 + --- Energy gap subspaces: Ext-Act = 0.015 Act-Int = 4.434 + N(occ)= 1.80374 0.06542 0.06542 0.06542 + ||g|| = 0.000184163 Max(G)= 0.000129216 Rot=34,0 + ---- THE CAS-SCF ENERGY HAS CONVERGED ---- + --- FINALIZING ORBITALS --- + ---- DOING ONE FINAL ITERATION FOR PRINTING ---- + --- Forming Natural Orbitals + --- Canonicalize Internal Space + --- Canonicalize External Space + +MACRO-ITERATION 13: + --- Inactive Energy E0 = -13.61009547 Eh + --- All densities will be recomputed +CI-ITERATION 0: + -14.616497007 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -14.616497007 Eh DE= -0.000000000 + --- Energy gap subspaces: Ext-Act = 0.015 Act-Int = 4.434 + N(occ)= 1.80374 0.06542 0.06542 0.06542 + ||g|| = 0.000183955 Max(G)= -0.000129130 Rot=34,0 +-------------- +CASSCF RESULTS +-------------- + +Final CASSCF energy : -14.616497007 Eh -397.7351 eV + +Orbital Occ. Energy(Eh) Energy(eV): + 0: 2.000000 -4.711840 -128.2157 + 1: 1.803744 -0.277795 -7.5592 + 2: 0.065419 0.112646 3.0653 + 3: 0.065419 0.112646 3.0653 + 4: 0.065419 0.112646 3.0653 + 5: 0.000000 0.127743 3.4761 + 6: 0.000000 0.150934 4.1071 + 7: 0.000000 0.150934 4.1071 + 8: 0.000000 0.150934 4.1071 + 9: 0.000000 0.274858 7.4793 + 10: 0.000000 0.274858 7.4793 + 11: 0.000000 0.274858 7.4793 + 12: 0.000000 0.274858 7.4793 + 13: 0.000000 0.274858 7.4793 + 14: 0.000000 0.681115 18.5341 + 15: 0.000000 0.767033 20.8720 + 16: 0.000000 0.767033 20.8720 + 17: 0.000000 0.767033 20.8720 + 18: 0.000000 1.118726 30.4421 + 19: 0.000000 1.118726 30.4421 + 20: 0.000000 1.118726 30.4421 + 21: 0.000000 1.118726 30.4421 + 22: 0.000000 1.118726 30.4421 + 23: 0.000000 1.176081 32.0028 + 24: 0.000000 1.176081 32.0028 + 25: 0.000000 1.176081 32.0028 + 26: 0.000000 1.176081 32.0028 + 27: 0.000000 1.176081 32.0028 + 28: 0.000000 1.176081 32.0028 + 29: 0.000000 1.176081 32.0028 + 30: 0.000000 3.007599 81.8409 + 31: 0.000000 10.933791 297.5236 + 32: 0.000000 10.933791 297.5236 + 33: 0.000000 10.933791 297.5236 + 34: 0.000000 11.951757 325.2239 + 35: 0.000000 65.244454 1775.3919 + + +--------------------------------------------- +CAS-SCF STATES FOR BLOCK 1 MULT= 1 NROOTS= 1 +--------------------------------------------- + +ROOT 0: E= -14.6164970070 Eh + 0.90187 [ 0]: 2000 + 0.03271 [ 7]: 0020 + 0.03271 [ 4]: 0200 + 0.03271 [ 9]: 0002 + + +-------------- +DENSITY MATRIX +-------------- + + 0 1 2 3 + 0 1.803744 0.000000 -0.000000 0.000000 + 1 0.000000 0.065419 0.000000 -0.000000 + 2 -0.000000 0.000000 0.065419 -0.000000 + 3 0.000000 -0.000000 -0.000000 0.065419 +Trace of the electron density: 2.000000 + +----------------- +ENERGY COMPONENTS +----------------- + +One electron energy : -19.082324970 Eh -519.2565 eV +Two electron energy : 4.465827964 Eh 121.5214 eV +Nuclear repuslion energy : 0.000000000 Eh 0.0000 eV + ---------------- + -14.616497007 + +Kinetic energy : 14.616237387 Eh 397.7280 eV +Potential energy : -29.232734394 Eh -795.4631 eV +Virial ratio : -2.000017762 + ---------------- + -14.616497007 + +Core energy : -13.610095475 Eh -370.3495 eV + + +---------------------------- +LOEWDIN ORBITAL-COMPOSITIONS +---------------------------- + + 0 1 2 3 4 5 + -4.71184 -0.27779 0.11265 0.11265 0.11265 0.12774 + 2.00000 1.80374 0.06542 0.06542 0.06542 0.00000 + -------- -------- -------- -------- -------- -------- + 0 Be s 100.0 100.0 0.0 0.0 0.0 100.0 + 0 Be pz 0.0 0.0 36.8 19.7 43.5 0.0 + 0 Be px 0.0 0.0 1.2 60.1 38.7 0.0 + 0 Be py 0.0 0.0 62.0 20.3 17.8 0.0 + + 6 7 8 9 10 11 + 0.15093 0.15093 0.15093 0.27486 0.27486 0.27486 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 Be pz 0.3 0.1 99.6 0.0 0.0 0.0 + 0 Be px 98.0 1.7 0.3 0.0 0.0 0.0 + 0 Be py 1.7 98.2 0.1 0.0 0.0 0.0 + 0 Be dz2 0.0 0.0 0.0 14.1 85.9 0.0 + 0 Be dxz 0.0 0.0 0.0 0.0 0.0 96.5 + 0 Be dyz 0.0 0.0 0.0 0.0 0.0 2.7 + 0 Be dx2y2 0.0 0.0 0.0 85.9 14.1 0.0 + 0 Be dxy 0.0 0.0 0.0 0.0 0.0 0.7 + + 12 13 14 15 16 17 + 0.27486 0.27486 0.68112 0.76703 0.76703 0.76703 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 Be s 0.0 0.0 100.0 0.0 0.0 0.0 + 0 Be pz 0.0 0.0 0.0 0.0 0.4 99.6 + 0 Be px 0.0 0.0 0.0 17.5 82.3 0.2 + 0 Be py 0.0 0.0 0.0 82.5 17.4 0.2 + 0 Be dxz 3.4 0.1 0.0 0.0 0.0 0.0 + 0 Be dyz 86.4 10.9 0.0 0.0 0.0 0.0 + 0 Be dxy 10.2 89.0 0.0 0.0 0.0 0.0 + + 18 19 20 21 22 23 + 1.11873 1.11873 1.11873 1.11873 1.11873 1.17608 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 Be dz2 61.2 38.8 0.0 0.0 0.0 0.0 + 0 Be dxz 0.0 0.0 63.1 1.5 35.5 0.0 + 0 Be dyz 0.0 0.0 0.1 94.0 5.9 0.0 + 0 Be dx2y2 38.8 61.2 0.0 0.0 0.0 0.0 + 0 Be dxy 0.0 0.0 36.8 4.6 58.6 0.0 + 0 Be f0 0.0 0.0 0.0 0.0 0.0 6.1 + 0 Be f+1 0.0 0.0 0.0 0.0 0.0 16.5 + 0 Be f-1 0.0 0.0 0.0 0.0 0.0 18.6 + 0 Be f+3 0.0 0.0 0.0 0.0 0.0 27.8 + 0 Be f-3 0.0 0.0 0.0 0.0 0.0 31.1 + + 24 25 26 27 28 29 + 1.17608 1.17608 1.17608 1.17608 1.17608 1.17608 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 Be f0 79.2 14.7 0.0 0.0 0.0 0.0 + 0 Be f+1 7.3 13.6 2.5 59.7 0.5 0.0 + 0 Be f-1 0.4 18.5 37.5 0.7 24.3 0.0 + 0 Be f+2 0.0 0.0 36.1 3.8 60.1 0.0 + 0 Be f-2 0.0 0.0 0.0 0.0 0.0 100.0 + 0 Be f+3 12.4 22.5 1.6 35.5 0.3 0.0 + 0 Be f-3 0.7 30.7 22.3 0.4 14.8 0.0 + + 30 31 32 33 34 35 + 3.00760 10.93379 10.93379 10.93379 11.95176 65.24445 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 Be s 100.0 0.0 0.0 0.0 100.0 100.0 + 0 Be pz 0.0 0.1 0.4 99.5 0.0 0.0 + 0 Be px 0.0 68.1 31.4 0.4 0.0 0.0 + 0 Be py 0.0 31.7 68.2 0.1 0.0 0.0 + +------------------------------------------------------------------------------ + ORCA POPULATION ANALYSIS +------------------------------------------------------------------------------ +Input electron density ... casscf_beryllium_atom_nosym.scfp.tmp +BaseName (.gbw .S,...) ... casscf_beryllium_atom_nosym + + ******************************** + * MULLIKEN POPULATION ANALYSIS * + ******************************** + +----------------------- +MULLIKEN ATOMIC CHARGES +----------------------- + 0 Be: -0.000000 +Sum of atomic charges: -0.0000000 + +-------------------------------- +MULLIKEN REDUCED ORBITAL CHARGES +-------------------------------- + 0 Bes : 3.803744 s : 3.803744 + pz : 0.065419 p : 0.196256 + px : 0.065419 + py : 0.065419 + dz2 : 0.000000 d : 0.000000 + dxz : 0.000000 + dyz : 0.000000 + dx2y2 : 0.000000 + dxy : 0.000000 + f0 : 0.000000 f : 0.000000 + f+1 : 0.000000 + f-1 : 0.000000 + f+2 : 0.000000 + f-2 : 0.000000 + f+3 : 0.000000 + f-3 : 0.000000 + + + ******************************* + * LOEWDIN POPULATION ANALYSIS * + ******************************* + +---------------------- +LOEWDIN ATOMIC CHARGES +---------------------- + 0 Be: -0.000000 + +------------------------------- +LOEWDIN REDUCED ORBITAL CHARGES +------------------------------- + 0 Bes : 3.803744 s : 3.803744 + pz : 0.065419 p : 0.196256 + px : 0.065419 + py : 0.065419 + dz2 : 0.000000 d : 0.000000 + dxz : 0.000000 + dyz : 0.000000 + dx2y2 : 0.000000 + dxy : 0.000000 + f0 : 0.000000 f : 0.000000 + f+1 : 0.000000 + f-1 : 0.000000 + f+2 : 0.000000 + f-2 : 0.000000 + f+3 : 0.000000 + f-3 : 0.000000 + + + ***************************** + * MAYER POPULATION ANALYSIS * + ***************************** + + NA - Mulliken gross atomic population + ZA - Total nuclear charge + QA - Mulliken gross atomic charge + VA - Mayer's total valence + BVA - Mayer's bonded valence + FA - Mayer's free valence + + ATOM NA ZA QA VA BVA FA + 0 Be 4.0000 4.0000 -0.0000 0.7337 0.0000 0.7337 + + + +Transition Dipole Moments (a.u.) with input orbitals: +MO 0: + MO 2: 0.093193135 ( -0.010237452, -0.073358796, 0.056556538) + MO 3: 0.093193135 ( 0.072217563, -0.041953879, -0.041345568) + MO 4: 0.093193135 ( 0.058006711, 0.039285105, 0.061456182) +MO 1: + MO 2: 1.461436957 ( 0.160541767, 1.150398640, -0.886908838) + MO 3: 1.461436957 ( -1.132502042, 0.657912722, 0.648373312) + MO 4: 1.461436957 ( -0.909650176, -0.616061520, -0.963744125) +MO 2: +MO 3: +MO 4: + newgto Be + 0 15 + 1 29646.704407000001 0.000038108121 + 2 4428.761435400000 0.000297339519 + 3 1005.470133200000 0.001564012189 + 4 284.153395780000 0.006560695178 + 5 92.504356461000 0.023217277748 + 6 33.311016058000 0.069760234287 + 7 12.911553314000 0.170882796272 + 8 5.266549736100 0.318203370984 + 9 22.995386380000 -0.000026816811 + 10 6.623635417600 -0.000262295694 + 11 2.228959500300 0.379039345639 + 12 0.953024334500 0.186073662085 + 13 0.246516024400 0.006077980713 + 14 0.101538953100 -0.011158776982 + 15 0.041551374600 -0.001939287633 + 0 15 + 1 29646.704407000001 0.000006656479 + 2 4428.761435400000 0.000051937333 + 3 1005.470133200000 0.000273191476 + 4 284.153395780000 0.001145979558 + 5 92.504356461000 0.004055443055 + 6 33.311016058000 0.012185263955 + 7 12.911553314000 0.029848695310 + 8 5.266549736100 0.055581695023 + 9 22.995386380000 0.001089174539 + 10 6.623635417600 0.010653234928 + 11 2.228959500300 0.118820253833 + 12 0.953024334500 0.107296709006 + 13 0.246516024400 -0.284116196701 + 14 0.101538953100 -0.627982487568 + 15 0.041551374600 -0.214445193944 + 1 7 + 1 14.099789445000 0.004692860169 + 2 3.180318848200 0.029433152129 + 3 0.904892205000 0.119338052458 + 4 0.304115855100 0.359138995818 + 5 0.113026066600 0.606337401509 + 6 0.042831733700 0.037936248001 + 7 6.400000000000 -0.004718510828 + end + +------------------------------------------------------------- + Forming the transition density ... done in 0.000189 sec +------------------------------------------------------------- + + + +========================================== +CASSCF UV, CD spectra and dipole moments +========================================== +------------------- +ABSORPTION SPECTRUM +------------------- + +Center of mass = ( 0.0000, 0.0000, 0.0000) +Nuclear contribution to the dipole moment = 0.000000, 0.000000, 0.000000 au + +Calculating the dipole integrals ... done + +Ground state mult: 1 +Ground state block: 0 +Ground state root: 0 + + +------------------------------------------------------------------------------ + DIPOLE MOMENTS +------------------------------------------------------------------------------ + Root Block TX TY TZ |T| + (Debye) (Debye) (Debye) (Debye) +------------------------------------------------------------------------------ + 0 0 -0.00000 0.00000 -0.00000 0.00000 + +------- +TIMINGS +------- + +Total time ... 8.5 sec +Sum of individual times ... 0.4 sec ( 4.8%) + +Calculation of AO operators + F(Core) operator ... 0.1 sec ( 1.5%) + G(Act) operator ... 0.1 sec ( 0.7%) + J(AO) operators ... 0.2 sec ( 2.0%) +Calculation of MO transformed quantities + J(MO) operators ... 0.0 sec ( 0.0%) + (pq|rs) integrals ... 0.0 sec ( 0.0%) + AO->MO one electron integrals ... 0.0 sec ( 0.0%) +Configuration interaction steps + CI-setup phase ... 0.0 sec ( 0.1%) + CI-solution phase ... 0.0 sec ( 0.4%) + Generation of densities ... 0.0 sec ( 0.0%) +Orbital improvement steps + Orbital gradient ... 0.0 sec ( 0.0%) + O(1) converger ... 0.0 sec ( 0.1%) +Properties ... 0.0 sec ( 0.0%) + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -14.616497006964 +------------------------- -------------------- + + + *************************************** + * ORCA property calculations * + *************************************** + + --------------------- + Active property flags + --------------------- + (+) Dipole Moment + + +------------------------------------------------------------------------------ + ORCA ELECTRIC PROPERTIES CALCULATION +------------------------------------------------------------------------------ + +Dipole Moment Calculation ... on +Quadrupole Moment Calculation ... off +Polarizability Calculation ... off +GBWName ... casscf_beryllium_atom_nosym.gbw +Electron density file ... casscf_beryllium_atom_nosym.scfp.tmp + +------------- +DIPOLE MOMENT +------------- + X Y Z +Electronic contribution: -0.00000 0.00000 -0.00000 +Nuclear contribution : 0.00000 0.00000 0.00000 + ----------------------------------------- +Total Dipole Moment : -0.00000 0.00000 -0.00000 + ----------------------------------------- +Magnitude (a.u.) : 0.00000 +Magnitude (Debye) : 0.00000 + + +Timings for individual modules: + +Sum of individual times ... 33.196 sec (= 0.553 min) +GTO integral calculation ... 8.129 sec (= 0.135 min) 24.5 % +SCF iterations ... 8.274 sec (= 0.138 min) 24.9 % +CASSCF iterations ... 16.793 sec (= 0.280 min) 50.6 % + ****ORCA TERMINATED NORMALLY**** +TOTAL RUN TIME: 0 days 0 hours 0 minutes 41 seconds 207 msec diff --git a/ORCA/ORCA3.0/casscf_beryllium_atom_sym.in b/ORCA/ORCA3.0/casscf_beryllium_atom_sym.in new file mode 100644 index 0000000..74ad8e9 --- /dev/null +++ b/ORCA/ORCA3.0/casscf_beryllium_atom_sym.in @@ -0,0 +1,10 @@ +! def2-qzvpp verytightscf noautostart usesym + +%casscf + nel 2 + norb 4 + end + +* xyz 0 1 +Be 0 0 0 +* diff --git a/ORCA/ORCA3.0/casscf_beryllium_atom_sym.out b/ORCA/ORCA3.0/casscf_beryllium_atom_sym.out new file mode 100644 index 0000000..19a962a --- /dev/null +++ b/ORCA/ORCA3.0/casscf_beryllium_atom_sym.out @@ -0,0 +1,1041 @@ + + ***************** + * O R C A * + ***************** + + --- An Ab Initio, DFT and Semiempirical electronic structure package --- + + ####################################################### + # -***- # + # Department of molecular theory and spectroscopy # + # Directorship: Frank Neese # + # Max Planck Institute for Chemical Energy Conversion # + # D-45470 Muelheim/Ruhr # + # Germany # + # # + # All rights reserved # + # -***- # + ####################################################### + + + Program Version 3.0.3 - RELEASE - + + + With contributions from (in alphabetic order): + Ute Becker : Parallelization + Dmytro Bykov : SCF Hessian + Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI + Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods + Dimitrios Liakos : Extrapolation schemes; parallel MDCI + Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3 + Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density + Simone Kossmann : Meta GGA functionals, TD-DFT gradient, OOMP2, MP2 Hessian + Taras Petrenko : DFT Hessian,TD-DFT gradient, ASA and ECA modules, normal mode analysis, Resonance Raman, ABS, FL, XAS/XES, NRVS + Christoph Reimann : Effective Core Potentials + Michael Roemelt : Restricted open shell CIS + Christoph Riplinger : Improved optimizer, TS searches, QM/MM, DLPNO-CCSD + Barbara Sandhoefer : DKH picture change effects + Igor Schapiro : Molecular dynamics + Kantharuban Sivalingam : CASSCF convergence, NEVPT2 + Boris Wezisla : Elementary symmetry handling + Frank Wennmohs : Technical directorship + + + We gratefully acknowledge several colleagues who have allowed us to + interface, adapt or use parts of their codes: + Stefan Grimme, W. Hujo, H. Kruse, T. Risthaus : VdW corrections, initial TS optimization, + DFT functionals, gCP + Ed Valeev : LibInt (2-el integral package), F12 methods + Garnet Chan, S. Sharma, R. Olivares : DMRG + Ulf Ekstrom : XCFun DFT Library + Mihaly Kallay : mrcc (arbitrary order and MRCC methods) + Andreas Klamt, Michael Diedenhofen : otool_cosmo (COSMO solvation model) + Frank Weinhold : gennbo (NPA and NBO analysis) + Christopher J. Cramer and Donald G. Truhlar : smd solvation model + + + Your calculation uses the libint2 library for the computation of 2-el integrals + For citations please refer to: http://libint.valeyev.net + + This ORCA versions uses: + CBLAS interface : Fast vector & matrix operations + LAPACKE interface : Fast linear algebra routines + SCALAPACK package : Parallel linear algebra routines + + +Your calculation utilizes the basis: Ahlrichs-QZV +Cite in your paper: + +================================================================================ + WARNINGS + Please study these warnings very carefully! +================================================================================ +Now building the actual basis set + + +INFO : the flag for use of LIBINT has been found! + +================================================================================ + INPUT FILE +================================================================================ +NAME = casscf_beryllium_atom_sym.in +| 1> ! def2-qzvpp verytightscf noautostart usesym +| 2> +| 3> %casscf +| 4> nel 2 +| 5> norb 4 +| 6> end +| 7> +| 8> * xyz 0 1 +| 9> Be 0 0 0 +| 10> * +| 11> +| 12> ****END OF INPUT**** +================================================================================ + +------------------------------------------------------------------------------ + SYMMETRY HANDLING SETUP +------------------------------------------------------------------------------ + +------------------ +SYMMETRY DETECTION +------------------ +Preparing Data ... done +Detection Threshold: SymThresh ... 1.0000e-04 + +Point Group will now be determined: +Moving molecule to center of mass ... done + +POINT GROUP ... Kh + +The coordinates will now be cleaned: +Structure cleanup requested ... yes +Selected point group ... Kh +Cleaning Tolerance SymThresh ... 1.0000e-04 + +Cleaning coordinates ... done + +----------------------------------------------- +SYMMETRY-PERFECTED CARTESIAN COORDINATES (A.U.) +----------------------------------------------- +Warning (ORCA_SYM): Coordinates were not cleaned so far! + +------------------ +SYMMETRY REDUCTION +------------------ +ORCA supports only abelian point groups. +It is now checked, if the determined point group is supported: +Point Group ( Kh ) is ... NOT supported +Reducing to abelian subgroup ... D2h + +(Re)building abelian point group: +Creating Character Table ... done +Making direct product table ... done +Constructing symmetry operations ... done +Creating atom transfer table ... done +Creating asymmetric unit ... done + +---------------------- +ASYMMETRIC UNIT IN D2h +---------------------- + # AT MASS COORDS (A.U.) BAS + 0 Be 9.0120 0.00000000 0.00000000 0.00000000 0 + +---------------------- +SYMMETRY ADAPTED BASIS +---------------------- +The coefficients for the symmetry adapted linear combinations (SALCS) +of basis functions will now be computed: +Number of basis functions ... 36 +Preparing memory ... done +Constructing Gamma(red) ... done +Reducing Gamma(red) ... done +Constructing SALCs ... done +Checking SALC integrity ... nothing suspicious +Normalizing SALCs ... done + +Storing the symmetry object: +Symmetry file ... casscf_beryllium_atom_sym.sym.tmp +Writing symmetry information ... done + + **************************** + * Single Point Calculation * + **************************** + +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + Be 0.000000 0.000000 0.000000 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 Be 4.0000 0 9.012 0.000000000000000 0.000000000000000 0.000000000000000 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + Be 0 0 0 0.000000 0.000 0.000 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + Be 0 0 0 0.000000 0.000 0.000 + +--------------------- +BASIS SET INFORMATION +--------------------- +There are 1 groups of distinct atoms + + Group 1 Type Be : 15s7p2d1f contracted to 7s4p2d1f pattern {8211111/4111/11/1} + +Atom 0Be basis set group => 1 +------------------------------------------------------------------------------ + ORCA GTO INTEGRAL CALCULATION +------------------------------------------------------------------------------ + + BASIS SET STATISTICS AND STARTUP INFO + + # of primitive gaussian shells ... 25 + # of primitive gaussian functions ... 53 + # of contracted shell ... 14 + # of contracted basis functions ... 36 + Highest angular momentum ... 3 + Maximum contraction depth ... 8 + Integral package used ... LIBINT + Integral threshhold Thresh ... 1.000e-12 + Primitive cut-off TCut ... 1.000e-14 + + + INTEGRAL EVALUATION + + One electron integrals ... done + Pre-screening matrix ... done + Shell pair data ... done ( 0.000 sec) + +------------------------------------------------------------------------------- + ORCA SCF +------------------------------------------------------------------------------- + +------------ +SCF SETTINGS +------------ +Hamiltonian: + Ab initio Hamiltonian Method .... Hartree-Fock(GTOs) + + +General Settings: + Integral files IntName .... casscf_beryllium_atom_sym + Hartree-Fock type HFTyp .... CASSCF + Total Charge Charge .... 0 + Multiplicity Mult .... 1 + Number of Electrons NEL .... 4 + Basis Dimension Dim .... 36 + Nuclear Repulsion ENuc .... 0.0000000000 Eh + + Symmetry handling UseSym .... ON + Point group .... D2h + Used point group .... D2h + Number of irreps .... 8 + Irrep Ag has 11 symmetry adapted basis functions (ofs= 0) + Irrep B1g has 2 symmetry adapted basis functions (ofs= 11) + Irrep B2g has 2 symmetry adapted basis functions (ofs= 13) + Irrep B3g has 2 symmetry adapted basis functions (ofs= 15) + Irrep Au has 1 symmetry adapted basis functions (ofs= 17) + Irrep B1u has 6 symmetry adapted basis functions (ofs= 18) + Irrep B2u has 6 symmetry adapted basis functions (ofs= 24) + Irrep B3u has 6 symmetry adapted basis functions (ofs= 30) + + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 6.741e-03 +Time for diagonalization ... 0.000 sec +Threshold for overlap eigenvalues ... 1.000e-08 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.000 sec +Producing symmetrization matrix ... done ( 0.000 sec) +Total time needed ... 0.001 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.340 +Radial Grid Type RadialGrid ... Gauss-Chebyshev +Angular Grid (max. acc.) AngularGrid ... Lebedev-110 +Angular grid pruning method GridPruning ... 3 (G Style) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-12 +Integration weight cutoff WCut ... 1.0000e-14 +Grids for H and He will be reduced by one unit + +# of grid points (after initial pruning) ... 1678 ( 0.0 sec) +# of grid points (after weights+screening) ... 1678 ( 0.0 sec) +Grid point division into batches done ... 0.0 sec +Reduced shell lists constructed in 0.0 sec + +Total number of grid points ... 1678 +Total number of batches ... 27 +Average number of points per batch ... 62 +Average number of grid points per atom ... 1678 +Average number of shells per batch ... 11.54 (82.40%) +Average number of basis functions per batch ... 31.75 (88.19%) +Average number of large shells per batch ... 11.18 (96.90%) +Average number of large basis fcns per batch ... 31.39 (98.88%) +Maximum spatial batch extension ... 21.83, 39.91, 39.91 au +Average spatial batch extension ... 10.49, 12.28, 14.05 au + +Time for grid setup = 0.004 sec + +------------------------------ +INITIAL GUESS: MODEL POTENTIAL +------------------------------ +Loading Hartree-Fock densities ... done +Calculating cut-offs ... done +Setting up the integral package ... done +Initializing the effective Hamiltonian ... done +Starting the Coulomb interaction ... done ( 0.0 sec) +Reading the grid ... done +Mapping shells ... done +Starting the XC term evaluation ... done ( 0.0 sec) +done ( 0.0 sec) +Diagonalizing the Hamiltonian ... done ( 0.0 sec) +Back transforming the eigenvectors ... done ( 0.0 sec) +Now organizing SCF variables ... done +The symmetry of the initial guess is 1-Ag +Irrep occupations for operator 0 + Ag - 2 + B1g - 0 + B2g - 0 + B3g - 0 + Au - 0 + B1u - 1 + B2u - 1 + B3u - 1 + ------------------ + INITIAL GUESS DONE ( 0.1 sec) + ------------------ + + + ... the calculation is a CASSCF calculation -I'm leaving here GOOD LUCK!!! + +------------------------------------------------------------------------------- + ORCA-CASSCF +------------------------------------------------------------------------------- + + +Symmetry handling UseSym ... ON +Point group ... D2h +Used point group ... D2h +Number of irreps ... 8 + Irrep Ag has 11 SALCs (ofs= 0) #(closed)= 1 #(active)= 1 + Irrep B1g has 2 SALCs (ofs= 11) #(closed)= 0 #(active)= 0 + Irrep B2g has 2 SALCs (ofs= 13) #(closed)= 0 #(active)= 0 + Irrep B3g has 2 SALCs (ofs= 15) #(closed)= 0 #(active)= 0 + Irrep Au has 1 SALCs (ofs= 17) #(closed)= 0 #(active)= 0 + Irrep B1u has 6 SALCs (ofs= 18) #(closed)= 0 #(active)= 1 + Irrep B2u has 6 SALCs (ofs= 24) #(closed)= 0 #(active)= 1 + Irrep B3u has 6 SALCs (ofs= 30) #(closed)= 0 #(active)= 1 + Symmetries of active orbitals: + MO = 1 IRREP= 0 (Ag) + MO = 2 IRREP= 6 (B2u) + MO = 3 IRREP= 7 (B3u) + MO = 4 IRREP= 5 (B1u) + +Setting up the integral package ... done +Building the CAS space ... done (4 configurations for Mult=1 Irrep=0) + +SYSTEM-SPECIFIC SETTINGS: +Number of active electrons ... 2 +Number of active orbitals ... 4 +Total number of electrons ... 4 +Total number of orbitals ... 36 + +Determined orbital ranges: + Internal 0 - 0 ( 1 orbitals) + Active 1 - 4 ( 4 orbitals) + External 5 - 35 ( 31 orbitals) +Number of rotation parameters ... 34 + +CI-STEP: +Number of symmetry/multplity blocks ... 1 +BLOCK 1 WEIGHT= 1.0000 + Multiplicity ... 1 + Irrep ... 0 (Ag) + #(Configurations) ... 4 + #(CSFs) ... 4 + #(Roots) ... 1 + ROOT=0 WEIGHT= 1.000000 + + PrintLevel ... 1 +CI step strategy ... DIRECT (CSF) + N(GuessMat) ... 2064 + Max(Iter-CI) ... 35 + MaxDim(CI) ... 3 + MaxIter(CI) ... 64 + Energy Tolerance CI ... 1.00e-09 + Residual Tolerance CI ... 1.00e-09 + Shift(CI) ... 1.00e-13 + +INTEGRAL-TRANSFORMATION-STEP: + Algorithm ... EXACT + +ORBITAL-IMPROVEMENT-STEP: + Algorithm ... SuperCI + Default Parametrization ... CAYLEY + Options for diverging steps ... let the program figure out whats best + Act-Act rotations ... depends on algorithm used + FreezeIE ... 95.00% of ||g|| + Until reaching FreezeIE rotations with active orbitals are damped. + + MaxRot ... 2.00e-01 + TolU ... 5.00e-01 + MaxDampIter ... 3 + Approx. Fock at ... 1.000000e-02 density convergence + Level shift ... energy gap dependent + Switch step at gradient ... 3.00e-02 + Switch step at iteration ... 50 + Switch step to ... DIIS + +SCF-SETTINGS: + Incremental ... on + RIJCOSX approximation ... off + RI-JK approximation ... off + AO integral handling ... DIRECT + Integral Neglect Thresh ... 1.00e-12 + Primitive cutoff TCut ... 1.00e-14 + Energy convergence tolerance ... 1.00e-08 + Orbital gradient convergence ... 1.00e-05 + Max. number of iterations ... 75 + +FINAL ORBITALS: + Active Orbitals ... natural + Internal Orbitals ... canonical + External Orbitals ... canonical + +------------------ +CAS-SCF ITERATIONS +------------------ + + +MACRO-ITERATION 1: + --- Canonicalize Internal Space + --- Canonicalize External Space + --- Inactive Energy E0 = -13.60390391 Eh +CI-ITERATION 0: + -14.604424771 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE + + <<<<<<<<<<<<<<<<<>>>>>>>>>>>>>>>>> + +BLOCK 1 MULT= 1 NROOTS= 1 IRREP=Ag +ROOT 0: E= -14.6044247712 Eh + 0.90756 [ 0]: 2000 + 0.03081 [ 3]: 0002 + 0.03081 [ 1]: 0200 + 0.03081 [ 2]: 0020 + + <<<<<<<<<<<<<<<<<>>>>>>>>>>>>>>>>> + + E(CAS)= -14.604424771 Eh DE= 0.000000000 + --- Energy gap subspaces: Ext-Act = 0.095 Act-Int = 4.462 + N(occ)= 1.81512 0.06163 0.06163 0.06163 + ||g|| = 0.512945368 Max(G)= -0.341954278 Rot=30,0 + --- Orbital Update [ SuperCI] + SUPERCI-ITER 0: DE= -0.014000753 = 0.001192695 + SUPERCI-ITER 1: DE= -0.001471610 = 0.000056340 + SUPERCI-ITER 2: DE= -0.000199420 = 0.000033448 + SUPERCI-ITER 3: DE= -0.000004392 = 0.000000006 + SUPERCI-ITER 4: DE= -0.000000001 = 0.000000000 + = 1.000000000 DE(SX)=-0.015676176 + Largest coefficient in the normalized |SX> wavefunction= 0.134477135 + --- Forming Natural Orbitals + --- Density off from convergence (1.315e+00). Exact active Fock build + +MACRO-ITERATION 2: + --- Canonicalize Internal Space + --- Canonicalize External Space + --- Inactive Energy E0 = -13.60938958 Eh +CI-ITERATION 0: + -14.613485224 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -14.613485224 Eh DE= -0.009060452 + --- Energy gap subspaces: Ext-Act = 0.043 Act-Int = 4.454 + N(occ)= 1.79941 0.06686 0.06686 0.06686 + ||g|| = 0.242920111 Max(G)= -0.165949257 Rot=30,0 + --- Orbital Update [ SuperCI] + SUPERCI-ITER 0: DE= -0.003832536 = 0.000003679 + SUPERCI-ITER 1: DE= -0.000004789 = 0.000000167 + SUPERCI-ITER 2: DE= -0.000000204 = 0.000000001 + = 1.000000000 DE(SX)=-0.003837529 + Largest coefficient in the normalized |SX> wavefunction= 0.076290821 + --- Forming Natural Orbitals + --- Density off from convergence (1.574e-02). Exact active Fock build + +MACRO-ITERATION 3: + --- Canonicalize Internal Space + --- Canonicalize External Space + --- Inactive Energy E0 = -13.61083875 Eh +CI-ITERATION 0: + -14.615742927 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -14.615742927 Eh DE= -0.002257703 + --- Energy gap subspaces: Ext-Act = 0.029 Act-Int = 4.447 + N(occ)= 1.80069 0.06644 0.06644 0.06644 + ||g|| = 0.114179852 Max(G)= 0.076409293 Rot=30,0 + --- Orbital Update [ SuperCI] + SUPERCI-ITER 0: DE= -0.000660142 = 0.000000192 + SUPERCI-ITER 1: DE= -0.000000235 = 0.000000047 + SUPERCI-ITER 2: DE= -0.000000020 = 0.000000000 + = 1.000000000 DE(SX)=-0.000660397 + Largest coefficient in the normalized |SX> wavefunction= 0.030476638 + --- Forming Natural Orbitals + --- Density close to convergence (1.271e-03). Approximate active Fock build + +MACRO-ITERATION 4: + --- Canonicalize Internal Space + --- Canonicalize External Space + --- Inactive Energy E0 = -13.61106919 Eh +CI-ITERATION 0: + -14.616247197 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -14.616247197 Eh DE= -0.000504270 + --- Energy gap subspaces: Ext-Act = 0.023 Act-Int = 4.442 + N(occ)= 1.80255 0.06582 0.06582 0.06582 + ||g|| = 0.054797991 Max(G)= -0.034868559 Rot=30,0 + --- Orbital Update [ SuperCI] + SUPERCI-ITER 0: DE= -0.000139722 = 0.000000006 + SUPERCI-ITER 1: DE= -0.000000006 = 0.000000005 + SUPERCI-ITER 2: DE= -0.000000001 + = 1.000000000 DE(SX)=-0.000139729 + Largest coefficient in the normalized |SX> wavefunction= 0.009294810 + --- Forming Natural Orbitals + --- Density close to convergence (1.872e-03). Approximate active Fock build + +MACRO-ITERATION 5: + --- Canonicalize Internal Space + --- Canonicalize External Space + --- Inactive Energy E0 = -13.61095110 Eh +CI-ITERATION 0: + -14.616393839 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -14.616393839 Eh DE= -0.000146642 + --- Energy gap subspaces: Ext-Act = 0.020 Act-Int = 4.439 + N(occ)= 1.80310 0.06563 0.06563 0.06563 + ||g|| = 0.027552183 Max(G)= -0.015894555 Rot=30,0 + ===>>> Convergence to 3.0e-02 achieved - switching to Step=DIIS + --- Orbital Update [ DIIS] + --- S-Fitting active orbitals + --- Density close to convergence (5.592e-04). Approximate active Fock build + +MACRO-ITERATION 6: + --- Inactive Energy E0 = -13.61002771 Eh +CI-ITERATION 0: + -14.616478156 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -14.616478156 Eh DE= -0.000084317 + --- Energy gap subspaces: Ext-Act = 0.018 Act-Int = 4.435 + N(occ)= 1.80360 0.06547 0.06547 0.06547 + ||g|| = 0.018317894 Max(G)= -0.011874325 Rot=30,0 + --- Orbital Update [ DIIS] + --- S-Fitting active orbitals + --- Density close to convergence (5.130e-04). Approximate active Fock build + +MACRO-ITERATION 7: + --- Inactive Energy E0 = -13.61012151 Eh +CI-ITERATION 0: + -14.616490640 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -14.616490640 Eh DE= -0.000012484 + --- Energy gap subspaces: Ext-Act = 0.017 Act-Int = 4.435 + N(occ)= 1.80354 0.06549 0.06549 0.06549 + ||g|| = 0.014359670 Max(G)= -0.007928281 Rot=30,0 + --- Orbital Update [ DIIS] + --- S-Fitting active orbitals + --- Density close to convergence (5.969e-05). Approximate active Fock build + +MACRO-ITERATION 8: + --- Inactive Energy E0 = -13.61012484 Eh +CI-ITERATION 0: + -14.616495111 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -14.616495111 Eh DE= -0.000004471 + --- Energy gap subspaces: Ext-Act = 0.016 Act-Int = 4.435 + N(occ)= 1.80359 0.06547 0.06547 0.06547 + ||g|| = 0.004141539 Max(G)= 0.002976060 Rot=35,0 + --- Orbital Update [ DIIS] + --- S-Fitting active orbitals + --- Density close to convergence (4.830e-05). Approximate active Fock build + +MACRO-ITERATION 9: + --- Inactive Energy E0 = -13.61010476 Eh +CI-ITERATION 0: + -14.616496559 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -14.616496559 Eh DE= -0.000001448 + --- Energy gap subspaces: Ext-Act = 0.016 Act-Int = 4.434 + N(occ)= 1.80365 0.06545 0.06545 0.06545 + ||g|| = 0.002623648 Max(G)= -0.001963395 Rot=35,0 + --- Orbital Update [ DIIS] + --- S-Fitting active orbitals + --- Density close to convergence (6.649e-05). Approximate active Fock build + +MACRO-ITERATION 10: + --- Inactive Energy E0 = -13.61009451 Eh +CI-ITERATION 0: + -14.616496948 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -14.616496948 Eh DE= -0.000000389 + --- Energy gap subspaces: Ext-Act = 0.015 Act-Int = 4.434 + N(occ)= 1.80370 0.06543 0.06543 0.06543 + ||g|| = 0.000920309 Max(G)= 0.000676763 Rot=35,0 + --- Orbital Update [ DIIS] + --- S-Fitting active orbitals + --- Density close to convergence (4.684e-05). Approximate active Fock build + +MACRO-ITERATION 11: + --- Inactive Energy E0 = -13.61009534 Eh +CI-ITERATION 0: + -14.616497000 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -14.616497000 Eh DE= -0.000000052 + --- Energy gap subspaces: Ext-Act = 0.015 Act-Int = 4.434 + N(occ)= 1.80373 0.06542 0.06542 0.06542 + ||g|| = 0.000456574 Max(G)= -0.000309782 Rot=34,0 + --- Orbital Update [ DIIS] + --- S-Fitting active orbitals + --- Density close to convergence (2.951e-05). Approximate active Fock build + +MACRO-ITERATION 12: + --- Inactive Energy E0 = -13.61009547 Eh +CI-ITERATION 0: + -14.616497007 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -14.616497007 Eh DE= -0.000000007 + --- Energy gap subspaces: Ext-Act = 0.015 Act-Int = 4.434 + N(occ)= 1.80374 0.06542 0.06542 0.06542 + ||g|| = 0.000184163 Max(G)= 0.000129216 Rot=34,0 + ---- THE CAS-SCF ENERGY HAS CONVERGED ---- + --- FINALIZING ORBITALS --- + ---- DOING ONE FINAL ITERATION FOR PRINTING ---- + --- Forming Natural Orbitals + --- Canonicalize Internal Space + --- Canonicalize External Space + +MACRO-ITERATION 13: + --- Inactive Energy E0 = -13.61009547 Eh + --- All densities will be recomputed +CI-ITERATION 0: + -14.616497007 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -14.616497007 Eh DE= 0.000000000 + --- Energy gap subspaces: Ext-Act = 0.015 Act-Int = 4.434 + N(occ)= 1.80374 0.06542 0.06542 0.06542 + ||g|| = 0.000183955 Max(G)= -0.000129130 Rot=34,0 +-------------- +CASSCF RESULTS +-------------- + +Final CASSCF energy : -14.616497007 Eh -397.7351 eV + +Orbital Occ. Energy(Eh) Energy(eV): Sym + 0: 2.000000 -4.711840 -128.2157 1-Ag + 1: 1.803744 -0.277795 -7.5592 2-Ag + 2: 0.065419 0.112646 3.0653 1-B2u + 3: 0.065419 0.112646 3.0653 1-B3u + 4: 0.065419 0.112646 3.0653 1-B1u + 5: 0.000000 0.127743 3.4761 3-Ag + 6: 0.000000 0.150934 4.1071 2-B3u + 7: 0.000000 0.150934 4.1071 2-B1u + 8: 0.000000 0.150934 4.1071 2-B2u + 9: 0.000000 0.274858 7.4793 1-B2g + 10: 0.000000 0.274858 7.4793 1-B1g + 11: 0.000000 0.274858 7.4793 1-B3g + 12: 0.000000 0.274858 7.4793 4-Ag + 13: 0.000000 0.274858 7.4793 5-Ag + 14: 0.000000 0.681115 18.5341 6-Ag + 15: 0.000000 0.767033 20.8720 3-B2u + 16: 0.000000 0.767033 20.8720 3-B3u + 17: 0.000000 0.767033 20.8720 3-B1u + 18: 0.000000 1.118726 30.4421 2-B2g + 19: 0.000000 1.118726 30.4421 2-B1g + 20: 0.000000 1.118726 30.4421 2-B3g + 21: 0.000000 1.118726 30.4421 7-Ag + 22: 0.000000 1.118726 30.4421 8-Ag + 23: 0.000000 1.176081 32.0028 4-B3u + 24: 0.000000 1.176081 32.0028 4-B2u + 25: 0.000000 1.176081 32.0028 4-B1u + 26: 0.000000 1.176081 32.0028 5-B1u + 27: 0.000000 1.176081 32.0028 5-B3u + 28: 0.000000 1.176081 32.0028 5-B2u + 29: 0.000000 1.176081 32.0028 1-Au + 30: 0.000000 3.007599 81.8409 9-Ag + 31: 0.000000 10.933791 297.5236 6-B2u + 32: 0.000000 10.933791 297.5236 6-B3u + 33: 0.000000 10.933791 297.5236 6-B1u + 34: 0.000000 11.951757 325.2239 10-Ag + 35: 0.000000 65.244454 1775.3919 11-Ag + + +--------------------------------------------- +CAS-SCF STATES FOR BLOCK 1 MULT= 1 IRREP= Ag NROOTS= 1 +--------------------------------------------- + +ROOT 0: E= -14.6164970070 Eh + 0.90187 [ 0]: 2000 + 0.03271 [ 2]: 0020 + 0.03271 [ 3]: 0002 + 0.03271 [ 1]: 0200 + + +-------------- +DENSITY MATRIX +-------------- + + 0 1 2 3 + 0 1.803744 0.000000 0.000000 0.000000 + 1 0.000000 0.065419 0.000000 0.000000 + 2 0.000000 0.000000 0.065419 0.000000 + 3 0.000000 0.000000 0.000000 0.065419 +Trace of the electron density: 2.000000 + +----------------- +ENERGY COMPONENTS +----------------- + +One electron energy : -19.082324970 Eh -519.2565 eV +Two electron energy : 4.465827964 Eh 121.5214 eV +Nuclear repuslion energy : 0.000000000 Eh 0.0000 eV + ---------------- + -14.616497007 + +Kinetic energy : 14.616237387 Eh 397.7280 eV +Potential energy : -29.232734394 Eh -795.4631 eV +Virial ratio : -2.000017762 + ---------------- + -14.616497007 + +Core energy : -13.610095475 Eh -370.3495 eV + + +---------------------------- +LOEWDIN ORBITAL-COMPOSITIONS +---------------------------- + + 0 1 2 3 4 5 + -4.71184 -0.27779 0.11265 0.11265 0.11265 0.12774 + 2.00000 1.80374 0.06542 0.06542 0.06542 0.00000 + -------- -------- -------- -------- -------- -------- + 0 Be s 100.0 100.0 0.0 0.0 0.0 100.0 + 0 Be pz 0.0 0.0 0.0 0.0 100.0 0.0 + 0 Be px 0.0 0.0 0.0 100.0 0.0 0.0 + 0 Be py 0.0 0.0 100.0 0.0 0.0 0.0 + + 6 7 8 9 10 11 + 0.15093 0.15093 0.15093 0.27486 0.27486 0.27486 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 Be pz 0.0 100.0 0.0 0.0 0.0 0.0 + 0 Be px 100.0 0.0 0.0 0.0 0.0 0.0 + 0 Be py 0.0 0.0 100.0 0.0 0.0 0.0 + 0 Be dxz 0.0 0.0 0.0 100.0 0.0 0.0 + 0 Be dyz 0.0 0.0 0.0 0.0 0.0 100.0 + 0 Be dxy 0.0 0.0 0.0 0.0 100.0 0.0 + + 12 13 14 15 16 17 + 0.27486 0.27486 0.68112 0.76703 0.76703 0.76703 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 Be s 0.0 0.0 100.0 0.0 0.0 0.0 + 0 Be pz 0.0 0.0 0.0 0.0 0.0 100.0 + 0 Be px 0.0 0.0 0.0 0.0 100.0 0.0 + 0 Be py 0.0 0.0 0.0 100.0 0.0 0.0 + 0 Be dz2 0.0 100.0 0.0 0.0 0.0 0.0 + 0 Be dx2y2 100.0 0.0 0.0 0.0 0.0 0.0 + + 18 19 20 21 22 23 + 1.11873 1.11873 1.11873 1.11873 1.11873 1.17608 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 Be dz2 0.0 0.0 0.0 8.6 91.4 0.0 + 0 Be dxz 100.0 0.0 0.0 0.0 0.0 0.0 + 0 Be dyz 0.0 0.0 100.0 0.0 0.0 0.0 + 0 Be dx2y2 0.0 0.0 0.0 91.4 8.6 0.0 + 0 Be dxy 0.0 100.0 0.0 0.0 0.0 0.0 + 0 Be f+1 0.0 0.0 0.0 0.0 0.0 37.3 + 0 Be f+3 0.0 0.0 0.0 0.0 0.0 62.7 + + 24 25 26 27 28 29 + 1.17608 1.17608 1.17608 1.17608 1.17608 1.17608 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 Be f0 0.0 100.0 0.0 0.0 0.0 0.0 + 0 Be f+1 0.0 0.0 0.0 62.7 0.0 0.0 + 0 Be f-1 37.5 0.0 0.0 0.0 62.5 0.0 + 0 Be f+2 0.0 0.0 100.0 0.0 0.0 0.0 + 0 Be f-2 0.0 0.0 0.0 0.0 0.0 100.0 + 0 Be f+3 0.0 0.0 0.0 37.3 0.0 0.0 + 0 Be f-3 62.5 0.0 0.0 0.0 37.5 0.0 + + 30 31 32 33 34 35 + 3.00760 10.93379 10.93379 10.93379 11.95176 65.24445 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 Be s 100.0 0.0 0.0 0.0 100.0 100.0 + 0 Be pz 0.0 0.0 0.0 100.0 0.0 0.0 + 0 Be px 0.0 0.0 100.0 0.0 0.0 0.0 + 0 Be py 0.0 100.0 0.0 0.0 0.0 0.0 + +------------------------------------------------------------------------------ + ORCA POPULATION ANALYSIS +------------------------------------------------------------------------------ +Input electron density ... casscf_beryllium_atom_sym.scfp.tmp +BaseName (.gbw .S,...) ... casscf_beryllium_atom_sym + + ******************************** + * MULLIKEN POPULATION ANALYSIS * + ******************************** + +----------------------- +MULLIKEN ATOMIC CHARGES +----------------------- + 0 Be: 0.000000 +Sum of atomic charges: 0.0000000 + +-------------------------------- +MULLIKEN REDUCED ORBITAL CHARGES +-------------------------------- + 0 Bes : 3.803744 s : 3.803744 + pz : 0.065419 p : 0.196256 + px : 0.065419 + py : 0.065419 + dz2 : 0.000000 d : 0.000000 + dxz : 0.000000 + dyz : 0.000000 + dx2y2 : 0.000000 + dxy : 0.000000 + f0 : 0.000000 f : 0.000000 + f+1 : 0.000000 + f-1 : 0.000000 + f+2 : 0.000000 + f-2 : 0.000000 + f+3 : 0.000000 + f-3 : 0.000000 + + + ******************************* + * LOEWDIN POPULATION ANALYSIS * + ******************************* + +---------------------- +LOEWDIN ATOMIC CHARGES +---------------------- + 0 Be: 0.000000 + +------------------------------- +LOEWDIN REDUCED ORBITAL CHARGES +------------------------------- + 0 Bes : 3.803744 s : 3.803744 + pz : 0.065419 p : 0.196256 + px : 0.065419 + py : 0.065419 + dz2 : 0.000000 d : 0.000000 + dxz : 0.000000 + dyz : 0.000000 + dx2y2 : 0.000000 + dxy : 0.000000 + f0 : 0.000000 f : 0.000000 + f+1 : 0.000000 + f-1 : 0.000000 + f+2 : 0.000000 + f-2 : 0.000000 + f+3 : 0.000000 + f-3 : 0.000000 + + + ***************************** + * MAYER POPULATION ANALYSIS * + ***************************** + + NA - Mulliken gross atomic population + ZA - Total nuclear charge + QA - Mulliken gross atomic charge + VA - Mayer's total valence + BVA - Mayer's bonded valence + FA - Mayer's free valence + + ATOM NA ZA QA VA BVA FA + 0 Be 4.0000 4.0000 0.0000 0.7337 0.0000 0.7337 + + + +Transition Dipole Moments (a.u.) with input orbitals: +MO 0: + MO 2: 0.093193135 ( -0.000000000, 0.093193135, -0.000000000) + MO 3: 0.093193135 ( 0.093193135, -0.000000000, -0.000000000) + MO 4: 0.093193135 ( 0.000000000, 0.000000000, -0.093193135) +MO 1: + MO 2: 1.461436957 ( -0.000000000, 1.461436957, -0.000000000) + MO 3: 1.461436957 ( 1.461436957, -0.000000000, -0.000000000) + MO 4: 1.461436957 ( 0.000000000, 0.000000000, -1.461436957) +MO 2: +MO 3: +MO 4: + newgto Be + 0 15 + 1 29646.704407000001 0.000038108121 + 2 4428.761435400000 0.000297339519 + 3 1005.470133200000 0.001564012189 + 4 284.153395780000 0.006560695178 + 5 92.504356461000 0.023217277748 + 6 33.311016058000 0.069760234287 + 7 12.911553314000 0.170882796272 + 8 5.266549736100 0.318203370984 + 9 22.995386380000 -0.000026816811 + 10 6.623635417600 -0.000262295694 + 11 2.228959500300 0.379039345639 + 12 0.953024334500 0.186073662085 + 13 0.246516024400 0.006077980713 + 14 0.101538953100 -0.011158776982 + 15 0.041551374600 -0.001939287633 + 0 15 + 1 29646.704407000001 0.000006656479 + 2 4428.761435400000 0.000051937333 + 3 1005.470133200000 0.000273191476 + 4 284.153395780000 0.001145979558 + 5 92.504356461000 0.004055443055 + 6 33.311016058000 0.012185263955 + 7 12.911553314000 0.029848695310 + 8 5.266549736100 0.055581695023 + 9 22.995386380000 0.001089174539 + 10 6.623635417600 0.010653234928 + 11 2.228959500300 0.118820253833 + 12 0.953024334500 0.107296709006 + 13 0.246516024400 -0.284116196701 + 14 0.101538953100 -0.627982487568 + 15 0.041551374600 -0.214445193944 + 1 7 + 1 14.099789445000 0.004692860169 + 2 3.180318848200 0.029433152129 + 3 0.904892205000 0.119338052458 + 4 0.304115855100 0.359138995817 + 5 0.113026066600 0.606337401509 + 6 0.042831733700 0.037936248001 + 7 6.400000000000 -0.004718510828 + end + +------------------------------------------------------------- + Forming the transition density ... done in 0.000138 sec +------------------------------------------------------------- + + + +========================================== +CASSCF UV, CD spectra and dipole moments +========================================== +------------------- +ABSORPTION SPECTRUM +------------------- + +Center of mass = ( 0.0000, 0.0000, 0.0000) +Nuclear contribution to the dipole moment = 0.000000, 0.000000, 0.000000 au + +Calculating the dipole integrals ... done + +Ground state mult: 1 +Ground state block: 0 +Ground state root: 0 + + +------------------------------------------------------------------------------ + DIPOLE MOMENTS +------------------------------------------------------------------------------ + Root Block TX TY TZ |T| + (Debye) (Debye) (Debye) (Debye) +------------------------------------------------------------------------------ + 0 0 -0.00000 0.00000 0.00000 0.00000 + +------- +TIMINGS +------- + +Total time ... 0.5 sec +Sum of individual times ... 0.4 sec ( 71.2%) + +Calculation of AO operators + F(Core) operator ... 0.1 sec ( 25.6%) + G(Act) operator ... 0.0 sec ( 9.7%) + J(AO) operators ... 0.2 sec ( 30.9%) +Calculation of MO transformed quantities + J(MO) operators ... 0.0 sec ( 0.2%) + (pq|rs) integrals ... 0.0 sec ( 0.1%) + AO->MO one electron integrals ... 0.0 sec ( 0.1%) +Configuration interaction steps + CI-setup phase ... 0.0 sec ( 0.0%) + CI-solution phase ... 0.0 sec ( 2.5%) + Generation of densities ... 0.0 sec ( 0.1%) +Orbital improvement steps + Orbital gradient ... 0.0 sec ( 0.2%) + O(1) converger ... 0.0 sec ( 1.5%) +Properties ... 0.0 sec ( 0.2%) + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -14.616497006964 +------------------------- -------------------- + + + *************************************** + * ORCA property calculations * + *************************************** + + --------------------- + Active property flags + --------------------- + (+) Dipole Moment + + +------------------------------------------------------------------------------ + ORCA ELECTRIC PROPERTIES CALCULATION +------------------------------------------------------------------------------ + +Dipole Moment Calculation ... on +Quadrupole Moment Calculation ... off +Polarizability Calculation ... off +GBWName ... casscf_beryllium_atom_sym.gbw +Electron density file ... casscf_beryllium_atom_sym.scfp.tmp + +------------- +DIPOLE MOMENT +------------- + X Y Z +Electronic contribution: -0.00000 0.00000 0.00000 +Nuclear contribution : 0.00000 0.00000 0.00000 + ----------------------------------------- +Total Dipole Moment : -0.00000 0.00000 0.00000 + ----------------------------------------- +Magnitude (a.u.) : 0.00000 +Magnitude (Debye) : 0.00000 + + +Timings for individual modules: + +Sum of individual times ... 0.851 sec (= 0.014 min) +GTO integral calculation ... 0.174 sec (= 0.003 min) 20.5 % +SCF iterations ... 0.080 sec (= 0.001 min) 9.4 % +CASSCF iterations ... 0.597 sec (= 0.010 min) 70.1 % + ****ORCA TERMINATED NORMALLY**** +TOTAL RUN TIME: 0 days 0 hours 0 minutes 0 seconds 997 msec diff --git a/ORCA/ORCA4.0/casscf_beryllium_atom_nosym.in b/ORCA/ORCA4.0/casscf_beryllium_atom_nosym.in new file mode 100644 index 0000000..b6eeada --- /dev/null +++ b/ORCA/ORCA4.0/casscf_beryllium_atom_nosym.in @@ -0,0 +1,10 @@ +! def2-qzvpp verytightscf noautostart nousesym + +%casscf + nel 2 + norb 4 + end + +* xyz 0 1 +Be 0 0 0 +* diff --git a/ORCA/ORCA4.0/casscf_beryllium_atom_nosym.out b/ORCA/ORCA4.0/casscf_beryllium_atom_nosym.out new file mode 100644 index 0000000..7a0c87d --- /dev/null +++ b/ORCA/ORCA4.0/casscf_beryllium_atom_nosym.out @@ -0,0 +1,858 @@ + + ***************** + * O R C A * + ***************** + + --- An Ab Initio, DFT and Semiempirical electronic structure package --- + + ####################################################### + # -***- # + # Department of molecular theory and spectroscopy # + # Directorship: Frank Neese # + # Max Planck Institute for Chemical Energy Conversion # + # D-45470 Muelheim/Ruhr # + # Germany # + # # + # All rights reserved # + # -***- # + ####################################################### + + + Program Version 4.0.1.2 - RELEASE - + + + With contributions from (in alphabetic order): + Daniel Aravena : Magnetic Properties + Michael Atanasov : Ab Initio Ligand Field Theory + Ute Becker : Parallelization + Martin Brehm : Molecular dynamics + Dmytro Bykov : SCF Hessian + Vijay G. Chilkuri : MRCI spin determinant printing + Dipayan Datta : RHF DLPNO-CCSD density + Achintya Kumar Dutta : EOM-CC, STEOM-CC + Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI + Yang Guo : DLPNO-NEVPT2, CIM, IAO-localization + Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods + Lee Huntington : MR-EOM, pCC + Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3, EOM + Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density + Simone Kossmann : Meta GGA functionals, TD-DFT gradient, OOMP2, MP2 Hessian + Martin Krupicka : AUTO-CI + Dagmar Lenk : GEPOL surface + Dimitrios Liakos : Extrapolation schemes; parallel MDCI + Dimitrios Manganas : ROCIS; embedding schemes + Dimitrios Pantazis : SARC Basis sets + Taras Petrenko : DFT Hessian,TD-DFT gradient, ASA, ECA, R-Raman, ABS, FL, XAS/XES, NRVS + Peter Pinski : DLPNO-MP2 + Christoph Reimann : Effective Core Potentials + Marius Retegan : Local ZFS, SOC + Christoph Riplinger : Optimizer, TS searches, QM/MM, DLPNO-CCSD(T), (RO)-DLPNO pert. Triples + Tobias Risthaus : Range-separated hybrids, TD-DFT gradient, RPA, STAB + Michael Roemelt : Restricted open shell CIS + Masaaki Saitow : Open-shell DLPNO + Barbara Sandhoefer : DKH picture change effects + Kantharuban Sivalingam : CASSCF convergence, NEVPT2, FIC-MRCI + Georgi Stoychev : AutoAux + Boris Wezisla : Elementary symmetry handling + Frank Wennmohs : Technical directorship + + + We gratefully acknowledge several colleagues who have allowed us to + interface, adapt or use parts of their codes: + Stefan Grimme, W. Hujo, H. Kruse, : VdW corrections, initial TS optimization, + C. Bannwarth DFT functionals, gCP, sTDA/sTD-DF + Ed Valeev : LibInt (2-el integral package), F12 methods + Garnet Chan, S. Sharma, J. Yang, R. Olivares : DMRG + Ulf Ekstrom : XCFun DFT Library + Mihaly Kallay : mrcc (arbitrary order and MRCC methods) + Andreas Klamt, Michael Diedenhofen : otool_cosmo (COSMO solvation model) + Jiri Pittner, Ondrej Demel : Mk-CCSD + Frank Weinhold : gennbo (NPA and NBO analysis) + Christopher J. Cramer and Donald G. Truhlar : smd solvation model + + + Your calculation uses the libint2 library for the computation of 2-el integrals + For citations please refer to: http://libint.valeyev.net + + This ORCA versions uses: + CBLAS interface : Fast vector & matrix operations + LAPACKE interface : Fast linear algebra routines + SCALAPACK package : Parallel linear algebra routines + + +Your calculation utilizes the basis: def2-QZVPP + F. Weigend and R. Ahlrichs, Phys. Chem. Chem. Phys. 7, 3297 (2005). + +================================================================================ + WARNINGS + Please study these warnings very carefully! +================================================================================ + +Warning: TCutStore was < 0. Adjusted to Thresh (uncritical) + +INFO : the flag for use of LIBINT has been found! + +================================================================================ + INPUT FILE +================================================================================ +NAME = casscf_beryllium_atom_nosym.in +| 1> ! def2-qzvpp verytightscf noautostart nousesym +| 2> +| 3> %casscf +| 4> nel 2 +| 5> norb 4 +| 6> end +| 7> +| 8> * xyz 0 1 +| 9> Be 0 0 0 +| 10> * +| 11> +| 12> ****END OF INPUT**** +================================================================================ + + **************************** + * Single Point Calculation * + **************************** + +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + Be 0.000000 0.000000 0.000000 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 Be 4.0000 0 9.012 0.000000 0.000000 0.000000 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + Be 0 0 0 0.000000000000 0.00000000 0.00000000 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + Be 0 0 0 0.000000000000 0.00000000 0.00000000 + +--------------------- +BASIS SET INFORMATION +--------------------- +There are 1 groups of distinct atoms + + Group 1 Type Be : 15s7p2d1f contracted to 7s4p2d1f pattern {8211111/4111/11/1} + +Atom 0Be basis set group => 1 +------------------------------------------------------------------------------ + ORCA GTO INTEGRAL CALCULATION +------------------------------------------------------------------------------ + + BASIS SET STATISTICS AND STARTUP INFO + + # of primitive gaussian shells ... 25 + # of primitive gaussian functions ... 53 + # of contracted shells ... 14 + # of contracted basis functions ... 36 + Highest angular momentum ... 3 + Maximum contraction depth ... 8 + Integral package used ... LIBINT + Integral threshhold Thresh ... 1.000e-12 + Primitive cut-off TCut ... 1.000e-14 + + +------------------------------ INTEGRAL EVALUATION ---------------------------- + + + * One electron integrals + Pre-screening matrix ... done + Shell pair data ... done ( 0.000 sec) + +------------------------------------------------------------------------------- + ORCA SCF +------------------------------------------------------------------------------- + +------------ +SCF SETTINGS +------------ +Hamiltonian: + Ab initio Hamiltonian Method .... Hartree-Fock(GTOs) + + +General Settings: + Integral files IntName .... casscf_beryllium_atom_nosym + Hartree-Fock type HFTyp .... CASSCF + Total Charge Charge .... 0 + Multiplicity Mult .... 1 + Number of Electrons NEL .... 4 + Basis Dimension Dim .... 36 + Nuclear Repulsion ENuc .... 0.0000000000 Eh + + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 6.741e-03 +Time for diagonalization ... 0.070 sec +Threshold for overlap eigenvalues ... 1.000e-08 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.005 sec +Total time needed ... 0.075 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.340 +Radial Grid Type RadialGrid ... Gauss-Chebyshev +Angular Grid (max. acc.) AngularGrid ... Lebedev-110 +Angular grid pruning method GridPruning ... 3 (G Style) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-12 +Integration weight cutoff WCut ... 1.0000e-14 +Grids for H and He will be reduced by one unit + +# of grid points (after initial pruning) ... 1678 ( 0.0 sec) +# of grid points (after weights+screening) ... 1678 ( 0.0 sec) +Grid point division into batches done ... 0.0 sec +Reduced shell lists constructed in 0.0 sec + +Total number of grid points ... 1678 +Total number of batches ... 27 +Average number of points per batch ... 62 +Average number of grid points per atom ... 1678 +Average number of shells per batch ... 11.54 (82.40%) +Average number of basis functions per batch ... 31.75 (88.19%) +Average number of large shells per batch ... 11.21 (97.21%) +Average number of large basis fcns per batch ... 31.43 (98.99%) +Maximum spatial batch extension ... 21.83, 39.91, 39.91 au +Average spatial batch extension ... 10.55, 12.37, 14.01 au + +Time for grid setup = 0.024 sec + +------------------------------ +INITIAL GUESS: MODEL POTENTIAL +------------------------------ +Loading Hartree-Fock densities ... done +Calculating cut-offs ... done +Setting up the integral package ... done +Initializing the effective Hamiltonian ... done +Starting the Coulomb interaction ... done ( 0.0 sec) +Reading the grid ... done +Mapping shells ... done +Starting the XC term evaluation ... done ( 0.0 sec) +Transforming the Hamiltonian ... done ( 0.0 sec) +Diagonalizing the Hamiltonian ... done ( 0.0 sec) +Back transforming the eigenvectors ... done ( 0.0 sec) +Now organizing SCF variables ... done + ------------------ + INITIAL GUESS DONE ( 0.1 sec) + ------------------ + + + ... the calculation is a CASSCF calculation -I'm leaving here GOOD LUCK!!! + +------------------------------------------------------------------------------- + ORCA-CASSCF +------------------------------------------------------------------------------- + +Setting up the integral package ... done +Building the CAS space ... done (10 configurations for Mult=1) + +SYSTEM-SPECIFIC SETTINGS: +Number of active electrons ... 2 +Number of active orbitals ... 4 +Total number of electrons ... 4 +Total number of orbitals ... 36 + +Determined orbital ranges: + Internal 0 - 0 ( 1 orbitals) + Active 1 - 4 ( 4 orbitals) + External 5 - 35 ( 31 orbitals) +Number of rotation parameters ... 159 + +CI-STEP: +CI strategy ... General CI +Number of multiplicity blocks ... 1 +BLOCK 1 WEIGHT= 1.0000 + Multiplicity ... 1 + #(Configurations) ... 10 + #(CSFs) ... 10 + #(Roots) ... 1 + ROOT=0 WEIGHT= 1.000000 + + PrintLevel ... 1 + N(GuessMat) ... 512 + MaxDim(CI) ... 10 + MaxIter(CI) ... 64 + Energy Tolerance CI ... 1.00e-09 + Residual Tolerance CI ... 1.00e-09 + Shift(CI) ... 1.00e-04 + +INTEGRAL-TRANSFORMATION-STEP: + Algorithm ... EXACT + +ORBITAL-IMPROVEMENT-STEP: + Algorithm ... SuperCI(PT) + Default Parametrization ... CAYLEY + Act-Act rotations ... depends on algorithm used + + Note: SuperCI(PT) will ignore level shift, gradscaling, FreezeIE, FreezeAct and FreezeGrad + + MaxRot ... 2.00e-01 + Max. no of vectors (DIIS) ... 15 + DThresh (cut-off) metric ... 1.00e-06 + Switch step at gradient ... 3.00e-02 + Switch step at iteration ... 50 + Switch step to ... SuperCI(PT) + +SCF-SETTINGS: + Incremental ... on + RIJCOSX approximation ... off + RI-JK approximation ... off + AO integral handling ... DIRECT + Integral Neglect Thresh ... 1.00e-12 + Primitive cutoff TCut ... 1.00e-14 + Energy convergence tolerance ... 1.00e-08 + Orbital gradient convergence ... 1.00e-05 + Max. number of iterations ... 75 + +FINAL ORBITALS: + Active Orbitals ... natural + Internal Orbitals ... canonical + External Orbitals ... canonical + +------------------ +CAS-SCF ITERATIONS +------------------ + + +MACRO-ITERATION 1: + --- Inactive Energy E0 = -13.60390391 Eh +CI-ITERATION 0: + -14.604424771 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE + + <<<<<<<<<<<<<<<<<>>>>>>>>>>>>>>>>> + +BLOCK 1 MULT= 1 NROOTS= 1 +ROOT 0: E= -14.6044247712 Eh + 0.90756 [ 0]: 2000 + 0.03081 [ 9]: 0002 + 0.03081 [ 4]: 0200 + 0.03081 [ 7]: 0020 + + <<<<<<<<<<<<<<<<<>>>>>>>>>>>>>>>>> + + E(CAS)= -14.604424771 Eh DE= 0.000000000 + --- Canonicalize Internal Space + --- Canonicalize External Space + --- Energy gap subspaces: Ext-Act = 0.062 Act-Int = 4.462 + N(occ)= 1.81512 0.06163 0.06163 0.06163 + ||g|| = 0.512945368 Max(G)= 0.351846827 Rot=30,0 + --- Orbital Update [SuperCI(PT)] + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.342427500 Max(X)(6,3) = -0.188516161 + --- SFit(Active Orbitals) + +MACRO-ITERATION 2: + --- Inactive Energy E0 = -13.61070861 Eh +CI-ITERATION 0: + -14.615891588 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -14.615891588 Eh DE= -0.011466817 + --- Canonicalize Internal Space + --- Canonicalize External Space + --- Energy gap subspaces: Ext-Act = 0.032 Act-Int = 4.444 + N(occ)= 1.80034 0.06655 0.06655 0.06655 + ||g|| = 0.046434164 Max(G)= 0.025296620 Rot=30,0 + --- Orbital Update [SuperCI(PT)] + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.077240157 Max(X)(6,3) = -0.039342594 + --- SFit(Active Orbitals) + +MACRO-ITERATION 3: + --- Inactive Energy E0 = -13.61017255 Eh +CI-ITERATION 0: + -14.616467015 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -14.616467015 Eh DE= -0.000575427 + --- Canonicalize Internal Space + --- Canonicalize External Space + --- Energy gap subspaces: Ext-Act = 0.019 Act-Int = 4.437 + N(occ)= 1.80346 0.06551 0.06551 0.06551 + ||g|| = 0.010141554 Max(G)= -0.006282867 Rot=5,1 + --- Orbital Update [SuperCI(PT)] + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.011058651 Max(X)(7,4) = -0.005531063 + --- SFit(Active Orbitals) + +MACRO-ITERATION 4: + --- Inactive Energy E0 = -13.61008825 Eh +CI-ITERATION 0: + -14.616496888 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -14.616496888 Eh DE= -0.000029873 + --- Canonicalize Internal Space + --- Canonicalize External Space + --- Energy gap subspaces: Ext-Act = 0.015 Act-Int = 4.434 + N(occ)= 1.80382 0.06539 0.06539 0.06539 + ||g|| = 0.000764647 Max(G)= -0.000409109 Rot=34,0 + --- Orbital Update [SuperCI(PT)] + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.001059019 Max(X)(6,3) = 0.000448168 + --- SFit(Active Orbitals) + +MACRO-ITERATION 5: + --- Inactive Energy E0 = -13.61009983 Eh +CI-ITERATION 0: + -14.616497002 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -14.616497002 Eh DE= -0.000000114 + --- Canonicalize Internal Space + --- Canonicalize External Space + --- Energy gap subspaces: Ext-Act = 0.015 Act-Int = 4.434 + N(occ)= 1.80373 0.06542 0.06542 0.06542 + ||g|| = 0.000248514 Max(G)= 0.000174817 Rot=34,0 + --- Orbital Update [SuperCI(PT)] + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.000276300 Max(X)(6,2) = -0.000144795 + --- SFit(Active Orbitals) + +MACRO-ITERATION 6: + --- Inactive Energy E0 = -13.61009524 Eh +CI-ITERATION 0: + -14.616497008 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -14.616497008 Eh DE= -0.000000007 + --- Canonicalize Internal Space + --- Canonicalize External Space + --- Energy gap subspaces: Ext-Act = 0.015 Act-Int = 4.434 + N(occ)= 1.80375 0.06542 0.06542 0.06542 + ||g|| = 0.000016063 Max(G)= -0.000011575 Rot=14,1 + ---- THE CAS-SCF ENERGY HAS CONVERGED ---- + --- FINALIZING ORBITALS --- + ---- DOING ONE FINAL ITERATION FOR PRINTING ---- + --- Forming Natural Orbitals + --- Canonicalize Internal Space + --- Canonicalize External Space + +MACRO-ITERATION 7: + --- Inactive Energy E0 = -13.61009524 Eh + --- All densities will be recomputed +CI-ITERATION 0: + -14.616497008 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -14.616497008 Eh DE= -0.000000000 + --- Energy gap subspaces: Ext-Act = 0.015 Act-Int = 4.434 + N(occ)= 1.80375 0.06542 0.06542 0.06542 + ||g|| = 0.000016063 Max(G)= -0.000011575 Rot=14,1 +-------------- +CASSCF RESULTS +-------------- + +Final CASSCF energy : -14.616497008 Eh -397.7351 eV + +---------------- +ORBITAL ENERGIES +---------------- + + NO OCC E(Eh) E(eV) + 0 2.0000 -4.711845 -128.2158 + 1 1.8038 -0.277797 -7.5592 + 2 0.0654 0.112653 3.0655 + 3 0.0654 0.112653 3.0655 + 4 0.0654 0.112653 3.0655 + 5 0.0000 0.127743 3.4761 + 6 0.0000 0.150920 4.1067 + 7 0.0000 0.150920 4.1067 + 8 0.0000 0.150920 4.1067 + 9 0.0000 0.274858 7.4793 + 10 0.0000 0.274858 7.4793 + 11 0.0000 0.274858 7.4793 + 12 0.0000 0.274858 7.4793 + 13 0.0000 0.274858 7.4793 + 14 0.0000 0.681115 18.5341 + 15 0.0000 0.767036 20.8721 + 16 0.0000 0.767036 20.8721 + 17 0.0000 0.767036 20.8721 + 18 0.0000 1.118724 30.4420 + 19 0.0000 1.118724 30.4420 + 20 0.0000 1.118724 30.4420 + 21 0.0000 1.118724 30.4420 + 22 0.0000 1.118724 30.4420 + 23 0.0000 1.176080 32.0028 + 24 0.0000 1.176080 32.0028 + 25 0.0000 1.176080 32.0028 + 26 0.0000 1.176080 32.0028 + 27 0.0000 1.176080 32.0028 + 28 0.0000 1.176080 32.0028 + 29 0.0000 1.176080 32.0028 + 30 0.0000 3.007595 81.8408 + 31 0.0000 10.933785 297.5234 + 32 0.0000 10.933785 297.5234 + 33 0.0000 10.933785 297.5234 + 34 0.0000 11.951752 325.2237 + 35 0.0000 65.244448 1775.3917 + + +--------------------------------------------- +CAS-SCF STATES FOR BLOCK 1 MULT= 1 NROOTS= 1 +--------------------------------------------- + +ROOT 0: E= -14.6164970082 Eh + 0.90188 [ 0]: 2000 + 0.03271 [ 9]: 0002 + 0.03271 [ 7]: 0020 + 0.03271 [ 4]: 0200 + + +-------------- +DENSITY MATRIX +-------------- + + 0 1 2 3 + 0 1.803752 -0.000000 0.000000 0.000000 + 1 -0.000000 0.065416 -0.000000 0.000000 + 2 0.000000 -0.000000 0.065416 -0.000000 + 3 0.000000 0.000000 -0.000000 0.065416 +Trace of the electron density: 2.000000 + +----------------- +ENERGY COMPONENTS +----------------- + +One electron energy : -19.082312356 Eh -519.2561 eV +Two electron energy : 4.465815348 Eh 121.5210 eV +Nuclear repuslion energy : 0.000000000 Eh 0.0000 eV + ---------------- + -14.616497008 + +Kinetic energy : 14.616237926 Eh 397.7281 eV +Potential energy : -29.232734934 Eh -795.4632 eV +Virial ratio : -2.000017726 + ---------------- + -14.616497008 + +Core energy : -13.610095236 Eh -370.3495 eV + + +---------------------------- +LOEWDIN ORBITAL-COMPOSITIONS +---------------------------- + + 0 1 2 3 4 5 + -4.71185 -0.27780 0.11265 0.11265 0.11265 0.12774 + 2.00000 1.80375 0.06542 0.06542 0.06542 0.00000 + -------- -------- -------- -------- -------- -------- + 0 Be s 100.0 100.0 0.0 0.0 0.0 100.0 + 0 Be pz 0.0 0.0 0.1 99.9 0.0 0.0 + 0 Be px 0.0 0.0 99.9 0.1 0.0 0.0 + 0 Be py 0.0 0.0 0.0 0.0 100.0 0.0 + + 6 7 8 9 10 11 + 0.15092 0.15092 0.15092 0.27486 0.27486 0.27486 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 Be pz 0.3 65.8 33.9 0.0 0.0 0.0 + 0 Be px 0.5 34.2 65.3 0.0 0.0 0.0 + 0 Be py 99.2 0.0 0.8 0.0 0.0 0.0 + 0 Be dxz 0.0 0.0 0.0 4.1 86.3 9.6 + 0 Be dyz 0.0 0.0 0.0 95.6 3.1 1.3 + 0 Be dxy 0.0 0.0 0.0 0.2 10.6 89.2 + + 12 13 14 15 16 17 + 0.27486 0.27486 0.68111 0.76704 0.76704 0.76704 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 Be s 0.0 0.0 100.0 0.0 0.0 0.0 + 0 Be pz 0.0 0.0 0.0 77.6 2.1 20.3 + 0 Be px 0.0 0.0 0.0 0.9 97.4 1.7 + 0 Be py 0.0 0.0 0.0 21.5 0.5 78.0 + 0 Be dz2 87.4 12.6 0.0 0.0 0.0 0.0 + 0 Be dx2y2 12.6 87.4 0.0 0.0 0.0 0.0 + + 18 19 20 21 22 23 + 1.11872 1.11872 1.11872 1.11872 1.11872 1.17608 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 Be dz2 0.0 0.0 0.0 25.1 74.9 0.0 + 0 Be dxz 0.7 39.9 59.4 0.0 0.0 0.0 + 0 Be dyz 24.2 41.8 33.9 0.0 0.0 0.0 + 0 Be dx2y2 0.0 0.0 0.0 74.9 25.1 0.0 + 0 Be dxy 75.1 18.3 6.6 0.0 0.0 0.0 + 0 Be f-2 0.0 0.0 0.0 0.0 0.0 100.0 + + 24 25 26 27 28 29 + 1.17608 1.17608 1.17608 1.17608 1.17608 1.17608 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 Be f0 0.0 0.0 0.0 0.0 0.0 99.9 + 0 Be f+1 4.6 45.2 13.6 23.8 12.7 0.0 + 0 Be f-1 36.8 0.7 25.4 13.0 24.0 0.0 + 0 Be f+2 33.9 28.1 37.9 0.0 0.0 0.0 + 0 Be f+3 3.0 25.6 7.9 40.4 23.1 0.0 + 0 Be f-3 21.6 0.3 15.1 22.7 40.2 0.0 + + 30 31 32 33 34 35 + 3.00760 10.93379 10.93379 10.93379 11.95175 65.24445 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 Be s 100.0 0.0 0.0 0.0 100.0 100.0 + 0 Be pz 0.0 4.1 2.7 93.3 0.0 0.0 + 0 Be px 0.0 63.3 36.3 0.4 0.0 0.0 + 0 Be py 0.0 32.7 61.1 6.3 0.0 0.0 + + +---------------------------- +LOEWDIN REDUCED ACTIVE MOs +---------------------------- + + 0 1 2 3 4 5 + -4.71185 -0.27780 0.11265 0.11265 0.11265 0.12774 + 2.00000 1.80375 0.06542 0.06542 0.06542 0.00000 + -------- -------- -------- -------- -------- -------- + 0 Be s 100.0 100.0 0.0 0.0 0.0 100.0 + 0 Be pz 0.0 0.0 0.1 99.9 0.0 0.0 + 0 Be px 0.0 0.0 99.9 0.1 0.0 0.0 + 0 Be py 0.0 0.0 0.0 0.0 100.0 0.0 + +------------------------------------------------------------------------------ + ORCA POPULATION ANALYSIS +------------------------------------------------------------------------------ +Input electron density ... casscf_beryllium_atom_nosym.scfp.tmp +BaseName (.gbw .S,...) ... casscf_beryllium_atom_nosym + + ******************************** + * MULLIKEN POPULATION ANALYSIS * + ******************************** + +----------------------- +MULLIKEN ATOMIC CHARGES +----------------------- + 0 Be: 0.000000 +Sum of atomic charges: 0.0000000 + +-------------------------------- +MULLIKEN REDUCED ORBITAL CHARGES +-------------------------------- + 0 Bes : 3.803752 s : 3.803752 + pz : 0.065416 p : 0.196248 + px : 0.065416 + py : 0.065416 + dz2 : 0.000000 d : 0.000000 + dxz : 0.000000 + dyz : 0.000000 + dx2y2 : 0.000000 + dxy : 0.000000 + f0 : 0.000000 f : 0.000000 + f+1 : 0.000000 + f-1 : 0.000000 + f+2 : 0.000000 + f-2 : 0.000000 + f+3 : 0.000000 + f-3 : 0.000000 + + + ******************************* + * LOEWDIN POPULATION ANALYSIS * + ******************************* + +---------------------- +LOEWDIN ATOMIC CHARGES +---------------------- + 0 Be: 0.000000 + +------------------------------- +LOEWDIN REDUCED ORBITAL CHARGES +------------------------------- + 0 Bes : 3.803752 s : 3.803752 + pz : 0.065416 p : 0.196248 + px : 0.065416 + py : 0.065416 + dz2 : 0.000000 d : 0.000000 + dxz : 0.000000 + dyz : 0.000000 + dx2y2 : 0.000000 + dxy : 0.000000 + f0 : 0.000000 f : 0.000000 + f+1 : 0.000000 + f-1 : 0.000000 + f+2 : 0.000000 + f-2 : 0.000000 + f+3 : 0.000000 + f-3 : 0.000000 + + + ***************************** + * MAYER POPULATION ANALYSIS * + ***************************** + + NA - Mulliken gross atomic population + ZA - Total nuclear charge + QA - Mulliken gross atomic charge + VA - Mayer's total valence + BVA - Mayer's bonded valence + FA - Mayer's free valence + + ATOM NA ZA QA VA BVA FA + 0 Be 4.0000 4.0000 0.0000 0.7336 0.0000 0.7336 + + + +Transition Dipole Moments (a.u.) with input orbitals: +MO 0: + MO 2: 0.093188947 ( 0.093134333, 0.001336522, -0.002896466) + MO 3: 0.093188947 ( 0.002886277, 0.000725351, 0.093141414) + MO 4: 0.093188947 ( 0.001358386, -0.093176539, 0.000683530) +MO 1: + MO 2: 1.461408146 ( -1.460551682, -0.020959618, 0.045422979) + MO 3: 1.461408146 ( -0.045263194, -0.011375097, -1.460662733) + MO 4: 1.461408146 ( -0.021302484, 1.461213561, -0.010719263) +MO 2: +MO 3: +MO 4: + newgto Be + 0 15 + 1 29646.704407000001 0.000038108224 + 2 4428.761435400000 0.000297340321 + 3 1005.470133200000 0.001564016408 + 4 284.153395780000 0.006560712877 + 5 92.504356461000 0.023217340382 + 6 33.311016058000 0.069760422481 + 7 12.911553314000 0.170883257267 + 8 5.266549736100 0.318204229410 + 9 22.995386380000 -0.000026605257 + 10 6.623635417600 -0.000260226477 + 11 2.228959500300 0.379026890551 + 12 0.953024334500 0.186086635305 + 13 0.246516024400 0.006073816978 + 14 0.101538953100 -0.011158857101 + 15 0.041551374600 -0.001939619455 + 0 15 + 1 29646.704407000001 0.000006656465 + 2 4428.761435400000 0.000051937223 + 3 1005.470133200000 0.000273190897 + 4 284.153395780000 0.001145977130 + 5 92.504356461000 0.004055434462 + 6 33.311016058000 0.012185238136 + 7 12.911553314000 0.029848632063 + 8 5.266549736100 0.055581577250 + 9 22.995386380000 0.001088706138 + 10 6.623635417600 0.010648653488 + 11 2.228959500300 0.118828786568 + 12 0.953024334500 0.107283329848 + 13 0.246516024400 -0.284089779427 + 14 0.101538953100 -0.628004193293 + 15 0.041551374600 -0.214441958613 + 1 7 + 1 14.099789445000 0.004692441536 + 2 3.180318848200 0.029430526501 + 3 0.904892205000 0.119327406732 + 4 0.304115855100 0.359106958296 + 5 0.113026066600 0.606477568469 + 6 0.042831733700 0.037784957343 + 7 6.400000000000 -0.004717453605 + end + +------------------------------------------------------------- + Forming the transition density ... done in 0.000700 sec +------------------------------------------------------------- + + + +========================================== +CASSCF UV, CD spectra and dipole moments +========================================== +------------------- +ABSORPTION SPECTRUM +------------------- + +Center of mass = ( 0.0000, 0.0000, 0.0000) +Nuclear contribution to the dipole moment = 0.000000, 0.000000, 0.000000 au + +Calculating the dipole integrals ... done + +Ground state mult: 1 +Ground state block: 0 +Ground state root: 0 + + +------------------------------------------------------------------------------ + DIPOLE MOMENTS +------------------------------------------------------------------------------ + Root Block TX TY TZ |T| + (Debye) (Debye) (Debye) (Debye) +------------------------------------------------------------------------------ + 0 0 0.00000 -0.00000 0.00000 0.00000 + +------- +TIMINGS +------- + +Total time ... 0.5 sec +Sum of individual times ... 0.3 sec ( 57.5%) + +Calculation of AO operators + F(Core) operator ... 0.0 sec ( 6.3%) + G(Act) operator ... 0.1 sec ( 14.3%) + J(AO) operators ... 0.1 sec ( 16.3%) +Calculation of MO transformed quantities + J(MO) operators ... 0.0 sec ( 0.0%) + (pq|rs) integrals ... 0.0 sec ( 0.1%) + AO->MO one electron integrals ... 0.0 sec ( 4.9%) +Configuration interaction steps + CI-setup phase ... 0.0 sec ( 2.0%) + CI-solution phase ... 0.1 sec ( 13.1%) + Generation of densities ... 0.0 sec ( 0.1%) +Orbital improvement steps + Orbital gradient ... 0.0 sec ( 0.1%) + O(1) converger ... 0.0 sec ( 0.1%) +Properties ... 0.0 sec ( 0.3%) + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -14.616497008249 +------------------------- -------------------- + + + *************************************** + * ORCA property calculations * + *************************************** + + --------------------- + Active property flags + --------------------- + (+) Dipole Moment + + +------------------------------------------------------------------------------ + ORCA ELECTRIC PROPERTIES CALCULATION +------------------------------------------------------------------------------ + +Dipole Moment Calculation ... on +Quadrupole Moment Calculation ... off +Polarizability Calculation ... off +GBWName ... casscf_beryllium_atom_nosym.gbw +Electron density file ... casscf_beryllium_atom_nosym.scfp.tmp +The origin for moment calculation is the CENTER OF MASS = ( 0.000000, 0.000000 0.000000) + +------------- +DIPOLE MOMENT +------------- + X Y Z +Electronic contribution: 0.00000 -0.00000 0.00000 +Nuclear contribution : 0.00000 0.00000 0.00000 + ----------------------------------------- +Total Dipole Moment : 0.00000 -0.00000 0.00000 + ----------------------------------------- +Magnitude (a.u.) : 0.00000 +Magnitude (Debye) : 0.00000 + + +Timings for individual modules: + +Sum of individual times ... 1.655 sec (= 0.028 min) +GTO integral calculation ... 0.280 sec (= 0.005 min) 16.9 % +SCF iterations ... 0.244 sec (= 0.004 min) 14.7 % +CASSCF iterations ... 1.131 sec (= 0.019 min) 68.3 % + ****ORCA TERMINATED NORMALLY**** +TOTAL RUN TIME: 0 days 0 hours 0 minutes 1 seconds 990 msec diff --git a/ORCA/ORCA4.0/casscf_beryllium_atom_sym.in b/ORCA/ORCA4.0/casscf_beryllium_atom_sym.in new file mode 100644 index 0000000..74ad8e9 --- /dev/null +++ b/ORCA/ORCA4.0/casscf_beryllium_atom_sym.in @@ -0,0 +1,10 @@ +! def2-qzvpp verytightscf noautostart usesym + +%casscf + nel 2 + norb 4 + end + +* xyz 0 1 +Be 0 0 0 +* diff --git a/ORCA/ORCA4.0/casscf_beryllium_atom_sym.out b/ORCA/ORCA4.0/casscf_beryllium_atom_sym.out new file mode 100644 index 0000000..9dee232 --- /dev/null +++ b/ORCA/ORCA4.0/casscf_beryllium_atom_sym.out @@ -0,0 +1,968 @@ + + ***************** + * O R C A * + ***************** + + --- An Ab Initio, DFT and Semiempirical electronic structure package --- + + ####################################################### + # -***- # + # Department of molecular theory and spectroscopy # + # Directorship: Frank Neese # + # Max Planck Institute for Chemical Energy Conversion # + # D-45470 Muelheim/Ruhr # + # Germany # + # # + # All rights reserved # + # -***- # + ####################################################### + + + Program Version 4.0.1.2 - RELEASE - + + + With contributions from (in alphabetic order): + Daniel Aravena : Magnetic Properties + Michael Atanasov : Ab Initio Ligand Field Theory + Ute Becker : Parallelization + Martin Brehm : Molecular dynamics + Dmytro Bykov : SCF Hessian + Vijay G. Chilkuri : MRCI spin determinant printing + Dipayan Datta : RHF DLPNO-CCSD density + Achintya Kumar Dutta : EOM-CC, STEOM-CC + Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI + Yang Guo : DLPNO-NEVPT2, CIM, IAO-localization + Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods + Lee Huntington : MR-EOM, pCC + Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3, EOM + Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density + Simone Kossmann : Meta GGA functionals, TD-DFT gradient, OOMP2, MP2 Hessian + Martin Krupicka : AUTO-CI + Dagmar Lenk : GEPOL surface + Dimitrios Liakos : Extrapolation schemes; parallel MDCI + Dimitrios Manganas : ROCIS; embedding schemes + Dimitrios Pantazis : SARC Basis sets + Taras Petrenko : DFT Hessian,TD-DFT gradient, ASA, ECA, R-Raman, ABS, FL, XAS/XES, NRVS + Peter Pinski : DLPNO-MP2 + Christoph Reimann : Effective Core Potentials + Marius Retegan : Local ZFS, SOC + Christoph Riplinger : Optimizer, TS searches, QM/MM, DLPNO-CCSD(T), (RO)-DLPNO pert. Triples + Tobias Risthaus : Range-separated hybrids, TD-DFT gradient, RPA, STAB + Michael Roemelt : Restricted open shell CIS + Masaaki Saitow : Open-shell DLPNO + Barbara Sandhoefer : DKH picture change effects + Kantharuban Sivalingam : CASSCF convergence, NEVPT2, FIC-MRCI + Georgi Stoychev : AutoAux + Boris Wezisla : Elementary symmetry handling + Frank Wennmohs : Technical directorship + + + We gratefully acknowledge several colleagues who have allowed us to + interface, adapt or use parts of their codes: + Stefan Grimme, W. Hujo, H. Kruse, : VdW corrections, initial TS optimization, + C. Bannwarth DFT functionals, gCP, sTDA/sTD-DF + Ed Valeev : LibInt (2-el integral package), F12 methods + Garnet Chan, S. Sharma, J. Yang, R. Olivares : DMRG + Ulf Ekstrom : XCFun DFT Library + Mihaly Kallay : mrcc (arbitrary order and MRCC methods) + Andreas Klamt, Michael Diedenhofen : otool_cosmo (COSMO solvation model) + Jiri Pittner, Ondrej Demel : Mk-CCSD + Frank Weinhold : gennbo (NPA and NBO analysis) + Christopher J. Cramer and Donald G. Truhlar : smd solvation model + + + Your calculation uses the libint2 library for the computation of 2-el integrals + For citations please refer to: http://libint.valeyev.net + + This ORCA versions uses: + CBLAS interface : Fast vector & matrix operations + LAPACKE interface : Fast linear algebra routines + SCALAPACK package : Parallel linear algebra routines + + +Your calculation utilizes the basis: def2-QZVPP + F. Weigend and R. Ahlrichs, Phys. Chem. Chem. Phys. 7, 3297 (2005). + +================================================================================ + WARNINGS + Please study these warnings very carefully! +================================================================================ + +Warning: TCutStore was < 0. Adjusted to Thresh (uncritical) + +INFO : the flag for use of LIBINT has been found! + +================================================================================ + INPUT FILE +================================================================================ +NAME = casscf_beryllium_atom_sym.in +| 1> ! def2-qzvpp verytightscf noautostart usesym +| 2> +| 3> %casscf +| 4> nel 2 +| 5> norb 4 +| 6> end +| 7> +| 8> * xyz 0 1 +| 9> Be 0 0 0 +| 10> * +| 11> +| 12> ****END OF INPUT**** +================================================================================ + +------------------------------------------------------------------------------ + SYMMETRY HANDLING SETUP +------------------------------------------------------------------------------ + +------------------ +SYMMETRY DETECTION +------------------ +Preparing Data ... done +Detection Threshold: SymThresh ... 1.0000e-04 + +Point Group will now be determined: +Moving molecule to center of mass ... done + +POINT GROUP ... Kh + +The coordinates will now be cleaned: +Structure cleanup requested ... yes +Selected point group ... Kh +Cleaning Tolerance SymThresh ... 1.0000e-04 + +Cleaning coordinates ... done + +----------------------------------------------- +SYMMETRY-PERFECTED CARTESIAN COORDINATES (A.U.) +----------------------------------------------- +Warning (ORCA_SYM): Coordinates were not cleaned so far! + +------------------ +SYMMETRY REDUCTION +------------------ +ORCA supports only abelian point groups. +It is now checked, if the determined point group is supported: +Point Group ( Kh ) is ... NOT supported +Reducing to abelian subgroup ... D2h + +(Re)building abelian point group: +Creating Character Table ... done +Making direct product table ... done +Constructing symmetry operations ... done +Creating atom transfer table ... done +Creating asymmetric unit ... done + +---------------------- +ASYMMETRIC UNIT IN D2h +---------------------- + # AT MASS COORDS (A.U.) BAS + 0 Be 9.0120 0.00000000 0.00000000 0.00000000 0 + +---------------------- +SYMMETRY ADAPTED BASIS +---------------------- +The coefficients for the symmetry adapted linear combinations (SALCS) +of basis functions will now be computed: +Number of basis functions ... 36 +Preparing memory ... done +Constructing Gamma(red) ... done +Reducing Gamma(red) ... done +Constructing SALCs ... done +Checking SALC integrity ... nothing suspicious +Normalizing SALCs ... done + +Storing the symmetry object: +Symmetry file ... casscf_beryllium_atom_sym.sym.tmp +Writing symmetry information ... done + + **************************** + * Single Point Calculation * + **************************** + +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + Be 0.000000 0.000000 0.000000 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 Be 4.0000 0 9.012 0.000000 0.000000 0.000000 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + Be 0 0 0 0.000000000000 0.00000000 0.00000000 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + Be 0 0 0 0.000000000000 0.00000000 0.00000000 + +--------------------- +BASIS SET INFORMATION +--------------------- +There are 1 groups of distinct atoms + + Group 1 Type Be : 15s7p2d1f contracted to 7s4p2d1f pattern {8211111/4111/11/1} + +Atom 0Be basis set group => 1 +------------------------------------------------------------------------------ + ORCA GTO INTEGRAL CALCULATION +------------------------------------------------------------------------------ + + BASIS SET STATISTICS AND STARTUP INFO + + # of primitive gaussian shells ... 25 + # of primitive gaussian functions ... 53 + # of contracted shells ... 14 + # of contracted basis functions ... 36 + Highest angular momentum ... 3 + Maximum contraction depth ... 8 + Integral package used ... LIBINT + Integral threshhold Thresh ... 1.000e-12 + Primitive cut-off TCut ... 1.000e-14 + + +------------------------------ INTEGRAL EVALUATION ---------------------------- + + + * One electron integrals + Pre-screening matrix ... done + Shell pair data ... done ( 0.000 sec) + +------------------------------------------------------------------------------- + ORCA SCF +------------------------------------------------------------------------------- + +------------ +SCF SETTINGS +------------ +Hamiltonian: + Ab initio Hamiltonian Method .... Hartree-Fock(GTOs) + + +General Settings: + Integral files IntName .... casscf_beryllium_atom_sym + Hartree-Fock type HFTyp .... CASSCF + Total Charge Charge .... 0 + Multiplicity Mult .... 1 + Number of Electrons NEL .... 4 + Basis Dimension Dim .... 36 + Nuclear Repulsion ENuc .... 0.0000000000 Eh + + Symmetry handling UseSym .... ON + Point group .... D2h + Used point group .... D2h + Number of irreps .... 8 + Irrep Ag has 11 symmetry adapted basis functions (ofs= 0) + Irrep B1g has 2 symmetry adapted basis functions (ofs= 11) + Irrep B2g has 2 symmetry adapted basis functions (ofs= 13) + Irrep B3g has 2 symmetry adapted basis functions (ofs= 15) + Irrep Au has 1 symmetry adapted basis functions (ofs= 17) + Irrep B1u has 6 symmetry adapted basis functions (ofs= 18) + Irrep B2u has 6 symmetry adapted basis functions (ofs= 24) + Irrep B3u has 6 symmetry adapted basis functions (ofs= 30) + + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 6.741e-03 +Time for diagonalization ... 0.001 sec +Threshold for overlap eigenvalues ... 1.000e-08 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.000 sec +Producing symmetrization matrix ... done ( 0.000 sec) +Total time needed ... 0.001 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.340 +Radial Grid Type RadialGrid ... Gauss-Chebyshev +Angular Grid (max. acc.) AngularGrid ... Lebedev-110 +Angular grid pruning method GridPruning ... 3 (G Style) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-12 +Integration weight cutoff WCut ... 1.0000e-14 +Grids for H and He will be reduced by one unit + +# of grid points (after initial pruning) ... 1678 ( 0.0 sec) +# of grid points (after weights+screening) ... 1678 ( 0.0 sec) +Grid point division into batches done ... 0.0 sec +Reduced shell lists constructed in 0.0 sec + +Total number of grid points ... 1678 +Total number of batches ... 27 +Average number of points per batch ... 62 +Average number of grid points per atom ... 1678 +Average number of shells per batch ... 11.54 (82.40%) +Average number of basis functions per batch ... 31.75 (88.19%) +Average number of large shells per batch ... 11.21 (97.21%) +Average number of large basis fcns per batch ... 31.43 (98.99%) +Maximum spatial batch extension ... 21.83, 39.91, 39.91 au +Average spatial batch extension ... 10.55, 12.37, 14.01 au + +Time for grid setup = 0.003 sec + +------------------------------ +INITIAL GUESS: MODEL POTENTIAL +------------------------------ +Loading Hartree-Fock densities ... done +Calculating cut-offs ... done +Setting up the integral package ... done +Initializing the effective Hamiltonian ... done +Starting the Coulomb interaction ... done ( 0.0 sec) +Reading the grid ... done +Mapping shells ... done +Starting the XC term evaluation ... done ( 0.0 sec) +done ( 0.0 sec) +Diagonalizing the Hamiltonian ... done ( 0.0 sec) +Back transforming the eigenvectors ... done ( 0.0 sec) +Now organizing SCF variables ... done +The symmetry of the initial guess is 1-Ag +Irrep occupations for operator 0 + Ag - 2 + B1g - 0 + B2g - 0 + B3g - 0 + Au - 0 + B1u - 1 + B2u - 1 + B3u - 1 + ------------------ + INITIAL GUESS DONE ( 0.1 sec) + ------------------ + + + ... the calculation is a CASSCF calculation -I'm leaving here GOOD LUCK!!! + +------------------------------------------------------------------------------- + ORCA-CASSCF +------------------------------------------------------------------------------- + +Symmetry handling UseSym ... ON +Point group ... D2h +Used point group ... D2h +Number of irreps ... 8 + Irrep Ag has 11 SALCs (ofs= 0) #(closed)= 1 #(active)= 1 + Irrep B1g has 2 SALCs (ofs= 11) #(closed)= 0 #(active)= 0 + Irrep B2g has 2 SALCs (ofs= 13) #(closed)= 0 #(active)= 0 + Irrep B3g has 2 SALCs (ofs= 15) #(closed)= 0 #(active)= 0 + Irrep Au has 1 SALCs (ofs= 17) #(closed)= 0 #(active)= 0 + Irrep B1u has 6 SALCs (ofs= 18) #(closed)= 0 #(active)= 1 + Irrep B2u has 6 SALCs (ofs= 24) #(closed)= 0 #(active)= 1 + Irrep B3u has 6 SALCs (ofs= 30) #(closed)= 0 #(active)= 1 + Symmetries of active orbitals: + MO = 1 IRREP= 0 (Ag) + MO = 2 IRREP= 7 (B3u) + MO = 3 IRREP= 6 (B2u) + MO = 4 IRREP= 5 (B1u) + +Setting up the integral package ... done +Building the CAS space ... done (4 configurations for Mult=1 Irrep=0) + +SYSTEM-SPECIFIC SETTINGS: +Number of active electrons ... 2 +Number of active orbitals ... 4 +Total number of electrons ... 4 +Total number of orbitals ... 36 + +Determined orbital ranges: + Internal 0 - 0 ( 1 orbitals) + Active 1 - 4 ( 4 orbitals) + External 5 - 35 ( 31 orbitals) +Number of rotation parameters ... 34 + +CI-STEP: +CI strategy ... General CI +Number of symmetry/multplity blocks ... 1 +BLOCK 1 WEIGHT= 1.0000 + Multiplicity ... 1 + Irrep ... 0 (Ag) + #(Configurations) ... 4 + #(CSFs) ... 4 + #(Roots) ... 1 + ROOT=0 WEIGHT= 1.000000 + + PrintLevel ... 1 + N(GuessMat) ... 512 + MaxDim(CI) ... 10 + MaxIter(CI) ... 64 + Energy Tolerance CI ... 1.00e-09 + Residual Tolerance CI ... 1.00e-09 + Shift(CI) ... 1.00e-04 + +INTEGRAL-TRANSFORMATION-STEP: + Algorithm ... EXACT + +ORBITAL-IMPROVEMENT-STEP: + Algorithm ... SuperCI(PT) + Default Parametrization ... CAYLEY + Act-Act rotations ... depends on algorithm used + + Note: SuperCI(PT) will ignore level shift, gradscaling, FreezeIE, FreezeAct and FreezeGrad + + MaxRot ... 2.00e-01 + Max. no of vectors (DIIS) ... 15 + DThresh (cut-off) metric ... 1.00e-06 + Switch step at gradient ... 3.00e-02 + Switch step at iteration ... 50 + Switch step to ... SuperCI(PT) + +SCF-SETTINGS: + Incremental ... on + RIJCOSX approximation ... off + RI-JK approximation ... off + AO integral handling ... DIRECT + Integral Neglect Thresh ... 1.00e-12 + Primitive cutoff TCut ... 1.00e-14 + Energy convergence tolerance ... 1.00e-08 + Orbital gradient convergence ... 1.00e-05 + Max. number of iterations ... 75 + +FINAL ORBITALS: + Active Orbitals ... natural + Internal Orbitals ... canonical + External Orbitals ... canonical + +------------------ +CAS-SCF ITERATIONS +------------------ + + +MACRO-ITERATION 1: + --- Inactive Energy E0 = -13.60390391 Eh +CI-ITERATION 0: + -14.604424771 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE + + <<<<<<<<<<<<<<<<<>>>>>>>>>>>>>>>>> + +BLOCK 1 MULT= 1 NROOTS= 1 IRREP=Ag +ROOT 0: E= -14.6044247712 Eh + 0.90756 [ 0]: 2000 + 0.03081 [ 1]: 0200 + 0.03081 [ 3]: 0002 + 0.03081 [ 2]: 0020 + + <<<<<<<<<<<<<<<<<>>>>>>>>>>>>>>>>> + + E(CAS)= -14.604424771 Eh DE= 0.000000000 + --- Canonicalize Internal Space + --- Canonicalize External Space + --- Energy gap subspaces: Ext-Act = 0.062 Act-Int = 4.462 + N(occ)= 1.81512 0.06163 0.06163 0.06163 + ||g|| = 0.512945368 Max(G)= -0.351846827 Rot=30,0 + --- Orbital Update [SuperCI(PT)] + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.342427500 Max(X)(6,3) = 0.195627099 + --- SFit(Active Orbitals) + +MACRO-ITERATION 2: + --- Inactive Energy E0 = -13.61070861 Eh +CI-ITERATION 0: + -14.615891588 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -14.615891588 Eh DE= -0.011466817 + --- Canonicalize Internal Space + --- Canonicalize External Space + --- Energy gap subspaces: Ext-Act = 0.032 Act-Int = 4.444 + N(occ)= 1.80034 0.06655 0.06655 0.06655 + ||g|| = 0.046434164 Max(G)= -0.025296620 Rot=30,0 + --- Orbital Update [SuperCI(PT)] + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.077240157 Max(X)(7,4) = -0.043853727 + --- SFit(Active Orbitals) + +MACRO-ITERATION 3: + --- Inactive Energy E0 = -13.61017255 Eh +CI-ITERATION 0: + -14.616467015 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -14.616467015 Eh DE= -0.000575427 + --- Canonicalize Internal Space + --- Canonicalize External Space + --- Energy gap subspaces: Ext-Act = 0.019 Act-Int = 4.437 + N(occ)= 1.80346 0.06551 0.06551 0.06551 + ||g|| = 0.010141554 Max(G)= 0.006282867 Rot=5,1 + --- Orbital Update [SuperCI(PT)] + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.011058651 Max(X)(6,3) = 0.005760039 + --- SFit(Active Orbitals) + +MACRO-ITERATION 4: + --- Inactive Energy E0 = -13.61008825 Eh +CI-ITERATION 0: + -14.616496888 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -14.616496888 Eh DE= -0.000029873 + --- Canonicalize Internal Space + --- Canonicalize External Space + --- Energy gap subspaces: Ext-Act = 0.015 Act-Int = 4.434 + N(occ)= 1.80382 0.06539 0.06539 0.06539 + ||g|| = 0.000764647 Max(G)= -0.000409109 Rot=34,0 + --- Orbital Update [SuperCI(PT)] + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.001059019 Max(X)(8,2) = -0.000448218 + --- SFit(Active Orbitals) + +MACRO-ITERATION 5: + --- Inactive Energy E0 = -13.61009983 Eh +CI-ITERATION 0: + -14.616497002 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -14.616497002 Eh DE= -0.000000114 + --- Canonicalize Internal Space + --- Canonicalize External Space + --- Energy gap subspaces: Ext-Act = 0.015 Act-Int = 4.434 + N(occ)= 1.80373 0.06542 0.06542 0.06542 + ||g|| = 0.000248514 Max(G)= 0.000174817 Rot=34,0 + --- Orbital Update [SuperCI(PT)] + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.000276300 Max(X)(7,4) = -0.000144870 + --- SFit(Active Orbitals) + +MACRO-ITERATION 6: + --- Inactive Energy E0 = -13.61009524 Eh +CI-ITERATION 0: + -14.616497008 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -14.616497008 Eh DE= -0.000000007 + --- Canonicalize Internal Space + --- Canonicalize External Space + --- Energy gap subspaces: Ext-Act = 0.015 Act-Int = 4.434 + N(occ)= 1.80375 0.06542 0.06542 0.06542 + ||g|| = 0.000016063 Max(G)= 0.000011575 Rot=14,1 + ---- THE CAS-SCF ENERGY HAS CONVERGED ---- + --- FINALIZING ORBITALS --- + ---- DOING ONE FINAL ITERATION FOR PRINTING ---- + --- Forming Natural Orbitals + --- Canonicalize Internal Space + --- Canonicalize External Space + +MACRO-ITERATION 7: + --- Inactive Energy E0 = -13.61009524 Eh + --- All densities will be recomputed +CI-ITERATION 0: + -14.616497008 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -14.616497008 Eh DE= -0.000000000 + --- Energy gap subspaces: Ext-Act = 0.015 Act-Int = 4.434 + N(occ)= 1.80375 0.06542 0.06542 0.06542 + ||g|| = 0.000016063 Max(G)= -0.000011575 Rot=14,1 +-------------- +CASSCF RESULTS +-------------- + +Final CASSCF energy : -14.616497008 Eh -397.7351 eV + +---------------- +ORBITAL ENERGIES +---------------- + + NO OCC E(Eh) E(eV) Irrep + 0 2.0000 -4.711845 -128.2158 1-Ag + 1 1.8038 -0.277797 -7.5592 2-Ag + 2 0.0654 0.112653 3.0655 1-B3u + 3 0.0654 0.112653 3.0655 1-B2u + 4 0.0654 0.112653 3.0655 1-B1u + 5 0.0000 0.127743 3.4761 3-Ag + 6 0.0000 0.150920 4.1067 2-B2u + 7 0.0000 0.150920 4.1067 2-B1u + 8 0.0000 0.150920 4.1067 2-B3u + 9 0.0000 0.274858 7.4793 1-B1g + 10 0.0000 0.274858 7.4793 1-B3g + 11 0.0000 0.274858 7.4793 1-B2g + 12 0.0000 0.274858 7.4793 4-Ag + 13 0.0000 0.274858 7.4793 5-Ag + 14 0.0000 0.681115 18.5341 6-Ag + 15 0.0000 0.767036 20.8721 3-B2u + 16 0.0000 0.767036 20.8721 3-B3u + 17 0.0000 0.767036 20.8721 3-B1u + 18 0.0000 1.118724 30.4420 2-B1g + 19 0.0000 1.118724 30.4420 2-B3g + 20 0.0000 1.118724 30.4420 2-B2g + 21 0.0000 1.118724 30.4420 7-Ag + 22 0.0000 1.118724 30.4420 8-Ag + 23 0.0000 1.176080 32.0028 4-B2u + 24 0.0000 1.176080 32.0028 4-B1u + 25 0.0000 1.176080 32.0028 4-B3u + 26 0.0000 1.176080 32.0028 5-B3u + 27 0.0000 1.176080 32.0028 5-B2u + 28 0.0000 1.176080 32.0028 5-B1u + 29 0.0000 1.176080 32.0028 1-Au + 30 0.0000 3.007595 81.8408 9-Ag + 31 0.0000 10.933785 297.5234 6-B3u + 32 0.0000 10.933785 297.5234 6-B2u + 33 0.0000 10.933785 297.5234 6-B1u + 34 0.0000 11.951752 325.2237 10-Ag + 35 0.0000 65.244448 1775.3917 11-Ag + + +--------------------------------------------- +CAS-SCF STATES FOR BLOCK 1 MULT= 1 IRREP= Ag NROOTS= 1 +--------------------------------------------- + +ROOT 0: E= -14.6164970082 Eh + 0.90188 [ 0]: 2000 + 0.03271 [ 1]: 0200 + 0.03271 [ 2]: 0020 + 0.03271 [ 3]: 0002 + + +-------------- +DENSITY MATRIX +-------------- + + 0 1 2 3 + 0 1.803752 0.000000 0.000000 0.000000 + 1 0.000000 0.065416 0.000000 0.000000 + 2 0.000000 0.000000 0.065416 0.000000 + 3 0.000000 0.000000 0.000000 0.065416 +Trace of the electron density: 2.000000 + +----------------- +ENERGY COMPONENTS +----------------- + +One electron energy : -19.082312356 Eh -519.2561 eV +Two electron energy : 4.465815348 Eh 121.5210 eV +Nuclear repuslion energy : 0.000000000 Eh 0.0000 eV + ---------------- + -14.616497008 + +Kinetic energy : 14.616237926 Eh 397.7281 eV +Potential energy : -29.232734934 Eh -795.4632 eV +Virial ratio : -2.000017726 + ---------------- + -14.616497008 + +Core energy : -13.610095236 Eh -370.3495 eV + + +---------------------------- +LOEWDIN ORBITAL-COMPOSITIONS +---------------------------- + + 0 1 2 3 4 5 + -4.71185 -0.27780 0.11265 0.11265 0.11265 0.12774 + 2.00000 1.80375 0.06542 0.06542 0.06542 0.00000 + -------- -------- -------- -------- -------- -------- + 0 Be s 100.0 100.0 0.0 0.0 0.0 100.0 + 0 Be pz 0.0 0.0 0.0 0.0 100.0 0.0 + 0 Be px 0.0 0.0 100.0 0.0 0.0 0.0 + 0 Be py 0.0 0.0 0.0 100.0 0.0 0.0 + + 6 7 8 9 10 11 + 0.15092 0.15092 0.15092 0.27486 0.27486 0.27486 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 Be pz 0.0 100.0 0.0 0.0 0.0 0.0 + 0 Be px 0.0 0.0 100.0 0.0 0.0 0.0 + 0 Be py 100.0 0.0 0.0 0.0 0.0 0.0 + 0 Be dxz 0.0 0.0 0.0 0.0 0.0 100.0 + 0 Be dyz 0.0 0.0 0.0 0.0 100.0 0.0 + 0 Be dxy 0.0 0.0 0.0 100.0 0.0 0.0 + + 12 13 14 15 16 17 + 0.27486 0.27486 0.68111 0.76704 0.76704 0.76704 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 Be s 0.0 0.0 100.0 0.0 0.0 0.0 + 0 Be pz 0.0 0.0 0.0 0.0 0.0 100.0 + 0 Be px 0.0 0.0 0.0 0.0 100.0 0.0 + 0 Be py 0.0 0.0 0.0 100.0 0.0 0.0 + 0 Be dz2 0.1 99.9 0.0 0.0 0.0 0.0 + 0 Be dx2y2 99.9 0.1 0.0 0.0 0.0 0.0 + + 18 19 20 21 22 23 + 1.11872 1.11872 1.11872 1.11872 1.11872 1.17608 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 Be dz2 0.0 0.0 0.0 0.2 99.8 0.0 + 0 Be dxz 0.0 0.0 100.0 0.0 0.0 0.0 + 0 Be dyz 0.0 100.0 0.0 0.0 0.0 0.0 + 0 Be dx2y2 0.0 0.0 0.0 99.8 0.2 0.0 + 0 Be dxy 100.0 0.0 0.0 0.0 0.0 0.0 + 0 Be f-1 0.0 0.0 0.0 0.0 0.0 63.5 + 0 Be f-3 0.0 0.0 0.0 0.0 0.0 36.5 + + 24 25 26 27 28 29 + 1.17608 1.17608 1.17608 1.17608 1.17608 1.17608 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 Be f0 0.0 0.0 0.0 0.0 100.0 0.0 + 0 Be f+1 0.0 64.5 35.5 0.0 0.0 0.0 + 0 Be f-1 0.0 0.0 0.0 36.5 0.0 0.0 + 0 Be f+2 100.0 0.0 0.0 0.0 0.0 0.0 + 0 Be f-2 0.0 0.0 0.0 0.0 0.0 100.0 + 0 Be f+3 0.0 35.5 64.5 0.0 0.0 0.0 + 0 Be f-3 0.0 0.0 0.0 63.5 0.0 0.0 + + 30 31 32 33 34 35 + 3.00760 10.93379 10.93379 10.93379 11.95175 65.24445 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 Be s 100.0 0.0 0.0 0.0 100.0 100.0 + 0 Be pz 0.0 0.0 0.0 100.0 0.0 0.0 + 0 Be px 0.0 100.0 0.0 0.0 0.0 0.0 + 0 Be py 0.0 0.0 100.0 0.0 0.0 0.0 + + +---------------------------- +LOEWDIN REDUCED ACTIVE MOs +---------------------------- + + 0 1 2 3 4 5 + -4.71185 -0.27780 0.11265 0.11265 0.11265 0.12774 + 2.00000 1.80375 0.06542 0.06542 0.06542 0.00000 + -------- -------- -------- -------- -------- -------- + 0 Be s 100.0 100.0 0.0 0.0 0.0 100.0 + 0 Be pz 0.0 0.0 0.0 0.0 100.0 0.0 + 0 Be px 0.0 0.0 100.0 0.0 0.0 0.0 + 0 Be py 0.0 0.0 0.0 100.0 0.0 0.0 + +------------------------------------------------------------------------------ + ORCA POPULATION ANALYSIS +------------------------------------------------------------------------------ +Input electron density ... casscf_beryllium_atom_sym.scfp.tmp +BaseName (.gbw .S,...) ... casscf_beryllium_atom_sym + + ******************************** + * MULLIKEN POPULATION ANALYSIS * + ******************************** + +----------------------- +MULLIKEN ATOMIC CHARGES +----------------------- + 0 Be: 0.000000 +Sum of atomic charges: 0.0000000 + +-------------------------------- +MULLIKEN REDUCED ORBITAL CHARGES +-------------------------------- + 0 Bes : 3.803752 s : 3.803752 + pz : 0.065416 p : 0.196248 + px : 0.065416 + py : 0.065416 + dz2 : 0.000000 d : 0.000000 + dxz : 0.000000 + dyz : 0.000000 + dx2y2 : 0.000000 + dxy : 0.000000 + f0 : 0.000000 f : 0.000000 + f+1 : 0.000000 + f-1 : 0.000000 + f+2 : 0.000000 + f-2 : 0.000000 + f+3 : 0.000000 + f-3 : 0.000000 + + + ******************************* + * LOEWDIN POPULATION ANALYSIS * + ******************************* + +---------------------- +LOEWDIN ATOMIC CHARGES +---------------------- + 0 Be: 0.000000 + +------------------------------- +LOEWDIN REDUCED ORBITAL CHARGES +------------------------------- + 0 Bes : 3.803752 s : 3.803752 + pz : 0.065416 p : 0.196248 + px : 0.065416 + py : 0.065416 + dz2 : 0.000000 d : 0.000000 + dxz : 0.000000 + dyz : 0.000000 + dx2y2 : 0.000000 + dxy : 0.000000 + f0 : 0.000000 f : 0.000000 + f+1 : 0.000000 + f-1 : 0.000000 + f+2 : 0.000000 + f-2 : 0.000000 + f+3 : 0.000000 + f-3 : 0.000000 + + + ***************************** + * MAYER POPULATION ANALYSIS * + ***************************** + + NA - Mulliken gross atomic population + ZA - Total nuclear charge + QA - Mulliken gross atomic charge + VA - Mayer's total valence + BVA - Mayer's bonded valence + FA - Mayer's free valence + + ATOM NA ZA QA VA BVA FA + 0 Be 4.0000 4.0000 0.0000 0.7336 0.0000 0.7336 + + + +Transition Dipole Moments (a.u.) with input orbitals: +MO 0: + MO 2: 0.093188947 ( 0.093188947, -0.000000000, -0.000000000) + MO 3: 0.093188947 ( -0.000000000, 0.093188947, -0.000000000) + MO 4: 0.093188947 ( 0.000000000, -0.000000000, -0.093188947) +MO 1: + MO 2: 1.461408146 ( 1.461408146, -0.000000000, -0.000000000) + MO 3: 1.461408146 ( -0.000000000, 1.461408146, -0.000000000) + MO 4: 1.461408146 ( 0.000000000, 0.000000000, -1.461408146) +MO 2: +MO 3: +MO 4: + newgto Be + 0 15 + 1 29646.704407000001 0.000038108224 + 2 4428.761435400000 0.000297340321 + 3 1005.470133200000 0.001564016408 + 4 284.153395780000 0.006560712877 + 5 92.504356461000 0.023217340382 + 6 33.311016058000 0.069760422481 + 7 12.911553314000 0.170883257267 + 8 5.266549736100 0.318204229410 + 9 22.995386380000 -0.000026605257 + 10 6.623635417600 -0.000260226477 + 11 2.228959500300 0.379026890551 + 12 0.953024334500 0.186086635305 + 13 0.246516024400 0.006073816978 + 14 0.101538953100 -0.011158857101 + 15 0.041551374600 -0.001939619455 + 0 15 + 1 29646.704407000001 0.000006656465 + 2 4428.761435400000 0.000051937223 + 3 1005.470133200000 0.000273190897 + 4 284.153395780000 0.001145977130 + 5 92.504356461000 0.004055434462 + 6 33.311016058000 0.012185238136 + 7 12.911553314000 0.029848632063 + 8 5.266549736100 0.055581577250 + 9 22.995386380000 0.001088706138 + 10 6.623635417600 0.010648653488 + 11 2.228959500300 0.118828786568 + 12 0.953024334500 0.107283329848 + 13 0.246516024400 -0.284089779427 + 14 0.101538953100 -0.628004193293 + 15 0.041551374600 -0.214441958613 + 1 7 + 1 14.099789445000 0.004692441536 + 2 3.180318848200 0.029430526501 + 3 0.904892205000 0.119327406732 + 4 0.304115855100 0.359106958296 + 5 0.113026066600 0.606477568469 + 6 0.042831733700 0.037784957343 + 7 6.400000000000 -0.004717453605 + end + +------------------------------------------------------------- + Forming the transition density ... done in 0.000146 sec +------------------------------------------------------------- + + + +========================================== +CASSCF UV, CD spectra and dipole moments +========================================== +------------------- +ABSORPTION SPECTRUM +------------------- + +Center of mass = ( 0.0000, 0.0000, 0.0000) +Nuclear contribution to the dipole moment = 0.000000, 0.000000, 0.000000 au + +Calculating the dipole integrals ... done + +Ground state mult: 1 +Ground state block: 0 +Ground state root: 0 + + +------------------------------------------------------------------------------ + DIPOLE MOMENTS +------------------------------------------------------------------------------ + Root Block TX TY TZ |T| + (Debye) (Debye) (Debye) (Debye) +------------------------------------------------------------------------------ + 0 0 -0.00000 -0.00000 0.00000 0.00000 + +------- +TIMINGS +------- + +Total time ... 0.4 sec +Sum of individual times ... 0.2 sec ( 49.9%) + +Calculation of AO operators + F(Core) operator ... 0.0 sec ( 7.7%) + G(Act) operator ... 0.1 sec ( 17.8%) + J(AO) operators ... 0.1 sec ( 21.9%) +Calculation of MO transformed quantities + J(MO) operators ... 0.0 sec ( 0.0%) + (pq|rs) integrals ... 0.0 sec ( 0.1%) + AO->MO one electron integrals ... 0.0 sec ( 0.4%) +Configuration interaction steps + CI-setup phase ... 0.0 sec ( 0.1%) + CI-solution phase ... 0.0 sec ( 1.3%) + Generation of densities ... 0.0 sec ( 0.1%) +Orbital improvement steps + Orbital gradient ... 0.0 sec ( 0.2%) + O(1) converger ... 0.0 sec ( 0.1%) +Properties ... 0.0 sec ( 0.3%) + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -14.616497008249 +------------------------- -------------------- + + + *************************************** + * ORCA property calculations * + *************************************** + + --------------------- + Active property flags + --------------------- + (+) Dipole Moment + + +------------------------------------------------------------------------------ + ORCA ELECTRIC PROPERTIES CALCULATION +------------------------------------------------------------------------------ + +Dipole Moment Calculation ... on +Quadrupole Moment Calculation ... off +Polarizability Calculation ... off +GBWName ... casscf_beryllium_atom_sym.gbw +Electron density file ... casscf_beryllium_atom_sym.scfp.tmp +The origin for moment calculation is the CENTER OF MASS = ( 0.000000, 0.000000 0.000000) + +------------- +DIPOLE MOMENT +------------- + X Y Z +Electronic contribution: -0.00000 -0.00000 0.00000 +Nuclear contribution : 0.00000 0.00000 0.00000 + ----------------------------------------- +Total Dipole Moment : -0.00000 -0.00000 0.00000 + ----------------------------------------- +Magnitude (a.u.) : 0.00000 +Magnitude (Debye) : 0.00000 + + +Timings for individual modules: + +Sum of individual times ... 0.813 sec (= 0.014 min) +GTO integral calculation ... 0.235 sec (= 0.004 min) 28.9 % +SCF iterations ... 0.105 sec (= 0.002 min) 12.8 % +CASSCF iterations ... 0.473 sec (= 0.008 min) 58.2 % + ****ORCA TERMINATED NORMALLY**** +TOTAL RUN TIME: 0 days 0 hours 0 minutes 1 seconds 11 msec diff --git a/ORCA/ORCA4.1/casscf_beryllium_atom_nosym.in b/ORCA/ORCA4.1/casscf_beryllium_atom_nosym.in new file mode 100644 index 0000000..b6eeada --- /dev/null +++ b/ORCA/ORCA4.1/casscf_beryllium_atom_nosym.in @@ -0,0 +1,10 @@ +! def2-qzvpp verytightscf noautostart nousesym + +%casscf + nel 2 + norb 4 + end + +* xyz 0 1 +Be 0 0 0 +* diff --git a/ORCA/ORCA4.1/casscf_beryllium_atom_nosym.out b/ORCA/ORCA4.1/casscf_beryllium_atom_nosym.out new file mode 100644 index 0000000..3b08a7a --- /dev/null +++ b/ORCA/ORCA4.1/casscf_beryllium_atom_nosym.out @@ -0,0 +1,896 @@ + + ***************** + * O R C A * + ***************** + + --- An Ab Initio, DFT and Semiempirical electronic structure package --- + + ####################################################### + # -***- # + # Department of theory and spectroscopy # + # Directorship: Frank Neese # + # Max Planck Institute fuer Kohlenforschung # + # Kaiser Wilhelm Platz 1 # + # D-45470 Muelheim/Ruhr # + # Germany # + # # + # All rights reserved # + # -***- # + ####################################################### + + + Program Version 4.1.2 - RELEASE - + + + With contributions from (in alphabetic order): + Daniel Aravena : Magnetic Properties + Michael Atanasov : Ab Initio Ligand Field Theory + Alexander A. Auer : GIAO ZORA + Ute Becker : Parallelization + Giovanni Bistoni : ED, Open-shell LED + Martin Brehm : Molecular dynamics + Dmytro Bykov : SCF Hessian + Vijay G. Chilkuri : MRCI spin determinant printing + Dipayan Datta : RHF DLPNO-CCSD density + Achintya Kumar Dutta : EOM-CC, STEOM-CC + Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI + Miquel Garcia : C-PCM Hessian + Yang Guo : DLPNO-NEVPT2, CIM, IAO-localization + Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods + Benjamin Helmich-Paris : CASSCF linear response (MC-RPA) + Lee Huntington : MR-EOM, pCC + Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3, EOM + Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density + Simone Kossmann : Meta GGA functionals, TD-DFT gradient, OOMP2, MP2 Hessian + Martin Krupicka : AUTO-CI + Lucas Lang : DCDCAS + Dagmar Lenk : GEPOL surface, SMD + Dimitrios Liakos : Extrapolation schemes; parallel MDCI + Dimitrios Manganas : ROCIS; embedding schemes + Dimitrios Pantazis : SARC Basis sets + Taras Petrenko : DFT Hessian,TD-DFT gradient, ASA, ECA, R-Raman, ABS, FL, XAS/XES, NRVS + Peter Pinski : DLPNO-MP2, DLPNO-MP2 Gradient + Christoph Reimann : Effective Core Potentials + Marius Retegan : Local ZFS, SOC + Christoph Riplinger : Optimizer, TS searches, QM/MM, DLPNO-CCSD(T), (RO)-DLPNO pert. Triples + Tobias Risthaus : Range-separated hybrids, TD-DFT gradient, RPA, STAB + Michael Roemelt : Restricted open shell CIS + Masaaki Saitow : Open-shell DLPNO + Barbara Sandhoefer : DKH picture change effects + Avijit Sen : IP-ROCIS + Kantharuban Sivalingam : CASSCF convergence, NEVPT2, FIC-MRCI + Bernardo de Souza : ESD, SOC TD-DFT + Georgi Stoychev : AutoAux, RI-MP2 NMR + Willem Van den Heuvel : Paramagnetic NMR + Boris Wezisla : Elementary symmetry handling + Frank Wennmohs : Technical directorship + + + We gratefully acknowledge several colleagues who have allowed us to + interface, adapt or use parts of their codes: + Stefan Grimme, W. Hujo, H. Kruse, : VdW corrections, initial TS optimization, + C. Bannwarth DFT functionals, gCP, sTDA/sTD-DF + Ed Valeev : LibInt (2-el integral package), F12 methods + Garnet Chan, S. Sharma, J. Yang, R. Olivares : DMRG + Ulf Ekstrom : XCFun DFT Library + Mihaly Kallay : mrcc (arbitrary order and MRCC methods) + Andreas Klamt, Michael Diedenhofen : otool_cosmo (COSMO solvation model) + Jiri Pittner, Ondrej Demel : Mk-CCSD + Frank Weinhold : gennbo (NPA and NBO analysis) + Christopher J. Cramer and Donald G. Truhlar : smd solvation model + Lars Goerigk : TD-DFT with DH, B97 family of functionals + V. Asgeirsson, H. Jonsson : NEB implementation + FAccTs GmbH : IRC, NEB, NEB-TS, Multilevel + + + Your calculation uses the libint2 library for the computation of 2-el integrals + For citations please refer to: http://libint.valeyev.net + + This ORCA versions uses: + CBLAS interface : Fast vector & matrix operations + LAPACKE interface : Fast linear algebra routines + SCALAPACK package : Parallel linear algebra routines + + +----- Orbital basis set information ----- +Your calculation utilizes the basis: def2-QZVPP + F. Weigend and R. Ahlrichs, Phys. Chem. Chem. Phys. 7, 3297 (2005). + +================================================================================ + WARNINGS + Please study these warnings very carefully! +================================================================================ + + +INFO : the flag for use of LIBINT has been found! + +================================================================================ + INPUT FILE +================================================================================ +NAME = casscf_beryllium_atom_nosym.in +| 1> ! def2-qzvpp verytightscf noautostart nousesym +| 2> +| 3> %casscf +| 4> nel 2 +| 5> norb 4 +| 6> end +| 7> +| 8> * xyz 0 1 +| 9> Be 0 0 0 +| 10> * +| 11> +| 12> ****END OF INPUT**** +================================================================================ + + **************************** + * Single Point Calculation * + **************************** + +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + Be 0.000000 0.000000 0.000000 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 Be 4.0000 0 9.012 0.000000 0.000000 0.000000 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + Be 0 0 0 0.000000000000 0.00000000 0.00000000 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + Be 0 0 0 0.000000000000 0.00000000 0.00000000 + +--------------------- +BASIS SET INFORMATION +--------------------- +There are 1 groups of distinct atoms + + Group 1 Type Be : 15s7p2d1f contracted to 7s4p2d1f pattern {8211111/4111/11/1} + +Atom 0Be basis set group => 1 +------------------------------------------------------------------------------ + ORCA GTO INTEGRAL CALCULATION +------------------------------------------------------------------------------ + + BASIS SET STATISTICS AND STARTUP INFO + + # of primitive gaussian shells ... 25 + # of primitive gaussian functions ... 53 + # of contracted shells ... 14 + # of contracted basis functions ... 36 + Highest angular momentum ... 3 + Maximum contraction depth ... 8 + Integral package used ... LIBINT + Integral threshhold Thresh ... 1.000e-12 + Primitive cut-off TCut ... 1.000e-14 + + +------------------------------ INTEGRAL EVALUATION ---------------------------- + + + * One electron integrals + Pre-screening matrix ... done + Shell pair data ... done ( 0.000 sec) + +------------------------------------------------------------------------------- + ORCA SCF +------------------------------------------------------------------------------- + +------------ +SCF SETTINGS +------------ +Hamiltonian: + Ab initio Hamiltonian Method .... Hartree-Fock(GTOs) + + +General Settings: + Integral files IntName .... casscf_beryllium_atom_nosym + Hartree-Fock type HFTyp .... CASSCF + Total Charge Charge .... 0 + Multiplicity Mult .... 1 + Number of Electrons NEL .... 4 + Basis Dimension Dim .... 36 + Nuclear Repulsion ENuc .... 0.0000000000 Eh + + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 6.741e-03 +Time for diagonalization ... 0.000 sec +Threshold for overlap eigenvalues ... 1.000e-08 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.000 sec +Total time needed ... 0.001 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.340 +Radial Grid Type RadialGrid ... Gauss-Chebyshev +Angular Grid (max. acc.) AngularGrid ... Lebedev-110 +Angular grid pruning method GridPruning ... 3 (G Style) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-12 +Integration weight cutoff WCut ... 1.0000e-14 +Grids for H and He will be reduced by one unit + +# of grid points (after initial pruning) ... 1678 ( 0.0 sec) +# of grid points (after weights+screening) ... 1678 ( 0.0 sec) +Grid point division into batches done ... 0.0 sec +Reduced shell lists constructed in 0.0 sec + +Total number of grid points ... 1678 +Total number of batches ... 27 +Average number of points per batch ... 62 +Average number of grid points per atom ... 1678 +Average number of shells per batch ... 11.54 (82.40%) +Average number of basis functions per batch ... 31.75 (88.19%) +Average number of large shells per batch ... 11.21 (97.21%) +Average number of large basis fcns per batch ... 31.43 (98.99%) +Maximum spatial batch extension ... 21.83, 39.91, 39.91 au +Average spatial batch extension ... 10.55, 12.37, 14.01 au + +Time for grid setup = 0.003 sec + +------------------------------ +INITIAL GUESS: MODEL POTENTIAL +------------------------------ +Loading Hartree-Fock densities ... done +Calculating cut-offs ... done +Setting up the integral package ... done +Initializing the effective Hamiltonian ... done +Starting the Coulomb interaction ... done ( 0.0 sec) +Reading the grid ... done +Mapping shells ... done +Starting the XC term evaluation ... done ( 0.0 sec) +Transforming the Hamiltonian ... done ( 0.0 sec) +Diagonalizing the Hamiltonian ... done ( 0.0 sec) +Back transforming the eigenvectors ... done ( 0.0 sec) +Now organizing SCF variables ... done + ------------------ + INITIAL GUESS DONE ( 0.1 sec) + ------------------ + + + ... the calculation is a CASSCF calculation -I'm leaving here GOOD LUCK!!! + +------------------------------------------------------------------------------- + ORCA-CASSCF +------------------------------------------------------------------------------- + +Setting up the integral package ... done +Building the CAS space ... done (10 configurations for Mult=1) + +SYSTEM-SPECIFIC SETTINGS: +Number of active electrons ... 2 +Number of active orbitals ... 4 +Total number of electrons ... 4 +Total number of orbitals ... 36 + +Determined orbital ranges: + Internal 0 - 0 ( 1 orbitals) + Active 1 - 4 ( 4 orbitals) + External 5 - 35 ( 31 orbitals) +Number of rotation parameters ... 159 + +CI-STEP: +CI strategy ... General CI +Number of multiplicity blocks ... 1 +BLOCK 1 WEIGHT= 1.0000 + Multiplicity ... 1 + #(Configurations) ... 10 + #(CSFs) ... 10 + #(Roots) ... 1 + ROOT=0 WEIGHT= 1.000000 + + PrintLevel ... 1 + N(GuessMat) ... 512 + MaxDim(CI) ... 10 + MaxIter(CI) ... 64 + Energy Tolerance CI ... 1.00e-09 + Residual Tolerance CI ... 1.00e-09 + Shift(CI) ... 1.00e-04 + +INTEGRAL-TRANSFORMATION-STEP: + Algorithm ... EXACT + +ORBITAL-IMPROVEMENT-STEP: + Algorithm ... SuperCI(PT) + Default Parametrization ... CAYLEY + Act-Act rotations ... depends on algorithm used + + Note: SuperCI(PT) will ignore FreezeIE, FreezeAct and FreezeGrad. In general Default settings are encouraged. + In conjunction with ShiftUp, ShiftDn or GradScaling the performance of SuperCI(PT) is less optimal. + + MaxRot ... 2.00e-01 + Max. no of vectors (DIIS) ... 15 + DThresh (cut-off) metric ... 1.00e-06 + Switch step at gradient ... 3.00e-02 + Switch step at iteration ... 50 + Switch step to ... SuperCI(PT) + +SCF-SETTINGS: + Incremental ... on + RIJCOSX approximation ... off + RI-JK approximation ... off + AO integral handling ... DIRECT + Integral Neglect Thresh ... 1.00e-12 + Primitive cutoff TCut ... 1.00e-14 + Energy convergence tolerance ... 1.00e-08 + Orbital gradient convergence ... 1.00e-05 + Max. number of iterations ... 75 + +FINAL ORBITALS: + Active Orbitals ... natural + Internal Orbitals ... canonical + External Orbitals ... canonical + +------------------ +CAS-SCF ITERATIONS +------------------ + + +MACRO-ITERATION 1: + --- Inactive Energy E0 = -13.60390391 Eh +CI-ITERATION 0: + -14.604424771 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE + + <<<<<<<<<<<<<<<<<>>>>>>>>>>>>>>>>> + +BLOCK 1 MULT= 1 NROOTS= 1 +ROOT 0: E= -14.6044247712 Eh + 0.90756 [ 0]: 2000 + 0.03081 [ 9]: 0002 + 0.03081 [ 4]: 0200 + 0.03081 [ 7]: 0020 + + <<<<<<<<<<<<<<<<<>>>>>>>>>>>>>>>>> + + E(CAS)= -14.604424771 Eh DE= 0.000000000 + --- Energy gap subspaces: Ext-Act = 0.065 Act-Int = 4.462 + N(occ)= 1.81512 0.06163 0.06163 0.06163 + ||g|| = 0.512945368 Max(G)= 0.348355028 Rot=30,0 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.342427500 Max(X)(7,4) = 0.181605614 + --- SFit(Active Orbitals) + +MACRO-ITERATION 2: + --- Inactive Energy E0 = -13.61070861 Eh +CI-ITERATION 0: + -14.615891588 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -14.615891588 Eh DE= -0.011466817 + --- Energy gap subspaces: Ext-Act = 0.035 Act-Int = 4.444 + N(occ)= 1.80034 0.06655 0.06655 0.06655 + ||g|| = 0.046434164 Max(G)= 0.024705010 Rot=30,0 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.077240157 Max(X)(7,4) = 0.043762639 + --- SFit(Active Orbitals) + +MACRO-ITERATION 3: + --- Inactive Energy E0 = -13.61017255 Eh +CI-ITERATION 0: + -14.616467015 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -14.616467015 Eh DE= -0.000575427 + --- Energy gap subspaces: Ext-Act = 0.022 Act-Int = 4.437 + N(occ)= 1.80346 0.06551 0.06551 0.06551 + ||g|| = 0.010141554 Max(G)= -0.006481043 Rot=5,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.011058651 Max(X)(8,4) = 0.005754296 + --- SFit(Active Orbitals) + +MACRO-ITERATION 4: + --- Inactive Energy E0 = -13.61008825 Eh +CI-ITERATION 0: + -14.616496888 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -14.616496888 Eh DE= -0.000029873 + --- Energy gap subspaces: Ext-Act = 0.019 Act-Int = 4.434 + N(occ)= 1.80382 0.06539 0.06539 0.06539 + ||g|| = 0.000764647 Max(G)= -0.000412067 Rot=5,0 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.001059019 Max(X)(6,4) = -0.000447813 + --- SFit(Active Orbitals) + +MACRO-ITERATION 5: + --- Inactive Energy E0 = -13.61009983 Eh +CI-ITERATION 0: + -14.616497002 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -14.616497002 Eh DE= -0.000000114 + --- Energy gap subspaces: Ext-Act = 0.019 Act-Int = 4.434 + N(occ)= 1.80373 0.06542 0.06542 0.06542 + ||g|| = 0.000248514 Max(G)= -0.000176206 Rot=34,0 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.000276300 Max(X)(8,2) = 0.000144845 + --- SFit(Active Orbitals) + +MACRO-ITERATION 6: + --- Inactive Energy E0 = -13.61009524 Eh +CI-ITERATION 0: + -14.616497008 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -14.616497008 Eh DE= -0.000000007 + --- Energy gap subspaces: Ext-Act = 0.019 Act-Int = 4.434 + N(occ)= 1.80375 0.06542 0.06542 0.06542 + ||g|| = 0.000016063 Max(G)= 0.000011695 Rot=14,1 + ---- THE CAS-SCF ENERGY HAS CONVERGED ---- + --- FINALIZING ORBITALS --- + ---- DOING ONE FINAL ITERATION FOR PRINTING ---- + --- Forming Natural Orbitals + --- Canonicalize Internal Space + --- Canonicalize External Space + +MACRO-ITERATION 7: + --- Inactive Energy E0 = -13.61009524 Eh + --- All densities will be recomputed +CI-ITERATION 0: + -14.616497008 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -14.616497008 Eh DE= -0.000000000 + --- Energy gap subspaces: Ext-Act = 0.015 Act-Int = 4.434 + N(occ)= 1.80375 0.06542 0.06542 0.06542 + ||g|| = 0.000016063 Max(G)= 0.000011575 Rot=14,1 +-------------- +CASSCF RESULTS +-------------- + +Final CASSCF energy : -14.616497008 Eh -397.7351 eV + +---------------- +ORBITAL ENERGIES +---------------- + + NO OCC E(Eh) E(eV) + 0 2.0000 -4.711845 -128.2158 + 1 1.8038 -0.277797 -7.5592 + 2 0.0654 0.112653 3.0655 + 3 0.0654 0.112653 3.0655 + 4 0.0654 0.112653 3.0655 + 5 0.0000 0.127743 3.4761 + 6 0.0000 0.150920 4.1067 + 7 0.0000 0.150920 4.1067 + 8 0.0000 0.150920 4.1067 + 9 0.0000 0.274858 7.4793 + 10 0.0000 0.274858 7.4793 + 11 0.0000 0.274858 7.4793 + 12 0.0000 0.274858 7.4793 + 13 0.0000 0.274858 7.4793 + 14 0.0000 0.681115 18.5341 + 15 0.0000 0.767036 20.8721 + 16 0.0000 0.767036 20.8721 + 17 0.0000 0.767036 20.8721 + 18 0.0000 1.118724 30.4420 + 19 0.0000 1.118724 30.4420 + 20 0.0000 1.118724 30.4420 + 21 0.0000 1.118724 30.4420 + 22 0.0000 1.118724 30.4420 + 23 0.0000 1.176080 32.0028 + 24 0.0000 1.176080 32.0028 + 25 0.0000 1.176080 32.0028 + 26 0.0000 1.176080 32.0028 + 27 0.0000 1.176080 32.0028 + 28 0.0000 1.176080 32.0028 + 29 0.0000 1.176080 32.0028 + 30 0.0000 3.007595 81.8408 + 31 0.0000 10.933785 297.5234 + 32 0.0000 10.933785 297.5234 + 33 0.0000 10.933785 297.5234 + 34 0.0000 11.951752 325.2237 + 35 0.0000 65.244448 1775.3917 + + +--------------------------------------------- +CAS-SCF STATES FOR BLOCK 1 MULT= 1 NROOTS= 1 +--------------------------------------------- + +ROOT 0: E= -14.6164970082 Eh + 0.90188 [ 0]: 2000 + 0.03271 [ 9]: 0002 + 0.03271 [ 7]: 0020 + 0.03271 [ 4]: 0200 + + +-------------- +DENSITY MATRIX +-------------- + + 0 1 2 3 + 0 1.803752 0.000000 0.000000 0.000000 + 1 0.000000 0.065416 0.000000 0.000000 + 2 0.000000 0.000000 0.065416 0.000000 + 3 0.000000 0.000000 0.000000 0.065416 +Trace of the electron density: 2.000000 + +----------------- +ENERGY COMPONENTS +----------------- + +One electron energy : -19.082312356 Eh -519.2561 eV +Two electron energy : 4.465815348 Eh 121.5210 eV +Nuclear repulsion energy : 0.000000000 Eh 0.0000 eV + ---------------- + -14.616497008 + +Kinetic energy : 14.616237926 Eh 397.7281 eV +Potential energy : -29.232734934 Eh -795.4632 eV +Virial ratio : -2.000017726 + ---------------- + -14.616497008 + +Core energy : -13.610095236 Eh -370.3495 eV + + +---------------------------- +LOEWDIN ORBITAL-COMPOSITIONS +---------------------------- + + 0 1 2 3 4 5 + -4.71185 -0.27780 0.11265 0.11265 0.11265 0.12774 + 2.00000 1.80375 0.06542 0.06542 0.06542 0.00000 + -------- -------- -------- -------- -------- -------- + 0 Be s 100.0 100.0 0.0 0.0 0.0 100.0 + 0 Be pz 0.0 0.0 0.3 4.8 94.9 0.0 + 0 Be px 0.0 0.0 99.7 0.0 0.2 0.0 + 0 Be py 0.0 0.0 0.0 95.2 4.8 0.0 + + 6 7 8 9 10 11 + 0.15092 0.15092 0.15092 0.27486 0.27486 0.27486 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 Be pz 97.6 0.2 2.3 0.0 0.0 0.0 + 0 Be px 2.3 0.0 97.7 0.0 0.0 0.0 + 0 Be py 0.1 99.8 0.0 0.0 0.0 0.0 + 0 Be dxz 0.0 0.0 0.0 48.8 5.3 45.9 + 0 Be dyz 0.0 0.0 0.0 33.5 54.6 11.9 + 0 Be dxy 0.0 0.0 0.0 17.8 40.1 42.1 + + 12 13 14 15 16 17 + 0.27486 0.27486 0.68111 0.76704 0.76704 0.76704 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 Be s 0.0 0.0 100.0 0.0 0.0 0.0 + 0 Be pz 0.0 0.0 0.0 74.6 22.8 2.6 + 0 Be px 0.0 0.0 0.0 7.7 3.3 89.0 + 0 Be py 0.0 0.0 0.0 17.8 73.9 8.3 + 0 Be dz2 72.4 27.6 0.0 0.0 0.0 0.0 + 0 Be dx2y2 27.6 72.4 0.0 0.0 0.0 0.0 + + 18 19 20 21 22 23 + 1.11872 1.11872 1.11872 1.11872 1.11872 1.17608 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 Be dz2 0.0 0.0 0.0 71.3 28.7 0.0 + 0 Be dxz 41.9 49.7 8.4 0.0 0.0 0.0 + 0 Be dyz 57.9 33.1 9.0 0.0 0.0 0.0 + 0 Be dx2y2 0.0 0.0 0.0 28.7 71.3 0.0 + 0 Be dxy 0.2 17.2 82.6 0.0 0.0 0.0 + 0 Be f+1 0.0 0.0 0.0 0.0 0.0 1.2 + 0 Be f-1 0.0 0.0 0.0 0.0 0.0 0.1 + 0 Be f+2 0.0 0.0 0.0 0.0 0.0 0.1 + 0 Be f-2 0.0 0.0 0.0 0.0 0.0 98.0 + 0 Be f+3 0.0 0.0 0.0 0.0 0.0 0.5 + + 24 25 26 27 28 29 + 1.17608 1.17608 1.17608 1.17608 1.17608 1.17608 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 Be f0 0.0 1.1 0.0 6.9 51.5 40.5 + 0 Be f+1 0.1 55.4 11.5 31.3 0.4 0.2 + 0 Be f-1 20.1 9.8 36.7 0.6 11.3 21.5 + 0 Be f+2 68.2 6.7 24.7 0.0 0.2 0.0 + 0 Be f-2 0.0 2.0 0.0 0.0 0.0 0.0 + 0 Be f+3 0.1 23.7 6.1 60.1 9.2 0.3 + 0 Be f-3 11.5 1.4 20.9 1.1 27.4 37.5 + + 30 31 32 33 34 35 + 3.00760 10.93379 10.93379 10.93379 11.95175 65.24445 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 Be s 100.0 0.0 0.0 0.0 100.0 100.0 + 0 Be pz 0.0 99.7 0.0 0.2 0.0 0.0 + 0 Be px 0.0 0.2 23.9 75.9 0.0 0.0 + 0 Be py 0.0 0.0 76.1 23.9 0.0 0.0 + + +---------------------------- +LOEWDIN REDUCED ACTIVE MOs +---------------------------- + + 0 1 2 3 4 5 + -4.71185 -0.27780 0.11265 0.11265 0.11265 0.12774 + 2.00000 1.80375 0.06542 0.06542 0.06542 0.00000 + -------- -------- -------- -------- -------- -------- + 0 Be s 100.0 100.0 0.0 0.0 0.0 100.0 + 0 Be pz 0.0 0.0 0.3 4.8 94.9 0.0 + 0 Be px 0.0 0.0 99.7 0.0 0.2 0.0 + 0 Be py 0.0 0.0 0.0 95.2 4.8 0.0 + +------------------------------------------------------------------------------ + ORCA POPULATION ANALYSIS +------------------------------------------------------------------------------ +Input electron density ... casscf_beryllium_atom_nosym.scfp.tmp +BaseName (.gbw .S,...) ... casscf_beryllium_atom_nosym + + ******************************** + * MULLIKEN POPULATION ANALYSIS * + ******************************** + +----------------------- +MULLIKEN ATOMIC CHARGES +----------------------- + 0 Be: 0.000000 +Sum of atomic charges: 0.0000000 + +-------------------------------- +MULLIKEN REDUCED ORBITAL CHARGES +-------------------------------- + 0 Bes : 3.803752 s : 3.803752 + pz : 0.065416 p : 0.196248 + px : 0.065416 + py : 0.065416 + dz2 : 0.000000 d : 0.000000 + dxz : 0.000000 + dyz : 0.000000 + dx2y2 : 0.000000 + dxy : 0.000000 + f0 : 0.000000 f : 0.000000 + f+1 : 0.000000 + f-1 : 0.000000 + f+2 : 0.000000 + f-2 : 0.000000 + f+3 : 0.000000 + f-3 : 0.000000 + + + ******************************* + * LOEWDIN POPULATION ANALYSIS * + ******************************* + +---------------------- +LOEWDIN ATOMIC CHARGES +---------------------- + 0 Be: 0.000000 + +------------------------------- +LOEWDIN REDUCED ORBITAL CHARGES +------------------------------- + 0 Bes : 3.803752 s : 3.803752 + pz : 0.065416 p : 0.196248 + px : 0.065416 + py : 0.065416 + dz2 : 0.000000 d : 0.000000 + dxz : 0.000000 + dyz : 0.000000 + dx2y2 : 0.000000 + dxy : 0.000000 + f0 : 0.000000 f : 0.000000 + f+1 : 0.000000 + f-1 : 0.000000 + f+2 : 0.000000 + f-2 : 0.000000 + f+3 : 0.000000 + f-3 : 0.000000 + + + ***************************** + * MAYER POPULATION ANALYSIS * + ***************************** + + NA - Mulliken gross atomic population + ZA - Total nuclear charge + QA - Mulliken gross atomic charge + VA - Mayer's total valence + BVA - Mayer's bonded valence + FA - Mayer's free valence + + ATOM NA ZA QA VA BVA FA + 0 Be 4.0000 4.0000 0.0000 0.7336 0.0000 0.7336 + + + +Transition Dipole Moments (a.u.) with input orbitals: +MO 0: + MO 2: 0.093188947 ( 0.093071013, 0.000032207, -0.004686712) + MO 3: 0.093188947 ( 0.000997301, 0.090916525, 0.020429651) + MO 4: 0.093188947 ( -0.004579486, 0.020453954, -0.090801123) +MO 1: + MO 2: 1.461408146 ( -1.459558687, -0.000505071, 0.073497971) + MO 3: 1.461408146 ( -0.015639871, -1.425771563, -0.320381978) + MO 4: 1.461408146 ( 0.071816442, -0.320763093, 1.423961799) +MO 2: +MO 3: +MO 4: + newgto Be + 0 15 + 1 29646.704407000001 0.000038108224 + 2 4428.761435400000 0.000297340321 + 3 1005.470133200000 0.001564016408 + 4 284.153395780000 0.006560712877 + 5 92.504356461000 0.023217340382 + 6 33.311016058000 0.069760422481 + 7 12.911553314000 0.170883257267 + 8 5.266549736100 0.318204229410 + 9 22.995386380000 -0.000026605257 + 10 6.623635417600 -0.000260226477 + 11 2.228959500300 0.379026890551 + 12 0.953024334500 0.186086635305 + 13 0.246516024400 0.006073816978 + 14 0.101538953100 -0.011158857101 + 15 0.041551374600 -0.001939619455 + 0 15 + 1 29646.704407000001 0.000006656465 + 2 4428.761435400000 0.000051937223 + 3 1005.470133200000 0.000273190897 + 4 284.153395780000 0.001145977130 + 5 92.504356461000 0.004055434462 + 6 33.311016058000 0.012185238136 + 7 12.911553314000 0.029848632063 + 8 5.266549736100 0.055581577250 + 9 22.995386380000 0.001088706138 + 10 6.623635417600 0.010648653488 + 11 2.228959500300 0.118828786568 + 12 0.953024334500 0.107283329848 + 13 0.246516024400 -0.284089779426 + 14 0.101538953100 -0.628004193294 + 15 0.041551374600 -0.214441958613 + 1 7 + 1 14.099789445000 0.004692441536 + 2 3.180318848200 0.029430526501 + 3 0.904892205000 0.119327406732 + 4 0.304115855100 0.359106958297 + 5 0.113026066600 0.606477568468 + 6 0.042831733700 0.037784957345 + 7 6.400000000000 -0.004717453605 + end + +------------------------------------------------------------- + Forming the transition density ... done in 0.000147 sec +------------------------------------------------------------- + + + +========================================== +CASSCF UV, CD spectra and dipole moments +========================================== +------------------- +ABSORPTION SPECTRUM +------------------- + +Center of mass = ( 0.0000, 0.0000, 0.0000) +Nuclear contribution to the dipole moment = 0.000000, 0.000000, 0.000000 au + +Calculating the dipole integrals ... done +Transforming integrals ... done +Calculating the Linear Momentum integrals ... done +Transforming integrals ... done +Calculating the Angular Momentum integrals ... done +Transforming integrals ... done + +Ground state mult: 1 +Ground state block: 0 +Ground state root: 0 + + +------------------------------------------------------------------------------ + DIPOLE MOMENTS +------------------------------------------------------------------------------ + Root Block TX TY TZ |T| + (Debye) (Debye) (Debye) (Debye) +------------------------------------------------------------------------------ + 0 0 0.00000 -0.00000 -0.00000 0.00000 + +-------------- +CASSCF TIMINGS +-------------- + +Total time ... 0.5 sec +Sum of individual times ... 0.3 sec ( 61.8%) + +Calculation of AO operators + F(Core) operator ... 0.0 sec ( 6.0%) + G(Act) operator ... 0.1 sec ( 13.4%) + J(AO) operators ... 0.0 sec ( 0.0%) +Calculation of MO transformed quantities + J(MO) operators ... 0.2 sec ( 39.7%) + (pq|rs) integrals ... 0.0 sec ( 0.0%) + AO->MO one electron integrals ... 0.0 sec ( 0.1%) +Configuration interaction steps + CI-setup phase ... 0.0 sec ( 0.0%) + CI-solution phase ... 0.0 sec ( 1.0%) + Generation of densities ... 0.0 sec ( 0.0%) +Orbital improvement steps + Orbital gradient ... 0.0 sec ( 0.1%) + O(1) converger ... 0.0 sec ( 1.0%) +Properties ... 0.0 sec ( 0.4%) + SOC integral calculation ... 0.0 sec ( 0.0%) + SSC RMEs (incl. integrals) ... 0.0 sec ( 0.0%) + SOC RMEs ... 0.0 sec ( 0.0%) + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -14.616497008249 +------------------------- -------------------- + + + *************************************** + * ORCA property calculations * + *************************************** + + --------------------- + Active property flags + --------------------- + (+) Dipole Moment + + +------------------------------------------------------------------------------ + ORCA ELECTRIC PROPERTIES CALCULATION +------------------------------------------------------------------------------ + +Dipole Moment Calculation ... on +Quadrupole Moment Calculation ... off +Polarizability Calculation ... off +GBWName ... casscf_beryllium_atom_nosym.gbw +Electron density file ... casscf_beryllium_atom_nosym.scfp.tmp +The origin for moment calculation is the CENTER OF MASS = ( 0.000000, 0.000000 0.000000) + +------------- +DIPOLE MOMENT +------------- + X Y Z +Electronic contribution: 0.00000 -0.00000 -0.00000 +Nuclear contribution : 0.00000 0.00000 0.00000 + ----------------------------------------- +Total Dipole Moment : 0.00000 -0.00000 -0.00000 + ----------------------------------------- +Magnitude (a.u.) : 0.00000 +Magnitude (Debye) : 0.00000 + + + +-------------------- +Rotational spectrum +-------------------- + +Rotational constants in cm-1: 0.000000 0.000000 0.000000 +Rotational constants in MHz : 0.000000 0.000000 0.000000 + + Dipole components along the rotational axes: +x,y,z [a.u.] : 0.000000 -0.000000 -0.000000 +x,y,z [Debye]: 0.000000 -0.000000 -0.000000 + + + +Timings for individual modules: + +Sum of individual times ... 0.980 sec (= 0.016 min) +GTO integral calculation ... 0.251 sec (= 0.004 min) 25.6 % +SCF iterations ... 0.121 sec (= 0.002 min) 12.3 % +CASSCF iterations ... 0.609 sec (= 0.010 min) 62.1 % + ****ORCA TERMINATED NORMALLY**** +TOTAL RUN TIME: 0 days 0 hours 0 minutes 1 seconds 120 msec diff --git a/ORCA/ORCA4.1/casscf_beryllium_atom_sym.in b/ORCA/ORCA4.1/casscf_beryllium_atom_sym.in new file mode 100644 index 0000000..74ad8e9 --- /dev/null +++ b/ORCA/ORCA4.1/casscf_beryllium_atom_sym.in @@ -0,0 +1,10 @@ +! def2-qzvpp verytightscf noautostart usesym + +%casscf + nel 2 + norb 4 + end + +* xyz 0 1 +Be 0 0 0 +* diff --git a/ORCA/ORCA4.1/casscf_beryllium_atom_sym.out b/ORCA/ORCA4.1/casscf_beryllium_atom_sym.out new file mode 100644 index 0000000..5736f74 --- /dev/null +++ b/ORCA/ORCA4.1/casscf_beryllium_atom_sym.out @@ -0,0 +1,999 @@ + + ***************** + * O R C A * + ***************** + + --- An Ab Initio, DFT and Semiempirical electronic structure package --- + + ####################################################### + # -***- # + # Department of theory and spectroscopy # + # Directorship: Frank Neese # + # Max Planck Institute fuer Kohlenforschung # + # Kaiser Wilhelm Platz 1 # + # D-45470 Muelheim/Ruhr # + # Germany # + # # + # All rights reserved # + # -***- # + ####################################################### + + + Program Version 4.1.2 - RELEASE - + + + With contributions from (in alphabetic order): + Daniel Aravena : Magnetic Properties + Michael Atanasov : Ab Initio Ligand Field Theory + Alexander A. Auer : GIAO ZORA + Ute Becker : Parallelization + Giovanni Bistoni : ED, Open-shell LED + Martin Brehm : Molecular dynamics + Dmytro Bykov : SCF Hessian + Vijay G. Chilkuri : MRCI spin determinant printing + Dipayan Datta : RHF DLPNO-CCSD density + Achintya Kumar Dutta : EOM-CC, STEOM-CC + Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI + Miquel Garcia : C-PCM Hessian + Yang Guo : DLPNO-NEVPT2, CIM, IAO-localization + Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods + Benjamin Helmich-Paris : CASSCF linear response (MC-RPA) + Lee Huntington : MR-EOM, pCC + Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3, EOM + Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density + Simone Kossmann : Meta GGA functionals, TD-DFT gradient, OOMP2, MP2 Hessian + Martin Krupicka : AUTO-CI + Lucas Lang : DCDCAS + Dagmar Lenk : GEPOL surface, SMD + Dimitrios Liakos : Extrapolation schemes; parallel MDCI + Dimitrios Manganas : ROCIS; embedding schemes + Dimitrios Pantazis : SARC Basis sets + Taras Petrenko : DFT Hessian,TD-DFT gradient, ASA, ECA, R-Raman, ABS, FL, XAS/XES, NRVS + Peter Pinski : DLPNO-MP2, DLPNO-MP2 Gradient + Christoph Reimann : Effective Core Potentials + Marius Retegan : Local ZFS, SOC + Christoph Riplinger : Optimizer, TS searches, QM/MM, DLPNO-CCSD(T), (RO)-DLPNO pert. Triples + Tobias Risthaus : Range-separated hybrids, TD-DFT gradient, RPA, STAB + Michael Roemelt : Restricted open shell CIS + Masaaki Saitow : Open-shell DLPNO + Barbara Sandhoefer : DKH picture change effects + Avijit Sen : IP-ROCIS + Kantharuban Sivalingam : CASSCF convergence, NEVPT2, FIC-MRCI + Bernardo de Souza : ESD, SOC TD-DFT + Georgi Stoychev : AutoAux, RI-MP2 NMR + Willem Van den Heuvel : Paramagnetic NMR + Boris Wezisla : Elementary symmetry handling + Frank Wennmohs : Technical directorship + + + We gratefully acknowledge several colleagues who have allowed us to + interface, adapt or use parts of their codes: + Stefan Grimme, W. Hujo, H. Kruse, : VdW corrections, initial TS optimization, + C. Bannwarth DFT functionals, gCP, sTDA/sTD-DF + Ed Valeev : LibInt (2-el integral package), F12 methods + Garnet Chan, S. Sharma, J. Yang, R. Olivares : DMRG + Ulf Ekstrom : XCFun DFT Library + Mihaly Kallay : mrcc (arbitrary order and MRCC methods) + Andreas Klamt, Michael Diedenhofen : otool_cosmo (COSMO solvation model) + Jiri Pittner, Ondrej Demel : Mk-CCSD + Frank Weinhold : gennbo (NPA and NBO analysis) + Christopher J. Cramer and Donald G. Truhlar : smd solvation model + Lars Goerigk : TD-DFT with DH, B97 family of functionals + V. Asgeirsson, H. Jonsson : NEB implementation + FAccTs GmbH : IRC, NEB, NEB-TS, Multilevel + + + Your calculation uses the libint2 library for the computation of 2-el integrals + For citations please refer to: http://libint.valeyev.net + + This ORCA versions uses: + CBLAS interface : Fast vector & matrix operations + LAPACKE interface : Fast linear algebra routines + SCALAPACK package : Parallel linear algebra routines + + +----- Orbital basis set information ----- +Your calculation utilizes the basis: def2-QZVPP + F. Weigend and R. Ahlrichs, Phys. Chem. Chem. Phys. 7, 3297 (2005). + +================================================================================ + WARNINGS + Please study these warnings very carefully! +================================================================================ + + +INFO : the flag for use of LIBINT has been found! + +================================================================================ + INPUT FILE +================================================================================ +NAME = casscf_beryllium_atom_sym.in +| 1> ! def2-qzvpp verytightscf noautostart usesym +| 2> +| 3> %casscf +| 4> nel 2 +| 5> norb 4 +| 6> end +| 7> +| 8> * xyz 0 1 +| 9> Be 0 0 0 +| 10> * +| 11> +| 12> ****END OF INPUT**** +================================================================================ + +------------------------------------------------------------------------------ + SYMMETRY HANDLING SETUP +------------------------------------------------------------------------------ + +------------------ +SYMMETRY DETECTION +------------------ +Preparing Data ... done +Detection Threshold: SymThresh ... 1.0000e-04 + +Point Group will now be determined: +Moving molecule to center of mass ... done + +POINT GROUP ... Kh + +The coordinates will now be cleaned: +Structure cleanup requested ... yes +Selected point group ... Kh +Cleaning Tolerance SymThresh ... 1.0000e-04 + +Cleaning coordinates ... done + +----------------------------------------------- +SYMMETRY-PERFECTED CARTESIAN COORDINATES (A.U.) +----------------------------------------------- +Warning (ORCA_SYM): Coordinates were not cleaned so far! + +------------------ +SYMMETRY REDUCTION +------------------ +ORCA supports only abelian point groups. +It is now checked, if the determined point group is supported: +Point Group ( Kh ) is ... NOT supported +Reducing to abelian subgroup ... D2h + +(Re)building abelian point group: +Creating Character Table ... done +Making direct product table ... done +Constructing symmetry operations ... done +Creating atom transfer table ... done +Creating asymmetric unit ... done + +---------------------- +ASYMMETRIC UNIT IN D2h +---------------------- + # AT MASS COORDS (A.U.) BAS + 0 Be 9.0120 0.00000000 0.00000000 0.00000000 0 + +---------------------- +SYMMETRY ADAPTED BASIS +---------------------- +The coefficients for the symmetry adapted linear combinations (SALCS) +of basis functions will now be computed: +Number of basis functions ... 36 +Preparing memory ... done +Constructing Gamma(red) ... done +Reducing Gamma(red) ... done +Constructing SALCs ... done +Checking SALC integrity ... nothing suspicious +Normalizing SALCs ... done + +Storing the symmetry object: +Symmetry file ... casscf_beryllium_atom_sym.sym.tmp +Writing symmetry information ... done + + **************************** + * Single Point Calculation * + **************************** + +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + Be 0.000000 0.000000 0.000000 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 Be 4.0000 0 9.012 0.000000 0.000000 0.000000 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + Be 0 0 0 0.000000000000 0.00000000 0.00000000 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + Be 0 0 0 0.000000000000 0.00000000 0.00000000 + +--------------------- +BASIS SET INFORMATION +--------------------- +There are 1 groups of distinct atoms + + Group 1 Type Be : 15s7p2d1f contracted to 7s4p2d1f pattern {8211111/4111/11/1} + +Atom 0Be basis set group => 1 +------------------------------------------------------------------------------ + ORCA GTO INTEGRAL CALCULATION +------------------------------------------------------------------------------ + + BASIS SET STATISTICS AND STARTUP INFO + + # of primitive gaussian shells ... 25 + # of primitive gaussian functions ... 53 + # of contracted shells ... 14 + # of contracted basis functions ... 36 + Highest angular momentum ... 3 + Maximum contraction depth ... 8 + Integral package used ... LIBINT + Integral threshhold Thresh ... 1.000e-12 + Primitive cut-off TCut ... 1.000e-14 + + +------------------------------ INTEGRAL EVALUATION ---------------------------- + + + * One electron integrals + Pre-screening matrix ... done + Shell pair data ... done ( 0.000 sec) + +------------------------------------------------------------------------------- + ORCA SCF +------------------------------------------------------------------------------- + +------------ +SCF SETTINGS +------------ +Hamiltonian: + Ab initio Hamiltonian Method .... Hartree-Fock(GTOs) + + +General Settings: + Integral files IntName .... casscf_beryllium_atom_sym + Hartree-Fock type HFTyp .... CASSCF + Total Charge Charge .... 0 + Multiplicity Mult .... 1 + Number of Electrons NEL .... 4 + Basis Dimension Dim .... 36 + Nuclear Repulsion ENuc .... 0.0000000000 Eh + + Symmetry handling UseSym .... ON + Point group .... D2h + Used point group .... D2h + Number of irreps .... 8 + Irrep Ag has 11 symmetry adapted basis functions (ofs= 0) + Irrep B1g has 2 symmetry adapted basis functions (ofs= 11) + Irrep B2g has 2 symmetry adapted basis functions (ofs= 13) + Irrep B3g has 2 symmetry adapted basis functions (ofs= 15) + Irrep Au has 1 symmetry adapted basis functions (ofs= 17) + Irrep B1u has 6 symmetry adapted basis functions (ofs= 18) + Irrep B2u has 6 symmetry adapted basis functions (ofs= 24) + Irrep B3u has 6 symmetry adapted basis functions (ofs= 30) + + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 6.741e-03 +Time for diagonalization ... 0.035 sec +Threshold for overlap eigenvalues ... 1.000e-08 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.000 sec +Producing symmetrization matrix ... done ( 0.000 sec) +Total time needed ... 0.036 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.340 +Radial Grid Type RadialGrid ... Gauss-Chebyshev +Angular Grid (max. acc.) AngularGrid ... Lebedev-110 +Angular grid pruning method GridPruning ... 3 (G Style) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-12 +Integration weight cutoff WCut ... 1.0000e-14 +Grids for H and He will be reduced by one unit + +# of grid points (after initial pruning) ... 1678 ( 0.0 sec) +# of grid points (after weights+screening) ... 1678 ( 0.0 sec) +Grid point division into batches done ... 0.0 sec +Reduced shell lists constructed in 0.0 sec + +Total number of grid points ... 1678 +Total number of batches ... 27 +Average number of points per batch ... 62 +Average number of grid points per atom ... 1678 +Average number of shells per batch ... 11.54 (82.40%) +Average number of basis functions per batch ... 31.75 (88.19%) +Average number of large shells per batch ... 11.21 (97.21%) +Average number of large basis fcns per batch ... 31.43 (98.99%) +Maximum spatial batch extension ... 21.83, 39.91, 39.91 au +Average spatial batch extension ... 10.55, 12.37, 14.01 au + +Time for grid setup = 0.025 sec + +------------------------------ +INITIAL GUESS: MODEL POTENTIAL +------------------------------ +Loading Hartree-Fock densities ... done +Calculating cut-offs ... done +Setting up the integral package ... done +Initializing the effective Hamiltonian ... done +Starting the Coulomb interaction ... done ( 0.0 sec) +Reading the grid ... done +Mapping shells ... done +Starting the XC term evaluation ... done ( 0.0 sec) +done ( 0.0 sec) +Diagonalizing the Hamiltonian ... done ( 0.0 sec) +Back transforming the eigenvectors ... done ( 0.0 sec) +Now organizing SCF variables ... done +The symmetry of the initial guess is 1-Ag +Irrep occupations for operator 0 + Ag - 2 + B1g - 0 + B2g - 0 + B3g - 0 + Au - 0 + B1u - 1 + B2u - 1 + B3u - 1 + ------------------ + INITIAL GUESS DONE ( 0.1 sec) + ------------------ + + + ... the calculation is a CASSCF calculation -I'm leaving here GOOD LUCK!!! + +------------------------------------------------------------------------------- + ORCA-CASSCF +------------------------------------------------------------------------------- + +Symmetry handling UseSym ... ON +Point group ... D2h +Used point group ... D2h +Number of irreps ... 8 + Irrep Ag has 11 SALCs (ofs= 0) #(closed)= 1 #(active)= 1 + Irrep B1g has 2 SALCs (ofs= 11) #(closed)= 0 #(active)= 0 + Irrep B2g has 2 SALCs (ofs= 13) #(closed)= 0 #(active)= 0 + Irrep B3g has 2 SALCs (ofs= 15) #(closed)= 0 #(active)= 0 + Irrep Au has 1 SALCs (ofs= 17) #(closed)= 0 #(active)= 0 + Irrep B1u has 6 SALCs (ofs= 18) #(closed)= 0 #(active)= 1 + Irrep B2u has 6 SALCs (ofs= 24) #(closed)= 0 #(active)= 1 + Irrep B3u has 6 SALCs (ofs= 30) #(closed)= 0 #(active)= 1 + Symmetries of active orbitals: + MO = 1 IRREP= 0 (Ag) + MO = 2 IRREP= 7 (B3u) + MO = 3 IRREP= 6 (B2u) + MO = 4 IRREP= 5 (B1u) + +Setting up the integral package ... done +Building the CAS space ... done (4 configurations for Mult=1 Irrep=0) + +SYSTEM-SPECIFIC SETTINGS: +Number of active electrons ... 2 +Number of active orbitals ... 4 +Total number of electrons ... 4 +Total number of orbitals ... 36 + +Determined orbital ranges: + Internal 0 - 0 ( 1 orbitals) + Active 1 - 4 ( 4 orbitals) + External 5 - 35 ( 31 orbitals) +Number of rotation parameters ... 34 + +CI-STEP: +CI strategy ... General CI +Number of symmetry/multplity blocks ... 1 +BLOCK 1 WEIGHT= 1.0000 + Multiplicity ... 1 + Irrep ... 0 (Ag) + #(Configurations) ... 4 + #(CSFs) ... 4 + #(Roots) ... 1 + ROOT=0 WEIGHT= 1.000000 + + PrintLevel ... 1 + N(GuessMat) ... 512 + MaxDim(CI) ... 10 + MaxIter(CI) ... 64 + Energy Tolerance CI ... 1.00e-09 + Residual Tolerance CI ... 1.00e-09 + Shift(CI) ... 1.00e-04 + +INTEGRAL-TRANSFORMATION-STEP: + Algorithm ... EXACT + +ORBITAL-IMPROVEMENT-STEP: + Algorithm ... SuperCI(PT) + Default Parametrization ... CAYLEY + Act-Act rotations ... depends on algorithm used + + Note: SuperCI(PT) will ignore FreezeIE, FreezeAct and FreezeGrad. In general Default settings are encouraged. + In conjunction with ShiftUp, ShiftDn or GradScaling the performance of SuperCI(PT) is less optimal. + + MaxRot ... 2.00e-01 + Max. no of vectors (DIIS) ... 15 + DThresh (cut-off) metric ... 1.00e-06 + Switch step at gradient ... 3.00e-02 + Switch step at iteration ... 50 + Switch step to ... SuperCI(PT) + +SCF-SETTINGS: + Incremental ... on + RIJCOSX approximation ... off + RI-JK approximation ... off + AO integral handling ... DIRECT + Integral Neglect Thresh ... 1.00e-12 + Primitive cutoff TCut ... 1.00e-14 + Energy convergence tolerance ... 1.00e-08 + Orbital gradient convergence ... 1.00e-05 + Max. number of iterations ... 75 + +FINAL ORBITALS: + Active Orbitals ... natural + Internal Orbitals ... canonical + External Orbitals ... canonical + +------------------ +CAS-SCF ITERATIONS +------------------ + + +MACRO-ITERATION 1: + --- Inactive Energy E0 = -13.60390391 Eh +CI-ITERATION 0: + -14.604424771 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE + + <<<<<<<<<<<<<<<<<>>>>>>>>>>>>>>>>> + +BLOCK 1 MULT= 1 NROOTS= 1 IRREP=Ag +ROOT 0: E= -14.6044247712 Eh + 0.90756 [ 0]: 2000 + 0.03081 [ 1]: 0200 + 0.03081 [ 3]: 0002 + 0.03081 [ 2]: 0020 + + <<<<<<<<<<<<<<<<<>>>>>>>>>>>>>>>>> + + E(CAS)= -14.604424771 Eh DE= 0.000000000 + --- Energy gap subspaces: Ext-Act = 0.065 Act-Int = 4.462 + N(occ)= 1.81512 0.06163 0.06163 0.06163 + ||g|| = 0.512945368 Max(G)= 0.348355028 Rot=30,0 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.342427500 Max(X)(6,3) = 0.195627099 + --- SFit(Active Orbitals) + +MACRO-ITERATION 2: + --- Inactive Energy E0 = -13.61070861 Eh +CI-ITERATION 0: + -14.615891588 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -14.615891588 Eh DE= -0.011466817 + --- Energy gap subspaces: Ext-Act = 0.035 Act-Int = 4.444 + N(occ)= 1.80034 0.06655 0.06655 0.06655 + ||g|| = 0.046434164 Max(G)= 0.024705010 Rot=30,0 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.077240157 Max(X)(8,2) = -0.043853727 + --- SFit(Active Orbitals) + +MACRO-ITERATION 3: + --- Inactive Energy E0 = -13.61017255 Eh +CI-ITERATION 0: + -14.616467015 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -14.616467015 Eh DE= -0.000575427 + --- Energy gap subspaces: Ext-Act = 0.022 Act-Int = 4.437 + N(occ)= 1.80346 0.06551 0.06551 0.06551 + ||g|| = 0.010141554 Max(G)= 0.006481043 Rot=5,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.011058651 Max(X)(7,4) = -0.005760039 + --- SFit(Active Orbitals) + +MACRO-ITERATION 4: + --- Inactive Energy E0 = -13.61008825 Eh +CI-ITERATION 0: + -14.616496888 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -14.616496888 Eh DE= -0.000029873 + --- Energy gap subspaces: Ext-Act = 0.019 Act-Int = 4.434 + N(occ)= 1.80382 0.06539 0.06539 0.06539 + ||g|| = 0.000764647 Max(G)= 0.000412067 Rot=5,0 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.001059019 Max(X)(6,3) = 0.000448218 + --- SFit(Active Orbitals) + +MACRO-ITERATION 5: + --- Inactive Energy E0 = -13.61009983 Eh +CI-ITERATION 0: + -14.616497002 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -14.616497002 Eh DE= -0.000000114 + --- Energy gap subspaces: Ext-Act = 0.019 Act-Int = 4.434 + N(occ)= 1.80373 0.06542 0.06542 0.06542 + ||g|| = 0.000248514 Max(G)= 0.000176206 Rot=34,0 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.000276300 Max(X)(6,3) = -0.000144870 + --- SFit(Active Orbitals) + +MACRO-ITERATION 6: + --- Inactive Energy E0 = -13.61009524 Eh +CI-ITERATION 0: + -14.616497008 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -14.616497008 Eh DE= -0.000000007 + --- Energy gap subspaces: Ext-Act = 0.019 Act-Int = 4.434 + N(occ)= 1.80375 0.06542 0.06542 0.06542 + ||g|| = 0.000016063 Max(G)= 0.000011695 Rot=14,1 + ---- THE CAS-SCF ENERGY HAS CONVERGED ---- + --- FINALIZING ORBITALS --- + ---- DOING ONE FINAL ITERATION FOR PRINTING ---- + --- Forming Natural Orbitals + --- Canonicalize Internal Space + --- Canonicalize External Space + +MACRO-ITERATION 7: + --- Inactive Energy E0 = -13.61009524 Eh + --- All densities will be recomputed +CI-ITERATION 0: + -14.616497008 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -14.616497008 Eh DE= -0.000000000 + --- Energy gap subspaces: Ext-Act = 0.015 Act-Int = 4.434 + N(occ)= 1.80375 0.06542 0.06542 0.06542 + ||g|| = 0.000016063 Max(G)= -0.000011575 Rot=14,1 +-------------- +CASSCF RESULTS +-------------- + +Final CASSCF energy : -14.616497008 Eh -397.7351 eV + +---------------- +ORBITAL ENERGIES +---------------- + + NO OCC E(Eh) E(eV) Irrep + 0 2.0000 -4.711845 -128.2158 1-Ag + 1 1.8038 -0.277797 -7.5592 2-Ag + 2 0.0654 0.112653 3.0655 1-B3u + 3 0.0654 0.112653 3.0655 1-B2u + 4 0.0654 0.112653 3.0655 1-B1u + 5 0.0000 0.127743 3.4761 3-Ag + 6 0.0000 0.150920 4.1067 2-B2u + 7 0.0000 0.150920 4.1067 2-B1u + 8 0.0000 0.150920 4.1067 2-B3u + 9 0.0000 0.274858 7.4793 1-B3g + 10 0.0000 0.274858 7.4793 1-B2g + 11 0.0000 0.274858 7.4793 1-B1g + 12 0.0000 0.274858 7.4793 4-Ag + 13 0.0000 0.274858 7.4793 5-Ag + 14 0.0000 0.681115 18.5341 6-Ag + 15 0.0000 0.767036 20.8721 3-B2u + 16 0.0000 0.767036 20.8721 3-B1u + 17 0.0000 0.767036 20.8721 3-B3u + 18 0.0000 1.118724 30.4420 2-B2g + 19 0.0000 1.118724 30.4420 2-B3g + 20 0.0000 1.118724 30.4420 2-B1g + 21 0.0000 1.118724 30.4420 7-Ag + 22 0.0000 1.118724 30.4420 8-Ag + 23 0.0000 1.176080 32.0028 4-B1u + 24 0.0000 1.176080 32.0028 4-B2u + 25 0.0000 1.176080 32.0028 4-B3u + 26 0.0000 1.176080 32.0028 5-B3u + 27 0.0000 1.176080 32.0028 5-B2u + 28 0.0000 1.176080 32.0028 5-B1u + 29 0.0000 1.176080 32.0028 1-Au + 30 0.0000 3.007595 81.8408 9-Ag + 31 0.0000 10.933785 297.5234 6-B2u + 32 0.0000 10.933785 297.5234 6-B3u + 33 0.0000 10.933785 297.5234 6-B1u + 34 0.0000 11.951752 325.2237 10-Ag + 35 0.0000 65.244448 1775.3917 11-Ag + + +--------------------------------------------- +CAS-SCF STATES FOR BLOCK 1 MULT= 1 IRREP= Ag NROOTS= 1 +--------------------------------------------- + +ROOT 0: E= -14.6164970082 Eh + 0.90188 [ 0]: 2000 + 0.03271 [ 1]: 0200 + 0.03271 [ 2]: 0020 + 0.03271 [ 3]: 0002 + + +-------------- +DENSITY MATRIX +-------------- + + 0 1 2 3 + 0 1.803752 0.000000 0.000000 0.000000 + 1 0.000000 0.065416 0.000000 0.000000 + 2 0.000000 0.000000 0.065416 0.000000 + 3 0.000000 0.000000 0.000000 0.065416 +Trace of the electron density: 2.000000 + +----------------- +ENERGY COMPONENTS +----------------- + +One electron energy : -19.082312356 Eh -519.2561 eV +Two electron energy : 4.465815348 Eh 121.5210 eV +Nuclear repulsion energy : 0.000000000 Eh 0.0000 eV + ---------------- + -14.616497008 + +Kinetic energy : 14.616237926 Eh 397.7281 eV +Potential energy : -29.232734934 Eh -795.4632 eV +Virial ratio : -2.000017726 + ---------------- + -14.616497008 + +Core energy : -13.610095236 Eh -370.3495 eV + + +---------------------------- +LOEWDIN ORBITAL-COMPOSITIONS +---------------------------- + + 0 1 2 3 4 5 + -4.71185 -0.27780 0.11265 0.11265 0.11265 0.12774 + 2.00000 1.80375 0.06542 0.06542 0.06542 0.00000 + -------- -------- -------- -------- -------- -------- + 0 Be s 100.0 100.0 0.0 0.0 0.0 100.0 + 0 Be pz 0.0 0.0 0.0 0.0 100.0 0.0 + 0 Be px 0.0 0.0 100.0 0.0 0.0 0.0 + 0 Be py 0.0 0.0 0.0 100.0 0.0 0.0 + + 6 7 8 9 10 11 + 0.15092 0.15092 0.15092 0.27486 0.27486 0.27486 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 Be pz 0.0 100.0 0.0 0.0 0.0 0.0 + 0 Be px 0.0 0.0 100.0 0.0 0.0 0.0 + 0 Be py 100.0 0.0 0.0 0.0 0.0 0.0 + 0 Be dxz 0.0 0.0 0.0 0.0 100.0 0.0 + 0 Be dyz 0.0 0.0 0.0 100.0 0.0 0.0 + 0 Be dxy 0.0 0.0 0.0 0.0 0.0 100.0 + + 12 13 14 15 16 17 + 0.27486 0.27486 0.68111 0.76704 0.76704 0.76704 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 Be s 0.0 0.0 100.0 0.0 0.0 0.0 + 0 Be pz 0.0 0.0 0.0 0.0 100.0 0.0 + 0 Be px 0.0 0.0 0.0 0.0 0.0 100.0 + 0 Be py 0.0 0.0 0.0 100.0 0.0 0.0 + 0 Be dz2 2.3 97.7 0.0 0.0 0.0 0.0 + 0 Be dx2y2 97.7 2.3 0.0 0.0 0.0 0.0 + + 18 19 20 21 22 23 + 1.11872 1.11872 1.11872 1.11872 1.11872 1.17608 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 Be dz2 0.0 0.0 0.0 99.5 0.5 0.0 + 0 Be dxz 100.0 0.0 0.0 0.0 0.0 0.0 + 0 Be dyz 0.0 100.0 0.0 0.0 0.0 0.0 + 0 Be dx2y2 0.0 0.0 0.0 0.5 99.5 0.0 + 0 Be dxy 0.0 0.0 100.0 0.0 0.0 0.0 + 0 Be f+2 0.0 0.0 0.0 0.0 0.0 100.0 + + 24 25 26 27 28 29 + 1.17608 1.17608 1.17608 1.17608 1.17608 1.17608 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 Be f0 0.0 0.0 0.0 0.0 100.0 0.0 + 0 Be f+1 0.0 65.3 34.7 0.0 0.0 0.0 + 0 Be f-1 63.2 0.0 0.0 36.8 0.0 0.0 + 0 Be f-2 0.0 0.0 0.0 0.0 0.0 100.0 + 0 Be f+3 0.0 34.7 65.3 0.0 0.0 0.0 + 0 Be f-3 36.8 0.0 0.0 63.2 0.0 0.0 + + 30 31 32 33 34 35 + 3.00760 10.93379 10.93379 10.93379 11.95175 65.24445 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 Be s 100.0 0.0 0.0 0.0 100.0 100.0 + 0 Be pz 0.0 0.0 0.0 100.0 0.0 0.0 + 0 Be px 0.0 0.0 100.0 0.0 0.0 0.0 + 0 Be py 0.0 100.0 0.0 0.0 0.0 0.0 + + +---------------------------- +LOEWDIN REDUCED ACTIVE MOs +---------------------------- + + 0 1 2 3 4 5 + -4.71185 -0.27780 0.11265 0.11265 0.11265 0.12774 + 2.00000 1.80375 0.06542 0.06542 0.06542 0.00000 + -------- -------- -------- -------- -------- -------- + 0 Be s 100.0 100.0 0.0 0.0 0.0 100.0 + 0 Be pz 0.0 0.0 0.0 0.0 100.0 0.0 + 0 Be px 0.0 0.0 100.0 0.0 0.0 0.0 + 0 Be py 0.0 0.0 0.0 100.0 0.0 0.0 + +------------------------------------------------------------------------------ + ORCA POPULATION ANALYSIS +------------------------------------------------------------------------------ +Input electron density ... casscf_beryllium_atom_sym.scfp.tmp +BaseName (.gbw .S,...) ... casscf_beryllium_atom_sym + + ******************************** + * MULLIKEN POPULATION ANALYSIS * + ******************************** + +----------------------- +MULLIKEN ATOMIC CHARGES +----------------------- + 0 Be: 0.000000 +Sum of atomic charges: 0.0000000 + +-------------------------------- +MULLIKEN REDUCED ORBITAL CHARGES +-------------------------------- + 0 Bes : 3.803752 s : 3.803752 + pz : 0.065416 p : 0.196248 + px : 0.065416 + py : 0.065416 + dz2 : 0.000000 d : 0.000000 + dxz : 0.000000 + dyz : 0.000000 + dx2y2 : 0.000000 + dxy : 0.000000 + f0 : 0.000000 f : 0.000000 + f+1 : 0.000000 + f-1 : 0.000000 + f+2 : 0.000000 + f-2 : 0.000000 + f+3 : 0.000000 + f-3 : 0.000000 + + + ******************************* + * LOEWDIN POPULATION ANALYSIS * + ******************************* + +---------------------- +LOEWDIN ATOMIC CHARGES +---------------------- + 0 Be: 0.000000 + +------------------------------- +LOEWDIN REDUCED ORBITAL CHARGES +------------------------------- + 0 Bes : 3.803752 s : 3.803752 + pz : 0.065416 p : 0.196248 + px : 0.065416 + py : 0.065416 + dz2 : 0.000000 d : 0.000000 + dxz : 0.000000 + dyz : 0.000000 + dx2y2 : 0.000000 + dxy : 0.000000 + f0 : 0.000000 f : 0.000000 + f+1 : 0.000000 + f-1 : 0.000000 + f+2 : 0.000000 + f-2 : 0.000000 + f+3 : 0.000000 + f-3 : 0.000000 + + + ***************************** + * MAYER POPULATION ANALYSIS * + ***************************** + + NA - Mulliken gross atomic population + ZA - Total nuclear charge + QA - Mulliken gross atomic charge + VA - Mayer's total valence + BVA - Mayer's bonded valence + FA - Mayer's free valence + + ATOM NA ZA QA VA BVA FA + 0 Be 4.0000 4.0000 0.0000 0.7336 0.0000 0.7336 + + + +Transition Dipole Moments (a.u.) with input orbitals: +MO 0: + MO 2: 0.093188947 ( -0.093188947, 0.000000000, 0.000000000) + MO 3: 0.093188947 ( -0.000000000, 0.093188947, -0.000000000) + MO 4: 0.093188947 ( 0.000000000, -0.000000000, 0.093188947) +MO 1: + MO 2: 1.461408146 ( 1.461408146, -0.000000000, -0.000000000) + MO 3: 1.461408146 ( 0.000000000, -1.461408146, 0.000000000) + MO 4: 1.461408146 ( -0.000000000, 0.000000000, -1.461408146) +MO 2: +MO 3: +MO 4: + newgto Be + 0 15 + 1 29646.704407000001 0.000038108224 + 2 4428.761435400000 0.000297340321 + 3 1005.470133200000 0.001564016408 + 4 284.153395780000 0.006560712877 + 5 92.504356461000 0.023217340382 + 6 33.311016058000 0.069760422481 + 7 12.911553314000 0.170883257267 + 8 5.266549736100 0.318204229410 + 9 22.995386380000 -0.000026605257 + 10 6.623635417600 -0.000260226477 + 11 2.228959500300 0.379026890551 + 12 0.953024334500 0.186086635305 + 13 0.246516024400 0.006073816978 + 14 0.101538953100 -0.011158857101 + 15 0.041551374600 -0.001939619455 + 0 15 + 1 29646.704407000001 0.000006656465 + 2 4428.761435400000 0.000051937223 + 3 1005.470133200000 0.000273190897 + 4 284.153395780000 0.001145977130 + 5 92.504356461000 0.004055434462 + 6 33.311016058000 0.012185238136 + 7 12.911553314000 0.029848632063 + 8 5.266549736100 0.055581577250 + 9 22.995386380000 0.001088706138 + 10 6.623635417600 0.010648653488 + 11 2.228959500300 0.118828786568 + 12 0.953024334500 0.107283329848 + 13 0.246516024400 -0.284089779426 + 14 0.101538953100 -0.628004193294 + 15 0.041551374600 -0.214441958613 + 1 7 + 1 14.099789445000 0.004692441536 + 2 3.180318848200 0.029430526501 + 3 0.904892205000 0.119327406732 + 4 0.304115855100 0.359106958297 + 5 0.113026066600 0.606477568468 + 6 0.042831733700 0.037784957345 + 7 6.400000000000 -0.004717453605 + end + +------------------------------------------------------------- + Forming the transition density ... done in 0.000672 sec +------------------------------------------------------------- + + + +========================================== +CASSCF UV, CD spectra and dipole moments +========================================== +------------------- +ABSORPTION SPECTRUM +------------------- + +Center of mass = ( 0.0000, 0.0000, 0.0000) +Nuclear contribution to the dipole moment = 0.000000, 0.000000, 0.000000 au + +Calculating the dipole integrals ... done +Transforming integrals ... done +Calculating the Linear Momentum integrals ... done +Transforming integrals ... done +Calculating the Angular Momentum integrals ... done +Transforming integrals ... done + +Ground state mult: 1 +Ground state block: 0 +Ground state root: 0 + + +------------------------------------------------------------------------------ + DIPOLE MOMENTS +------------------------------------------------------------------------------ + Root Block TX TY TZ |T| + (Debye) (Debye) (Debye) (Debye) +------------------------------------------------------------------------------ + 0 0 -0.00000 -0.00000 -0.00000 0.00000 + +-------------- +CASSCF TIMINGS +-------------- + +Total time ... 0.6 sec +Sum of individual times ... 0.3 sec ( 56.1%) + +Calculation of AO operators + F(Core) operator ... 0.0 sec ( 5.0%) + G(Act) operator ... 0.1 sec ( 11.3%) + J(AO) operators ... 0.0 sec ( 0.0%) +Calculation of MO transformed quantities + J(MO) operators ... 0.2 sec ( 33.3%) + (pq|rs) integrals ... 0.0 sec ( 0.0%) + AO->MO one electron integrals ... 0.0 sec ( 1.8%) +Configuration interaction steps + CI-setup phase ... 0.0 sec ( 0.1%) + CI-solution phase ... 0.0 sec ( 3.8%) + Generation of densities ... 0.0 sec ( 0.2%) +Orbital improvement steps + Orbital gradient ... 0.0 sec ( 0.1%) + O(1) converger ... 0.0 sec ( 0.1%) +Properties ... 0.0 sec ( 0.4%) + SOC integral calculation ... 0.0 sec ( 0.0%) + SSC RMEs (incl. integrals) ... 0.0 sec ( 0.0%) + SOC RMEs ... 0.0 sec ( 0.0%) + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -14.616497008249 +------------------------- -------------------- + + + *************************************** + * ORCA property calculations * + *************************************** + + --------------------- + Active property flags + --------------------- + (+) Dipole Moment + + +------------------------------------------------------------------------------ + ORCA ELECTRIC PROPERTIES CALCULATION +------------------------------------------------------------------------------ + +Dipole Moment Calculation ... on +Quadrupole Moment Calculation ... off +Polarizability Calculation ... off +GBWName ... casscf_beryllium_atom_sym.gbw +Electron density file ... casscf_beryllium_atom_sym.scfp.tmp +The origin for moment calculation is the CENTER OF MASS = ( 0.000000, 0.000000 0.000000) + +------------- +DIPOLE MOMENT +------------- + X Y Z +Electronic contribution: -0.00000 -0.00000 -0.00000 +Nuclear contribution : 0.00000 0.00000 0.00000 + ----------------------------------------- +Total Dipole Moment : -0.00000 -0.00000 -0.00000 + ----------------------------------------- +Magnitude (a.u.) : 0.00000 +Magnitude (Debye) : 0.00000 + + + +-------------------- +Rotational spectrum +-------------------- + +Rotational constants in cm-1: 0.000000 0.000000 0.000000 +Rotational constants in MHz : 0.000000 0.000000 0.000000 + + Dipole components along the rotational axes: +x,y,z [a.u.] : -0.000000 -0.000000 -0.000000 +x,y,z [Debye]: -0.000000 -0.000000 -0.000000 + + + +Timings for individual modules: + +Sum of individual times ... 1.791 sec (= 0.030 min) +GTO integral calculation ... 0.279 sec (= 0.005 min) 15.6 % +SCF iterations ... 0.278 sec (= 0.005 min) 15.5 % +CASSCF iterations ... 1.233 sec (= 0.021 min) 68.9 % + ****ORCA TERMINATED NORMALLY**** +TOTAL RUN TIME: 0 days 0 hours 0 minutes 2 seconds 201 msec diff --git a/ORCA/ORCA4.2/casscf_beryllium_atom_nosym.in b/ORCA/ORCA4.2/casscf_beryllium_atom_nosym.in new file mode 100644 index 0000000..b6eeada --- /dev/null +++ b/ORCA/ORCA4.2/casscf_beryllium_atom_nosym.in @@ -0,0 +1,10 @@ +! def2-qzvpp verytightscf noautostart nousesym + +%casscf + nel 2 + norb 4 + end + +* xyz 0 1 +Be 0 0 0 +* diff --git a/ORCA/ORCA4.2/casscf_beryllium_atom_nosym.out b/ORCA/ORCA4.2/casscf_beryllium_atom_nosym.out new file mode 100644 index 0000000..b44e7e5 --- /dev/null +++ b/ORCA/ORCA4.2/casscf_beryllium_atom_nosym.out @@ -0,0 +1,901 @@ + + ***************** + * O R C A * + ***************** + + --- An Ab Initio, DFT and Semiempirical electronic structure package --- + + ####################################################### + # -***- # + # Department of theory and spectroscopy # + # Directorship: Frank Neese # + # Max Planck Institute fuer Kohlenforschung # + # Kaiser Wilhelm Platz 1 # + # D-45470 Muelheim/Ruhr # + # Germany # + # # + # All rights reserved # + # -***- # + ####################################################### + + + Program Version 4.2.1 - RELEASE - + + + With contributions from (in alphabetic order): + Daniel Aravena : Magnetic Suceptibility + Michael Atanasov : Ab Initio Ligand Field Theory (pilot matlab implementation) + Alexander A. Auer : GIAO ZORA, VPT2 + Ute Becker : Parallelization + Giovanni Bistoni : ED, misc. LED, open-shell LED, HFLD + Martin Brehm : Molecular dynamics + Dmytro Bykov : SCF Hessian + Vijay G. Chilkuri : MRCI spin determinant printing, contributions to CSF-ICE + Dipayan Datta : RHF DLPNO-CCSD density + Achintya Kumar Dutta : EOM-CC, STEOM-CC + Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI + Miquel Garcia : C-PCM Hessian, Gaussian charge scheme + Yang Guo : DLPNO-NEVPT2, CIM, IAO-localization + Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods + Benjamin Helmich-Paris : CASSCF linear response (MC-RPA) + Lee Huntington : MR-EOM, pCC + Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3, EOM + Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density + Simone Kossmann : Meta GGA functionals, TD-DFT gradient, OOMP2, MP2 Hessian + Martin Krupicka : AUTO-CI + Lucas Lang : DCDCAS + Dagmar Lenk : GEPOL surface, SMD + Dimitrios Liakos : Extrapolation schemes; Compound Job, initial MDCI parallelization + Dimitrios Manganas : Further ROCIS development; embedding schemes + Dimitrios Pantazis : SARC Basis sets + Taras Petrenko : DFT Hessian,TD-DFT gradient, ASA, ECA, R-Raman, ABS, FL, XAS/XES, NRVS + Peter Pinski : DLPNO-MP2, DLPNO-MP2 Gradient + Christoph Reimann : Effective Core Potentials + Marius Retegan : Local ZFS, SOC + Christoph Riplinger : Optimizer, TS searches, QM/MM, DLPNO-CCSD(T), (RO)-DLPNO pert. Triples + Tobias Risthaus : Range-separated hybrids, TD-DFT gradient, RPA, STAB + Michael Roemelt : Original ROCIS implementation + Masaaki Saitow : Open-shell DLPNO-CCSD energy and density + Barbara Sandhoefer : DKH picture change effects + Avijit Sen : IP-ROCIS + Kantharuban Sivalingam : CASSCF convergence, NEVPT2, FIC-MRCI + Bernardo de Souza : ESD, SOC TD-DFT + Georgi Stoychev : AutoAux, RI-MP2 NMR + Willem Van den Heuvel : Paramagnetic NMR + Boris Wezisla : Elementary symmetry handling + Frank Wennmohs : Technical directorship + + + We gratefully acknowledge several colleagues who have allowed us to + interface, adapt or use parts of their codes: + Stefan Grimme, W. Hujo, H. Kruse, : VdW corrections, initial TS optimization, + C. Bannwarth DFT functionals, gCP, sTDA/sTD-DF + Ed Valeev, F. Pavosevic, A. Kumar : LibInt (2-el integral package), F12 methods + Garnet Chan, S. Sharma, J. Yang, R. Olivares : DMRG + Ulf Ekstrom : XCFun DFT Library + Mihaly Kallay : mrcc (arbitrary order and MRCC methods) + Andreas Klamt, Michael Diedenhofen : otool_cosmo (COSMO solvation model) + Jiri Pittner, Ondrej Demel : Mk-CCSD + Frank Weinhold : gennbo (NPA and NBO analysis) + Christopher J. Cramer and Donald G. Truhlar : smd solvation model + Lars Goerigk : TD-DFT with DH, B97 family of functionals + V. Asgeirsson, H. Jonsson : NEB implementation + FAccTs GmbH : IRC, NEB, NEB-TS, Multilevel, MM, QM/MM, CI optimization + S Lehtola, MJT Oliveira, MAL Marques : LibXC Library + + + Your calculation uses the libint2 library for the computation of 2-el integrals + For citations please refer to: http://libint.valeyev.net + + Your ORCA version has been built with support for libXC version: 4.2.3 + For citations please refer to: https://tddft.org/programs/libxc/ + + This ORCA versions uses: + CBLAS interface : Fast vector & matrix operations + LAPACKE interface : Fast linear algebra routines + SCALAPACK package : Parallel linear algebra routines + + +----- Orbital basis set information ----- +Your calculation utilizes the basis: def2-QZVPP + F. Weigend and R. Ahlrichs, Phys. Chem. Chem. Phys. 7, 3297 (2005). + +================================================================================ + WARNINGS + Please study these warnings very carefully! +================================================================================ + + +INFO : the flag for use of LIBINT has been found! + +================================================================================ + INPUT FILE +================================================================================ +NAME = casscf_beryllium_atom_nosym.in +| 1> ! def2-qzvpp verytightscf noautostart nousesym +| 2> +| 3> %casscf +| 4> nel 2 +| 5> norb 4 +| 6> end +| 7> +| 8> * xyz 0 1 +| 9> Be 0 0 0 +| 10> * +| 11> +| 12> ****END OF INPUT**** +================================================================================ + + **************************** + * Single Point Calculation * + **************************** + +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + Be 0.000000 0.000000 0.000000 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 Be 4.0000 0 9.012 0.000000 0.000000 0.000000 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + Be 0 0 0 0.000000000000 0.00000000 0.00000000 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + Be 0 0 0 0.000000000000 0.00000000 0.00000000 + +--------------------- +BASIS SET INFORMATION +--------------------- +There are 1 groups of distinct atoms + + Group 1 Type Be : 15s7p2d1f contracted to 7s4p2d1f pattern {8211111/4111/11/1} + +Atom 0Be basis set group => 1 +------------------------------------------------------------------------------ + ORCA GTO INTEGRAL CALCULATION +------------------------------------------------------------------------------ + + BASIS SET STATISTICS AND STARTUP INFO + + # of primitive gaussian shells ... 25 + # of primitive gaussian functions ... 53 + # of contracted shells ... 14 + # of contracted basis functions ... 36 + Highest angular momentum ... 3 + Maximum contraction depth ... 8 + Integral package used ... LIBINT + Integral threshhold Thresh ... 1.000e-12 + Primitive cut-off TCut ... 1.000e-14 + + +------------------------------ INTEGRAL EVALUATION ---------------------------- + + + * One electron integrals + Pre-screening matrix ... done + Shell pair data ... done ( 0.000 sec) + +------------------------------------------------------------------------------- + ORCA SCF +------------------------------------------------------------------------------- + +------------ +SCF SETTINGS +------------ +Hamiltonian: + Ab initio Hamiltonian Method .... Hartree-Fock(GTOs) + + +General Settings: + Integral files IntName .... casscf_beryllium_atom_nosym + Hartree-Fock type HFTyp .... CASSCF + Total Charge Charge .... 0 + Multiplicity Mult .... 1 + Number of Electrons NEL .... 4 + Basis Dimension Dim .... 36 + Nuclear Repulsion ENuc .... 0.0000000000 Eh + + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 6.741e-03 +Time for diagonalization ... 0.065 sec +Threshold for overlap eigenvalues ... 1.000e-08 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.005 sec +Total time needed ... 0.070 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.340 +Radial Grid Type RadialGrid ... Gauss-Chebyshev +Angular Grid (max. acc.) AngularGrid ... Lebedev-110 +Angular grid pruning method GridPruning ... 3 (G Style) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-12 +Integration weight cutoff WCut ... 1.0000e-14 +Grids for H and He will be reduced by one unit + +# of grid points (after initial pruning) ... 1678 ( 0.0 sec) +# of grid points (after weights+screening) ... 1678 ( 0.0 sec) +Grid point division into batches done ... 0.0 sec +Reduced shell lists constructed in 0.0 sec + +Total number of grid points ... 1678 +Total number of batches ... 27 +Average number of points per batch ... 62 +Average number of grid points per atom ... 1678 +Average number of shells per batch ... 11.54 (82.40%) +Average number of basis functions per batch ... 31.75 (88.19%) +Average number of large shells per batch ... 11.21 (97.21%) +Average number of large basis fcns per batch ... 31.43 (98.99%) +Maximum spatial batch extension ... 21.83, 39.91, 39.91 au +Average spatial batch extension ... 10.55, 12.37, 14.01 au + +Time for grid setup = 0.020 sec + +------------------------------ +INITIAL GUESS: MODEL POTENTIAL +------------------------------ +Loading Hartree-Fock densities ... done +Calculating cut-offs ... done +Setting up the integral package ... done +Initializing the effective Hamiltonian ... done +Starting the Coulomb interaction ... done ( 0.0 sec) +Reading the grid ... done +Mapping shells ... done +Starting the XC term evaluation ... done ( 0.0 sec) +Transforming the Hamiltonian ... done ( 0.0 sec) +Diagonalizing the Hamiltonian ... done ( 0.0 sec) +Back transforming the eigenvectors ... done ( 0.0 sec) +Now organizing SCF variables ... done + ------------------ + INITIAL GUESS DONE ( 0.1 sec) + ------------------ + + + ... the calculation is a CASSCF calculation -I'm leaving here GOOD LUCK!!! + +------------------------------------------------------------------------------- + ORCA-CASSCF +------------------------------------------------------------------------------- + +Setting up the integral package ... done +Building the CAS space ... done (10 configurations for Mult=1) + +SYSTEM-SPECIFIC SETTINGS: +Number of active electrons ... 2 +Number of active orbitals ... 4 +Total number of electrons ... 4 +Total number of orbitals ... 36 + +Determined orbital ranges: + Internal 0 - 0 ( 1 orbitals) + Active 1 - 4 ( 4 orbitals) + External 5 - 35 ( 31 orbitals) +Number of rotation parameters ... 159 + +CI-STEP: +CI strategy ... General CI +Number of multiplicity blocks ... 1 +BLOCK 1 WEIGHT= 1.0000 + Multiplicity ... 1 + #(Configurations) ... 10 + #(CSFs) ... 10 + #(Roots) ... 1 + ROOT=0 WEIGHT= 1.000000 + + PrintLevel ... 1 + N(GuessMat) ... 512 + MaxDim(CI) ... 10 + MaxIter(CI) ... 64 + Energy Tolerance CI ... 1.00e-09 + Residual Tolerance CI ... 1.00e-09 + Shift(CI) ... 1.00e-04 + +INTEGRAL-TRANSFORMATION-STEP: + Algorithm ... EXACT + +ORBITAL-IMPROVEMENT-STEP: + Algorithm ... SuperCI(PT) + Default Parametrization ... CAYLEY + Act-Act rotations ... depends on algorithm used + + Note: SuperCI(PT) will ignore FreezeIE, FreezeAct and FreezeGrad. In general Default settings are encouraged. + In conjunction with ShiftUp, ShiftDn or GradScaling the performance of SuperCI(PT) is less optimal. + + MaxRot ... 2.00e-01 + Max. no of vectors (DIIS) ... 15 + DThresh (cut-off) metric ... 1.00e-06 + Switch step at gradient ... 3.00e-02 + Switch step at iteration ... 50 + Switch step to ... SuperCI(PT) + +SCF-SETTINGS: + Incremental ... on + RIJCOSX approximation ... off + RI-JK approximation ... off + AO integral handling ... DIRECT + Integral Neglect Thresh ... 1.00e-12 + Primitive cutoff TCut ... 1.00e-14 + Energy convergence tolerance ... 1.00e-08 + Orbital gradient convergence ... 1.00e-05 + Max. number of iterations ... 75 + + +FINAL ORBITALS: + Active Orbitals ... natural + Internal Orbitals ... canonical + External Orbitals ... canonical + +------------------ +CAS-SCF ITERATIONS +------------------ + + +MACRO-ITERATION 1: + --- Inactive Energy E0 = -13.60390391 Eh +CI-ITERATION 0: + -14.604424771 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE + + <<<<<<<<<<<<<<<<<>>>>>>>>>>>>>>>>> + +BLOCK 1 MULT= 1 NROOTS= 1 +ROOT 0: E= -14.6044247712 Eh + 0.90756 [ 0]: 2000 + 0.03081 [ 9]: 0002 + 0.03081 [ 4]: 0200 + 0.03081 [ 7]: 0020 + + <<<<<<<<<<<<<<<<<>>>>>>>>>>>>>>>>> + + E(CAS)= -14.604424771 Eh DE= 0.000000000 + --- Energy gap subspaces: Ext-Act = 0.065 Act-Int = 4.462 + N(occ)= 1.81512 0.06163 0.06163 0.06163 + ||g|| = 0.512945368 Max(G)= 0.348355028 Rot=30,0 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.342427500 Max(X)(7,4) = 0.181605614 + --- SFit(Active Orbitals) + +MACRO-ITERATION 2: + --- Inactive Energy E0 = -13.61070861 Eh +CI-ITERATION 0: + -14.615891588 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -14.615891588 Eh DE= -0.011466817 + --- Energy gap subspaces: Ext-Act = 0.035 Act-Int = 4.444 + N(occ)= 1.80034 0.06655 0.06655 0.06655 + ||g|| = 0.046434164 Max(G)= 0.024705010 Rot=30,0 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.077240157 Max(X)(7,4) = 0.043762639 + --- SFit(Active Orbitals) + +MACRO-ITERATION 3: + --- Inactive Energy E0 = -13.61017255 Eh +CI-ITERATION 0: + -14.616467015 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -14.616467015 Eh DE= -0.000575427 + --- Energy gap subspaces: Ext-Act = 0.022 Act-Int = 4.437 + N(occ)= 1.80346 0.06551 0.06551 0.06551 + ||g|| = 0.010141554 Max(G)= -0.006481043 Rot=5,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.011058651 Max(X)(8,4) = 0.005754296 + --- SFit(Active Orbitals) + +MACRO-ITERATION 4: + --- Inactive Energy E0 = -13.61008825 Eh +CI-ITERATION 0: + -14.616496888 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -14.616496888 Eh DE= -0.000029873 + --- Energy gap subspaces: Ext-Act = 0.019 Act-Int = 4.434 + N(occ)= 1.80382 0.06539 0.06539 0.06539 + ||g|| = 0.000764647 Max(G)= -0.000412067 Rot=5,0 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.001059019 Max(X)(6,4) = -0.000447813 + --- SFit(Active Orbitals) + +MACRO-ITERATION 5: + --- Inactive Energy E0 = -13.61009983 Eh +CI-ITERATION 0: + -14.616497002 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -14.616497002 Eh DE= -0.000000114 + --- Energy gap subspaces: Ext-Act = 0.019 Act-Int = 4.434 + N(occ)= 1.80373 0.06542 0.06542 0.06542 + ||g|| = 0.000248514 Max(G)= -0.000176206 Rot=34,0 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.000276300 Max(X)(8,2) = 0.000144845 + --- SFit(Active Orbitals) + +MACRO-ITERATION 6: + --- Inactive Energy E0 = -13.61009524 Eh +CI-ITERATION 0: + -14.616497008 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -14.616497008 Eh DE= -0.000000007 + --- Energy gap subspaces: Ext-Act = 0.019 Act-Int = 4.434 + N(occ)= 1.80375 0.06542 0.06542 0.06542 + ||g|| = 0.000016063 Max(G)= 0.000011695 Rot=14,1 + ---- THE CAS-SCF ENERGY HAS CONVERGED ---- + --- FINALIZING ORBITALS --- + ---- DOING ONE FINAL ITERATION FOR PRINTING ---- + --- Forming Natural Orbitals + --- Canonicalize Internal Space + --- Canonicalize External Space + +MACRO-ITERATION 7: + --- Inactive Energy E0 = -13.61009524 Eh + --- All densities will be recomputed +CI-ITERATION 0: + -14.616497008 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -14.616497008 Eh DE= -0.000000000 + --- Energy gap subspaces: Ext-Act = 0.015 Act-Int = 4.434 + N(occ)= 1.80375 0.06542 0.06542 0.06542 + ||g|| = 0.000016063 Max(G)= 0.000011575 Rot=14,1 +-------------- +CASSCF RESULTS +-------------- + +Final CASSCF energy : -14.616497008 Eh -397.7351 eV + +---------------- +ORBITAL ENERGIES +---------------- + + NO OCC E(Eh) E(eV) + 0 2.0000 -4.711845 -128.2158 + 1 1.8038 -0.277797 -7.5592 + 2 0.0654 0.112653 3.0655 + 3 0.0654 0.112653 3.0655 + 4 0.0654 0.112653 3.0655 + 5 0.0000 0.127743 3.4761 + 6 0.0000 0.150920 4.1067 + 7 0.0000 0.150920 4.1067 + 8 0.0000 0.150920 4.1067 + 9 0.0000 0.274858 7.4793 + 10 0.0000 0.274858 7.4793 + 11 0.0000 0.274858 7.4793 + 12 0.0000 0.274858 7.4793 + 13 0.0000 0.274858 7.4793 + 14 0.0000 0.681115 18.5341 + 15 0.0000 0.767036 20.8721 + 16 0.0000 0.767036 20.8721 + 17 0.0000 0.767036 20.8721 + 18 0.0000 1.118724 30.4420 + 19 0.0000 1.118724 30.4420 + 20 0.0000 1.118724 30.4420 + 21 0.0000 1.118724 30.4420 + 22 0.0000 1.118724 30.4420 + 23 0.0000 1.176080 32.0028 + 24 0.0000 1.176080 32.0028 + 25 0.0000 1.176080 32.0028 + 26 0.0000 1.176080 32.0028 + 27 0.0000 1.176080 32.0028 + 28 0.0000 1.176080 32.0028 + 29 0.0000 1.176080 32.0028 + 30 0.0000 3.007595 81.8408 + 31 0.0000 10.933785 297.5234 + 32 0.0000 10.933785 297.5234 + 33 0.0000 10.933785 297.5234 + 34 0.0000 11.951752 325.2237 + 35 0.0000 65.244448 1775.3917 + + +--------------------------------------------- +CAS-SCF STATES FOR BLOCK 1 MULT= 1 NROOTS= 1 +--------------------------------------------- + +ROOT 0: E= -14.6164970082 Eh + 0.90188 [ 0]: 2000 + 0.03271 [ 9]: 0002 + 0.03271 [ 7]: 0020 + 0.03271 [ 4]: 0200 + + +-------------- +DENSITY MATRIX +-------------- + + 0 1 2 3 + 0 1.803752 0.000000 0.000000 0.000000 + 1 0.000000 0.065416 0.000000 0.000000 + 2 0.000000 0.000000 0.065416 0.000000 + 3 0.000000 0.000000 0.000000 0.065416 +Trace of the electron density: 2.000000 + +----------------- +ENERGY COMPONENTS +----------------- + +One electron energy : -19.082312356 Eh -519.2561 eV +Two electron energy : 4.465815348 Eh 121.5210 eV +Nuclear repulsion energy : 0.000000000 Eh 0.0000 eV + ---------------- + -14.616497008 + +Kinetic energy : 14.616237926 Eh 397.7281 eV +Potential energy : -29.232734934 Eh -795.4632 eV +Virial ratio : -2.000017726 + ---------------- + -14.616497008 + +Core energy : -13.610095236 Eh -370.3495 eV + + +---------------------------- +LOEWDIN ORBITAL-COMPOSITIONS +---------------------------- + + 0 1 2 3 4 5 + -4.71185 -0.27780 0.11265 0.11265 0.11265 0.12774 + 2.00000 1.80375 0.06542 0.06542 0.06542 0.00000 + -------- -------- -------- -------- -------- -------- + 0 Be s 100.0 100.0 0.0 0.0 0.0 100.0 + 0 Be pz 0.0 0.0 0.3 4.8 94.9 0.0 + 0 Be px 0.0 0.0 99.7 0.0 0.2 0.0 + 0 Be py 0.0 0.0 0.0 95.2 4.8 0.0 + + 6 7 8 9 10 11 + 0.15092 0.15092 0.15092 0.27486 0.27486 0.27486 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 Be pz 97.6 0.2 2.3 0.0 0.0 0.0 + 0 Be px 2.3 0.0 97.7 0.0 0.0 0.0 + 0 Be py 0.1 99.8 0.0 0.0 0.0 0.0 + 0 Be dxz 0.0 0.0 0.0 48.8 5.3 45.9 + 0 Be dyz 0.0 0.0 0.0 33.5 54.6 11.9 + 0 Be dxy 0.0 0.0 0.0 17.8 40.1 42.1 + + 12 13 14 15 16 17 + 0.27486 0.27486 0.68111 0.76704 0.76704 0.76704 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 Be s 0.0 0.0 100.0 0.0 0.0 0.0 + 0 Be pz 0.0 0.0 0.0 74.6 22.8 2.6 + 0 Be px 0.0 0.0 0.0 7.7 3.3 89.0 + 0 Be py 0.0 0.0 0.0 17.8 73.9 8.3 + 0 Be dz2 72.4 27.6 0.0 0.0 0.0 0.0 + 0 Be dx2y2 27.6 72.4 0.0 0.0 0.0 0.0 + + 18 19 20 21 22 23 + 1.11872 1.11872 1.11872 1.11872 1.11872 1.17608 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 Be dz2 0.0 0.0 0.0 71.3 28.7 0.0 + 0 Be dxz 41.9 49.7 8.4 0.0 0.0 0.0 + 0 Be dyz 57.9 33.1 9.0 0.0 0.0 0.0 + 0 Be dx2y2 0.0 0.0 0.0 28.7 71.3 0.0 + 0 Be dxy 0.2 17.2 82.6 0.0 0.0 0.0 + 0 Be f+1 0.0 0.0 0.0 0.0 0.0 1.2 + 0 Be f-1 0.0 0.0 0.0 0.0 0.0 0.1 + 0 Be f+2 0.0 0.0 0.0 0.0 0.0 0.1 + 0 Be f-2 0.0 0.0 0.0 0.0 0.0 98.0 + 0 Be f+3 0.0 0.0 0.0 0.0 0.0 0.5 + + 24 25 26 27 28 29 + 1.17608 1.17608 1.17608 1.17608 1.17608 1.17608 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 Be f0 0.0 1.1 0.0 6.9 51.5 40.5 + 0 Be f+1 0.1 55.4 11.5 31.3 0.4 0.2 + 0 Be f-1 20.1 9.8 36.7 0.6 11.3 21.5 + 0 Be f+2 68.2 6.7 24.7 0.0 0.2 0.0 + 0 Be f-2 0.0 2.0 0.0 0.0 0.0 0.0 + 0 Be f+3 0.1 23.7 6.1 60.1 9.2 0.3 + 0 Be f-3 11.5 1.4 20.9 1.1 27.4 37.5 + + 30 31 32 33 34 35 + 3.00760 10.93379 10.93379 10.93379 11.95175 65.24445 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 Be s 100.0 0.0 0.0 0.0 100.0 100.0 + 0 Be pz 0.0 99.7 0.0 0.2 0.0 0.0 + 0 Be px 0.0 0.2 23.9 75.9 0.0 0.0 + 0 Be py 0.0 0.0 76.1 23.9 0.0 0.0 + + +---------------------------- +LOEWDIN REDUCED ACTIVE MOs +---------------------------- + + 0 1 2 3 4 5 + -4.71185 -0.27780 0.11265 0.11265 0.11265 0.12774 + 2.00000 1.80375 0.06542 0.06542 0.06542 0.00000 + -------- -------- -------- -------- -------- -------- + 0 Be s 100.0 100.0 0.0 0.0 0.0 100.0 + 0 Be pz 0.0 0.0 0.3 4.8 94.9 0.0 + 0 Be px 0.0 0.0 99.7 0.0 0.2 0.0 + 0 Be py 0.0 0.0 0.0 95.2 4.8 0.0 + +------------------------------------------------------------------------------ + ORCA POPULATION ANALYSIS +------------------------------------------------------------------------------ +Input electron density ... casscf_beryllium_atom_nosym.scfp +BaseName (.gbw .S,...) ... casscf_beryllium_atom_nosym + + ******************************** + * MULLIKEN POPULATION ANALYSIS * + ******************************** + +----------------------- +MULLIKEN ATOMIC CHARGES +----------------------- + 0 Be: 0.000000 +Sum of atomic charges: 0.0000000 + +-------------------------------- +MULLIKEN REDUCED ORBITAL CHARGES +-------------------------------- + 0 Bes : 3.803752 s : 3.803752 + pz : 0.065416 p : 0.196248 + px : 0.065416 + py : 0.065416 + dz2 : 0.000000 d : 0.000000 + dxz : 0.000000 + dyz : 0.000000 + dx2y2 : 0.000000 + dxy : 0.000000 + f0 : 0.000000 f : 0.000000 + f+1 : 0.000000 + f-1 : 0.000000 + f+2 : 0.000000 + f-2 : 0.000000 + f+3 : 0.000000 + f-3 : 0.000000 + + + ******************************* + * LOEWDIN POPULATION ANALYSIS * + ******************************* + +---------------------- +LOEWDIN ATOMIC CHARGES +---------------------- + 0 Be: 0.000000 + +------------------------------- +LOEWDIN REDUCED ORBITAL CHARGES +------------------------------- + 0 Bes : 3.803752 s : 3.803752 + pz : 0.065416 p : 0.196248 + px : 0.065416 + py : 0.065416 + dz2 : 0.000000 d : 0.000000 + dxz : 0.000000 + dyz : 0.000000 + dx2y2 : 0.000000 + dxy : 0.000000 + f0 : 0.000000 f : 0.000000 + f+1 : 0.000000 + f-1 : 0.000000 + f+2 : 0.000000 + f-2 : 0.000000 + f+3 : 0.000000 + f-3 : 0.000000 + + + ***************************** + * MAYER POPULATION ANALYSIS * + ***************************** + + NA - Mulliken gross atomic population + ZA - Total nuclear charge + QA - Mulliken gross atomic charge + VA - Mayer's total valence + BVA - Mayer's bonded valence + FA - Mayer's free valence + + ATOM NA ZA QA VA BVA FA + 0 Be 4.0000 4.0000 0.0000 0.7336 0.0000 0.7336 + + + +Transition Dipole Moments (a.u.) with input orbitals: +MO 0: + MO 2: 0.093188947 ( 0.093071013, 0.000032207, -0.004686712) + MO 3: 0.093188947 ( 0.000997301, 0.090916525, 0.020429651) + MO 4: 0.093188947 ( -0.004579486, 0.020453954, -0.090801123) +MO 1: + MO 2: 1.461408146 ( -1.459558687, -0.000505071, 0.073497971) + MO 3: 1.461408146 ( -0.015639871, -1.425771563, -0.320381978) + MO 4: 1.461408146 ( 0.071816442, -0.320763093, 1.423961799) +MO 2: +MO 3: +MO 4: + newgto Be + 0 15 + 1 29646.704407000001 0.000038108224 + 2 4428.761435400000 0.000297340321 + 3 1005.470133200000 0.001564016408 + 4 284.153395780000 0.006560712877 + 5 92.504356461000 0.023217340382 + 6 33.311016058000 0.069760422481 + 7 12.911553314000 0.170883257267 + 8 5.266549736100 0.318204229410 + 9 22.995386380000 -0.000026605257 + 10 6.623635417600 -0.000260226477 + 11 2.228959500300 0.379026890551 + 12 0.953024334500 0.186086635305 + 13 0.246516024400 0.006073816978 + 14 0.101538953100 -0.011158857101 + 15 0.041551374600 -0.001939619455 + 0 15 + 1 29646.704407000001 0.000006656465 + 2 4428.761435400000 0.000051937223 + 3 1005.470133200000 0.000273190897 + 4 284.153395780000 0.001145977130 + 5 92.504356461000 0.004055434462 + 6 33.311016058000 0.012185238136 + 7 12.911553314000 0.029848632063 + 8 5.266549736100 0.055581577250 + 9 22.995386380000 0.001088706138 + 10 6.623635417600 0.010648653488 + 11 2.228959500300 0.118828786568 + 12 0.953024334500 0.107283329848 + 13 0.246516024400 -0.284089779426 + 14 0.101538953100 -0.628004193294 + 15 0.041551374600 -0.214441958613 + 1 7 + 1 14.099789445000 0.004692441536 + 2 3.180318848200 0.029430526501 + 3 0.904892205000 0.119327406732 + 4 0.304115855100 0.359106958297 + 5 0.113026066600 0.606477568468 + 6 0.042831733700 0.037784957345 + 7 6.400000000000 -0.004717453605 + end + +------------------------------------------------------------- + Forming the transition density ... done in 0.000513 sec +------------------------------------------------------------- + + + +========================================== +CASSCF UV, CD spectra and dipole moments +========================================== +------------------- +ABSORPTION SPECTRUM +------------------- + +Center of mass = ( 0.0000, 0.0000, 0.0000) +Nuclear contribution to the dipole moment = 0.000000, 0.000000, 0.000000 au + +Calculating the dipole integrals ... done +Transforming integrals ... done +Calculating the Linear Momentum integrals ... done +Transforming integrals ... done +Calculating the Angular Momentum integrals ... done +Transforming integrals ... done + +Ground state mult: 1 +Ground state block: 0 +Ground state root: 0 + + +------------------------------------------------------------------------------ + DIPOLE MOMENTS +------------------------------------------------------------------------------ + Root Block TX TY TZ |T| + (Debye) (Debye) (Debye) (Debye) +------------------------------------------------------------------------------ + 0 0 0.00000 -0.00000 -0.00000 0.00000 + +-------------- +CASSCF TIMINGS +-------------- + +Total time ... 0.7 sec +Sum of individual times ... 0.4 sec ( 65.2%) + +Calculation of AO operators + F(Core) operator ... 0.1 sec ( 9.8%) + G(Act) operator ... 0.1 sec ( 9.7%) + J(AO) operators ... 0.0 sec ( 0.0%) +Calculation of MO transformed quantities + J(MO) operators ... 0.2 sec ( 32.6%) + (pq|rs) integrals ... 0.0 sec ( 0.0%) + AO->MO one electron integrals ... 0.0 sec ( 1.2%) +Configuration interaction steps + CI-setup phase ... 0.0 sec ( 3.8%) + CI-solution phase ... 0.0 sec ( 4.9%) + Generation of densities ... 0.0 sec ( 0.1%) +Orbital improvement steps + Orbital gradient ... 0.0 sec ( 0.1%) + O(1) converger ... 0.0 sec ( 2.6%) +Properties ... 0.0 sec ( 0.2%) + SOC integral calculation ... 0.0 sec ( 0.0%) + SSC RMEs (incl. integrals) ... 0.0 sec ( 0.0%) + SOC RMEs ... 0.0 sec ( 0.0%) + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -14.616497008249 +------------------------- -------------------- + + + *************************************** + * ORCA property calculations * + *************************************** + + --------------------- + Active property flags + --------------------- + (+) Dipole Moment + + +------------------------------------------------------------------------------ + ORCA ELECTRIC PROPERTIES CALCULATION +------------------------------------------------------------------------------ + +Dipole Moment Calculation ... on +Quadrupole Moment Calculation ... off +Polarizability Calculation ... off +GBWName ... casscf_beryllium_atom_nosym.gbw +Electron density file ... casscf_beryllium_atom_nosym.scfp +The origin for moment calculation is the CENTER OF MASS = ( 0.000000, 0.000000 0.000000) + +------------- +DIPOLE MOMENT +------------- + X Y Z +Electronic contribution: 0.00000 -0.00000 -0.00000 +Nuclear contribution : 0.00000 0.00000 0.00000 + ----------------------------------------- +Total Dipole Moment : 0.00000 -0.00000 -0.00000 + ----------------------------------------- +Magnitude (a.u.) : 0.00000 +Magnitude (Debye) : 0.00000 + + + +-------------------- +Rotational spectrum +-------------------- + +Rotational constants in cm-1: 0.000000 0.000000 0.000000 +Rotational constants in MHz : 0.000000 0.000000 0.000000 + + Dipole components along the rotational axes: +x,y,z [a.u.] : 0.000000 -0.000000 -0.000000 +x,y,z [Debye]: 0.000000 -0.000000 -0.000000 + + + +Timings for individual modules: + +Sum of individual times ... 3.674 sec (= 0.061 min) +GTO integral calculation ... 0.287 sec (= 0.005 min) 7.8 % +SCF iterations ... 0.273 sec (= 0.005 min) 7.4 % +CASSCF iterations ... 3.115 sec (= 0.052 min) 84.8 % + ****ORCA TERMINATED NORMALLY**** +TOTAL RUN TIME: 0 days 0 hours 0 minutes 4 seconds 54 msec diff --git a/ORCA/ORCA4.2/casscf_beryllium_atom_sym.in b/ORCA/ORCA4.2/casscf_beryllium_atom_sym.in new file mode 100644 index 0000000..74ad8e9 --- /dev/null +++ b/ORCA/ORCA4.2/casscf_beryllium_atom_sym.in @@ -0,0 +1,10 @@ +! def2-qzvpp verytightscf noautostart usesym + +%casscf + nel 2 + norb 4 + end + +* xyz 0 1 +Be 0 0 0 +* diff --git a/ORCA/ORCA4.2/casscf_beryllium_atom_sym.out b/ORCA/ORCA4.2/casscf_beryllium_atom_sym.out new file mode 100644 index 0000000..dec6867 --- /dev/null +++ b/ORCA/ORCA4.2/casscf_beryllium_atom_sym.out @@ -0,0 +1,1004 @@ + + ***************** + * O R C A * + ***************** + + --- An Ab Initio, DFT and Semiempirical electronic structure package --- + + ####################################################### + # -***- # + # Department of theory and spectroscopy # + # Directorship: Frank Neese # + # Max Planck Institute fuer Kohlenforschung # + # Kaiser Wilhelm Platz 1 # + # D-45470 Muelheim/Ruhr # + # Germany # + # # + # All rights reserved # + # -***- # + ####################################################### + + + Program Version 4.2.1 - RELEASE - + + + With contributions from (in alphabetic order): + Daniel Aravena : Magnetic Suceptibility + Michael Atanasov : Ab Initio Ligand Field Theory (pilot matlab implementation) + Alexander A. Auer : GIAO ZORA, VPT2 + Ute Becker : Parallelization + Giovanni Bistoni : ED, misc. LED, open-shell LED, HFLD + Martin Brehm : Molecular dynamics + Dmytro Bykov : SCF Hessian + Vijay G. Chilkuri : MRCI spin determinant printing, contributions to CSF-ICE + Dipayan Datta : RHF DLPNO-CCSD density + Achintya Kumar Dutta : EOM-CC, STEOM-CC + Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI + Miquel Garcia : C-PCM Hessian, Gaussian charge scheme + Yang Guo : DLPNO-NEVPT2, CIM, IAO-localization + Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods + Benjamin Helmich-Paris : CASSCF linear response (MC-RPA) + Lee Huntington : MR-EOM, pCC + Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3, EOM + Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density + Simone Kossmann : Meta GGA functionals, TD-DFT gradient, OOMP2, MP2 Hessian + Martin Krupicka : AUTO-CI + Lucas Lang : DCDCAS + Dagmar Lenk : GEPOL surface, SMD + Dimitrios Liakos : Extrapolation schemes; Compound Job, initial MDCI parallelization + Dimitrios Manganas : Further ROCIS development; embedding schemes + Dimitrios Pantazis : SARC Basis sets + Taras Petrenko : DFT Hessian,TD-DFT gradient, ASA, ECA, R-Raman, ABS, FL, XAS/XES, NRVS + Peter Pinski : DLPNO-MP2, DLPNO-MP2 Gradient + Christoph Reimann : Effective Core Potentials + Marius Retegan : Local ZFS, SOC + Christoph Riplinger : Optimizer, TS searches, QM/MM, DLPNO-CCSD(T), (RO)-DLPNO pert. Triples + Tobias Risthaus : Range-separated hybrids, TD-DFT gradient, RPA, STAB + Michael Roemelt : Original ROCIS implementation + Masaaki Saitow : Open-shell DLPNO-CCSD energy and density + Barbara Sandhoefer : DKH picture change effects + Avijit Sen : IP-ROCIS + Kantharuban Sivalingam : CASSCF convergence, NEVPT2, FIC-MRCI + Bernardo de Souza : ESD, SOC TD-DFT + Georgi Stoychev : AutoAux, RI-MP2 NMR + Willem Van den Heuvel : Paramagnetic NMR + Boris Wezisla : Elementary symmetry handling + Frank Wennmohs : Technical directorship + + + We gratefully acknowledge several colleagues who have allowed us to + interface, adapt or use parts of their codes: + Stefan Grimme, W. Hujo, H. Kruse, : VdW corrections, initial TS optimization, + C. Bannwarth DFT functionals, gCP, sTDA/sTD-DF + Ed Valeev, F. Pavosevic, A. Kumar : LibInt (2-el integral package), F12 methods + Garnet Chan, S. Sharma, J. Yang, R. Olivares : DMRG + Ulf Ekstrom : XCFun DFT Library + Mihaly Kallay : mrcc (arbitrary order and MRCC methods) + Andreas Klamt, Michael Diedenhofen : otool_cosmo (COSMO solvation model) + Jiri Pittner, Ondrej Demel : Mk-CCSD + Frank Weinhold : gennbo (NPA and NBO analysis) + Christopher J. Cramer and Donald G. Truhlar : smd solvation model + Lars Goerigk : TD-DFT with DH, B97 family of functionals + V. Asgeirsson, H. Jonsson : NEB implementation + FAccTs GmbH : IRC, NEB, NEB-TS, Multilevel, MM, QM/MM, CI optimization + S Lehtola, MJT Oliveira, MAL Marques : LibXC Library + + + Your calculation uses the libint2 library for the computation of 2-el integrals + For citations please refer to: http://libint.valeyev.net + + Your ORCA version has been built with support for libXC version: 4.2.3 + For citations please refer to: https://tddft.org/programs/libxc/ + + This ORCA versions uses: + CBLAS interface : Fast vector & matrix operations + LAPACKE interface : Fast linear algebra routines + SCALAPACK package : Parallel linear algebra routines + + +----- Orbital basis set information ----- +Your calculation utilizes the basis: def2-QZVPP + F. Weigend and R. Ahlrichs, Phys. Chem. Chem. Phys. 7, 3297 (2005). + +================================================================================ + WARNINGS + Please study these warnings very carefully! +================================================================================ + + +INFO : the flag for use of LIBINT has been found! + +================================================================================ + INPUT FILE +================================================================================ +NAME = casscf_beryllium_atom_sym.in +| 1> ! def2-qzvpp verytightscf noautostart usesym +| 2> +| 3> %casscf +| 4> nel 2 +| 5> norb 4 +| 6> end +| 7> +| 8> * xyz 0 1 +| 9> Be 0 0 0 +| 10> * +| 11> +| 12> ****END OF INPUT**** +================================================================================ + +------------------------------------------------------------------------------ + SYMMETRY HANDLING SETUP +------------------------------------------------------------------------------ + +------------------ +SYMMETRY DETECTION +------------------ +Preparing Data ... done +Detection Threshold: SymThresh ... 1.0000e-04 + +Point Group will now be determined: +Moving molecule to center of mass ... done + +POINT GROUP ... Kh + +The coordinates will now be cleaned: +Structure cleanup requested ... yes +Selected point group ... Kh +Cleaning Tolerance SymThresh ... 1.0000e-04 + +Cleaning coordinates ... done + +----------------------------------------------- +SYMMETRY-PERFECTED CARTESIAN COORDINATES (A.U.) +----------------------------------------------- +Warning (ORCA_SYM): Coordinates were not cleaned so far! + +------------------ +SYMMETRY REDUCTION +------------------ +ORCA supports only abelian point groups. +It is now checked, if the determined point group is supported: +Point Group ( Kh ) is ... NOT supported +Reducing to abelian subgroup ... D2h + +(Re)building abelian point group: +Creating Character Table ... done +Making direct product table ... done +Constructing symmetry operations ... done +Creating atom transfer table ... done +Creating asymmetric unit ... done + +---------------------- +ASYMMETRIC UNIT IN D2h +---------------------- + # AT MASS COORDS (A.U.) BAS + 0 Be 9.0120 0.00000000 0.00000000 0.00000000 0 + +---------------------- +SYMMETRY ADAPTED BASIS +---------------------- +The coefficients for the symmetry adapted linear combinations (SALCS) +of basis functions will now be computed: +Number of basis functions ... 36 +Preparing memory ... done +Constructing Gamma(red) ... done +Reducing Gamma(red) ... done +Constructing SALCs ... done +Checking SALC integrity ... nothing suspicious +Normalizing SALCs ... done + +Storing the symmetry object: +Symmetry file ... casscf_beryllium_atom_sym.sym.tmp +Writing symmetry information ... done + + **************************** + * Single Point Calculation * + **************************** + +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + Be 0.000000 0.000000 0.000000 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 Be 4.0000 0 9.012 0.000000 0.000000 0.000000 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + Be 0 0 0 0.000000000000 0.00000000 0.00000000 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + Be 0 0 0 0.000000000000 0.00000000 0.00000000 + +--------------------- +BASIS SET INFORMATION +--------------------- +There are 1 groups of distinct atoms + + Group 1 Type Be : 15s7p2d1f contracted to 7s4p2d1f pattern {8211111/4111/11/1} + +Atom 0Be basis set group => 1 +------------------------------------------------------------------------------ + ORCA GTO INTEGRAL CALCULATION +------------------------------------------------------------------------------ + + BASIS SET STATISTICS AND STARTUP INFO + + # of primitive gaussian shells ... 25 + # of primitive gaussian functions ... 53 + # of contracted shells ... 14 + # of contracted basis functions ... 36 + Highest angular momentum ... 3 + Maximum contraction depth ... 8 + Integral package used ... LIBINT + Integral threshhold Thresh ... 1.000e-12 + Primitive cut-off TCut ... 1.000e-14 + + +------------------------------ INTEGRAL EVALUATION ---------------------------- + + + * One electron integrals + Pre-screening matrix ... done + Shell pair data ... done ( 0.000 sec) + +------------------------------------------------------------------------------- + ORCA SCF +------------------------------------------------------------------------------- + +------------ +SCF SETTINGS +------------ +Hamiltonian: + Ab initio Hamiltonian Method .... Hartree-Fock(GTOs) + + +General Settings: + Integral files IntName .... casscf_beryllium_atom_sym + Hartree-Fock type HFTyp .... CASSCF + Total Charge Charge .... 0 + Multiplicity Mult .... 1 + Number of Electrons NEL .... 4 + Basis Dimension Dim .... 36 + Nuclear Repulsion ENuc .... 0.0000000000 Eh + + Symmetry handling UseSym .... ON + Point group .... D2h + Used point group .... D2h + Number of irreps .... 8 + Irrep Ag has 11 symmetry adapted basis functions (ofs= 0) + Irrep B1g has 2 symmetry adapted basis functions (ofs= 11) + Irrep B2g has 2 symmetry adapted basis functions (ofs= 13) + Irrep B3g has 2 symmetry adapted basis functions (ofs= 15) + Irrep Au has 1 symmetry adapted basis functions (ofs= 17) + Irrep B1u has 6 symmetry adapted basis functions (ofs= 18) + Irrep B2u has 6 symmetry adapted basis functions (ofs= 24) + Irrep B3u has 6 symmetry adapted basis functions (ofs= 30) + + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 6.741e-03 +Time for diagonalization ... 0.000 sec +Threshold for overlap eigenvalues ... 1.000e-08 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.000 sec +Producing symmetrization matrix ... done ( 0.000 sec) +Total time needed ... 0.001 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.340 +Radial Grid Type RadialGrid ... Gauss-Chebyshev +Angular Grid (max. acc.) AngularGrid ... Lebedev-110 +Angular grid pruning method GridPruning ... 3 (G Style) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-12 +Integration weight cutoff WCut ... 1.0000e-14 +Grids for H and He will be reduced by one unit + +# of grid points (after initial pruning) ... 1678 ( 0.0 sec) +# of grid points (after weights+screening) ... 1678 ( 0.0 sec) +Grid point division into batches done ... 0.0 sec +Reduced shell lists constructed in 0.0 sec + +Total number of grid points ... 1678 +Total number of batches ... 27 +Average number of points per batch ... 62 +Average number of grid points per atom ... 1678 +Average number of shells per batch ... 11.54 (82.40%) +Average number of basis functions per batch ... 31.75 (88.19%) +Average number of large shells per batch ... 11.21 (97.21%) +Average number of large basis fcns per batch ... 31.43 (98.99%) +Maximum spatial batch extension ... 21.83, 39.91, 39.91 au +Average spatial batch extension ... 10.55, 12.37, 14.01 au + +Time for grid setup = 0.005 sec + +------------------------------ +INITIAL GUESS: MODEL POTENTIAL +------------------------------ +Loading Hartree-Fock densities ... done +Calculating cut-offs ... done +Setting up the integral package ... done +Initializing the effective Hamiltonian ... done +Starting the Coulomb interaction ... done ( 0.0 sec) +Reading the grid ... done +Mapping shells ... done +Starting the XC term evaluation ... done ( 0.0 sec) +done ( 0.0 sec) +Diagonalizing the Hamiltonian ... done ( 0.0 sec) +Back transforming the eigenvectors ... done ( 0.0 sec) +Now organizing SCF variables ... done +The symmetry of the initial guess is 1-Ag +Irrep occupations for operator 0 + Ag - 2 + B1g - 0 + B2g - 0 + B3g - 0 + Au - 0 + B1u - 1 + B2u - 1 + B3u - 1 + ------------------ + INITIAL GUESS DONE ( 0.1 sec) + ------------------ + + + ... the calculation is a CASSCF calculation -I'm leaving here GOOD LUCK!!! + +------------------------------------------------------------------------------- + ORCA-CASSCF +------------------------------------------------------------------------------- + +Symmetry handling UseSym ... ON +Point group ... D2h +Used point group ... D2h +Number of irreps ... 8 + Irrep Ag has 11 SALCs (ofs= 0) #(closed)= 1 #(active)= 1 + Irrep B1g has 2 SALCs (ofs= 11) #(closed)= 0 #(active)= 0 + Irrep B2g has 2 SALCs (ofs= 13) #(closed)= 0 #(active)= 0 + Irrep B3g has 2 SALCs (ofs= 15) #(closed)= 0 #(active)= 0 + Irrep Au has 1 SALCs (ofs= 17) #(closed)= 0 #(active)= 0 + Irrep B1u has 6 SALCs (ofs= 18) #(closed)= 0 #(active)= 1 + Irrep B2u has 6 SALCs (ofs= 24) #(closed)= 0 #(active)= 1 + Irrep B3u has 6 SALCs (ofs= 30) #(closed)= 0 #(active)= 1 + Symmetries of active orbitals: + MO = 1 IRREP= 0 (Ag) + MO = 2 IRREP= 7 (B3u) + MO = 3 IRREP= 6 (B2u) + MO = 4 IRREP= 5 (B1u) + +Setting up the integral package ... done +Building the CAS space ... done (4 configurations for Mult=1 Irrep=0) + +SYSTEM-SPECIFIC SETTINGS: +Number of active electrons ... 2 +Number of active orbitals ... 4 +Total number of electrons ... 4 +Total number of orbitals ... 36 + +Determined orbital ranges: + Internal 0 - 0 ( 1 orbitals) + Active 1 - 4 ( 4 orbitals) + External 5 - 35 ( 31 orbitals) +Number of rotation parameters ... 34 + +CI-STEP: +CI strategy ... General CI +Number of symmetry/multplity blocks ... 1 +BLOCK 1 WEIGHT= 1.0000 + Multiplicity ... 1 + Irrep ... 0 (Ag) + #(Configurations) ... 4 + #(CSFs) ... 4 + #(Roots) ... 1 + ROOT=0 WEIGHT= 1.000000 + + PrintLevel ... 1 + N(GuessMat) ... 512 + MaxDim(CI) ... 10 + MaxIter(CI) ... 64 + Energy Tolerance CI ... 1.00e-09 + Residual Tolerance CI ... 1.00e-09 + Shift(CI) ... 1.00e-04 + +INTEGRAL-TRANSFORMATION-STEP: + Algorithm ... EXACT + +ORBITAL-IMPROVEMENT-STEP: + Algorithm ... SuperCI(PT) + Default Parametrization ... CAYLEY + Act-Act rotations ... depends on algorithm used + + Note: SuperCI(PT) will ignore FreezeIE, FreezeAct and FreezeGrad. In general Default settings are encouraged. + In conjunction with ShiftUp, ShiftDn or GradScaling the performance of SuperCI(PT) is less optimal. + + MaxRot ... 2.00e-01 + Max. no of vectors (DIIS) ... 15 + DThresh (cut-off) metric ... 1.00e-06 + Switch step at gradient ... 3.00e-02 + Switch step at iteration ... 50 + Switch step to ... SuperCI(PT) + +SCF-SETTINGS: + Incremental ... on + RIJCOSX approximation ... off + RI-JK approximation ... off + AO integral handling ... DIRECT + Integral Neglect Thresh ... 1.00e-12 + Primitive cutoff TCut ... 1.00e-14 + Energy convergence tolerance ... 1.00e-08 + Orbital gradient convergence ... 1.00e-05 + Max. number of iterations ... 75 + + +FINAL ORBITALS: + Active Orbitals ... natural + Internal Orbitals ... canonical + External Orbitals ... canonical + +------------------ +CAS-SCF ITERATIONS +------------------ + + +MACRO-ITERATION 1: + --- Inactive Energy E0 = -13.60390391 Eh +CI-ITERATION 0: + -14.604424771 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE + + <<<<<<<<<<<<<<<<<>>>>>>>>>>>>>>>>> + +BLOCK 1 MULT= 1 NROOTS= 1 IRREP=Ag +ROOT 0: E= -14.6044247712 Eh + 0.90756 [ 0]: 2000 + 0.03081 [ 1]: 0200 + 0.03081 [ 3]: 0002 + 0.03081 [ 2]: 0020 + + <<<<<<<<<<<<<<<<<>>>>>>>>>>>>>>>>> + + E(CAS)= -14.604424771 Eh DE= 0.000000000 + --- Energy gap subspaces: Ext-Act = 0.065 Act-Int = 4.462 + N(occ)= 1.81512 0.06163 0.06163 0.06163 + ||g|| = 0.512945368 Max(G)= 0.348355028 Rot=30,0 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.342427500 Max(X)(6,3) = 0.195627099 + --- SFit(Active Orbitals) + +MACRO-ITERATION 2: + --- Inactive Energy E0 = -13.61070861 Eh +CI-ITERATION 0: + -14.615891588 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -14.615891588 Eh DE= -0.011466817 + --- Energy gap subspaces: Ext-Act = 0.035 Act-Int = 4.444 + N(occ)= 1.80034 0.06655 0.06655 0.06655 + ||g|| = 0.046434164 Max(G)= 0.024705010 Rot=30,0 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.077240157 Max(X)(8,2) = -0.043853727 + --- SFit(Active Orbitals) + +MACRO-ITERATION 3: + --- Inactive Energy E0 = -13.61017255 Eh +CI-ITERATION 0: + -14.616467015 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -14.616467015 Eh DE= -0.000575427 + --- Energy gap subspaces: Ext-Act = 0.022 Act-Int = 4.437 + N(occ)= 1.80346 0.06551 0.06551 0.06551 + ||g|| = 0.010141554 Max(G)= 0.006481043 Rot=5,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.011058651 Max(X)(7,4) = -0.005760039 + --- SFit(Active Orbitals) + +MACRO-ITERATION 4: + --- Inactive Energy E0 = -13.61008825 Eh +CI-ITERATION 0: + -14.616496888 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -14.616496888 Eh DE= -0.000029873 + --- Energy gap subspaces: Ext-Act = 0.019 Act-Int = 4.434 + N(occ)= 1.80382 0.06539 0.06539 0.06539 + ||g|| = 0.000764647 Max(G)= 0.000412067 Rot=5,0 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.001059019 Max(X)(6,3) = 0.000448218 + --- SFit(Active Orbitals) + +MACRO-ITERATION 5: + --- Inactive Energy E0 = -13.61009983 Eh +CI-ITERATION 0: + -14.616497002 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -14.616497002 Eh DE= -0.000000114 + --- Energy gap subspaces: Ext-Act = 0.019 Act-Int = 4.434 + N(occ)= 1.80373 0.06542 0.06542 0.06542 + ||g|| = 0.000248514 Max(G)= 0.000176206 Rot=34,0 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.000276300 Max(X)(6,3) = -0.000144870 + --- SFit(Active Orbitals) + +MACRO-ITERATION 6: + --- Inactive Energy E0 = -13.61009524 Eh +CI-ITERATION 0: + -14.616497008 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -14.616497008 Eh DE= -0.000000007 + --- Energy gap subspaces: Ext-Act = 0.019 Act-Int = 4.434 + N(occ)= 1.80375 0.06542 0.06542 0.06542 + ||g|| = 0.000016063 Max(G)= 0.000011695 Rot=14,1 + ---- THE CAS-SCF ENERGY HAS CONVERGED ---- + --- FINALIZING ORBITALS --- + ---- DOING ONE FINAL ITERATION FOR PRINTING ---- + --- Forming Natural Orbitals + --- Canonicalize Internal Space + --- Canonicalize External Space + +MACRO-ITERATION 7: + --- Inactive Energy E0 = -13.61009524 Eh + --- All densities will be recomputed +CI-ITERATION 0: + -14.616497008 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -14.616497008 Eh DE= -0.000000000 + --- Energy gap subspaces: Ext-Act = 0.015 Act-Int = 4.434 + N(occ)= 1.80375 0.06542 0.06542 0.06542 + ||g|| = 0.000016053 Max(G)= -0.000011575 Rot=14,1 +-------------- +CASSCF RESULTS +-------------- + +Final CASSCF energy : -14.616497008 Eh -397.7351 eV + +---------------- +ORBITAL ENERGIES +---------------- + + NO OCC E(Eh) E(eV) Irrep + 0 2.0000 -4.711845 -128.2158 1-Ag + 1 1.8038 -0.277797 -7.5592 2-Ag + 2 0.0654 0.112653 3.0655 1-B3u + 3 0.0654 0.112653 3.0655 1-B2u + 4 0.0654 0.112653 3.0655 1-B1u + 5 0.0000 0.127743 3.4761 3-Ag + 6 0.0000 0.150920 4.1067 2-B2u + 7 0.0000 0.150920 4.1067 2-B1u + 8 0.0000 0.150920 4.1067 2-B3u + 9 0.0000 0.274858 7.4793 1-B3g + 10 0.0000 0.274858 7.4793 1-B2g + 11 0.0000 0.274858 7.4793 1-B1g + 12 0.0000 0.274858 7.4793 4-Ag + 13 0.0000 0.274858 7.4793 5-Ag + 14 0.0000 0.681115 18.5341 6-Ag + 15 0.0000 0.767036 20.8721 3-B2u + 16 0.0000 0.767036 20.8721 3-B1u + 17 0.0000 0.767036 20.8721 3-B3u + 18 0.0000 1.118724 30.4420 2-B2g + 19 0.0000 1.118724 30.4420 2-B3g + 20 0.0000 1.118724 30.4420 2-B1g + 21 0.0000 1.118724 30.4420 7-Ag + 22 0.0000 1.118724 30.4420 8-Ag + 23 0.0000 1.176080 32.0028 1-Au + 24 0.0000 1.176080 32.0028 4-B1u + 25 0.0000 1.176080 32.0028 4-B3u + 26 0.0000 1.176080 32.0028 4-B2u + 27 0.0000 1.176080 32.0028 5-B3u + 28 0.0000 1.176080 32.0028 5-B2u + 29 0.0000 1.176080 32.0028 5-B1u + 30 0.0000 3.007595 81.8408 9-Ag + 31 0.0000 10.933785 297.5234 6-B1u + 32 0.0000 10.933785 297.5234 6-B2u + 33 0.0000 10.933785 297.5234 6-B3u + 34 0.0000 11.951752 325.2237 10-Ag + 35 0.0000 65.244448 1775.3917 11-Ag + + +--------------------------------------------- +CAS-SCF STATES FOR BLOCK 1 MULT= 1 IRREP= Ag NROOTS= 1 +--------------------------------------------- + +ROOT 0: E= -14.6164970082 Eh + 0.90188 [ 0]: 2000 + 0.03271 [ 1]: 0200 + 0.03271 [ 2]: 0020 + 0.03271 [ 3]: 0002 + + +-------------- +DENSITY MATRIX +-------------- + + 0 1 2 3 + 0 1.803752 0.000000 0.000000 0.000000 + 1 0.000000 0.065416 0.000000 0.000000 + 2 0.000000 0.000000 0.065416 0.000000 + 3 0.000000 0.000000 0.000000 0.065416 +Trace of the electron density: 2.000000 + +----------------- +ENERGY COMPONENTS +----------------- + +One electron energy : -19.082312356 Eh -519.2561 eV +Two electron energy : 4.465815348 Eh 121.5210 eV +Nuclear repulsion energy : 0.000000000 Eh 0.0000 eV + ---------------- + -14.616497008 + +Kinetic energy : 14.616237926 Eh 397.7281 eV +Potential energy : -29.232734934 Eh -795.4632 eV +Virial ratio : -2.000017726 + ---------------- + -14.616497008 + +Core energy : -13.610095236 Eh -370.3495 eV + + +---------------------------- +LOEWDIN ORBITAL-COMPOSITIONS +---------------------------- + + 0 1 2 3 4 5 + -4.71185 -0.27780 0.11265 0.11265 0.11265 0.12774 + 2.00000 1.80375 0.06542 0.06542 0.06542 0.00000 + -------- -------- -------- -------- -------- -------- + 0 Be s 100.0 100.0 0.0 0.0 0.0 100.0 + 0 Be pz 0.0 0.0 0.0 0.0 100.0 0.0 + 0 Be px 0.0 0.0 100.0 0.0 0.0 0.0 + 0 Be py 0.0 0.0 0.0 100.0 0.0 0.0 + + 6 7 8 9 10 11 + 0.15092 0.15092 0.15092 0.27486 0.27486 0.27486 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 Be pz 0.0 100.0 0.0 0.0 0.0 0.0 + 0 Be px 0.0 0.0 100.0 0.0 0.0 0.0 + 0 Be py 100.0 0.0 0.0 0.0 0.0 0.0 + 0 Be dxz 0.0 0.0 0.0 0.0 100.0 0.0 + 0 Be dyz 0.0 0.0 0.0 100.0 0.0 0.0 + 0 Be dxy 0.0 0.0 0.0 0.0 0.0 100.0 + + 12 13 14 15 16 17 + 0.27486 0.27486 0.68111 0.76704 0.76704 0.76704 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 Be s 0.0 0.0 100.0 0.0 0.0 0.0 + 0 Be pz 0.0 0.0 0.0 0.0 100.0 0.0 + 0 Be px 0.0 0.0 0.0 0.0 0.0 100.0 + 0 Be py 0.0 0.0 0.0 100.0 0.0 0.0 + 0 Be dz2 2.3 97.7 0.0 0.0 0.0 0.0 + 0 Be dx2y2 97.7 2.3 0.0 0.0 0.0 0.0 + + 18 19 20 21 22 23 + 1.11872 1.11872 1.11872 1.11872 1.11872 1.17608 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 Be dz2 0.0 0.0 0.0 99.5 0.5 0.0 + 0 Be dxz 100.0 0.0 0.0 0.0 0.0 0.0 + 0 Be dyz 0.0 100.0 0.0 0.0 0.0 0.0 + 0 Be dx2y2 0.0 0.0 0.0 0.5 99.5 0.0 + 0 Be dxy 0.0 0.0 100.0 0.0 0.0 0.0 + 0 Be f-2 0.0 0.0 0.0 0.0 0.0 100.0 + + 24 25 26 27 28 29 + 1.17608 1.17608 1.17608 1.17608 1.17608 1.17608 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 Be f0 0.0 0.0 0.0 0.0 0.0 100.0 + 0 Be f+1 0.0 65.3 0.0 34.7 0.0 0.0 + 0 Be f-1 0.0 0.0 63.2 0.0 36.8 0.0 + 0 Be f+2 100.0 0.0 0.0 0.0 0.0 0.0 + 0 Be f+3 0.0 34.7 0.0 65.3 0.0 0.0 + 0 Be f-3 0.0 0.0 36.8 0.0 63.2 0.0 + + 30 31 32 33 34 35 + 3.00760 10.93379 10.93379 10.93379 11.95175 65.24445 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 Be s 100.0 0.0 0.0 0.0 100.0 100.0 + 0 Be pz 0.0 100.0 0.0 0.0 0.0 0.0 + 0 Be px 0.0 0.0 0.0 100.0 0.0 0.0 + 0 Be py 0.0 0.0 100.0 0.0 0.0 0.0 + + +---------------------------- +LOEWDIN REDUCED ACTIVE MOs +---------------------------- + + 0 1 2 3 4 5 + -4.71185 -0.27780 0.11265 0.11265 0.11265 0.12774 + 2.00000 1.80375 0.06542 0.06542 0.06542 0.00000 + -------- -------- -------- -------- -------- -------- + 0 Be s 100.0 100.0 0.0 0.0 0.0 100.0 + 0 Be pz 0.0 0.0 0.0 0.0 100.0 0.0 + 0 Be px 0.0 0.0 100.0 0.0 0.0 0.0 + 0 Be py 0.0 0.0 0.0 100.0 0.0 0.0 + +------------------------------------------------------------------------------ + ORCA POPULATION ANALYSIS +------------------------------------------------------------------------------ +Input electron density ... casscf_beryllium_atom_sym.scfp +BaseName (.gbw .S,...) ... casscf_beryllium_atom_sym + + ******************************** + * MULLIKEN POPULATION ANALYSIS * + ******************************** + +----------------------- +MULLIKEN ATOMIC CHARGES +----------------------- + 0 Be: 0.000000 +Sum of atomic charges: 0.0000000 + +-------------------------------- +MULLIKEN REDUCED ORBITAL CHARGES +-------------------------------- + 0 Bes : 3.803752 s : 3.803752 + pz : 0.065416 p : 0.196248 + px : 0.065416 + py : 0.065416 + dz2 : 0.000000 d : 0.000000 + dxz : 0.000000 + dyz : 0.000000 + dx2y2 : 0.000000 + dxy : 0.000000 + f0 : 0.000000 f : 0.000000 + f+1 : 0.000000 + f-1 : 0.000000 + f+2 : 0.000000 + f-2 : 0.000000 + f+3 : 0.000000 + f-3 : 0.000000 + + + ******************************* + * LOEWDIN POPULATION ANALYSIS * + ******************************* + +---------------------- +LOEWDIN ATOMIC CHARGES +---------------------- + 0 Be: 0.000000 + +------------------------------- +LOEWDIN REDUCED ORBITAL CHARGES +------------------------------- + 0 Bes : 3.803752 s : 3.803752 + pz : 0.065416 p : 0.196248 + px : 0.065416 + py : 0.065416 + dz2 : 0.000000 d : 0.000000 + dxz : 0.000000 + dyz : 0.000000 + dx2y2 : 0.000000 + dxy : 0.000000 + f0 : 0.000000 f : 0.000000 + f+1 : 0.000000 + f-1 : 0.000000 + f+2 : 0.000000 + f-2 : 0.000000 + f+3 : 0.000000 + f-3 : 0.000000 + + + ***************************** + * MAYER POPULATION ANALYSIS * + ***************************** + + NA - Mulliken gross atomic population + ZA - Total nuclear charge + QA - Mulliken gross atomic charge + VA - Mayer's total valence + BVA - Mayer's bonded valence + FA - Mayer's free valence + + ATOM NA ZA QA VA BVA FA + 0 Be 4.0000 4.0000 0.0000 0.7336 0.0000 0.7336 + + + +Transition Dipole Moments (a.u.) with input orbitals: +MO 0: + MO 2: 0.093188947 ( -0.093188947, 0.000000000, 0.000000000) + MO 3: 0.093188947 ( -0.000000000, 0.093188947, -0.000000000) + MO 4: 0.093188947 ( 0.000000000, -0.000000000, 0.093188947) +MO 1: + MO 2: 1.461408146 ( 1.461408146, -0.000000000, -0.000000000) + MO 3: 1.461408146 ( 0.000000000, -1.461408146, 0.000000000) + MO 4: 1.461408146 ( -0.000000000, 0.000000000, -1.461408146) +MO 2: +MO 3: +MO 4: + newgto Be + 0 15 + 1 29646.704407000001 0.000038108224 + 2 4428.761435400000 0.000297340321 + 3 1005.470133200000 0.001564016408 + 4 284.153395780000 0.006560712877 + 5 92.504356461000 0.023217340382 + 6 33.311016058000 0.069760422481 + 7 12.911553314000 0.170883257267 + 8 5.266549736100 0.318204229410 + 9 22.995386380000 -0.000026605257 + 10 6.623635417600 -0.000260226477 + 11 2.228959500300 0.379026890551 + 12 0.953024334500 0.186086635305 + 13 0.246516024400 0.006073816978 + 14 0.101538953100 -0.011158857101 + 15 0.041551374600 -0.001939619455 + 0 15 + 1 29646.704407000001 0.000006656465 + 2 4428.761435400000 0.000051937223 + 3 1005.470133200000 0.000273190897 + 4 284.153395780000 0.001145977130 + 5 92.504356461000 0.004055434462 + 6 33.311016058000 0.012185238136 + 7 12.911553314000 0.029848632063 + 8 5.266549736100 0.055581577250 + 9 22.995386380000 0.001088706138 + 10 6.623635417600 0.010648653488 + 11 2.228959500300 0.118828786568 + 12 0.953024334500 0.107283329848 + 13 0.246516024400 -0.284089779426 + 14 0.101538953100 -0.628004193294 + 15 0.041551374600 -0.214441958613 + 1 7 + 1 14.099789445000 0.004692441536 + 2 3.180318848200 0.029430526501 + 3 0.904892205000 0.119327406732 + 4 0.304115855100 0.359106958297 + 5 0.113026066600 0.606477568468 + 6 0.042831733700 0.037784957345 + 7 6.400000000000 -0.004717453605 + end + +------------------------------------------------------------- + Forming the transition density ... done in 0.000149 sec +------------------------------------------------------------- + + + +========================================== +CASSCF UV, CD spectra and dipole moments +========================================== +------------------- +ABSORPTION SPECTRUM +------------------- + +Center of mass = ( 0.0000, 0.0000, 0.0000) +Nuclear contribution to the dipole moment = 0.000000, 0.000000, 0.000000 au + +Calculating the dipole integrals ... done +Transforming integrals ... done +Calculating the Linear Momentum integrals ... done +Transforming integrals ... done +Calculating the Angular Momentum integrals ... done +Transforming integrals ... done + +Ground state mult: 1 +Ground state block: 0 +Ground state root: 0 + + +------------------------------------------------------------------------------ + DIPOLE MOMENTS +------------------------------------------------------------------------------ + Root Block TX TY TZ |T| + (Debye) (Debye) (Debye) (Debye) +------------------------------------------------------------------------------ + 0 0 -0.00000 -0.00000 -0.00000 0.00000 + +-------------- +CASSCF TIMINGS +-------------- + +Total time ... 0.5 sec +Sum of individual times ... 0.3 sec ( 65.6%) + +Calculation of AO operators + F(Core) operator ... 0.0 sec ( 6.6%) + G(Act) operator ... 0.1 sec ( 14.3%) + J(AO) operators ... 0.0 sec ( 0.0%) +Calculation of MO transformed quantities + J(MO) operators ... 0.2 sec ( 43.0%) + (pq|rs) integrals ... 0.0 sec ( 0.0%) + AO->MO one electron integrals ... 0.0 sec ( 0.1%) +Configuration interaction steps + CI-setup phase ... 0.0 sec ( 0.1%) + CI-solution phase ... 0.0 sec ( 1.0%) + Generation of densities ... 0.0 sec ( 0.0%) +Orbital improvement steps + Orbital gradient ... 0.0 sec ( 0.1%) + O(1) converger ... 0.0 sec ( 0.2%) +Properties ... 0.0 sec ( 0.3%) + SOC integral calculation ... 0.0 sec ( 0.0%) + SSC RMEs (incl. integrals) ... 0.0 sec ( 0.0%) + SOC RMEs ... 0.0 sec ( 0.0%) + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -14.616497008249 +------------------------- -------------------- + + + *************************************** + * ORCA property calculations * + *************************************** + + --------------------- + Active property flags + --------------------- + (+) Dipole Moment + + +------------------------------------------------------------------------------ + ORCA ELECTRIC PROPERTIES CALCULATION +------------------------------------------------------------------------------ + +Dipole Moment Calculation ... on +Quadrupole Moment Calculation ... off +Polarizability Calculation ... off +GBWName ... casscf_beryllium_atom_sym.gbw +Electron density file ... casscf_beryllium_atom_sym.scfp +The origin for moment calculation is the CENTER OF MASS = ( 0.000000, 0.000000 0.000000) + +------------- +DIPOLE MOMENT +------------- + X Y Z +Electronic contribution: -0.00000 -0.00000 -0.00000 +Nuclear contribution : 0.00000 0.00000 0.00000 + ----------------------------------------- +Total Dipole Moment : -0.00000 -0.00000 -0.00000 + ----------------------------------------- +Magnitude (a.u.) : 0.00000 +Magnitude (Debye) : 0.00000 + + + +-------------------- +Rotational spectrum +-------------------- + +Rotational constants in cm-1: 0.000000 0.000000 0.000000 +Rotational constants in MHz : 0.000000 0.000000 0.000000 + + Dipole components along the rotational axes: +x,y,z [a.u.] : -0.000000 -0.000000 -0.000000 +x,y,z [Debye]: -0.000000 -0.000000 -0.000000 + + + +Timings for individual modules: + +Sum of individual times ... 2.497 sec (= 0.042 min) +GTO integral calculation ... 0.215 sec (= 0.004 min) 8.6 % +SCF iterations ... 0.093 sec (= 0.002 min) 3.7 % +CASSCF iterations ... 2.189 sec (= 0.036 min) 87.7 % + ****ORCA TERMINATED NORMALLY**** +TOTAL RUN TIME: 0 days 0 hours 0 minutes 2 seconds 655 msec diff --git a/ORCA/ORCA5.0/casscf_beryllium_atom_nosym.in b/ORCA/ORCA5.0/casscf_beryllium_atom_nosym.in new file mode 100644 index 0000000..b6eeada --- /dev/null +++ b/ORCA/ORCA5.0/casscf_beryllium_atom_nosym.in @@ -0,0 +1,10 @@ +! def2-qzvpp verytightscf noautostart nousesym + +%casscf + nel 2 + norb 4 + end + +* xyz 0 1 +Be 0 0 0 +* diff --git a/ORCA/ORCA5.0/casscf_beryllium_atom_nosym.out b/ORCA/ORCA5.0/casscf_beryllium_atom_nosym.out new file mode 100644 index 0000000..35fa2a8 --- /dev/null +++ b/ORCA/ORCA5.0/casscf_beryllium_atom_nosym.out @@ -0,0 +1,963 @@ + + ***************** + * O R C A * + ***************** + + #, + ### + #### + ##### + ###### + ########, + ,,################,,,,, + ,,#################################,, + ,,##########################################,, + ,#########################################, ''#####, + ,#############################################,, '####, + ,##################################################,,,,####, + ,###########'''' ''''############################### + ,#####'' ,,,,##########,,,, '''####''' '#### + ,##' ,,,,###########################,,, '## + ' ,,###'''' '''############,,, + ,,##'' '''############,,,, ,,,,,,###'' + ,#'' '''#######################''' + ' ''''####'''' + ,#######, #######, ,#######, ## + ,#' '#, ## ## ,#' '#, #''# ###### ,####, + ## ## ## ,#' ## #' '# # #' '# + ## ## ####### ## ,######, #####, # # + '#, ,#' ## ## '#, ,#' ,# #, ## #, ,# + '#######' ## ## '#######' #' '# #####' # '####' + + + + ####################################################### + # -***- # + # Department of theory and spectroscopy # + # Directorship and core code : Frank Neese # + # Max Planck Institute fuer Kohlenforschung # + # Kaiser Wilhelm Platz 1 # + # D-45470 Muelheim/Ruhr # + # Germany # + # # + # All rights reserved # + # -***- # + ####################################################### + + + Program Version 5.0.4 - RELEASE - + + + With contributions from (in alphabetic order): + Daniel Aravena : Magnetic Suceptibility + Michael Atanasov : Ab Initio Ligand Field Theory (pilot matlab implementation) + Alexander A. Auer : GIAO ZORA, VPT2 properties, NMR spectrum + Ute Becker : Parallelization + Giovanni Bistoni : ED, misc. LED, open-shell LED, HFLD + Martin Brehm : Molecular dynamics + Dmytro Bykov : SCF Hessian + Vijay G. Chilkuri : MRCI spin determinant printing, contributions to CSF-ICE + Dipayan Datta : RHF DLPNO-CCSD density + Achintya Kumar Dutta : EOM-CC, STEOM-CC + Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI + Miquel Garcia : C-PCM and meta-GGA Hessian, CC/C-PCM, Gaussian charge scheme + Yang Guo : DLPNO-NEVPT2, F12-NEVPT2, CIM, IAO-localization + Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods + Benjamin Helmich-Paris : MC-RPA, TRAH-SCF, COSX integrals + Lee Huntington : MR-EOM, pCC + Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3, EOM + Marcus Kettner : VPT2 + Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density, CASPT2, CASPT2-K + Simone Kossmann : Meta GGA functionals, TD-DFT gradient, OOMP2, MP2 Hessian + Martin Krupicka : Initial AUTO-CI + Lucas Lang : DCDCAS + Marvin Lechner : AUTO-CI (C++ implementation), FIC-MRCC + Dagmar Lenk : GEPOL surface, SMD + Dimitrios Liakos : Extrapolation schemes; Compound Job, initial MDCI parallelization + Dimitrios Manganas : Further ROCIS development; embedding schemes + Dimitrios Pantazis : SARC Basis sets + Anastasios Papadopoulos: AUTO-CI, single reference methods and gradients + Taras Petrenko : DFT Hessian,TD-DFT gradient, ASA, ECA, R-Raman, ABS, FL, XAS/XES, NRVS + Peter Pinski : DLPNO-MP2, DLPNO-MP2 Gradient + Christoph Reimann : Effective Core Potentials + Marius Retegan : Local ZFS, SOC + Christoph Riplinger : Optimizer, TS searches, QM/MM, DLPNO-CCSD(T), (RO)-DLPNO pert. Triples + Tobias Risthaus : Range-separated hybrids, TD-DFT gradient, RPA, STAB + Michael Roemelt : Original ROCIS implementation + Masaaki Saitow : Open-shell DLPNO-CCSD energy and density + Barbara Sandhoefer : DKH picture change effects + Avijit Sen : IP-ROCIS + Kantharuban Sivalingam : CASSCF convergence, NEVPT2, FIC-MRCI + Bernardo de Souza : ESD, SOC TD-DFT + Georgi Stoychev : AutoAux, RI-MP2 NMR, DLPNO-MP2 response + Willem Van den Heuvel : Paramagnetic NMR + Boris Wezisla : Elementary symmetry handling + Frank Wennmohs : Technical directorship + + + We gratefully acknowledge several colleagues who have allowed us to + interface, adapt or use parts of their codes: + Stefan Grimme, W. Hujo, H. Kruse, P. Pracht, : VdW corrections, initial TS optimization, + C. Bannwarth, S. Ehlert DFT functionals, gCP, sTDA/sTD-DF + Ed Valeev, F. Pavosevic, A. Kumar : LibInt (2-el integral package), F12 methods + Garnet Chan, S. Sharma, J. Yang, R. Olivares : DMRG + Ulf Ekstrom : XCFun DFT Library + Mihaly Kallay : mrcc (arbitrary order and MRCC methods) + Jiri Pittner, Ondrej Demel : Mk-CCSD + Frank Weinhold : gennbo (NPA and NBO analysis) + Christopher J. Cramer and Donald G. Truhlar : smd solvation model + Lars Goerigk : TD-DFT with DH, B97 family of functionals + V. Asgeirsson, H. Jonsson : NEB implementation + FAccTs GmbH : IRC, NEB, NEB-TS, DLPNO-Multilevel, CI-OPT + MM, QMMM, 2- and 3-layer-ONIOM, Crystal-QMMM, + LR-CPCM, SF, NACMEs, symmetry and pop. for TD-DFT, + nearIR, NL-DFT gradient (VV10), updates on ESD, + ML-optimized integration grids + S Lehtola, MJT Oliveira, MAL Marques : LibXC Library + Liviu Ungur et al : ANISO software + + + Your calculation uses the libint2 library for the computation of 2-el integrals + For citations please refer to: http://libint.valeyev.net + + Your ORCA version has been built with support for libXC version: 5.1.0 + For citations please refer to: https://tddft.org/programs/libxc/ + + This ORCA versions uses: + CBLAS interface : Fast vector & matrix operations + LAPACKE interface : Fast linear algebra routines + SCALAPACK package : Parallel linear algebra routines + Shared memory : Shared parallel matrices + BLAS/LAPACK : OpenBLAS 0.3.15 USE64BITINT DYNAMIC_ARCH NO_AFFINITY Zen SINGLE_THREADED + Core in use : Zen + Copyright (c) 2011-2014, The OpenBLAS Project + + +================================================================================ + +----- Orbital basis set information ----- +Your calculation utilizes the basis: def2-QZVPP + F. Weigend and R. Ahlrichs, Phys. Chem. Chem. Phys. 7, 3297 (2005). + +================================================================================ + WARNINGS + Please study these warnings very carefully! +================================================================================ + + +INFO : the flag for use of the SHARK integral package has been found! + +================================================================================ + INPUT FILE +================================================================================ +NAME = casscf_beryllium_atom_nosym.in +| 1> ! def2-qzvpp verytightscf noautostart nousesym +| 2> +| 3> %casscf +| 4> nel 2 +| 5> norb 4 +| 6> end +| 7> +| 8> * xyz 0 1 +| 9> Be 0 0 0 +| 10> * +| 11> +| 12> ****END OF INPUT**** +================================================================================ + + **************************** + * Single Point Calculation * + **************************** + +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + Be 0.000000 0.000000 0.000000 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 Be 4.0000 0 9.012 0.000000 0.000000 0.000000 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + Be 0 0 0 0.000000000000 0.00000000 0.00000000 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + Be 0 0 0 0.000000000000 0.00000000 0.00000000 + +--------------------- +BASIS SET INFORMATION +--------------------- +There are 1 groups of distinct atoms + + Group 1 Type Be : 15s7p2d1f contracted to 7s4p2d1f pattern {8211111/4111/11/1} + +Atom 0Be basis set group => 1 +------------------------------------------------------------------------------ + ORCA GTO INTEGRAL CALCULATION +------------------------------------------------------------------------------ +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021 +------------------------------------------------------------------------------ + + +Reading SHARK input file casscf_beryllium_atom_nosym.SHARKINP.tmp ... ok +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 1 +Number of basis functions ... 36 +Number of shells ... 14 +Maximum angular momentum ... 3 +Integral batch strategy ... SHARK/LIBINT Hybrid +RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) +Printlevel ... 1 +Contraction scheme used ... SEGMENTED contraction +Coulomb Range Separation ... NOT USED +Exchange Range Separation ... NOT USED +Finite Nucleus Model ... NOT USED +Auxiliary Coulomb fitting basis ... NOT available +Auxiliary J/K fitting basis ... NOT available +Auxiliary Correlation fitting basis ... NOT available +Auxiliary 'external' fitting basis ... NOT available +Integral threshold ... 1.000000e-12 +Primitive cut-off ... 1.000000e-14 +Primitive pair pre-selection threshold ... 1.000000e-14 + +Calculating pre-screening integrals ... done ( 0.0 sec) Dimension = 14 +Organizing shell pair data ... done ( 0.0 sec) +Shell pair information +Total number of shell pairs ... 105 +Shell pairs after pre-screening ... 105 +Total number of primitive shell pairs ... 360 +Primitive shell pairs kept ... 360 + la=0 lb=0: 28 shell pairs + la=1 lb=0: 28 shell pairs + la=1 lb=1: 10 shell pairs + la=2 lb=0: 14 shell pairs + la=2 lb=1: 8 shell pairs + la=2 lb=2: 3 shell pairs + la=3 lb=0: 7 shell pairs + la=3 lb=1: 4 shell pairs + la=3 lb=2: 2 shell pairs + la=3 lb=3: 1 shell pairs + +Calculating one electron integrals ... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 0.000000000000 Eh + +SHARK setup successfully completed in 0.1 seconds + +Maximum memory used throughout the entire GTOINT-calculation: 16.0 MB +------------------------------------------------------------------------------- + ORCA SCF +------------------------------------------------------------------------------- + +------------ +SCF SETTINGS +------------ +Hamiltonian: + Ab initio Hamiltonian Method .... Hartree-Fock(GTOs) + + +General Settings: + Integral files IntName .... casscf_beryllium_atom_nosym + Hartree-Fock type HFTyp .... CASSCF + Total Charge Charge .... 0 + Multiplicity Mult .... 1 + Number of Electrons NEL .... 4 + Basis Dimension Dim .... 36 + Nuclear Repulsion ENuc .... 0.0000000000 Eh + + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 6.741e-03 +Time for diagonalization ... 0.000 sec +Threshold for overlap eigenvalues ... 1.000e-08 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.000 sec +Total time needed ... 0.001 sec + +Time for model grid setup = 0.004 sec + +------------------------------ +INITIAL GUESS: MODEL POTENTIAL +------------------------------ +Loading Hartree-Fock densities ... done +Calculating cut-offs ... done +Initializing the effective Hamiltonian ... done +Setting up the integral package (SHARK) ... done +Starting the Coulomb interaction ... done ( 0.0 sec) +Reading the grid ... done +Mapping shells ... done +Starting the XC term evaluation ... done ( 0.0 sec) +Transforming the Hamiltonian ... done ( 0.0 sec) +Diagonalizing the Hamiltonian ... done ( 0.0 sec) +Back transforming the eigenvectors ... done ( 0.0 sec) +Now organizing SCF variables ... done + ------------------ + INITIAL GUESS DONE ( 0.0 sec) + ------------------ + + + ... the calculation is a CASSCF calculation -I'm leaving here GOOD LUCK!!! + +------------------------------------------------------------------------------- + ORCA-CASSCF +------------------------------------------------------------------------------- + +Setting up the integral package ... done +Building the CAS space ... done (10 configurations for Mult=1) + +SYSTEM-SPECIFIC SETTINGS: +Number of active electrons ... 2 +Number of active orbitals ... 4 +Total number of electrons ... 4 +Total number of orbitals ... 36 + +Determined orbital ranges: + Internal 0 - 0 ( 1 orbitals) + Active 1 - 4 ( 4 orbitals) + External 5 - 35 ( 31 orbitals) +Number of rotation parameters ... 159 + +CI-STEP: +CI strategy ... General CI +Number of multiplicity blocks ... 1 +BLOCK 1 WEIGHT= 1.0000 + Multiplicity ... 1 + #(Configurations) ... 10 + #(CSFs) ... 10 + #(Roots) ... 1 + ROOT=0 WEIGHT= 1.000000 + + PrintLevel ... 1 + N(GuessMat) ... 512 + MaxDim(CI) ... 10 + MaxIter(CI) ... 64 + Energy Tolerance CI ... 1.00e-09 + Residual Tolerance CI ... 1.00e-09 + Shift(CI) ... 1.00e-04 + +INTEGRAL-TRANSFORMATION-STEP: + Algorithm ... EXACT + +ORBITAL-IMPROVEMENT-STEP: + Algorithm ... SuperCI(PT) + Default Parametrization ... CAYLEY + Act-Act rotations ... depends on algorithm used + + Note: SuperCI(PT) will ignore FreezeIE, FreezeAct and FreezeGrad. In general Default settings are encouraged. + In conjunction with ShiftUp, ShiftDn or GradScaling the performance of SuperCI(PT) is less optimal. + + MaxRot ... 2.00e-01 + Max. no of vectors (DIIS) ... 15 + DThresh (cut-off) metric ... 1.00e-06 + Switch step at gradient ... 3.00e-02 + Switch step at iteration ... 50 + Switch step to ... SuperCI(PT) + +SCF-SETTINGS: + Incremental ... on + RIJCOSX approximation ... off + RI-JK approximation ... off + AO integral handling ... DIRECT + Integral Neglect Thresh ... 1.00e-12 + Primitive cutoff TCut ... 1.00e-14 + Energy convergence tolerance ... 1.00e-08 + Orbital gradient convergence ... 1.00e-05 + Max. number of iterations ... 75 + + +FINAL ORBITALS: + Active Orbitals ... natural + Internal Orbitals ... canonical + External Orbitals ... canonical + +------------------ +CAS-SCF ITERATIONS +------------------ + + +MACRO-ITERATION 1: + --- Inactive Energy E0 = -13.60390405 Eh +CI-ITERATION 0: + -14.604424915 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE + + <<<<<<<<<<<<<<<<<>>>>>>>>>>>>>>>>> + +BLOCK 1 MULT= 1 NROOTS= 1 +ROOT 0: E= -14.6044249150 Eh + 0.90756 [ 0]: 2000 + 0.03081 [ 7]: 0020 + 0.03081 [ 4]: 0200 + 0.03081 [ 9]: 0002 + + <<<<<<<<<<<<<<<<<>>>>>>>>>>>>>>>>> + + E(CAS)= -14.604424915 Eh DE= 0.000000e+00 + --- Energy gap subspaces: Ext-Act = 0.065 Act-Int = 4.462 + N(occ)= 1.81512 0.06163 0.06163 0.06163 + ||g|| = 5.129342e-01 Max(G)= -3.483484e-01 Rot=30,0 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.342426993 Max(X)(8,3) = -0.159477138 + --- SFit(Active Orbitals) + +MACRO-ITERATION 2: + --- Inactive Energy E0 = -13.61070860 Eh +CI-ITERATION 0: + -14.615891596 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -14.615891596 Eh DE= -1.146668e-02 + --- Energy gap subspaces: Ext-Act = 0.035 Act-Int = 4.444 + N(occ)= 1.80034 0.06655 0.06655 0.06655 + ||g|| = 4.643372e-02 Max(G)= -2.470462e-02 Rot=30,0 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.077239841 Max(X)(8,2) = 0.042726836 + --- SFit(Active Orbitals) + +MACRO-ITERATION 3: + --- Inactive Energy E0 = -13.61017255 Eh +CI-ITERATION 0: + -14.616467015 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -14.616467015 Eh DE= -5.754194e-04 + --- Energy gap subspaces: Ext-Act = 0.022 Act-Int = 4.437 + N(occ)= 1.80346 0.06551 0.06551 0.06551 + ||g|| = 1.014140e-02 Max(G)= 6.481003e-03 Rot=5,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.011058579 Max(X)(8,2) = 0.004730160 + --- SFit(Active Orbitals) + +MACRO-ITERATION 4: + --- Inactive Energy E0 = -13.61008825 Eh +CI-ITERATION 0: + -14.616496888 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -14.616496888 Eh DE= -2.987259e-05 + --- Energy gap subspaces: Ext-Act = 0.019 Act-Int = 4.434 + N(occ)= 1.80382 0.06539 0.06539 0.06539 + ||g|| = 7.646285e-04 Max(G)= -4.120669e-04 Rot=5,0 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.001058992 Max(X)(8,2) = 0.000382101 + --- SFit(Active Orbitals) + +MACRO-ITERATION 5: + --- Inactive Energy E0 = -13.61009983 Eh +CI-ITERATION 0: + -14.616497002 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -14.616497002 Eh DE= -1.136735e-07 + --- Energy gap subspaces: Ext-Act = 0.019 Act-Int = 4.434 + N(occ)= 1.80373 0.06542 0.06542 0.06542 + ||g|| = 2.485089e-04 Max(G)= 1.762019e-04 Rot=34,0 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.000276301 Max(X)(8,2) = -0.000119006 + --- SFit(Active Orbitals) + +MACRO-ITERATION 6: + --- Inactive Energy E0 = -13.61009524 Eh +CI-ITERATION 0: + -14.616497008 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -14.616497008 Eh DE= -6.684049e-09 + --- Energy gap subspaces: Ext-Act = 0.019 Act-Int = 4.434 + N(occ)= 1.80375 0.06542 0.06542 0.06542 + ||g|| = 1.606362e-05 Max(G)= -1.169535e-05 Rot=14,1 + ---- THE CAS-SCF ENERGY HAS CONVERGED ---- + --- FINALIZING ORBITALS --- + ---- DOING ONE FINAL ITERATION FOR PRINTING ---- + --- Forming Natural Orbitals + --- Canonicalize Internal Space + --- Canonicalize External Space + +MACRO-ITERATION 7: + --- Inactive Energy E0 = -13.61009524 Eh + --- All densities will be recomputed +CI-ITERATION 0: + -14.616497008 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -14.616497008 Eh DE= -3.730349e-14 + --- Energy gap subspaces: Ext-Act = 0.015 Act-Int = 4.434 + N(occ)= 1.80375 0.06542 0.06542 0.06542 + ||g|| = 1.606362e-05 Max(G)= -1.157495e-05 Rot=14,1 +-------------- +CASSCF RESULTS +-------------- + +Final CASSCF energy : -14.616497008 Eh -397.7351 eV + +---------------- +ORBITAL ENERGIES +---------------- + + NO OCC E(Eh) E(eV) + 0 2.0000 -4.711845 -128.2158 + 1 1.8038 -0.277797 -7.5592 + 2 0.0654 0.112653 3.0655 + 3 0.0654 0.112653 3.0655 + 4 0.0654 0.112653 3.0655 + 5 0.0000 0.127743 3.4761 + 6 0.0000 0.150920 4.1067 + 7 0.0000 0.150920 4.1067 + 8 0.0000 0.150920 4.1067 + 9 0.0000 0.274858 7.4793 + 10 0.0000 0.274858 7.4793 + 11 0.0000 0.274858 7.4793 + 12 0.0000 0.274858 7.4793 + 13 0.0000 0.274858 7.4793 + 14 0.0000 0.681115 18.5341 + 15 0.0000 0.767036 20.8721 + 16 0.0000 0.767036 20.8721 + 17 0.0000 0.767036 20.8721 + 18 0.0000 1.118724 30.4420 + 19 0.0000 1.118724 30.4420 + 20 0.0000 1.118724 30.4420 + 21 0.0000 1.118724 30.4420 + 22 0.0000 1.118724 30.4420 + 23 0.0000 1.176080 32.0028 + 24 0.0000 1.176080 32.0028 + 25 0.0000 1.176080 32.0028 + 26 0.0000 1.176080 32.0028 + 27 0.0000 1.176080 32.0028 + 28 0.0000 1.176080 32.0028 + 29 0.0000 1.176080 32.0028 + 30 0.0000 3.007595 81.8408 + 31 0.0000 10.933785 297.5234 + 32 0.0000 10.933785 297.5234 + 33 0.0000 10.933785 297.5234 + 34 0.0000 11.951752 325.2237 + 35 0.0000 65.244448 1775.3917 + + +--------------------------------------------- +CAS-SCF STATES FOR BLOCK 1 MULT= 1 NROOTS= 1 +--------------------------------------------- + +ROOT 0: E= -14.6164970082 Eh + 0.90188 [ 0]: 2000 + 0.03271 [ 9]: 0002 + 0.03271 [ 7]: 0020 + 0.03271 [ 4]: 0200 + + +-------------- +DENSITY MATRIX +-------------- + + 0 1 2 3 + 0 1.803752 0.000000 0.000000 -0.000000 + 1 0.000000 0.065416 -0.000000 -0.000000 + 2 0.000000 -0.000000 0.065416 0.000000 + 3 -0.000000 -0.000000 0.000000 0.065416 +Trace of the electron density: 2.000000 + +----------------- +ENERGY COMPONENTS +----------------- + +One electron energy : -19.082312356 Eh -519.2561 eV +Two electron energy : 4.465815348 Eh 121.5210 eV +Nuclear repulsion energy : 0.000000000 Eh 0.0000 eV + ---------------- + -14.616497008 + +Kinetic energy : 14.616237925 Eh 397.7281 eV +Potential energy : -29.232734934 Eh -795.4632 eV +Virial ratio : -2.000017726 + ---------------- + -14.616497008 + +Core energy : -13.610095236 Eh -370.3495 eV + + +---------------------------- +LOEWDIN ORBITAL-COMPOSITIONS +---------------------------- + + 0 1 2 3 4 5 + -4.71185 -0.27780 0.11265 0.11265 0.11265 0.12774 + 2.00000 1.80375 0.06542 0.06542 0.06542 0.00000 + -------- -------- -------- -------- -------- -------- + 0 Be s 100.0 100.0 0.0 0.0 0.0 100.0 + 0 Be pz 0.0 0.0 53.2 46.5 0.3 0.0 + 0 Be px 0.0 0.0 46.7 52.0 1.3 0.0 + 0 Be py 0.0 0.0 0.1 1.4 98.4 0.0 + + 6 7 8 9 10 11 + 0.15092 0.15092 0.15092 0.27486 0.27486 0.27486 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 Be pz 94.1 4.7 1.2 0.0 0.0 0.0 + 0 Be px 1.7 72.1 26.2 0.0 0.0 0.0 + 0 Be py 4.2 23.2 72.6 0.0 0.0 0.0 + 0 Be dz2 0.0 0.0 0.0 69.0 0.9 6.4 + 0 Be dxz 0.0 0.0 0.0 0.6 6.9 8.0 + 0 Be dyz 0.0 0.0 0.0 0.1 77.8 10.0 + 0 Be dx2y2 0.0 0.0 0.0 0.6 9.8 49.8 + 0 Be dxy 0.0 0.0 0.0 29.6 4.5 25.8 + + 12 13 14 15 16 17 + 0.27486 0.27486 0.68111 0.76704 0.76704 0.76704 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 Be s 0.0 0.0 100.0 0.0 0.0 0.0 + 0 Be pz 0.0 0.0 0.0 94.9 0.0 5.0 + 0 Be px 0.0 0.0 0.0 1.4 68.3 30.3 + 0 Be py 0.0 0.0 0.0 3.7 31.6 64.7 + 0 Be dz2 12.1 11.6 0.0 0.0 0.0 0.0 + 0 Be dxz 62.1 22.4 0.0 0.0 0.0 0.0 + 0 Be dyz 8.4 3.6 0.0 0.0 0.0 0.0 + 0 Be dx2y2 4.1 35.7 0.0 0.0 0.0 0.0 + 0 Be dxy 13.4 26.7 0.0 0.0 0.0 0.0 + + 18 19 20 21 22 23 + 1.11872 1.11872 1.11872 1.11872 1.11872 1.17608 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 Be dz2 75.3 12.8 0.2 0.5 11.2 0.0 + 0 Be dxz 0.5 0.9 93.2 0.1 5.3 0.0 + 0 Be dyz 0.2 8.4 1.8 58.4 31.2 0.0 + 0 Be dx2y2 0.3 45.4 0.0 34.1 20.2 0.0 + 0 Be dxy 23.7 32.5 4.8 6.9 32.1 0.0 + 0 Be f0 0.0 0.0 0.0 0.0 0.0 18.2 + 0 Be f+1 0.0 0.0 0.0 0.0 0.0 0.2 + 0 Be f-1 0.0 0.0 0.0 0.0 0.0 16.9 + 0 Be f+2 0.0 0.0 0.0 0.0 0.0 6.1 + 0 Be f-2 0.0 0.0 0.0 0.0 0.0 49.2 + 0 Be f+3 0.0 0.0 0.0 0.0 0.0 2.4 + 0 Be f-3 0.0 0.0 0.0 0.0 0.0 7.0 + + 24 25 26 27 28 29 + 1.17608 1.17608 1.17608 1.17608 1.17608 1.17608 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 Be f0 20.2 32.0 2.6 16.7 8.6 1.8 + 0 Be f+1 18.6 0.3 44.2 8.2 23.6 5.0 + 0 Be f-1 0.2 30.3 0.0 10.4 9.9 32.2 + 0 Be f+2 33.7 12.5 0.3 11.6 28.3 7.6 + 0 Be f-2 6.7 0.0 0.0 39.6 4.5 0.0 + 0 Be f+3 19.8 1.3 52.9 2.5 17.6 3.4 + 0 Be f-3 0.9 23.7 0.0 11.0 7.5 49.9 + + 30 31 32 33 34 35 + 3.00760 10.93379 10.93379 10.93379 11.95175 65.24445 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 Be s 100.0 0.0 0.0 0.0 100.0 100.0 + 0 Be pz 0.0 57.2 35.5 7.2 0.0 0.0 + 0 Be px 0.0 34.0 64.2 1.8 0.0 0.0 + 0 Be py 0.0 8.8 0.3 90.9 0.0 0.0 + + +---------------------------- +LOEWDIN REDUCED ACTIVE MOs +---------------------------- + + 0 1 2 3 4 5 + -4.71185 -0.27780 0.11265 0.11265 0.11265 0.12774 + 2.00000 1.80375 0.06542 0.06542 0.06542 0.00000 + -------- -------- -------- -------- -------- -------- + 0 Be s 100.0 100.0 0.0 0.0 0.0 100.0 + 0 Be pz 0.0 0.0 53.2 46.5 0.3 0.0 + 0 Be px 0.0 0.0 46.7 52.0 1.3 0.0 + 0 Be py 0.0 0.0 0.1 1.4 98.4 0.0 + +------------------------------------------------------------------------------ + ORCA POPULATION ANALYSIS +------------------------------------------------------------------------------ +Input electron density ... casscf_beryllium_atom_nosym.scfp +BaseName (.gbw .S,...) ... casscf_beryllium_atom_nosym + + ******************************** + * MULLIKEN POPULATION ANALYSIS * + ******************************** + +----------------------- +MULLIKEN ATOMIC CHARGES +----------------------- + 0 Be: -0.000000 +Sum of atomic charges: -0.0000000 + +-------------------------------- +MULLIKEN REDUCED ORBITAL CHARGES +-------------------------------- + 0 Bes : 3.803752 s : 3.803752 + pz : 0.065416 p : 0.196248 + px : 0.065416 + py : 0.065416 + dz2 : 0.000000 d : 0.000000 + dxz : 0.000000 + dyz : 0.000000 + dx2y2 : 0.000000 + dxy : 0.000000 + f0 : 0.000000 f : 0.000000 + f+1 : 0.000000 + f-1 : 0.000000 + f+2 : 0.000000 + f-2 : 0.000000 + f+3 : 0.000000 + f-3 : 0.000000 + + + ******************************* + * LOEWDIN POPULATION ANALYSIS * + ******************************* + +---------------------- +LOEWDIN ATOMIC CHARGES +---------------------- + 0 Be: -0.000000 + +------------------------------- +LOEWDIN REDUCED ORBITAL CHARGES +------------------------------- + 0 Bes : 3.803752 s : 3.803752 + pz : 0.065416 p : 0.196248 + px : 0.065416 + py : 0.065416 + dz2 : 0.000000 d : 0.000000 + dxz : 0.000000 + dyz : 0.000000 + dx2y2 : 0.000000 + dxy : 0.000000 + f0 : 0.000000 f : 0.000000 + f+1 : 0.000000 + f-1 : 0.000000 + f+2 : 0.000000 + f-2 : 0.000000 + f+3 : 0.000000 + f-3 : 0.000000 + + + ***************************** + * MAYER POPULATION ANALYSIS * + ***************************** + + NA - Mulliken gross atomic population + ZA - Total nuclear charge + QA - Mulliken gross atomic charge + VA - Mayer's total valence + BVA - Mayer's bonded valence + FA - Mayer's free valence + + ATOM NA ZA QA VA BVA FA + 0 Be 4.0000 4.0000 -0.0000 0.7336 0.0000 0.7336 + + + +Transition Dipole Moments (a.u.) with input orbitals: +MO 0: + MO 2: 0.093188947 ( 0.063677985, -0.003441286, 0.067951833) + MO 3: 0.093188947 ( -0.067230074, 0.011125659, 0.063565058) + MO 4: 0.093188947 ( -0.010459979, -0.092458407, 0.005119723) +MO 1: + MO 2: 1.461408146 ( 0.998611200, -0.053966952, 1.065634557) + MO 3: 1.461408146 ( -1.054315789, 0.174474861, 0.996840263) + MO 4: 1.461408146 ( -0.164035538, -1.449951675, 0.080288550) +MO 2: +MO 3: +MO 4: + newgto Be + 0 15 + 1 29646.704407000001 0.000038108224 + 2 4428.761435400000 0.000297340321 + 3 1005.470133200000 0.001564016408 + 4 284.153395780000 0.006560712877 + 5 92.504356461000 0.023217340382 + 6 33.311016058000 0.069760422481 + 7 12.911553314000 0.170883257267 + 8 5.266549736100 0.318204229410 + 9 22.995386380000 -0.000026605258 + 10 6.623635417600 -0.000260226483 + 11 2.228959500300 0.379026890564 + 12 0.953024334500 0.186086635277 + 13 0.246516024400 0.006073817016 + 14 0.101538953100 -0.011158857110 + 15 0.041551374600 -0.001939619433 + 0 15 + 1 29646.704407000001 0.000006656465 + 2 4428.761435400000 0.000051937223 + 3 1005.470133200000 0.000273190897 + 4 284.153395780000 0.001145977130 + 5 92.504356461000 0.004055434462 + 6 33.311016058000 0.012185238136 + 7 12.911553314000 0.029848632065 + 8 5.266549736100 0.055581577253 + 9 22.995386380000 0.001088706138 + 10 6.623635417600 0.010648653488 + 11 2.228959500300 0.118828786580 + 12 0.953024334500 0.107283329766 + 13 0.246516024400 -0.284089778990 + 14 0.101538953100 -0.628004193847 + 15 0.041551374600 -0.214441958372 + 1 7 + 1 14.099789445000 0.004692441533 + 2 3.180318848200 0.029430526482 + 3 0.904892205000 0.119327406656 + 4 0.304115855100 0.359106958068 + 5 0.113026066600 0.606477568734 + 6 0.042831733700 0.037784957355 + 7 6.400000000000 -0.004717453594 + end + +------------------------------------------------------------- + Forming the transition density ... done in 0.000165 sec +------------------------------------------------------------- + + + +========================================== +CASSCF UV, CD spectra and dipole moments +========================================== +------------------- +ABSORPTION SPECTRUM +------------------- + +Center of mass = ( 0.0000, 0.0000, 0.0000) +Nuclear contribution to the dipole moment = 0.000000, 0.000000, 0.000000 au + +Calculating the Dipole integrals ... done +Transforming integrals ... done +Calculating the Linear Momentum integrals ... done +Transforming integrals ... done +Calculating the Angular Momentum integrals ... done +Transforming integrals ... done + +------------------------------------------------------------------------------ + DIPOLE MOMENTS +------------------------------------------------------------------------------ + Root Block TX TY TZ |T| + (Debye) (Debye) (Debye) (Debye) +------------------------------------------------------------------------------ + 0 0 0.00000 0.00000 -0.00000 0.00000 + +-------------- +CASSCF TIMINGS +-------------- + +Total time ... 0.4 sec +Sum of individual times ... 0.3 sec ( 60.2%) + +Calculation of AO operators + F(Core) operator ... 0.0 sec ( 7.1%) + G(Act) operator ... 0.1 sec ( 12.5%) + J(AO) operators ... 0.0 sec ( 0.0%) +Calculation of MO transformed quantities + J(MO) operators ... 0.2 sec ( 38.7%) + (pq|rs) integrals ... 0.0 sec ( 0.0%) + AO->MO one electron integrals ... 0.0 sec ( 0.1%) +Configuration interaction steps + CI-setup phase ... 0.0 sec ( 0.1%) + CI-solution phase ... 0.0 sec ( 1.3%) + Generation of densities ... 0.0 sec ( 0.1%) +Orbital improvement steps + Orbital gradient ... 0.0 sec ( 0.1%) + O(1) converger ... 0.0 sec ( 0.2%) +Properties ... 0.0 sec ( 0.0%) + SOC integral calculation ... 0.0 sec ( 0.0%) + SSC RMEs (incl. integrals) ... 0.0 sec ( 0.0%) + SOC RMEs ... 0.0 sec ( 0.0%) + +Maximum memory used throughout the entire CASSCF-calculation: 119.3 MB + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -14.616497008249 +------------------------- -------------------- + + + *************************************** + * ORCA property calculations * + *************************************** + + --------------------- + Active property flags + --------------------- + (+) Dipole Moment + + +------------------------------------------------------------------------------ + ORCA ELECTRIC PROPERTIES CALCULATION +------------------------------------------------------------------------------ + +Dipole Moment Calculation ... on +Quadrupole Moment Calculation ... off +Polarizability Calculation ... off +GBWName ... casscf_beryllium_atom_nosym.gbw +Electron density ... casscf_beryllium_atom_nosym.scfp +The origin for moment calculation is the CENTER OF MASS = ( 0.000000, 0.000000 0.000000) + +------------- +DIPOLE MOMENT +------------- + X Y Z +Electronic contribution: 0.00000 0.00000 -0.00000 +Nuclear contribution : 0.00000 0.00000 0.00000 + ----------------------------------------- +Total Dipole Moment : 0.00000 0.00000 -0.00000 + ----------------------------------------- +Magnitude (a.u.) : 0.00000 +Magnitude (Debye) : 0.00000 + + + +-------------------- +Rotational spectrum +-------------------- + +Rotational constants in cm-1: 0.000000 0.000000 0.000000 +Rotational constants in MHz : 0.000000 0.000000 0.000000 + + Dipole components along the rotational axes: +x,y,z [a.u.] : 0.000000 0.000000 -0.000000 +x,y,z [Debye]: 0.000000 0.000000 -0.000000 + + + +Timings for individual modules: + +Sum of individual times ... 2.601 sec (= 0.043 min) +GTO integral calculation ... 0.077 sec (= 0.001 min) 2.9 % +SCF iterations ... 0.046 sec (= 0.001 min) 1.8 % +CASSCF iterations ... 2.479 sec (= 0.041 min) 95.3 % + ****ORCA TERMINATED NORMALLY**** +TOTAL RUN TIME: 0 days 0 hours 0 minutes 2 seconds 664 msec diff --git a/ORCA/ORCA5.0/casscf_beryllium_atom_sym.in b/ORCA/ORCA5.0/casscf_beryllium_atom_sym.in new file mode 100644 index 0000000..74ad8e9 --- /dev/null +++ b/ORCA/ORCA5.0/casscf_beryllium_atom_sym.in @@ -0,0 +1,10 @@ +! def2-qzvpp verytightscf noautostart usesym + +%casscf + nel 2 + norb 4 + end + +* xyz 0 1 +Be 0 0 0 +* diff --git a/ORCA/ORCA5.0/casscf_beryllium_atom_sym.out b/ORCA/ORCA5.0/casscf_beryllium_atom_sym.out new file mode 100644 index 0000000..0cc309a --- /dev/null +++ b/ORCA/ORCA5.0/casscf_beryllium_atom_sym.out @@ -0,0 +1,1060 @@ + + ***************** + * O R C A * + ***************** + + #, + ### + #### + ##### + ###### + ########, + ,,################,,,,, + ,,#################################,, + ,,##########################################,, + ,#########################################, ''#####, + ,#############################################,, '####, + ,##################################################,,,,####, + ,###########'''' ''''############################### + ,#####'' ,,,,##########,,,, '''####''' '#### + ,##' ,,,,###########################,,, '## + ' ,,###'''' '''############,,, + ,,##'' '''############,,,, ,,,,,,###'' + ,#'' '''#######################''' + ' ''''####'''' + ,#######, #######, ,#######, ## + ,#' '#, ## ## ,#' '#, #''# ###### ,####, + ## ## ## ,#' ## #' '# # #' '# + ## ## ####### ## ,######, #####, # # + '#, ,#' ## ## '#, ,#' ,# #, ## #, ,# + '#######' ## ## '#######' #' '# #####' # '####' + + + + ####################################################### + # -***- # + # Department of theory and spectroscopy # + # Directorship and core code : Frank Neese # + # Max Planck Institute fuer Kohlenforschung # + # Kaiser Wilhelm Platz 1 # + # D-45470 Muelheim/Ruhr # + # Germany # + # # + # All rights reserved # + # -***- # + ####################################################### + + + Program Version 5.0.4 - RELEASE - + + + With contributions from (in alphabetic order): + Daniel Aravena : Magnetic Suceptibility + Michael Atanasov : Ab Initio Ligand Field Theory (pilot matlab implementation) + Alexander A. Auer : GIAO ZORA, VPT2 properties, NMR spectrum + Ute Becker : Parallelization + Giovanni Bistoni : ED, misc. LED, open-shell LED, HFLD + Martin Brehm : Molecular dynamics + Dmytro Bykov : SCF Hessian + Vijay G. Chilkuri : MRCI spin determinant printing, contributions to CSF-ICE + Dipayan Datta : RHF DLPNO-CCSD density + Achintya Kumar Dutta : EOM-CC, STEOM-CC + Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI + Miquel Garcia : C-PCM and meta-GGA Hessian, CC/C-PCM, Gaussian charge scheme + Yang Guo : DLPNO-NEVPT2, F12-NEVPT2, CIM, IAO-localization + Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods + Benjamin Helmich-Paris : MC-RPA, TRAH-SCF, COSX integrals + Lee Huntington : MR-EOM, pCC + Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3, EOM + Marcus Kettner : VPT2 + Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density, CASPT2, CASPT2-K + Simone Kossmann : Meta GGA functionals, TD-DFT gradient, OOMP2, MP2 Hessian + Martin Krupicka : Initial AUTO-CI + Lucas Lang : DCDCAS + Marvin Lechner : AUTO-CI (C++ implementation), FIC-MRCC + Dagmar Lenk : GEPOL surface, SMD + Dimitrios Liakos : Extrapolation schemes; Compound Job, initial MDCI parallelization + Dimitrios Manganas : Further ROCIS development; embedding schemes + Dimitrios Pantazis : SARC Basis sets + Anastasios Papadopoulos: AUTO-CI, single reference methods and gradients + Taras Petrenko : DFT Hessian,TD-DFT gradient, ASA, ECA, R-Raman, ABS, FL, XAS/XES, NRVS + Peter Pinski : DLPNO-MP2, DLPNO-MP2 Gradient + Christoph Reimann : Effective Core Potentials + Marius Retegan : Local ZFS, SOC + Christoph Riplinger : Optimizer, TS searches, QM/MM, DLPNO-CCSD(T), (RO)-DLPNO pert. Triples + Tobias Risthaus : Range-separated hybrids, TD-DFT gradient, RPA, STAB + Michael Roemelt : Original ROCIS implementation + Masaaki Saitow : Open-shell DLPNO-CCSD energy and density + Barbara Sandhoefer : DKH picture change effects + Avijit Sen : IP-ROCIS + Kantharuban Sivalingam : CASSCF convergence, NEVPT2, FIC-MRCI + Bernardo de Souza : ESD, SOC TD-DFT + Georgi Stoychev : AutoAux, RI-MP2 NMR, DLPNO-MP2 response + Willem Van den Heuvel : Paramagnetic NMR + Boris Wezisla : Elementary symmetry handling + Frank Wennmohs : Technical directorship + + + We gratefully acknowledge several colleagues who have allowed us to + interface, adapt or use parts of their codes: + Stefan Grimme, W. Hujo, H. Kruse, P. Pracht, : VdW corrections, initial TS optimization, + C. Bannwarth, S. Ehlert DFT functionals, gCP, sTDA/sTD-DF + Ed Valeev, F. Pavosevic, A. Kumar : LibInt (2-el integral package), F12 methods + Garnet Chan, S. Sharma, J. Yang, R. Olivares : DMRG + Ulf Ekstrom : XCFun DFT Library + Mihaly Kallay : mrcc (arbitrary order and MRCC methods) + Jiri Pittner, Ondrej Demel : Mk-CCSD + Frank Weinhold : gennbo (NPA and NBO analysis) + Christopher J. Cramer and Donald G. Truhlar : smd solvation model + Lars Goerigk : TD-DFT with DH, B97 family of functionals + V. Asgeirsson, H. Jonsson : NEB implementation + FAccTs GmbH : IRC, NEB, NEB-TS, DLPNO-Multilevel, CI-OPT + MM, QMMM, 2- and 3-layer-ONIOM, Crystal-QMMM, + LR-CPCM, SF, NACMEs, symmetry and pop. for TD-DFT, + nearIR, NL-DFT gradient (VV10), updates on ESD, + ML-optimized integration grids + S Lehtola, MJT Oliveira, MAL Marques : LibXC Library + Liviu Ungur et al : ANISO software + + + Your calculation uses the libint2 library for the computation of 2-el integrals + For citations please refer to: http://libint.valeyev.net + + Your ORCA version has been built with support for libXC version: 5.1.0 + For citations please refer to: https://tddft.org/programs/libxc/ + + This ORCA versions uses: + CBLAS interface : Fast vector & matrix operations + LAPACKE interface : Fast linear algebra routines + SCALAPACK package : Parallel linear algebra routines + Shared memory : Shared parallel matrices + BLAS/LAPACK : OpenBLAS 0.3.15 USE64BITINT DYNAMIC_ARCH NO_AFFINITY Zen SINGLE_THREADED + Core in use : Zen + Copyright (c) 2011-2014, The OpenBLAS Project + + +================================================================================ + +----- Orbital basis set information ----- +Your calculation utilizes the basis: def2-QZVPP + F. Weigend and R. Ahlrichs, Phys. Chem. Chem. Phys. 7, 3297 (2005). + +================================================================================ + WARNINGS + Please study these warnings very carefully! +================================================================================ + + +INFO : the flag for use of the SHARK integral package has been found! + +================================================================================ + INPUT FILE +================================================================================ +NAME = casscf_beryllium_atom_sym.in +| 1> ! def2-qzvpp verytightscf noautostart usesym +| 2> +| 3> %casscf +| 4> nel 2 +| 5> norb 4 +| 6> end +| 7> +| 8> * xyz 0 1 +| 9> Be 0 0 0 +| 10> * +| 11> +| 12> ****END OF INPUT**** +================================================================================ + +------------------------------------------------------------------------------ + SYMMETRY HANDLING SETUP +------------------------------------------------------------------------------ + +------------------ +SYMMETRY DETECTION +------------------ +The point group will now be determined using a tolerance of 1.0000e-04. +The Z matrix contains a single non-dummy atom. +No further testing needed for point group Kh. +This point group has been found: Kh +Largest non-degenerate subgroup: D2h + + +Symmetry-perfected Cartesians (point groups Kh and D2h): + +Atom Symmetry-perfected Cartesians (x, y, z; au) + 0 0.000000000000 0.000000000000 0.000000000000 + + +----------------------------------------------- +SYMMETRY-PERFECTED CARTESIAN COORDINATES (A.U.) +----------------------------------------------- +Warning (ORCA_SYM): Coordinates were not cleaned so far! + +------------------ +SYMMETRY REDUCTION +------------------ +ORCA supports only abelian point groups. +It is now checked, if the determined point group is supported: +Point Group ( D2h ) is ... supported + +(Re)building abelian point group: +Creating Character Table ... done +Making direct product table ... done +Constructing symmetry operations ... done +Creating atom transfer table ... done +Creating asymmetric unit ... done + +---------------------- +ASYMMETRIC UNIT IN D2h +---------------------- + # AT MASS COORDS (A.U.) BAS + 0 Be 9.0120 0.00000000 0.00000000 0.00000000 0 + +---------------------- +SYMMETRY ADAPTED BASIS +---------------------- +The coefficients for the symmetry adapted linear combinations (SALCS) +of basis functions will now be computed: +Number of basis functions ... 36 +Preparing memory ... done +Constructing Gamma(red) ... done +Reducing Gamma(red) ... done +Constructing SALCs ... done +Checking SALC integrity ... nothing suspicious +Normalizing SALCs ... done + +Storing the symmetry object: +Symmetry file ... casscf_beryllium_atom_sym.sym.tmp +Writing symmetry information ... done + + **************************** + * Single Point Calculation * + **************************** + +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + Be 0.000000 0.000000 0.000000 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 Be 4.0000 0 9.012 0.000000 0.000000 0.000000 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + Be 0 0 0 0.000000000000 0.00000000 0.00000000 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + Be 0 0 0 0.000000000000 0.00000000 0.00000000 + +--------------------- +BASIS SET INFORMATION +--------------------- +There are 1 groups of distinct atoms + + Group 1 Type Be : 15s7p2d1f contracted to 7s4p2d1f pattern {8211111/4111/11/1} + +Atom 0Be basis set group => 1 +------------------------------------------------------------------------------ + ORCA GTO INTEGRAL CALCULATION +------------------------------------------------------------------------------ +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021 +------------------------------------------------------------------------------ + + +Reading SHARK input file casscf_beryllium_atom_sym.SHARKINP.tmp ... ok +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 1 +Number of basis functions ... 36 +Number of shells ... 14 +Maximum angular momentum ... 3 +Integral batch strategy ... SHARK/LIBINT Hybrid +RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) +Printlevel ... 1 +Contraction scheme used ... SEGMENTED contraction +Coulomb Range Separation ... NOT USED +Exchange Range Separation ... NOT USED +Finite Nucleus Model ... NOT USED +Auxiliary Coulomb fitting basis ... NOT available +Auxiliary J/K fitting basis ... NOT available +Auxiliary Correlation fitting basis ... NOT available +Auxiliary 'external' fitting basis ... NOT available +Integral threshold ... 1.000000e-12 +Primitive cut-off ... 1.000000e-14 +Primitive pair pre-selection threshold ... 1.000000e-14 + +Calculating pre-screening integrals ... done ( 0.0 sec) Dimension = 14 +Organizing shell pair data ... done ( 0.0 sec) +Shell pair information +Total number of shell pairs ... 105 +Shell pairs after pre-screening ... 105 +Total number of primitive shell pairs ... 360 +Primitive shell pairs kept ... 360 + la=0 lb=0: 28 shell pairs + la=1 lb=0: 28 shell pairs + la=1 lb=1: 10 shell pairs + la=2 lb=0: 14 shell pairs + la=2 lb=1: 8 shell pairs + la=2 lb=2: 3 shell pairs + la=3 lb=0: 7 shell pairs + la=3 lb=1: 4 shell pairs + la=3 lb=2: 2 shell pairs + la=3 lb=3: 1 shell pairs + +Calculating one electron integrals ... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 0.000000000000 Eh + +SHARK setup successfully completed in 0.4 seconds + +Maximum memory used throughout the entire GTOINT-calculation: 16.0 MB +------------------------------------------------------------------------------- + ORCA SCF +------------------------------------------------------------------------------- + +------------ +SCF SETTINGS +------------ +Hamiltonian: + Ab initio Hamiltonian Method .... Hartree-Fock(GTOs) + + +General Settings: + Integral files IntName .... casscf_beryllium_atom_sym + Hartree-Fock type HFTyp .... CASSCF + Total Charge Charge .... 0 + Multiplicity Mult .... 1 + Number of Electrons NEL .... 4 + Basis Dimension Dim .... 36 + Nuclear Repulsion ENuc .... 0.0000000000 Eh + + Symmetry handling UseSym .... ON + Point group .... D2h + Used point group .... D2h + Number of irreps .... 8 + Irrep Ag has 11 symmetry adapted basis functions (ofs= 0) + Irrep B1g has 2 symmetry adapted basis functions (ofs= 11) + Irrep B2g has 2 symmetry adapted basis functions (ofs= 13) + Irrep B3g has 2 symmetry adapted basis functions (ofs= 15) + Irrep Au has 1 symmetry adapted basis functions (ofs= 17) + Irrep B1u has 6 symmetry adapted basis functions (ofs= 18) + Irrep B2u has 6 symmetry adapted basis functions (ofs= 24) + Irrep B3u has 6 symmetry adapted basis functions (ofs= 30) + + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 6.741e-03 +Time for diagonalization ... 0.015 sec +Threshold for overlap eigenvalues ... 1.000e-08 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.000 sec +Producing symmetrization matrix ... done ( 0.000 sec) +Total time needed ... 0.016 sec + +Time for model grid setup = 0.099 sec + +------------------------------ +INITIAL GUESS: MODEL POTENTIAL +------------------------------ +Loading Hartree-Fock densities ... done +Calculating cut-offs ... done +Initializing the effective Hamiltonian ... done +Setting up the integral package (SHARK) ... done +Starting the Coulomb interaction ... done ( 0.1 sec) +Reading the grid ... done +Mapping shells ... done +Starting the XC term evaluation ... done ( 0.0 sec) +done ( 0.0 sec) +Diagonalizing the Hamiltonian ... done ( 0.0 sec) +Back transforming the eigenvectors ... done ( 0.0 sec) +Now organizing SCF variables ... done +The symmetry of the initial guess is 1-Ag +Irrep occupations for operator 0 + Ag - 2 + B1g - 0 + B2g - 0 + B3g - 0 + Au - 0 + B1u - 1 + B2u - 1 + B3u - 1 + ------------------ + INITIAL GUESS DONE ( 0.2 sec) + ------------------ + + + ... the calculation is a CASSCF calculation -I'm leaving here GOOD LUCK!!! + +------------------------------------------------------------------------------- + ORCA-CASSCF +------------------------------------------------------------------------------- + +Symmetry handling UseSym ... ON +Point group ... D2h +Used point group ... D2h +Number of irreps ... 8 + Irrep Ag has 11 SALCs (ofs= 0) #(closed)= 1 #(active)= 1 + Irrep B1g has 2 SALCs (ofs= 11) #(closed)= 0 #(active)= 0 + Irrep B2g has 2 SALCs (ofs= 13) #(closed)= 0 #(active)= 0 + Irrep B3g has 2 SALCs (ofs= 15) #(closed)= 0 #(active)= 0 + Irrep Au has 1 SALCs (ofs= 17) #(closed)= 0 #(active)= 0 + Irrep B1u has 6 SALCs (ofs= 18) #(closed)= 0 #(active)= 1 + Irrep B2u has 6 SALCs (ofs= 24) #(closed)= 0 #(active)= 1 + Irrep B3u has 6 SALCs (ofs= 30) #(closed)= 0 #(active)= 1 + Symmetries of active orbitals: + MO = 1 IRREP= 0 (Ag) + MO = 2 IRREP= 7 (B3u) + MO = 3 IRREP= 6 (B2u) + MO = 4 IRREP= 5 (B1u) + +Setting up the integral package ... done +Building the CAS space ... done (4 configurations for Mult=1 Irrep=0) + +SYSTEM-SPECIFIC SETTINGS: +Number of active electrons ... 2 +Number of active orbitals ... 4 +Total number of electrons ... 4 +Total number of orbitals ... 36 + +Determined orbital ranges: + Internal 0 - 0 ( 1 orbitals) + Active 1 - 4 ( 4 orbitals) + External 5 - 35 ( 31 orbitals) +Number of rotation parameters ... 34 + +CI-STEP: +CI strategy ... General CI +Number of symmetry/multplity blocks ... 1 +BLOCK 1 WEIGHT= 1.0000 + Multiplicity ... 1 + Irrep ... 0 (Ag) + #(Configurations) ... 4 + #(CSFs) ... 4 + #(Roots) ... 1 + ROOT=0 WEIGHT= 1.000000 + + PrintLevel ... 1 + N(GuessMat) ... 512 + MaxDim(CI) ... 10 + MaxIter(CI) ... 64 + Energy Tolerance CI ... 1.00e-09 + Residual Tolerance CI ... 1.00e-09 + Shift(CI) ... 1.00e-04 + +INTEGRAL-TRANSFORMATION-STEP: + Algorithm ... EXACT + +ORBITAL-IMPROVEMENT-STEP: + Algorithm ... SuperCI(PT) + Default Parametrization ... CAYLEY + Act-Act rotations ... depends on algorithm used + + Note: SuperCI(PT) will ignore FreezeIE, FreezeAct and FreezeGrad. In general Default settings are encouraged. + In conjunction with ShiftUp, ShiftDn or GradScaling the performance of SuperCI(PT) is less optimal. + + MaxRot ... 2.00e-01 + Max. no of vectors (DIIS) ... 15 + DThresh (cut-off) metric ... 1.00e-06 + Switch step at gradient ... 3.00e-02 + Switch step at iteration ... 50 + Switch step to ... SuperCI(PT) + +SCF-SETTINGS: + Incremental ... on + RIJCOSX approximation ... off + RI-JK approximation ... off + AO integral handling ... DIRECT + Integral Neglect Thresh ... 1.00e-12 + Primitive cutoff TCut ... 1.00e-14 + Energy convergence tolerance ... 1.00e-08 + Orbital gradient convergence ... 1.00e-05 + Max. number of iterations ... 75 + + +FINAL ORBITALS: + Active Orbitals ... natural + Internal Orbitals ... canonical + External Orbitals ... canonical + +------------------ +CAS-SCF ITERATIONS +------------------ + + +MACRO-ITERATION 1: + --- Inactive Energy E0 = -13.60390405 Eh +CI-ITERATION 0: + -14.604424915 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE + + <<<<<<<<<<<<<<<<<>>>>>>>>>>>>>>>>> + +BLOCK 1 MULT= 1 NROOTS= 1 IRREP=Ag +ROOT 0: E= -14.6044249150 Eh + 0.90756 [ 0]: 2000 + 0.03081 [ 3]: 0002 + 0.03081 [ 2]: 0020 + 0.03081 [ 1]: 0200 + + <<<<<<<<<<<<<<<<<>>>>>>>>>>>>>>>>> + + E(CAS)= -14.604424915 Eh DE= 0.000000e+00 + --- Energy gap subspaces: Ext-Act = 0.065 Act-Int = 4.462 + N(occ)= 1.81512 0.06163 0.06163 0.06163 + ||g|| = 5.129342e-01 Max(G)= 3.483484e-01 Rot=30,0 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.342426993 Max(X)(8,2) = 0.195626819 + --- SFit(Active Orbitals) + +MACRO-ITERATION 2: + --- Inactive Energy E0 = -13.61070860 Eh +CI-ITERATION 0: + -14.615891596 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -14.615891596 Eh DE= -1.146668e-02 + --- Energy gap subspaces: Ext-Act = 0.035 Act-Int = 4.444 + N(occ)= 1.80034 0.06655 0.06655 0.06655 + ||g|| = 4.643372e-02 Max(G)= 2.470462e-02 Rot=30,0 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.077239841 Max(X)(6,4) = 0.043853578 + --- SFit(Active Orbitals) + +MACRO-ITERATION 3: + --- Inactive Energy E0 = -13.61017255 Eh +CI-ITERATION 0: + -14.616467015 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -14.616467015 Eh DE= -5.754194e-04 + --- Energy gap subspaces: Ext-Act = 0.022 Act-Int = 4.437 + N(occ)= 1.80346 0.06551 0.06551 0.06551 + ||g|| = 1.014140e-02 Max(G)= 6.481003e-03 Rot=5,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.011058579 Max(X)(8,2) = 0.005760007 + --- SFit(Active Orbitals) + +MACRO-ITERATION 4: + --- Inactive Energy E0 = -13.61008825 Eh +CI-ITERATION 0: + -14.616496888 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -14.616496888 Eh DE= -2.987259e-05 + --- Energy gap subspaces: Ext-Act = 0.019 Act-Int = 4.434 + N(occ)= 1.80382 0.06539 0.06539 0.06539 + ||g|| = 7.646285e-04 Max(G)= -4.120669e-04 Rot=5,0 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.001058992 Max(X)(8,2) = -0.000448182 + --- SFit(Active Orbitals) + +MACRO-ITERATION 5: + --- Inactive Energy E0 = -13.61009983 Eh +CI-ITERATION 0: + -14.616497002 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -14.616497002 Eh DE= -1.136735e-07 + --- Energy gap subspaces: Ext-Act = 0.019 Act-Int = 4.434 + N(occ)= 1.80373 0.06542 0.06542 0.06542 + ||g|| = 2.485089e-04 Max(G)= 1.762019e-04 Rot=34,0 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.000276301 Max(X)(6,4) = 0.000144871 + --- SFit(Active Orbitals) + +MACRO-ITERATION 6: + --- Inactive Energy E0 = -13.61009524 Eh +CI-ITERATION 0: + -14.616497008 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -14.616497008 Eh DE= -6.684029e-09 + --- Energy gap subspaces: Ext-Act = 0.019 Act-Int = 4.434 + N(occ)= 1.80375 0.06542 0.06542 0.06542 + ||g|| = 1.606362e-05 Max(G)= -1.169535e-05 Rot=14,1 + ---- THE CAS-SCF ENERGY HAS CONVERGED ---- + --- FINALIZING ORBITALS --- + ---- DOING ONE FINAL ITERATION FOR PRINTING ---- + --- Forming Natural Orbitals + --- Canonicalize Internal Space + --- Canonicalize External Space + +MACRO-ITERATION 7: + --- Inactive Energy E0 = -13.61009524 Eh + --- All densities will be recomputed +CI-ITERATION 0: + -14.616497008 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -14.616497008 Eh DE= -3.907985e-14 + --- Energy gap subspaces: Ext-Act = 0.015 Act-Int = 4.434 + N(occ)= 1.80375 0.06542 0.06542 0.06542 + ||g|| = 1.604844e-05 Max(G)= 1.157495e-05 Rot=14,1 +-------------- +CASSCF RESULTS +-------------- + +Final CASSCF energy : -14.616497008 Eh -397.7351 eV + +---------------- +ORBITAL ENERGIES +---------------- + + NO OCC E(Eh) E(eV) Irrep + 0 2.0000 -4.711845 -128.2158 1-Ag + 1 1.8038 -0.277797 -7.5592 2-Ag + 2 0.0654 0.112653 3.0655 1-B3u + 3 0.0654 0.112653 3.0655 1-B2u + 4 0.0654 0.112653 3.0655 1-B1u + 5 0.0000 0.127743 3.4761 3-Ag + 6 0.0000 0.150920 4.1067 2-B1u + 7 0.0000 0.150920 4.1067 2-B3u + 8 0.0000 0.150920 4.1067 2-B2u + 9 0.0000 0.274858 7.4793 1-B3g + 10 0.0000 0.274858 7.4793 4-Ag + 11 0.0000 0.274858 7.4793 1-B2g + 12 0.0000 0.274858 7.4793 5-Ag + 13 0.0000 0.274858 7.4793 1-B1g + 14 0.0000 0.681115 18.5341 6-Ag + 15 0.0000 0.767036 20.8721 3-B1u + 16 0.0000 0.767036 20.8721 3-B3u + 17 0.0000 0.767036 20.8721 3-B2u + 18 0.0000 1.118724 30.4420 7-Ag + 19 0.0000 1.118724 30.4420 8-Ag + 20 0.0000 1.118724 30.4420 2-B2g + 21 0.0000 1.118724 30.4420 2-B1g + 22 0.0000 1.118724 30.4420 2-B3g + 23 0.0000 1.176080 32.0028 4-B2u + 24 0.0000 1.176080 32.0028 4-B1u + 25 0.0000 1.176080 32.0028 4-B3u + 26 0.0000 1.176080 32.0028 5-B1u + 27 0.0000 1.176080 32.0028 1-Au + 28 0.0000 1.176080 32.0028 5-B3u + 29 0.0000 1.176080 32.0028 5-B2u + 30 0.0000 3.007595 81.8408 9-Ag + 31 0.0000 10.933785 297.5234 6-B1u + 32 0.0000 10.933785 297.5234 6-B2u + 33 0.0000 10.933785 297.5234 6-B3u + 34 0.0000 11.951752 325.2237 10-Ag + 35 0.0000 65.244448 1775.3917 11-Ag + + +--------------------------------------------- +CAS-SCF STATES FOR BLOCK 1 MULT= 1 IRREP= Ag NROOTS= 1 +--------------------------------------------- + +ROOT 0: E= -14.6164970082 Eh + 0.90188 [ 0]: 2000 + 0.03271 [ 2]: 0020 + 0.03271 [ 3]: 0002 + 0.03271 [ 1]: 0200 + + +-------------- +DENSITY MATRIX +-------------- + + 0 1 2 3 + 0 1.803752 0.000000 0.000000 0.000000 + 1 0.000000 0.065416 0.000000 0.000000 + 2 0.000000 0.000000 0.065416 0.000000 + 3 0.000000 0.000000 0.000000 0.065416 +Trace of the electron density: 2.000000 + +----------------- +ENERGY COMPONENTS +----------------- + +One electron energy : -19.082312356 Eh -519.2561 eV +Two electron energy : 4.465815348 Eh 121.5210 eV +Nuclear repulsion energy : 0.000000000 Eh 0.0000 eV + ---------------- + -14.616497008 + +Kinetic energy : 14.616237925 Eh 397.7281 eV +Potential energy : -29.232734934 Eh -795.4632 eV +Virial ratio : -2.000017726 + ---------------- + -14.616497008 + +Core energy : -13.610095236 Eh -370.3495 eV + + +---------------------------- +LOEWDIN ORBITAL-COMPOSITIONS +---------------------------- + + 0 1 2 3 4 5 + -4.71185 -0.27780 0.11265 0.11265 0.11265 0.12774 + 2.00000 1.80375 0.06542 0.06542 0.06542 0.00000 + -------- -------- -------- -------- -------- -------- + 0 Be s 100.0 100.0 0.0 0.0 0.0 100.0 + 0 Be pz 0.0 0.0 0.0 0.0 100.0 0.0 + 0 Be px 0.0 0.0 100.0 0.0 0.0 0.0 + 0 Be py 0.0 0.0 0.0 100.0 0.0 0.0 + + 6 7 8 9 10 11 + 0.15092 0.15092 0.15092 0.27486 0.27486 0.27486 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 Be pz 100.0 0.0 0.0 0.0 0.0 0.0 + 0 Be px 0.0 100.0 0.0 0.0 0.0 0.0 + 0 Be py 0.0 0.0 100.0 0.0 0.0 0.0 + 0 Be dz2 0.0 0.0 0.0 0.0 50.8 0.0 + 0 Be dxz 0.0 0.0 0.0 0.0 0.0 100.0 + 0 Be dyz 0.0 0.0 0.0 100.0 0.0 0.0 + 0 Be dx2y2 0.0 0.0 0.0 0.0 49.2 0.0 + + 12 13 14 15 16 17 + 0.27486 0.27486 0.68111 0.76704 0.76704 0.76704 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 Be s 0.0 0.0 100.0 0.0 0.0 0.0 + 0 Be pz 0.0 0.0 0.0 100.0 0.0 0.0 + 0 Be px 0.0 0.0 0.0 0.0 100.0 0.0 + 0 Be py 0.0 0.0 0.0 0.0 0.0 100.0 + 0 Be dz2 49.2 0.0 0.0 0.0 0.0 0.0 + 0 Be dx2y2 50.8 0.0 0.0 0.0 0.0 0.0 + 0 Be dxy 0.0 100.0 0.0 0.0 0.0 0.0 + + 18 19 20 21 22 23 + 1.11872 1.11872 1.11872 1.11872 1.11872 1.17608 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 Be dz2 13.8 86.2 0.0 0.0 0.0 0.0 + 0 Be dxz 0.0 0.0 100.0 0.0 0.0 0.0 + 0 Be dyz 0.0 0.0 0.0 0.0 100.0 0.0 + 0 Be dx2y2 86.2 13.8 0.0 0.0 0.0 0.0 + 0 Be dxy 0.0 0.0 0.0 100.0 0.0 0.0 + 0 Be f-1 0.0 0.0 0.0 0.0 0.0 99.1 + 0 Be f-3 0.0 0.0 0.0 0.0 0.0 0.9 + + 24 25 26 27 28 29 + 1.17608 1.17608 1.17608 1.17608 1.17608 1.17608 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 Be f0 19.2 0.0 80.8 0.0 0.0 0.0 + 0 Be f+1 0.0 62.6 0.0 0.0 37.4 0.0 + 0 Be f-1 0.0 0.0 0.0 0.0 0.0 0.9 + 0 Be f+2 80.8 0.0 19.2 0.0 0.0 0.0 + 0 Be f-2 0.0 0.0 0.0 100.0 0.0 0.0 + 0 Be f+3 0.0 37.4 0.0 0.0 62.6 0.0 + 0 Be f-3 0.0 0.0 0.0 0.0 0.0 99.1 + + 30 31 32 33 34 35 + 3.00760 10.93379 10.93379 10.93379 11.95175 65.24445 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 Be s 100.0 0.0 0.0 0.0 100.0 100.0 + 0 Be pz 0.0 100.0 0.0 0.0 0.0 0.0 + 0 Be px 0.0 0.0 0.0 100.0 0.0 0.0 + 0 Be py 0.0 0.0 100.0 0.0 0.0 0.0 + + +---------------------------- +LOEWDIN REDUCED ACTIVE MOs +---------------------------- + + 0 1 2 3 4 5 + -4.71185 -0.27780 0.11265 0.11265 0.11265 0.12774 + 2.00000 1.80375 0.06542 0.06542 0.06542 0.00000 + -------- -------- -------- -------- -------- -------- + 0 Be s 100.0 100.0 0.0 0.0 0.0 100.0 + 0 Be pz 0.0 0.0 0.0 0.0 100.0 0.0 + 0 Be px 0.0 0.0 100.0 0.0 0.0 0.0 + 0 Be py 0.0 0.0 0.0 100.0 0.0 0.0 + +------------------------------------------------------------------------------ + ORCA POPULATION ANALYSIS +------------------------------------------------------------------------------ +Input electron density ... casscf_beryllium_atom_sym.scfp +BaseName (.gbw .S,...) ... casscf_beryllium_atom_sym + + ******************************** + * MULLIKEN POPULATION ANALYSIS * + ******************************** + +----------------------- +MULLIKEN ATOMIC CHARGES +----------------------- + 0 Be: -0.000000 +Sum of atomic charges: -0.0000000 + +-------------------------------- +MULLIKEN REDUCED ORBITAL CHARGES +-------------------------------- + 0 Bes : 3.803752 s : 3.803752 + pz : 0.065416 p : 0.196248 + px : 0.065416 + py : 0.065416 + dz2 : 0.000000 d : 0.000000 + dxz : 0.000000 + dyz : 0.000000 + dx2y2 : 0.000000 + dxy : 0.000000 + f0 : 0.000000 f : 0.000000 + f+1 : 0.000000 + f-1 : 0.000000 + f+2 : 0.000000 + f-2 : 0.000000 + f+3 : 0.000000 + f-3 : 0.000000 + + + ******************************* + * LOEWDIN POPULATION ANALYSIS * + ******************************* + +---------------------- +LOEWDIN ATOMIC CHARGES +---------------------- + 0 Be: -0.000000 + +------------------------------- +LOEWDIN REDUCED ORBITAL CHARGES +------------------------------- + 0 Bes : 3.803752 s : 3.803752 + pz : 0.065416 p : 0.196248 + px : 0.065416 + py : 0.065416 + dz2 : 0.000000 d : 0.000000 + dxz : 0.000000 + dyz : 0.000000 + dx2y2 : 0.000000 + dxy : 0.000000 + f0 : 0.000000 f : 0.000000 + f+1 : 0.000000 + f-1 : 0.000000 + f+2 : 0.000000 + f-2 : 0.000000 + f+3 : 0.000000 + f-3 : 0.000000 + + + ***************************** + * MAYER POPULATION ANALYSIS * + ***************************** + + NA - Mulliken gross atomic population + ZA - Total nuclear charge + QA - Mulliken gross atomic charge + VA - Mayer's total valence + BVA - Mayer's bonded valence + FA - Mayer's free valence + + ATOM NA ZA QA VA BVA FA + 0 Be 4.0000 4.0000 -0.0000 0.7336 0.0000 0.7336 + + + +Transition Dipole Moments (a.u.) with input orbitals: +MO 0: + MO 2: 0.093188947 ( 0.093188947, -0.000000000, 0.000000000) + MO 3: 0.093188947 ( -0.000000000, 0.093188947, -0.000000000) + MO 4: 0.093188947 ( 0.000000000, -0.000000000, 0.093188947) +MO 1: + MO 2: 1.461408146 ( 1.461408146, -0.000000000, -0.000000000) + MO 3: 1.461408146 ( -0.000000000, 1.461408146, 0.000000000) + MO 4: 1.461408146 ( -0.000000000, 0.000000000, 1.461408146) +MO 2: +MO 3: +MO 4: + newgto Be + 0 15 + 1 29646.704407000001 0.000038108224 + 2 4428.761435400000 0.000297340321 + 3 1005.470133200000 0.001564016408 + 4 284.153395780000 0.006560712877 + 5 92.504356461000 0.023217340382 + 6 33.311016058000 0.069760422481 + 7 12.911553314000 0.170883257267 + 8 5.266549736100 0.318204229410 + 9 22.995386380000 -0.000026605258 + 10 6.623635417600 -0.000260226483 + 11 2.228959500300 0.379026890564 + 12 0.953024334500 0.186086635277 + 13 0.246516024400 0.006073817016 + 14 0.101538953100 -0.011158857110 + 15 0.041551374600 -0.001939619433 + 0 15 + 1 29646.704407000001 0.000006656465 + 2 4428.761435400000 0.000051937223 + 3 1005.470133200000 0.000273190897 + 4 284.153395780000 0.001145977130 + 5 92.504356461000 0.004055434462 + 6 33.311016058000 0.012185238136 + 7 12.911553314000 0.029848632065 + 8 5.266549736100 0.055581577253 + 9 22.995386380000 0.001088706138 + 10 6.623635417600 0.010648653488 + 11 2.228959500300 0.118828786580 + 12 0.953024334500 0.107283329766 + 13 0.246516024400 -0.284089778990 + 14 0.101538953100 -0.628004193847 + 15 0.041551374600 -0.214441958372 + 1 7 + 1 14.099789445000 0.004692441533 + 2 3.180318848200 0.029430526482 + 3 0.904892205000 0.119327406656 + 4 0.304115855100 0.359106958068 + 5 0.113026066600 0.606477568734 + 6 0.042831733700 0.037784957355 + 7 6.400000000000 -0.004717453594 + end + +------------------------------------------------------------- + Forming the transition density ... done in 0.005788 sec +------------------------------------------------------------- + + + +========================================== +CASSCF UV, CD spectra and dipole moments +========================================== +------------------- +ABSORPTION SPECTRUM +------------------- + +Center of mass = ( 0.0000, 0.0000, 0.0000) +Nuclear contribution to the dipole moment = 0.000000, 0.000000, 0.000000 au + +Calculating the Dipole integrals ... done +Transforming integrals ... done +Calculating the Linear Momentum integrals ... done +Transforming integrals ... done +Calculating the Angular Momentum integrals ... done +Transforming integrals ... done + +------------------------------------------------------------------------------ + DIPOLE MOMENTS +------------------------------------------------------------------------------ + Root Block TX TY TZ |T| + (Debye) (Debye) (Debye) (Debye) +------------------------------------------------------------------------------ + 0 0 -0.00000 -0.00000 0.00000 0.00000 + +-------------- +CASSCF TIMINGS +-------------- + +Total time ... 0.7 sec +Sum of individual times ... 0.5 sec ( 74.3%) + +Calculation of AO operators + F(Core) operator ... 0.1 sec ( 16.6%) + G(Act) operator ... 0.1 sec ( 8.4%) + J(AO) operators ... 0.0 sec ( 0.0%) +Calculation of MO transformed quantities + J(MO) operators ... 0.3 sec ( 38.5%) + (pq|rs) integrals ... 0.0 sec ( 0.0%) + AO->MO one electron integrals ... 0.0 sec ( 0.1%) +Configuration interaction steps + CI-setup phase ... 0.0 sec ( 2.5%) + CI-solution phase ... 0.1 sec ( 7.1%) + Generation of densities ... 0.0 sec ( 0.0%) +Orbital improvement steps + Orbital gradient ... 0.0 sec ( 0.1%) + O(1) converger ... 0.0 sec ( 0.2%) +Properties ... 0.0 sec ( 0.8%) + SOC integral calculation ... 0.0 sec ( 0.0%) + SSC RMEs (incl. integrals) ... 0.0 sec ( 0.0%) + SOC RMEs ... 0.0 sec ( 0.0%) + +Maximum memory used throughout the entire CASSCF-calculation: 119.3 MB + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -14.616497008249 +------------------------- -------------------- + + + *************************************** + * ORCA property calculations * + *************************************** + + --------------------- + Active property flags + --------------------- + (+) Dipole Moment + + +------------------------------------------------------------------------------ + ORCA ELECTRIC PROPERTIES CALCULATION +------------------------------------------------------------------------------ + +Dipole Moment Calculation ... on +Quadrupole Moment Calculation ... off +Polarizability Calculation ... off +GBWName ... casscf_beryllium_atom_sym.gbw +Electron density ... casscf_beryllium_atom_sym.scfp +The origin for moment calculation is the CENTER OF MASS = ( 0.000000, 0.000000 0.000000) + +------------- +DIPOLE MOMENT +------------- + X Y Z +Electronic contribution: -0.00000 -0.00000 0.00000 +Nuclear contribution : 0.00000 0.00000 0.00000 + ----------------------------------------- +Total Dipole Moment : -0.00000 -0.00000 0.00000 + ----------------------------------------- +Magnitude (a.u.) : 0.00000 +Magnitude (Debye) : 0.00000 + + + +-------------------- +Rotational spectrum +-------------------- + +Rotational constants in cm-1: 0.000000 0.000000 0.000000 +Rotational constants in MHz : 0.000000 0.000000 0.000000 + + Dipole components along the rotational axes: +x,y,z [a.u.] : -0.000000 -0.000000 0.000000 +x,y,z [Debye]: -0.000000 -0.000000 0.000000 + + + +Timings for individual modules: + +Sum of individual times ... 3.826 sec (= 0.064 min) +GTO integral calculation ... 0.488 sec (= 0.008 min) 12.7 % +SCF iterations ... 0.375 sec (= 0.006 min) 9.8 % +CASSCF iterations ... 2.964 sec (= 0.049 min) 77.5 % + ****ORCA TERMINATED NORMALLY**** +TOTAL RUN TIME: 0 days 0 hours 0 minutes 3 seconds 945 msec diff --git a/ORCA/ORCA6.0/casscf_beryllium_atom_nosym.in b/ORCA/ORCA6.0/casscf_beryllium_atom_nosym.in new file mode 100644 index 0000000..b6eeada --- /dev/null +++ b/ORCA/ORCA6.0/casscf_beryllium_atom_nosym.in @@ -0,0 +1,10 @@ +! def2-qzvpp verytightscf noautostart nousesym + +%casscf + nel 2 + norb 4 + end + +* xyz 0 1 +Be 0 0 0 +* diff --git a/ORCA/ORCA6.0/casscf_beryllium_atom_nosym.out b/ORCA/ORCA6.0/casscf_beryllium_atom_nosym.out new file mode 100644 index 0000000..61b2e55 --- /dev/null +++ b/ORCA/ORCA6.0/casscf_beryllium_atom_nosym.out @@ -0,0 +1,1168 @@ + + ***************** + * O R C A * + ***************** + + #, + ### + #### + ##### + ###### + ########, + ,,################,,,,, + ,,#################################,, + ,,##########################################,, + ,#########################################, ''#####, + ,#############################################,, '####, + ,##################################################,,,,####, + ,###########'''' ''''############################### + ,#####'' ,,,,##########,,,, '''####''' '#### + ,##' ,,,,###########################,,, '## + ' ,,###'''' '''############,,, + ,,##'' '''############,,,, ,,,,,,###'' + ,#'' '''#######################''' + ' ''''####'''' + ,#######, #######, ,#######, ## + ,#' '#, ## ## ,#' '#, #''# ,####, ,####, + ## ## ## ,#' ## #' '# #' #' '# + ## ## ####### ## ,######, #####, # # + '#, ,#' ## ## '#, ,#' ,# #, #, # #, ,# + '#######' ## ## '#######' #' '# '####' # '####' + + + + ######################################################### + # -***- # + # Department of theory and spectroscopy # + # # + # Frank Neese # + # # + # Directorship, Architecture, Infrastructure # + # SHARK, DRIVERS # + # Core code/Algorithms in most modules # + # # + # Max Planck Institute fuer Kohlenforschung # + # Kaiser Wilhelm Platz 1 # + # D-45470 Muelheim/Ruhr # + # Germany # + # # + # All rights reserved # + # -***- # + ######################################################### + + + Program Version 6.0.0 - RELEASE - + + + With contributions from (in alphabetic order): + Daniel Aravena : Magnetic Suceptibility + Michael Atanasov : Ab Initio Ligand Field Theory (pilot matlab implementation) + Alexander A. Auer : GIAO ZORA, VPT2 properties, NMR spectrum + Ute Becker : All parallelization in ORCA, NUMFREQ, NUMCALC + Giovanni Bistoni : ED, misc. LED, open-shell LED, HFLD + Martin Brehm : Molecular dynamics + Dmytro Bykov : pre 5.0 version of the SCF Hessian + Marcos Casanova-Páez : Triplet and SCS-CIS(D). UHF-(DLPNO)-IP/EA/STEOM-CCSD. UHF-CVS-IP/STEOM-CCSD + Vijay G. Chilkuri : MRCI spin determinant printing, contributions to CSF-ICE + Pauline Colinet : FMM embedding + Dipayan Datta : RHF DLPNO-CCSD density + Achintya Kumar Dutta : EOM-CC, STEOM-CC + Nicolas Foglia : Exact transition moments, OPA infrastructure, MCD improvements + Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI + Miquel Garcia : C-PCM and meta-GGA Hessian, CCSD/C-PCM, Gaussian charge scheme + Tiago L. C. Gouveia : GS-ROHF, GS-ROCIS + Yang Guo : DLPNO-NEVPT2, F12-NEVPT2, CIM, IAO-localization + Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods + Ingolf Harden : AUTO-CI MPn and infrastructure + Benjamin Helmich-Paris : MC-RPA, TRAH-(SCF,CASSCF), AVAS, COSX integrals, SCF dyn. polar. + Lee Huntington : MR-EOM, pCC + Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3, EOM + Riya Kayal : Wick's Theorem for AUTO-CI, AUTO-CI UHF-CCSDT + Emily Kempfer : AUTO-CI, RHF CISDT and CCSDT + Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density, CASPT2, CASPT2-K, improved NEVPT2 + Axel Koslowski : Symmetry handling + Simone Kossmann : Meta GGA functionals, TD-DFT gradient, OOMP2, (MP2 Hessian; deprecated post 5.0) + Lucas Lang : DCDCAS + Marvin Lechner : AUTO-CI (C++ implementation), FIC-MRCC + Spencer Leger : CASSCF response + Dagmar Lenk : GEPOL surface, SMD, ORCA-2-JSON + Dimitrios Liakos : Extrapolation schemes; Compound Job, initial MDCI parallelization + Dimitrios Manganas : Further ROCIS development; embedding schemes. LFT, Crystal Embedding + Dimitrios Pantazis : SARC Basis sets + Anastasios Papadopoulos: AUTO-CI, single reference methods and gradients + Taras Petrenko : pre 6.0 DFT Hessian and TD-DFT gradient, (ASA, deprecated), ECA, 1-Electron XAS/XES, NRVS + Peter Pinski : DLPNO-MP2, DLPNO-MP2 Gradient + Christoph Reimann : Effective Core Potentials + Marius Retegan : Local ZFS, SOC + Christoph Riplinger : Optimizer, TS searches, QM/MM, DLPNO-CCSD(T), (RO)-DLPNO pert. Triples + Michael Roemelt : Original ROCIS implementation + Masaaki Saitow : Open-shell DLPNO-CCSD energy and density + Barbara Sandhoefer : DKH picture change effects + Kantharuban Sivalingam : CASSCF convergence/infrastructure, NEVPT2 and variants, FIC-MRCI + Bernardo de Souza : ESD, SOC TD-DFT + Georgi Stoychev : AutoAux, RI-MP2 NMR, DLPNO-MP2 response, X2C + Van Anh Tran : RI-MP2 g-tensors + Willem Van den Heuvel : Paramagnetic NMR + Zikuan Wang : NOTCH, Electric field optimization + Frank Wennmohs : Technical directorship and infrastructure + Hang Xu : AUTO-CI-Response properties + + + We gratefully acknowledge several colleagues who have allowed us to + interface, adapt or use parts of their codes: + Stefan Grimme, W. Hujo, H. Kruse, P. Pracht, : VdW corrections, initial TS optimization, + C. Bannwarth, S. Ehlert, DFT functionals, gCP, sTDA/sTD-DF + L. Wittmann, M. Mueller + Ed Valeev, F. Pavosevic, A. Kumar : LibInt (2-el integral package), F12 methods + Garnet Chan, S. Sharma, J. Yang, R. Olivares : DMRG + Ulf Ekstrom : XCFun DFT Library + Mihaly Kallay : mrcc (arbitrary order and MRCC methods) + Frank Weinhold : gennbo (NPA and NBO analysis) + Simon Mueller : openCOSMO-RS + Christopher J. Cramer and Donald G. Truhlar : smd solvation model + Lars Goerigk : TD-DFT with DH, B97 family of functionals + V. Asgeirsson, H. Jonsson : NEB implementation + FAccTs GmbH : IRC, NEB, NEB-TS, DLPNO-Multilevel, CI-OPT + MM, QMMM, 2- and 3-layer-ONIOM, Crystal-QMMM, + LR-CPCM, SF, NACMEs, symmetry and pop. for TD-DFT, + nearIR, NL-DFT gradient (VV10), updates on ESD, + ML-optimized integration grids, MBIS, APM, + GOAT, DOCKER, SOLVATOR, interface openCOSMO-RS + S Lehtola, MJT Oliveira, MAL Marques : LibXC Library + Liviu Ungur et al : ANISO software + + + Your calculation uses the libint2 library for the computation of 2-el integrals + For citations please refer to: http://libint.valeyev.net + + Your ORCA version has been built with support for libXC version: 6.2.2 + For citations please refer to: https://libxc.gitlab.io + + This ORCA versions uses: + CBLAS interface : Fast vector & matrix operations + LAPACKE interface : Fast linear algebra routines + SCALAPACK package : Parallel linear algebra routines + Shared memory : Shared parallel matrices + BLAS/LAPACK : OpenBLAS 0.3.27 USE64BITINT DYNAMIC_ARCH NO_AFFINITY Zen SINGLE_THREADED + Core in use : Zen + Copyright (c) 2011-2014, The OpenBLAS Project + + +================================================================================ + +----- Orbital basis set information ----- +Your calculation utilizes the basis: def2-QZVPP + F. Weigend and R. Ahlrichs, Phys. Chem. Chem. Phys. 7, 3297 (2005). + +================================================================================ + WARNINGS + Please study these warnings very carefully! +================================================================================ + + +================================================================================ + INPUT FILE +================================================================================ +NAME = casscf_beryllium_atom_nosym.in +| 1> ! def2-qzvpp verytightscf noautostart nousesym +| 2> +| 3> %casscf +| 4> nel 2 +| 5> norb 4 +| 6> end +| 7> +| 8> * xyz 0 1 +| 9> Be 0 0 0 +| 10> * +| 11> +| 12> ****END OF INPUT**** +================================================================================ + + **************************** + * Single Point Calculation * + **************************** + +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + Be 0.000000 0.000000 0.000000 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 Be 4.0000 0 9.012 0.000000 0.000000 0.000000 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + Be 0 0 0 0.000000000000 0.00000000 0.00000000 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + Be 0 0 0 0.000000000000 0.00000000 0.00000000 + +--------------------- +BASIS SET INFORMATION +--------------------- +There are 1 groups of distinct atoms + + Group 1 Type Be : 15s7p2d1f contracted to 7s4p2d1f pattern {8211111/4111/11/1} + +Atom 0Be basis set group => 1 +------------------------------------------------------------------------------ + ORCA STARTUP CALCULATIONS +------------------------------------------------------------------------------ +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021, v3 2022-2024 +------------------------------------------------------------------------------ + + +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 1 +Number of basis functions ... 36 +Number of shells ... 14 +Maximum angular momentum ... 3 +Integral batch strategy ... SHARK/LIBINT Hybrid +RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) +Printlevel ... 1 +Contraction scheme used ... SEGMENTED contraction +Prescreening option ... SCHWARTZ + Thresh ... 1.000e-12 + Tcut ... 1.000e-14 + Tpresel ... 1.000e-14 +Coulomb Range Separation ... NOT USED +Exchange Range Separation ... NOT USED +Multipole approximations ... NOT USED +Finite Nucleus Model ... NOT USED +CABS basis ... NOT available +Auxiliary Coulomb fitting basis ... NOT available +Auxiliary J/K fitting basis ... NOT available +Auxiliary Correlation fitting basis ... NOT available +Auxiliary 'external' fitting basis ... NOT available + +Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 14 +Check shell pair data ... done ( 0.0 sec) +Shell pair information +Shell pair cut-off parameter TPreSel ... 1.0e-14 +Total number of shell pairs ... 105 +Shell pairs after pre-screening ... 105 +Total number of primitive shell pairs ... 360 +Primitive shell pairs kept ... 360 + la=0 lb=0: 28 shell pairs + la=1 lb=0: 28 shell pairs + la=1 lb=1: 10 shell pairs + la=2 lb=0: 14 shell pairs + la=2 lb=1: 8 shell pairs + la=2 lb=2: 3 shell pairs + la=3 lb=0: 7 shell pairs + la=3 lb=1: 4 shell pairs + la=3 lb=2: 2 shell pairs + la=3 lb=3: 1 shell pairs + +Calculating one electron integrals ... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 0.000000000000 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 6.741e-03 +Time for diagonalization ... 0.000 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.000 sec +Total time needed ... 0.001 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-12 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit + +Total number of grid points ... 6136 +Total number of batches ... 96 +Average number of points per batch ... 63 +Average number of grid points per atom ... 6136 +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 0.1 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 15.9 MB +------------------------------------------------------------------------------- + ORCA GUESS + Start orbitals & Density for SCF / CASSCF +------------------------------------------------------------------------------- + +------------ +SCF SETTINGS +------------ +Hamiltonian: + Ab initio Hamiltonian Method .... Hartree-Fock(GTOs) + + +General Settings: + Integral files IntName .... casscf_beryllium_atom_nosym + Hartree-Fock type HFTyp .... CASSCF + Total Charge Charge .... 0 + Multiplicity Mult .... 1 + Number of Electrons NEL .... 4 + Basis Dimension Dim .... 36 + Nuclear Repulsion ENuc .... 0.0000000000 Eh + +------------------------------ +INITIAL GUESS: MODEL POTENTIAL +------------------------------ +Loading Hartree-Fock densities ... done +Calculating cut-offs ... done +Initializing the effective Hamiltonian ... done +Setting up the integral package (SHARK) ... done +Starting the Coulomb interaction ... done ( 0.0 sec) +Making the grid ... done ( 0.0 sec) +Mapping shells ... done +Starting the XC term evaluation ... done ( 0.0 sec) +Transforming the Hamiltonian ... done ( 0.0 sec) +Diagonalizing the Hamiltonian ... done ( 0.0 sec) +Back transforming the eigenvectors ... done ( 0.0 sec) +Now organizing SCF variables ... done + ------------------ + INITIAL GUESS DONE ( 0.0 sec) + ------------------ + **** ENERGY FILE WAS UPDATED (casscf_beryllium_atom_nosym.en.tmp) **** +Finished Guess after 0.0 sec +Maximum memory used throughout the entire GUESS-calculation: 5.6 MB +------------------------------------------------------------------------------- + ORCA-CASSCF +------------------------------------------------------------------------------- + +Setting up the integral package ... Building the CAS space ... done (10 configurations for Mult=1) + +SYSTEM-SPECIFIC SETTINGS: +Number of active electrons ... 2 +Number of active orbitals ... 4 +Total number of electrons ... 4 +Total number of orbitals ... 36 + +Determined orbital ranges: + Internal 0 - 0 ( 1 orbitals) + Active 1 - 4 ( 4 orbitals) + External 5 - 35 ( 31 orbitals) +Number of rotation parameters ... 159 + +CI-STEP: +CI strategy ... General CI +Number of multiplicity blocks ... 1 +BLOCK 0 WEIGHT= 1.0000 + Multiplicity ... 1 + #(Configurations) ... 10 + #(CSFs) ... 10 + #(Roots) ... 1 + ROOT=0 WEIGHT= 1.000000 + + PrintLevel ... 1 + N(GuessMat) ... 2048 + MaxDim(CI) ... 10 + MaxIter(CI) ... 64 + Energy Tolerance CI ... 1.00e-09 + Residual Tolerance CI ... 1.00e-09 + Shift(CI) ... 1.00e-04 + +INTEGRAL-TRANSFORMATION-STEP: + Algorithm ... EXACT + +ORBITAL-IMPROVEMENT-STEP: + Algorithm ... SuperCI(PT) + Default Parametrization ... CAYLEY + Act-Act rotations ... depends on algorithm used + + Note: SuperCI(PT) will ignore FreezeIE, FreezeAct and FreezeGrad. In general Default settings are encouraged. + In conjunction with ShiftUp, ShiftDn or GradScaling the performance of SuperCI(PT) is less optimal. + + MaxRot ... 2.00e-01 + Max. no of vectors (DIIS) ... 15 + DThresh (cut-off) metric ... 1.00e-06 + Switch step at gradient ... 3.00e-02 + Switch step at iteration ... 50 + Switch step to ... SuperCI(PT) + +SCF-SETTINGS: + Incremental ... on + RIJCOSX approximation ... off + RI-JK approximation ... off + AO integral handling ... DIRECT + Integral Neglect Thresh ... 1.00e-12 + Primitive cutoff TCut ... 1.00e-14 + Energy convergence tolerance ... 1.00e-08 + Orbital gradient convergence ... 1.00e-05 + Max. number of iterations ... 75 + + +FINAL ORBITALS: + Active Orbitals ... natural + Internal Orbitals ... canonical + External Orbitals ... canonical + +------------------ +CAS-SCF ITERATIONS +------------------ + + +MACRO-ITERATION 1: + --- Inactive Energy E0 = -13.60390405 Eh +CI-ITERATION 0: + -14.604424915 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE + + <<<<<<<<<<<<<<<<<>>>>>>>>>>>>>>>>> + +BLOCK 0 MULT= 1 NROOTS= 1 +ROOT 0: E= -14.6044249150 Eh + 0.90756 [ 0]: 2000 + 0.03081 [ 7]: 0020 + 0.03081 [ 4]: 0200 + 0.03081 [ 9]: 0002 + + <<<<<<<<<<<<<<<<<>>>>>>>>>>>>>>>>> + + E(CAS)= -14.604424915 Eh DE= 0.000000e+00 + --- Energy gap subspaces: Ext-Act = 0.065 Act-Int = 4.462 + N(occ)= 1.81512 0.06163 0.06163 0.06163 + ||g|| = 5.129342e-01 Max(G)= 3.483484e-01 Rot=30,0 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.342426993 Max(X)(6,3) = -0.182338003 + --- SFit(Active Orbitals) + +MACRO-ITERATION 2: + --- Inactive Energy E0 = -13.61070860 Eh +CI-ITERATION 0: + -14.615891596 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -14.615891596 Eh DE= -1.146668e-02 + --- Energy gap subspaces: Ext-Act = 0.035 Act-Int = 4.444 + N(occ)= 1.80034 0.06655 0.06655 0.06655 + ||g|| = 4.643372e-02 Max(G)= 2.470462e-02 Rot=30,0 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.077239841 Max(X)(8,3) = -0.035314357 + --- SFit(Active Orbitals) + +MACRO-ITERATION 3: + --- Inactive Energy E0 = -13.61017255 Eh +CI-ITERATION 0: + -14.616467015 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -14.616467015 Eh DE= -5.754194e-04 + --- Energy gap subspaces: Ext-Act = 0.022 Act-Int = 4.437 + N(occ)= 1.80346 0.06551 0.06551 0.06551 + ||g|| = 1.014140e-02 Max(G)= 6.481003e-03 Rot=5,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.011058579 Max(X)(7,2) = -0.004167157 + --- SFit(Active Orbitals) + +MACRO-ITERATION 4: + --- Inactive Energy E0 = -13.61008825 Eh +CI-ITERATION 0: + -14.616496888 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -14.616496888 Eh DE= -2.987259e-05 + --- Energy gap subspaces: Ext-Act = 0.019 Act-Int = 4.434 + N(occ)= 1.80382 0.06539 0.06539 0.06539 + ||g|| = 7.646285e-04 Max(G)= -4.120669e-04 Rot=5,0 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.001058992 Max(X)(7,3) = -0.000335998 + --- SFit(Active Orbitals) + +MACRO-ITERATION 5: + --- Inactive Energy E0 = -13.61009983 Eh +CI-ITERATION 0: + -14.616497002 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -14.616497002 Eh DE= -1.136735e-07 + --- Energy gap subspaces: Ext-Act = 0.019 Act-Int = 4.434 + N(occ)= 1.80373 0.06542 0.06542 0.06542 + ||g|| = 2.485089e-04 Max(G)= 1.762019e-04 Rot=34,0 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.000276301 Max(X)(8,3) = 0.000129868 + --- SFit(Active Orbitals) + +MACRO-ITERATION 6: + --- Inactive Energy E0 = -13.61009524 Eh +CI-ITERATION 0: + -14.616497008 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -14.616497008 Eh DE= -6.684045e-09 + --- Energy gap subspaces: Ext-Act = 0.019 Act-Int = 4.434 + N(occ)= 1.80375 0.06542 0.06542 0.06542 + ||g|| = 1.606362e-05 Max(G)= 1.169535e-05 Rot=14,1 + ---- THE CAS-SCF ENERGY HAS CONVERGED ---- + --- FINALIZING ORBITALS --- + ---- DOING ONE FINAL ITERATION FOR PRINTING ---- + --- Canonicalize Internal Space + --- Canonicalize External Space + +MACRO-ITERATION 7: + --- Inactive Energy E0 = -13.61009524 Eh + --- All densities will be recomputed +CI-ITERATION 0: + -14.616497008 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -14.616497008 Eh DE= -8.881784e-15 + --- Energy gap subspaces: Ext-Act = 0.015 Act-Int = 4.434 + N(occ)= 1.80375 0.06542 0.06542 0.06542 + ||g|| = 1.606362e-05 Max(G)= -1.157495e-05 Rot=14,1 +-------------- +CASSCF RESULTS +-------------- + +Final CASSCF energy : -14.616497008 Eh -397.7351 eV + +---------------- +ORBITAL ENERGIES +---------------- + + NO OCC E(Eh) E(eV) + 0 2.0000 -4.711845 -128.2158 + 1 1.8038 -0.277797 -7.5592 + 2 0.0654 0.112653 3.0655 + 3 0.0654 0.112653 3.0655 + 4 0.0654 0.112653 3.0655 + 5 0.0000 0.127743 3.4761 + 6 0.0000 0.150920 4.1067 + 7 0.0000 0.150920 4.1067 + 8 0.0000 0.150920 4.1067 + 9 0.0000 0.274858 7.4793 + 10 0.0000 0.274858 7.4793 + 11 0.0000 0.274858 7.4793 + 12 0.0000 0.274858 7.4793 + 13 0.0000 0.274858 7.4793 + 14 0.0000 0.681115 18.5341 + 15 0.0000 0.767036 20.8721 + 16 0.0000 0.767036 20.8721 + 17 0.0000 0.767036 20.8721 + 18 0.0000 1.118724 30.4420 + 19 0.0000 1.118724 30.4420 + 20 0.0000 1.118724 30.4420 + 21 0.0000 1.118724 30.4420 + 22 0.0000 1.118724 30.4420 + 23 0.0000 1.176080 32.0028 + 24 0.0000 1.176080 32.0028 + 25 0.0000 1.176080 32.0028 + 26 0.0000 1.176080 32.0028 + 27 0.0000 1.176080 32.0028 + 28 0.0000 1.176080 32.0028 + 29 0.0000 1.176080 32.0028 + 30 0.0000 3.007595 81.8408 + 31 0.0000 10.933785 297.5234 + 32 0.0000 10.933785 297.5234 + 33 0.0000 10.933785 297.5234 + 34 0.0000 11.951752 325.2237 + 35 0.0000 65.244448 1775.3917 + + +--------------------------------------------- +CAS-SCF STATES FOR BLOCK 0 MULT= 1 NROOTS= 1 +--------------------------------------------- + +ROOT 0: E= -14.6164970082 Eh + 0.90188 [ 0]: 2000 + 0.03271 [ 9]: 0002 + 0.03271 [ 7]: 0020 + 0.03271 [ 4]: 0200 + + +-------------- +DENSITY MATRIX +-------------- + + 0 1 2 3 + 0 1.803752 -0.000000 0.000000 0.000000 + 1 -0.000000 0.065416 -0.000000 0.000000 + 2 0.000000 -0.000000 0.065416 -0.000000 + 3 0.000000 0.000000 -0.000000 0.065416 +Trace of the electron density: 2.000000 + +----------------- +ENERGY COMPONENTS +----------------- + +One electron energy : -19.082312356 Eh -519.2561 eV +Two electron energy : 4.465815348 Eh 121.5210 eV +Nuclear repulsion energy : 0.000000000 Eh 0.0000 eV + ---------------- + -14.616497008 + +Kinetic energy : 14.616237925 Eh 397.7281 eV +Potential energy : -29.232734934 Eh -795.4632 eV +Virial ratio : -2.000017726 + ---------------- + -14.616497008 + +Core energy : -13.610095236 Eh -370.3495 eV + + +---------------------------- +LOEWDIN ORBITAL-COMPOSITIONS +---------------------------- + + 0 1 2 3 4 5 + -4.71185 -0.27780 0.11265 0.11265 0.11265 0.12774 + 2.00000 1.80375 0.06542 0.06542 0.06542 0.00000 + -------- -------- -------- -------- -------- -------- + 0 Be s 100.0 100.0 0.0 0.0 0.0 100.0 + 0 Be pz 0.0 0.0 29.5 65.8 4.7 0.0 + 0 Be px 0.0 0.0 0.3 5.0 94.7 0.0 + 0 Be py 0.0 0.0 70.2 29.2 0.6 0.0 + + 6 7 8 9 10 11 + 0.15092 0.15092 0.15092 0.27486 0.27486 0.27486 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 Be pz 4.3 64.9 30.7 0.0 0.0 0.0 + 0 Be px 49.1 7.4 43.4 0.0 0.0 0.0 + 0 Be py 46.5 27.6 25.8 0.0 0.0 0.0 + 0 Be dz2 0.0 0.0 0.0 25.3 3.9 16.2 + 0 Be dxz 0.0 0.0 0.0 34.5 26.1 6.9 + 0 Be dyz 0.0 0.0 0.0 34.4 61.3 0.0 + 0 Be dx2y2 0.0 0.0 0.0 4.2 1.8 41.4 + 0 Be dxy 0.0 0.0 0.0 1.5 6.9 35.4 + + 12 13 14 15 16 17 + 0.27486 0.27486 0.68111 0.76704 0.76704 0.76704 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 Be s 0.0 0.0 100.0 0.0 0.0 0.0 + 0 Be pz 0.0 0.0 0.0 84.4 0.2 15.4 + 0 Be px 0.0 0.0 0.0 8.7 54.4 37.0 + 0 Be py 0.0 0.0 0.0 6.9 45.5 47.6 + 0 Be dz2 50.3 4.3 0.0 0.0 0.0 0.0 + 0 Be dxz 24.3 8.1 0.0 0.0 0.0 0.0 + 0 Be dyz 3.2 1.0 0.0 0.0 0.0 0.0 + 0 Be dx2y2 13.4 39.1 0.0 0.0 0.0 0.0 + 0 Be dxy 8.8 47.4 0.0 0.0 0.0 0.0 + + 18 19 20 21 22 23 + 1.11872 1.11872 1.11872 1.11872 1.11872 1.17608 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 Be dz2 12.3 1.9 11.2 68.1 6.5 0.0 + 0 Be dxz 66.1 7.5 6.4 2.6 17.4 0.0 + 0 Be dyz 7.5 85.1 5.7 1.7 0.0 0.0 + 0 Be dx2y2 1.2 4.1 38.3 0.4 56.0 0.0 + 0 Be dxy 12.8 1.4 38.5 27.3 20.0 0.0 + 0 Be f+1 0.0 0.0 0.0 0.0 0.0 60.6 + 0 Be f-1 0.0 0.0 0.0 0.0 0.0 0.6 + 0 Be f+2 0.0 0.0 0.0 0.0 0.0 0.4 + 0 Be f-2 0.0 0.0 0.0 0.0 0.0 0.9 + 0 Be f+3 0.0 0.0 0.0 0.0 0.0 36.5 + 0 Be f-3 0.0 0.0 0.0 0.0 0.0 1.0 + + 24 25 26 27 28 29 + 1.17608 1.17608 1.17608 1.17608 1.17608 1.17608 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 Be f0 6.8 18.0 39.2 23.3 8.2 4.4 + 0 Be f+1 19.2 2.6 3.4 2.2 6.3 5.7 + 0 Be f-1 0.5 10.6 0.2 17.8 51.3 19.0 + 0 Be f+2 34.9 23.5 12.5 0.9 13.3 14.6 + 0 Be f-2 5.9 5.1 44.2 21.1 9.7 13.1 + 0 Be f+3 32.5 16.0 0.4 1.1 6.9 6.6 + 0 Be f-3 0.2 24.2 0.1 33.6 4.4 36.7 + + 30 31 32 33 34 35 + 3.00760 10.93379 10.93379 10.93379 11.95175 65.24445 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 Be s 100.0 0.0 0.0 0.0 100.0 100.0 + 0 Be pz 0.0 93.8 2.1 4.2 0.0 0.0 + 0 Be px 0.0 4.4 0.0 95.6 0.0 0.0 + 0 Be py 0.0 1.9 97.9 0.2 0.0 0.0 + + +---------------------------- +LOEWDIN REDUCED ACTIVE MOs +---------------------------- + + 0 1 2 3 4 5 + -4.71185 -0.27780 0.11265 0.11265 0.11265 0.12774 + 2.00000 1.80375 0.06542 0.06542 0.06542 0.00000 + -------- -------- -------- -------- -------- -------- + 0 Be s 100.0 100.0 0.0 0.0 0.0 100.0 + 0 Be pz 0.0 0.0 29.5 65.8 4.7 0.0 + 0 Be px 0.0 0.0 0.3 5.0 94.7 0.0 + 0 Be py 0.0 0.0 70.2 29.2 0.6 0.0 + +------------------------------------------------------------------------------ + ORCA POPULATION ANALYSIS +------------------------------------------------------------------------------ +Input electron density ... casscf_beryllium_atom_nosym.scfp +BaseName (.gbw .S,...) ... casscf_beryllium_atom_nosym + + ******************************** + * MULLIKEN POPULATION ANALYSIS * + ******************************** + +----------------------- +MULLIKEN ATOMIC CHARGES +----------------------- + 0 Be: -0.000000 +Sum of atomic charges: -0.0000000 + +-------------------------------- +MULLIKEN REDUCED ORBITAL CHARGES +-------------------------------- + 0 Bes : 3.803752 s : 3.803752 + pz : 0.065416 p : 0.196248 + px : 0.065416 + py : 0.065416 + dz2 : 0.000000 d : 0.000000 + dxz : 0.000000 + dyz : 0.000000 + dx2y2 : 0.000000 + dxy : 0.000000 + f0 : 0.000000 f : 0.000000 + f+1 : 0.000000 + f-1 : 0.000000 + f+2 : 0.000000 + f-2 : 0.000000 + f+3 : 0.000000 + f-3 : 0.000000 + + + ******************************* + * LOEWDIN POPULATION ANALYSIS * + ******************************* + +---------------------- +LOEWDIN ATOMIC CHARGES +---------------------- + 0 Be: 0.000000 + +------------------------------- +LOEWDIN REDUCED ORBITAL CHARGES +------------------------------- + 0 Bes : 3.803752 s : 3.803752 + pz : 0.065416 p : 0.196248 + px : 0.065416 + py : 0.065416 + dz2 : 0.000000 d : 0.000000 + dxz : 0.000000 + dyz : 0.000000 + dx2y2 : 0.000000 + dxy : 0.000000 + f0 : 0.000000 f : 0.000000 + f+1 : 0.000000 + f-1 : 0.000000 + f+2 : 0.000000 + f-2 : 0.000000 + f+3 : 0.000000 + f-3 : 0.000000 + + + ***************************** + * MAYER POPULATION ANALYSIS * + ***************************** + + NA - Mulliken gross atomic population + ZA - Total nuclear charge + QA - Mulliken gross atomic charge + VA - Mayer's total valence + BVA - Mayer's bonded valence + FA - Mayer's free valence + + ATOM NA ZA QA VA BVA FA + 0 Be 4.0000 4.0000 -0.0000 0.7336 0.0000 0.7336 + + => No bond orders to print + +Transition Dipole Moments (a.u.) with input orbitals: +MO 0: + MO 2: 0.093188947 ( -0.005223249, -0.078065689, 0.050622581) + MO 3: 0.093188947 ( 0.020823927, -0.050396946, -0.075569118) + MO 4: 0.093188947 ( 0.090682201, 0.007076425, 0.020269250) +MO 1: + MO 2: 1.461408146 ( 0.081912061, 1.224242120, -0.793873677) + MO 3: 1.461408146 ( -0.326565088, 0.790335235, 1.185090388) + MO 4: 1.461408146 ( -1.422096841, -0.110973948, -0.317866522) +MO 2: +MO 3: +MO 4: + newgto Be + 0 15 + 1 29646.704407000001 0.000038108224 + 2 4428.761435400000 0.000297340321 + 3 1005.470133200000 0.001564016408 + 4 284.153395780000 0.006560712877 + 5 92.504356461000 0.023217340382 + 6 33.311016058000 0.069760422481 + 7 12.911553314000 0.170883257267 + 8 5.266549736100 0.318204229410 + 9 22.995386380000 -0.000026605258 + 10 6.623635417600 -0.000260226483 + 11 2.228959500300 0.379026890564 + 12 0.953024334500 0.186086635277 + 13 0.246516024400 0.006073817016 + 14 0.101538953100 -0.011158857110 + 15 0.041551374600 -0.001939619433 + 0 15 + 1 29646.704407000001 0.000006656465 + 2 4428.761435400000 0.000051937223 + 3 1005.470133200000 0.000273190897 + 4 284.153395780000 0.001145977130 + 5 92.504356461000 0.004055434462 + 6 33.311016058000 0.012185238136 + 7 12.911553314000 0.029848632065 + 8 5.266549736100 0.055581577253 + 9 22.995386380000 0.001088706138 + 10 6.623635417600 0.010648653488 + 11 2.228959500300 0.118828786580 + 12 0.953024334500 0.107283329766 + 13 0.246516024400 -0.284089778990 + 14 0.101538953100 -0.628004193847 + 15 0.041551374600 -0.214441958372 + 1 7 + 1 14.099789445000 0.004692441533 + 2 3.180318848200 0.029430526482 + 3 0.904892205000 0.119327406656 + 4 0.304115855100 0.359106958068 + 5 0.113026066600 0.606477568734 + 6 0.042831733700 0.037784957355 + 7 6.400000000000 -0.004717453594 + end + +------------------------------------------------------------- + Forming the transition density ... done in 0.0 sec +------------------------------------------------------------- +Memory for address arrays ... done +Make address arrays ... done +Memory for buffers ... done +Setting up spin-function prototypes ... (MAXOPEN=2) 0 2 4 done +Trivial cases - DOMO's ... done ( 0.0 MB) +Number of open shells ... 0 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Number of open shells ... 2 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Coupling container construction done + +-------------- +CASSCF TIMINGS +-------------- + +Total time ... 0.2 sec +Sum of individual times ... 0.2 sec ( 77.6%) + +Calculation of AO operators + F(Core) operator ... 0.0 sec ( 12.8%) + G(Act) operator ... 0.0 sec ( 20.1%) +Calculation of MO transformed quantities + J(MO) operators ... 0.1 sec ( 38.8%) + AO->MO one electron integrals ... 0.0 sec ( 0.1%) +Configuration interaction steps + CI-setup phase ... 0.0 sec ( 0.6%) + CI-solution phase ... 0.0 sec ( 4.1%) + Generation of densities ... 0.0 sec ( 0.1%) +Orbital improvement steps + Orbital gradient ... 0.0 sec ( 0.3%) + O(1) converger ... 0.0 sec ( 0.4%) +CPCM steps + Total CPCM time ... 0.0 sec ( 0.2%) +Properties ... 0.0 sec ( 0.1%) + SOC integral calculation ... 0.0 sec ( 0.0%) + SSC RMEs (incl. integrals) ... 0.0 sec ( 0.0%) + SOC RMEs ... 0.0 sec ( 0.0%) + +Maximum memory used throughout the entire CASSCF-calculation: 37.8 MB + +------------------------------------------------------------------------------ + ORCA PROPERTY INTEGRAL CALCULATIONS +------------------------------------------------------------------------------ + +GBWName ... casscf_beryllium_atom_nosym.gbw +Number of atoms ... 1 +Number of basis functions ... 36 +Max core memory ... 1024 MB + +Dipole integrals ... YES +Quadrupole integrals ... NO +Linear momentum integrals ... NO +Angular momentum integrals ... YES +Higher moments length integrals ... NO +Higher moments velocity integrals ... NO +Kinetic energy integrals ... NO +GIAO right hand sides ... NO +GIAO dipole derivative integrals ... NO +SOC integrals ... NO +EPR diamagnetic integrals (GIAO) ... NO +EPR gauge integrals ... NO +Field gradient integrals ... NO ( 0 nuclei) +Spin-dipole/Fermi contact integrals ... NO ( 0 nuclei) +Contact density integrals ... NO ( 0 nuclei) +Nucleus-orbit integrals ... NO ( 0 nuclei) +Geometric perturbations ... NO ( 1 nuclei) + +Choice of electric origin ... Center of mass +Position of electric origin ... ( 0.0000, 0.0000, 0.0000) +Choice of magnetic origin ... GIAO +Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) + +Calculating integrals ... Electric Dipole (Length) done ( 0.0 sec) +Calculating integrals ... Angular Momentum (ElOri) done ( 0.0 sec) + +Property integrals calculated in 0.0 sec + +Maximum memory used throughout the entire PROPINT-calculation: 5.7 MB +------------------------------------------------------------------------------- + ORCA-CASSCF +------------------------------------------------------------------------------- + +Setting up the integral package ... done + + +========================================== +CASSCF UV, CD spectra and dipole moments +========================================== +Calculating Transition_Moments ... + +-------------- +CASSCF TIMINGS +-------------- + +Total time ... 0.0 sec +Sum of individual times ... 0.0 sec ( 98.5%) + +Calculation of AO operators +Calculation of MO transformed quantities +Configuration interaction steps + CI-setup phase ... 0.0 sec ( 98.5%) +Orbital improvement steps +Properties ... 0.0 sec ( 0.0%) + SOC integral calculation ... 0.0 sec ( 0.0%) + SSC RMEs (incl. integrals) ... 0.0 sec ( 0.0%) + SOC RMEs ... 0.0 sec ( 0.0%) + +Maximum memory used throughout the entire CASSCF-calculation: 25.3 MB + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -14.616497008249 +------------------------- -------------------- + + +------------------------------------------------------------------------------ + ORCA PROPERTY CALCULATIONS +------------------------------------------------------------------------------ + +GBWName ... casscf_beryllium_atom_nosym.gbw +Number of atoms ... 1 +Number of basis functions ... 36 +Max core memory ... 1024 MB + +Electric properties: +Dipole moment ... YES +Quadrupole moment ... NO +Static polarizability (Dipole/Dipole) ... NO +Static polarizability (Dipole/Quad.) ... NO +Static polarizability (Quad./Quad.) ... NO +Static polarizability (Velocity) ... NO + +Atomic electric properties: +Dipole moment ... NO +Quadrupole moment ... NO +Static polarizability ... NO + +Choice of electric origin ... Center of mass +Position of electric origin ... 0.000000 0.000000 0.000000 + +General magnetic properties: +Magnetizability ... NO + +EPR properties: +g-Tensor (aka g-matrix) ... NO +Zero-Field splitting spin-orbit ... NO +Zero-field splitting spin-spin ... NO +Hyperfine couplings ... NO ( 0 nuclei) +Quadrupole couplings ... NO ( 0 nuclei) +Contact density ... NO ( 0 nuclei) + +NMR properties: +Chemical shifts ... NO ( 0 nuclei) +Spin-rotation constants ... NO ( 0 nuclei) +Spin-spin couplings ... NO ( 0 nuclei, 0 pairs) + +Choice of magnetic origin ... GIAO +Position of magnetic origin ... 0.000000 0.000000 0.000000 + +Properties with geometric perturbations: +SCF Hessian ... NO +IR spectrum ... NO +VCD spectrum ... NO +X-ray spectroscopy properties: +SCF XES/XAS/RIXS spectra ... NO + + +------------- +DIPOLE MOMENT +------------- + +Method : CASSCF +Type of density : Electron Density +Level : Relaxed density +State : 0 +Multiplicity : 1 +Irrep : 0 +Energy : -14.6164970082491283 Eh +Relativity type : +Basis : AO + X Y Z +Electronic contribution: 0.000000000 -0.000000000 -0.000000000 +Nuclear contribution : 0.000000000 0.000000000 0.000000000 + ----------------------------------------- +Total Dipole Moment : 0.000000000 -0.000000000 -0.000000000 + ----------------------------------------- +Magnitude (a.u.) : 0.000000000 +Magnitude (Debye) : 0.000000000 + + + +-------------------- +Rotational spectrum +-------------------- + +Rotational constants in cm-1: 0.000000 0.000000 0.000000 +Rotational constants in MHz : 0.000000 0.000000 0.000000 + +Dipole components along the rotational axes: +x,y,z [a.u.] : 0.000000 -0.000000 -0.000000 +x,y,z [Debye]: 0.000000 -0.000000 -0.000000 + + + +Dipole moment calculation done in 0.0 sec + +Maximum memory used throughout the entire PROP-calculation: 2.3 MB + +-------------------------------- +SUGGESTED CITATIONS FOR THIS RUN +-------------------------------- + +Below you find a list of papers that are relevant to this ORCA run +We neither can nor want to force you to cite these papers, but we appreciate if you do +You receive ORCA, which is the product of decades of hard work by many enthusiastic individuals, for free +The only thing we kindly ask in return is that you cite our papers, +We deeply appreciate it, if you show your appreciation for ORCA by not just citing the generic ORCA reference. + +Please note that relegating all ORCA citations to the supporting information does *not* help us. +SI sections are not indexed - citations you put there will not count into any citation statistics +But we need these citations in order to attract the funding resources that allow us to do what we are doing + +Therefore, if you are a happy ORCA user, please consider citing a few of the papers listed below in the main body of your paper + +In addition to the list printed below, the program has created the file casscf_beryllium_atom_nosym.bibtex that contains the list in bibtex format +You can import this file easily into all common literature databanks and citation aid programs + + +List of essential papers. We consider these as the minimum necessary citations + + 1. Neese,F. + Software update: the ORCA program system, version 5.0 + WIRES Comput. Molec. Sci., 2022 12(1)e1606 + doi.org/10.1002/wcms.1606 + +List of papers to cite with high priority. The work reported in these papers was absolutely +necessary for this run to complete. +Our perspective: the developers of density functionals and basis sets usually get cited in chemistry papers +Good! But without the algorithms to do something with them, the functionals or basis sets would not do anything. +Hence, in our opinion, the algorithm design and method developments papers are equally worthy of getting cited + + 1. Kollmar,C.; Sivalingam,K.; Helmich-Paris,B.; Angeli,C.; Neese,F. + A perturbation-based super-CI approach for the orbital optimization of a CASSCF wave function + J. Comput. Chem., 2019 40 1463-1470 + doi.org/10.1002/jcc.25801 + 2. Neese,F. + The SHARK Integral Generation and Digestion System + J. Comp. Chem., 2022 1-16 + doi.org/10.1002/jcc.26942 + 3. Ugandi,M.; Roemelt,M. + A recursive formulation of one-electron coupling coefficients for spin-adapted configuration interaction calculations featuring many unpaired electrons + Int. J. Quantum Chem., 2023 123 e27045 + doi.org/10.1002/qua.27045 + +List of suggested additional citations. These are papers that are important in the 'surrounding' of +of this run, or papers that preceded the highly important papers. If you like your results we are grateful for a citation. + + 1. Neese,F. + The ORCA program system + WIRES Comput. Molec. Sci., 2012 2(1)73-78 + doi.org/10.1002/wcms.81 + 2. Neese,F. + Software update: the ORCA program system, version 4.0 + WIRES Comput. Molec. Sci., 2018 8(1)1-6 + doi.org/10.1002/wcms.1327 + 3. Neese,F.; Wennmohs,F.; Becker,U.; Riplinger,C. + The ORCA quantum chemistry program package + J. Chem. Phys., 2020 152 Art. No. L224108 + doi.org/10.1063/5.0004608 + +List of optional additional citations + + 1. Neese,F. + Approximate second-order SCF convergence for spin unrestricted wavefunctions + Chem. Phys. Lett., 2000 325(1-3)93-98 + doi.org/10.1016/s0009-2614(00)00662-x + +Timings for individual modules: + +Sum of individual times ... 0.556 sec (= 0.009 min) +Startup calculation ... 0.083 sec (= 0.001 min) 14.8 % +SCF iterations ... 0.056 sec (= 0.001 min) 10.0 % +CASSCF iterations ... 0.345 sec (= 0.006 min) 62.1 % +Property integrals ... 0.038 sec (= 0.001 min) 6.8 % +Property calculations ... 0.035 sec (= 0.001 min) 6.3 % + ****ORCA TERMINATED NORMALLY**** +TOTAL RUN TIME: 0 days 0 hours 0 minutes 0 seconds 615 msec diff --git a/ORCA/ORCA6.0/casscf_beryllium_atom_sym.in b/ORCA/ORCA6.0/casscf_beryllium_atom_sym.in new file mode 100644 index 0000000..74ad8e9 --- /dev/null +++ b/ORCA/ORCA6.0/casscf_beryllium_atom_sym.in @@ -0,0 +1,10 @@ +! def2-qzvpp verytightscf noautostart usesym + +%casscf + nel 2 + norb 4 + end + +* xyz 0 1 +Be 0 0 0 +* diff --git a/ORCA/ORCA6.0/casscf_beryllium_atom_sym.out b/ORCA/ORCA6.0/casscf_beryllium_atom_sym.out new file mode 100644 index 0000000..a750b5f --- /dev/null +++ b/ORCA/ORCA6.0/casscf_beryllium_atom_sym.out @@ -0,0 +1,1232 @@ + + ***************** + * O R C A * + ***************** + + #, + ### + #### + ##### + ###### + ########, + ,,################,,,,, + ,,#################################,, + ,,##########################################,, + ,#########################################, ''#####, + ,#############################################,, '####, + ,##################################################,,,,####, + ,###########'''' ''''############################### + ,#####'' ,,,,##########,,,, '''####''' '#### + ,##' ,,,,###########################,,, '## + ' ,,###'''' '''############,,, + ,,##'' '''############,,,, ,,,,,,###'' + ,#'' '''#######################''' + ' ''''####'''' + ,#######, #######, ,#######, ## + ,#' '#, ## ## ,#' '#, #''# ,####, ,####, + ## ## ## ,#' ## #' '# #' #' '# + ## ## ####### ## ,######, #####, # # + '#, ,#' ## ## '#, ,#' ,# #, #, # #, ,# + '#######' ## ## '#######' #' '# '####' # '####' + + + + ######################################################### + # -***- # + # Department of theory and spectroscopy # + # # + # Frank Neese # + # # + # Directorship, Architecture, Infrastructure # + # SHARK, DRIVERS # + # Core code/Algorithms in most modules # + # # + # Max Planck Institute fuer Kohlenforschung # + # Kaiser Wilhelm Platz 1 # + # D-45470 Muelheim/Ruhr # + # Germany # + # # + # All rights reserved # + # -***- # + ######################################################### + + + Program Version 6.0.0 - RELEASE - + + + With contributions from (in alphabetic order): + Daniel Aravena : Magnetic Suceptibility + Michael Atanasov : Ab Initio Ligand Field Theory (pilot matlab implementation) + Alexander A. Auer : GIAO ZORA, VPT2 properties, NMR spectrum + Ute Becker : All parallelization in ORCA, NUMFREQ, NUMCALC + Giovanni Bistoni : ED, misc. LED, open-shell LED, HFLD + Martin Brehm : Molecular dynamics + Dmytro Bykov : pre 5.0 version of the SCF Hessian + Marcos Casanova-Páez : Triplet and SCS-CIS(D). UHF-(DLPNO)-IP/EA/STEOM-CCSD. UHF-CVS-IP/STEOM-CCSD + Vijay G. Chilkuri : MRCI spin determinant printing, contributions to CSF-ICE + Pauline Colinet : FMM embedding + Dipayan Datta : RHF DLPNO-CCSD density + Achintya Kumar Dutta : EOM-CC, STEOM-CC + Nicolas Foglia : Exact transition moments, OPA infrastructure, MCD improvements + Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI + Miquel Garcia : C-PCM and meta-GGA Hessian, CCSD/C-PCM, Gaussian charge scheme + Tiago L. C. Gouveia : GS-ROHF, GS-ROCIS + Yang Guo : DLPNO-NEVPT2, F12-NEVPT2, CIM, IAO-localization + Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods + Ingolf Harden : AUTO-CI MPn and infrastructure + Benjamin Helmich-Paris : MC-RPA, TRAH-(SCF,CASSCF), AVAS, COSX integrals, SCF dyn. polar. + Lee Huntington : MR-EOM, pCC + Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3, EOM + Riya Kayal : Wick's Theorem for AUTO-CI, AUTO-CI UHF-CCSDT + Emily Kempfer : AUTO-CI, RHF CISDT and CCSDT + Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density, CASPT2, CASPT2-K, improved NEVPT2 + Axel Koslowski : Symmetry handling + Simone Kossmann : Meta GGA functionals, TD-DFT gradient, OOMP2, (MP2 Hessian; deprecated post 5.0) + Lucas Lang : DCDCAS + Marvin Lechner : AUTO-CI (C++ implementation), FIC-MRCC + Spencer Leger : CASSCF response + Dagmar Lenk : GEPOL surface, SMD, ORCA-2-JSON + Dimitrios Liakos : Extrapolation schemes; Compound Job, initial MDCI parallelization + Dimitrios Manganas : Further ROCIS development; embedding schemes. LFT, Crystal Embedding + Dimitrios Pantazis : SARC Basis sets + Anastasios Papadopoulos: AUTO-CI, single reference methods and gradients + Taras Petrenko : pre 6.0 DFT Hessian and TD-DFT gradient, (ASA, deprecated), ECA, 1-Electron XAS/XES, NRVS + Peter Pinski : DLPNO-MP2, DLPNO-MP2 Gradient + Christoph Reimann : Effective Core Potentials + Marius Retegan : Local ZFS, SOC + Christoph Riplinger : Optimizer, TS searches, QM/MM, DLPNO-CCSD(T), (RO)-DLPNO pert. Triples + Michael Roemelt : Original ROCIS implementation + Masaaki Saitow : Open-shell DLPNO-CCSD energy and density + Barbara Sandhoefer : DKH picture change effects + Kantharuban Sivalingam : CASSCF convergence/infrastructure, NEVPT2 and variants, FIC-MRCI + Bernardo de Souza : ESD, SOC TD-DFT + Georgi Stoychev : AutoAux, RI-MP2 NMR, DLPNO-MP2 response, X2C + Van Anh Tran : RI-MP2 g-tensors + Willem Van den Heuvel : Paramagnetic NMR + Zikuan Wang : NOTCH, Electric field optimization + Frank Wennmohs : Technical directorship and infrastructure + Hang Xu : AUTO-CI-Response properties + + + We gratefully acknowledge several colleagues who have allowed us to + interface, adapt or use parts of their codes: + Stefan Grimme, W. Hujo, H. Kruse, P. Pracht, : VdW corrections, initial TS optimization, + C. Bannwarth, S. Ehlert, DFT functionals, gCP, sTDA/sTD-DF + L. Wittmann, M. Mueller + Ed Valeev, F. Pavosevic, A. Kumar : LibInt (2-el integral package), F12 methods + Garnet Chan, S. Sharma, J. Yang, R. Olivares : DMRG + Ulf Ekstrom : XCFun DFT Library + Mihaly Kallay : mrcc (arbitrary order and MRCC methods) + Frank Weinhold : gennbo (NPA and NBO analysis) + Simon Mueller : openCOSMO-RS + Christopher J. Cramer and Donald G. Truhlar : smd solvation model + Lars Goerigk : TD-DFT with DH, B97 family of functionals + V. Asgeirsson, H. Jonsson : NEB implementation + FAccTs GmbH : IRC, NEB, NEB-TS, DLPNO-Multilevel, CI-OPT + MM, QMMM, 2- and 3-layer-ONIOM, Crystal-QMMM, + LR-CPCM, SF, NACMEs, symmetry and pop. for TD-DFT, + nearIR, NL-DFT gradient (VV10), updates on ESD, + ML-optimized integration grids, MBIS, APM, + GOAT, DOCKER, SOLVATOR, interface openCOSMO-RS + S Lehtola, MJT Oliveira, MAL Marques : LibXC Library + Liviu Ungur et al : ANISO software + + + Your calculation uses the libint2 library for the computation of 2-el integrals + For citations please refer to: http://libint.valeyev.net + + Your ORCA version has been built with support for libXC version: 6.2.2 + For citations please refer to: https://libxc.gitlab.io + + This ORCA versions uses: + CBLAS interface : Fast vector & matrix operations + LAPACKE interface : Fast linear algebra routines + SCALAPACK package : Parallel linear algebra routines + Shared memory : Shared parallel matrices + BLAS/LAPACK : OpenBLAS 0.3.27 USE64BITINT DYNAMIC_ARCH NO_AFFINITY Zen SINGLE_THREADED + Core in use : Zen + Copyright (c) 2011-2014, The OpenBLAS Project + + +================================================================================ + +----- Orbital basis set information ----- +Your calculation utilizes the basis: def2-QZVPP + F. Weigend and R. Ahlrichs, Phys. Chem. Chem. Phys. 7, 3297 (2005). + +================================================================================ + WARNINGS + Please study these warnings very carefully! +================================================================================ + + +================================================================================ + INPUT FILE +================================================================================ +NAME = casscf_beryllium_atom_sym.in +| 1> ! def2-qzvpp verytightscf noautostart usesym +| 2> +| 3> %casscf +| 4> nel 2 +| 5> norb 4 +| 6> end +| 7> +| 8> * xyz 0 1 +| 9> Be 0 0 0 +| 10> * +| 11> +| 12> ****END OF INPUT**** +================================================================================ +----------------------- +SYMMETRY HANDLING SETUP +----------------------- +The Z matrix contains a single non-dummy atom. +Auto-detected point group .... Kh +Reduced point group .... D2h +Root mean square distance .... 0.000000000000000 au +Maximum distance .... 0.000000000000000 au +Threshold in use .... 0.000100000000000 au +Time for symmetry setup .... 0.000 s + + +Symmetry-perfected Cartesians for point group Kh: + +Index Symbol Symmetry-perfected Cartesians (x, y, z; au) + 0 Be 0.000000000000000 0.000000000000000 0.000000000000000 + +Index Symbol Symmetry-perfected Cartesians (x, y, z; Ang) + 0 Be 0.000000000000000 0.000000000000000 0.000000000000000 + + **************************** + * Single Point Calculation * + **************************** + +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + Be 0.000000 0.000000 0.000000 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 Be 4.0000 0 9.012 0.000000 0.000000 0.000000 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + Be 0 0 0 0.000000000000 0.00000000 0.00000000 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + Be 0 0 0 0.000000000000 0.00000000 0.00000000 + +--------------------- +BASIS SET INFORMATION +--------------------- +There are 1 groups of distinct atoms + + Group 1 Type Be : 15s7p2d1f contracted to 7s4p2d1f pattern {8211111/4111/11/1} + +Atom 0Be basis set group => 1 +------------------------------------------------------------------------------ + ORCA STARTUP CALCULATIONS +------------------------------------------------------------------------------ +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021, v3 2022-2024 +------------------------------------------------------------------------------ + + +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 1 +Number of basis functions ... 36 +Number of shells ... 14 +Maximum angular momentum ... 3 +Integral batch strategy ... SHARK/LIBINT Hybrid +RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) +Printlevel ... 1 +Contraction scheme used ... SEGMENTED contraction +Prescreening option ... SCHWARTZ + Thresh ... 1.000e-12 + Tcut ... 1.000e-14 + Tpresel ... 1.000e-14 +Coulomb Range Separation ... NOT USED +Exchange Range Separation ... NOT USED +Multipole approximations ... NOT USED +Finite Nucleus Model ... NOT USED +CABS basis ... NOT available +Auxiliary Coulomb fitting basis ... NOT available +Auxiliary J/K fitting basis ... NOT available +Auxiliary Correlation fitting basis ... NOT available +Auxiliary 'external' fitting basis ... NOT available + +Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 14 +Check shell pair data ... done ( 0.0 sec) +Shell pair information +Shell pair cut-off parameter TPreSel ... 1.0e-14 +Total number of shell pairs ... 105 +Shell pairs after pre-screening ... 105 +Total number of primitive shell pairs ... 360 +Primitive shell pairs kept ... 360 + la=0 lb=0: 28 shell pairs + la=1 lb=0: 28 shell pairs + la=1 lb=1: 10 shell pairs + la=2 lb=0: 14 shell pairs + la=2 lb=1: 8 shell pairs + la=2 lb=2: 3 shell pairs + la=3 lb=0: 7 shell pairs + la=3 lb=1: 4 shell pairs + la=3 lb=2: 2 shell pairs + la=3 lb=3: 1 shell pairs + +Calculating one electron integrals ... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 0.000000000000 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 6.741e-03 +Time for diagonalization ... 0.021 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.000 sec +Total time needed ... 0.022 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-12 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit + +Total number of grid points ... 6136 +Total number of batches ... 96 +Average number of points per batch ... 63 +Average number of grid points per atom ... 6136 +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 0.5 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 15.9 MB +------------------------------------------------------------------------------- + ORCA GUESS + Start orbitals & Density for SCF / CASSCF +------------------------------------------------------------------------------- + +Producing symmetrization matrix ... done ( 0.000 sec) +------------ +SCF SETTINGS +------------ +Hamiltonian: + Ab initio Hamiltonian Method .... Hartree-Fock(GTOs) + + +General Settings: + Integral files IntName .... casscf_beryllium_atom_sym + Hartree-Fock type HFTyp .... CASSCF + Total Charge Charge .... 0 + Multiplicity Mult .... 1 + Number of Electrons NEL .... 4 + Basis Dimension Dim .... 36 + Nuclear Repulsion ENuc .... 0.0000000000 Eh + + Symmetry handling UseSym .... ON + Point group .... Kh + Symmetry-adapted orbitals .... D2h + Petite-list algorithm .... OFF + Number of irreps .... 8 + Irrep Ag has 11 symmetry adapted basis functions (ofs= 0) + Irrep B1g has 2 symmetry adapted basis functions (ofs= 11) + Irrep B2g has 2 symmetry adapted basis functions (ofs= 13) + Irrep B3g has 2 symmetry adapted basis functions (ofs= 15) + Irrep Au has 1 symmetry adapted basis functions (ofs= 17) + Irrep B1u has 6 symmetry adapted basis functions (ofs= 18) + Irrep B2u has 6 symmetry adapted basis functions (ofs= 24) + Irrep B3u has 6 symmetry adapted basis functions (ofs= 30) + +------------------------------ +INITIAL GUESS: MODEL POTENTIAL +------------------------------ +Loading Hartree-Fock densities ... done +Calculating cut-offs ... done +Initializing the effective Hamiltonian ... done +Setting up the integral package (SHARK) ... done +Starting the Coulomb interaction ... done ( 0.1 sec) +Making the grid ... done ( 0.0 sec) +Mapping shells ... done +Starting the XC term evaluation ... done ( 0.0 sec) +done ( 0.0 sec) +Diagonalizing the Hamiltonian ... done ( 0.0 sec) +Back transforming the eigenvectors ... done ( 0.0 sec) +Now organizing SCF variables ... done + ------------------ + INITIAL GUESS DONE ( 0.2 sec) + ------------------ + **** ENERGY FILE WAS UPDATED (casscf_beryllium_atom_sym.en.tmp) **** +Finished Guess after 0.2 sec +Maximum memory used throughout the entire GUESS-calculation: 5.6 MB +------------------------------------------------------------------------------- + ORCA-CASSCF +------------------------------------------------------------------------------- + +Symmetry handling UseSym ... ON +Point group ... Kh +Used point group ... D2h +Number of irreps ... 8 + Irrep Ag has 11 SALCs (ofs= 0) #(closed)= 1 #(active)= 1 + Irrep B1g has 2 SALCs (ofs= 11) #(closed)= 0 #(active)= 0 + Irrep B2g has 2 SALCs (ofs= 13) #(closed)= 0 #(active)= 0 + Irrep B3g has 2 SALCs (ofs= 15) #(closed)= 0 #(active)= 0 + Irrep Au has 1 SALCs (ofs= 17) #(closed)= 0 #(active)= 0 + Irrep B1u has 6 SALCs (ofs= 18) #(closed)= 0 #(active)= 1 + Irrep B2u has 6 SALCs (ofs= 24) #(closed)= 0 #(active)= 1 + Irrep B3u has 6 SALCs (ofs= 30) #(closed)= 0 #(active)= 1 + Symmetries of active orbitals: + MO = 1 IRREP= 0 (Ag) + MO = 2 IRREP= 5 (B1u) + MO = 3 IRREP= 7 (B3u) + MO = 4 IRREP= 6 (B2u) + +Setting up the integral package ... Building the CAS space ... done (4 configurations for Mult=1 Irrep=0) + +SYSTEM-SPECIFIC SETTINGS: +Number of active electrons ... 2 +Number of active orbitals ... 4 +Total number of electrons ... 4 +Total number of orbitals ... 36 + +Determined orbital ranges: + Internal 0 - 0 ( 1 orbitals) + Active 1 - 4 ( 4 orbitals) + External 5 - 35 ( 31 orbitals) +Number of rotation parameters ... 34 + +CI-STEP: +CI strategy ... General CI +Number of symmetry/multplity blocks ... 1 +BLOCK 0 WEIGHT= 1.0000 + Multiplicity ... 1 + Irrep ... 0 (Ag) + #(Configurations) ... 4 + #(CSFs) ... 4 + #(Roots) ... 1 + ROOT=0 WEIGHT= 1.000000 + + PrintLevel ... 1 + N(GuessMat) ... 2048 + MaxDim(CI) ... 10 + MaxIter(CI) ... 64 + Energy Tolerance CI ... 1.00e-09 + Residual Tolerance CI ... 1.00e-09 + Shift(CI) ... 1.00e-04 + +INTEGRAL-TRANSFORMATION-STEP: + Algorithm ... EXACT + +ORBITAL-IMPROVEMENT-STEP: + Algorithm ... SuperCI(PT) + Default Parametrization ... CAYLEY + Act-Act rotations ... depends on algorithm used + + Note: SuperCI(PT) will ignore FreezeIE, FreezeAct and FreezeGrad. In general Default settings are encouraged. + In conjunction with ShiftUp, ShiftDn or GradScaling the performance of SuperCI(PT) is less optimal. + + MaxRot ... 2.00e-01 + Max. no of vectors (DIIS) ... 15 + DThresh (cut-off) metric ... 1.00e-06 + Switch step at gradient ... 3.00e-02 + Switch step at iteration ... 50 + Switch step to ... SuperCI(PT) + +SCF-SETTINGS: + Incremental ... on + RIJCOSX approximation ... off + RI-JK approximation ... off + AO integral handling ... DIRECT + Integral Neglect Thresh ... 1.00e-12 + Primitive cutoff TCut ... 1.00e-14 + Energy convergence tolerance ... 1.00e-08 + Orbital gradient convergence ... 1.00e-05 + Max. number of iterations ... 75 + + +FINAL ORBITALS: + Active Orbitals ... natural + Internal Orbitals ... canonical + External Orbitals ... canonical + +------------------ +CAS-SCF ITERATIONS +------------------ + + +MACRO-ITERATION 1: + --- Inactive Energy E0 = -13.60390405 Eh +CI-ITERATION 0: + -14.604424915 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE + + <<<<<<<<<<<<<<<<<>>>>>>>>>>>>>>>>> + +BLOCK 0 MULT= 1 NROOTS= 1 IRREP=Ag +ROOT 0: E= -14.6044249150 Eh + 0.90756 [ 0]: 2000 + 0.03081 [ 1]: 0200 + 0.03081 [ 2]: 0020 + 0.03081 [ 3]: 0002 + + <<<<<<<<<<<<<<<<<>>>>>>>>>>>>>>>>> + + E(CAS)= -14.604424915 Eh DE= 0.000000e+00 + --- Energy gap subspaces: Ext-Act = 0.065 Act-Int = 4.462 + N(occ)= 1.81512 0.06163 0.06163 0.06163 + ||g|| = 5.129342e-01 Max(G)= -3.483484e-01 Rot=30,0 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.342426993 Max(X)(8,4) = 0.195626819 + --- SFit(Active Orbitals) + +MACRO-ITERATION 2: + --- Inactive Energy E0 = -13.61070860 Eh +CI-ITERATION 0: + -14.615891596 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -14.615891596 Eh DE= -1.146668e-02 + --- Energy gap subspaces: Ext-Act = 0.035 Act-Int = 4.444 + N(occ)= 1.80034 0.06655 0.06655 0.06655 + ||g|| = 4.643372e-02 Max(G)= -2.470462e-02 Rot=30,0 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.077239841 Max(X)(8,4) = -0.043853578 + --- SFit(Active Orbitals) + +MACRO-ITERATION 3: + --- Inactive Energy E0 = -13.61017255 Eh +CI-ITERATION 0: + -14.616467015 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -14.616467015 Eh DE= -5.754194e-04 + --- Energy gap subspaces: Ext-Act = 0.022 Act-Int = 4.437 + N(occ)= 1.80346 0.06551 0.06551 0.06551 + ||g|| = 1.014140e-02 Max(G)= 6.481003e-03 Rot=5,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.011058579 Max(X)(8,4) = -0.005760007 + --- SFit(Active Orbitals) + +MACRO-ITERATION 4: + --- Inactive Energy E0 = -13.61008825 Eh +CI-ITERATION 0: + -14.616496888 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -14.616496888 Eh DE= -2.987259e-05 + --- Energy gap subspaces: Ext-Act = 0.019 Act-Int = 4.434 + N(occ)= 1.80382 0.06539 0.06539 0.06539 + ||g|| = 7.646285e-04 Max(G)= -4.120669e-04 Rot=5,0 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.001058992 Max(X)(8,4) = 0.000448182 + --- SFit(Active Orbitals) + +MACRO-ITERATION 5: + --- Inactive Energy E0 = -13.61009983 Eh +CI-ITERATION 0: + -14.616497002 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -14.616497002 Eh DE= -1.136735e-07 + --- Energy gap subspaces: Ext-Act = 0.019 Act-Int = 4.434 + N(occ)= 1.80373 0.06542 0.06542 0.06542 + ||g|| = 2.485089e-04 Max(G)= -1.762019e-04 Rot=34,0 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.000276301 Max(X)(6,3) = 0.000144871 + --- SFit(Active Orbitals) + +MACRO-ITERATION 6: + --- Inactive Energy E0 = -13.61009524 Eh +CI-ITERATION 0: + -14.616497008 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -14.616497008 Eh DE= -6.684038e-09 + --- Energy gap subspaces: Ext-Act = 0.019 Act-Int = 4.434 + N(occ)= 1.80375 0.06542 0.06542 0.06542 + ||g|| = 1.606362e-05 Max(G)= -1.169535e-05 Rot=14,1 + ---- THE CAS-SCF ENERGY HAS CONVERGED ---- + --- FINALIZING ORBITALS --- + ---- DOING ONE FINAL ITERATION FOR PRINTING ---- + --- Canonicalize Internal Space + --- Canonicalize External Space + +MACRO-ITERATION 7: + --- Inactive Energy E0 = -13.61009524 Eh + --- All densities will be recomputed +CI-ITERATION 0: + -14.616497008 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -14.616497008 Eh DE= -3.197442e-14 + --- Energy gap subspaces: Ext-Act = 0.015 Act-Int = 4.434 + N(occ)= 1.80375 0.06542 0.06542 0.06542 + ||g|| = 1.599655e-05 Max(G)= 1.157495e-05 Rot=14,1 +-------------- +CASSCF RESULTS +-------------- + +Final CASSCF energy : -14.616497008 Eh -397.7351 eV + +---------------- +ORBITAL ENERGIES +---------------- + + NO OCC E(Eh) E(eV) Irrep + 0 2.0000 -4.711845 -128.2158 1-Ag + 1 1.8038 -0.277797 -7.5592 2-Ag + 2 0.0654 0.112653 3.0655 1-B1u + 3 0.0654 0.112653 3.0655 1-B3u + 4 0.0654 0.112653 3.0655 1-B2u + 5 0.0000 0.127743 3.4761 3-Ag + 6 0.0000 0.150920 4.1067 2-B1u + 7 0.0000 0.150920 4.1067 2-B2u + 8 0.0000 0.150920 4.1067 2-B3u + 9 0.0000 0.274858 7.4793 1-B2g + 10 0.0000 0.274858 7.4793 4-Ag + 11 0.0000 0.274858 7.4793 1-B3g + 12 0.0000 0.274858 7.4793 1-B1g + 13 0.0000 0.274858 7.4793 5-Ag + 14 0.0000 0.681115 18.5341 6-Ag + 15 0.0000 0.767036 20.8721 3-B2u + 16 0.0000 0.767036 20.8721 3-B1u + 17 0.0000 0.767036 20.8721 3-B3u + 18 0.0000 1.118724 30.4420 2-B2g + 19 0.0000 1.118724 30.4420 7-Ag + 20 0.0000 1.118724 30.4420 8-Ag + 21 0.0000 1.118724 30.4420 2-B1g + 22 0.0000 1.118724 30.4420 2-B3g + 23 0.0000 1.176080 32.0028 4-B1u + 24 0.0000 1.176080 32.0028 4-B3u + 25 0.0000 1.176080 32.0028 1-Au + 26 0.0000 1.176080 32.0028 4-B2u + 27 0.0000 1.176080 32.0028 5-B2u + 28 0.0000 1.176080 32.0028 5-B1u + 29 0.0000 1.176080 32.0028 5-B3u + 30 0.0000 3.007595 81.8408 9-Ag + 31 0.0000 10.933785 297.5234 6-B3u + 32 0.0000 10.933785 297.5234 6-B1u + 33 0.0000 10.933785 297.5234 6-B2u + 34 0.0000 11.951752 325.2237 10-Ag + 35 0.0000 65.244448 1775.3917 11-Ag + + +--------------------------------------------- +CAS-SCF STATES FOR BLOCK 0 MULT= 1 IRREP= Ag NROOTS= 1 +--------------------------------------------- + +ROOT 0: E= -14.6164970082 Eh + 0.90188 [ 0]: 2000 + 0.03271 [ 1]: 0200 + 0.03271 [ 3]: 0002 + 0.03271 [ 2]: 0020 + + +-------------- +DENSITY MATRIX +-------------- + + 0 1 2 3 + 0 1.803752 0.000000 0.000000 0.000000 + 1 0.000000 0.065416 0.000000 0.000000 + 2 0.000000 0.000000 0.065416 0.000000 + 3 0.000000 0.000000 0.000000 0.065416 +Trace of the electron density: 2.000000 + +----------------- +ENERGY COMPONENTS +----------------- + +One electron energy : -19.082312356 Eh -519.2561 eV +Two electron energy : 4.465815348 Eh 121.5210 eV +Nuclear repulsion energy : 0.000000000 Eh 0.0000 eV + ---------------- + -14.616497008 + +Kinetic energy : 14.616237925 Eh 397.7281 eV +Potential energy : -29.232734934 Eh -795.4632 eV +Virial ratio : -2.000017726 + ---------------- + -14.616497008 + +Core energy : -13.610095236 Eh -370.3495 eV + + +---------------------------- +LOEWDIN ORBITAL-COMPOSITIONS +---------------------------- + + 0 1 2 3 4 5 + -4.71185 -0.27780 0.11265 0.11265 0.11265 0.12774 + 2.00000 1.80375 0.06542 0.06542 0.06542 0.00000 + -------- -------- -------- -------- -------- -------- + 0 Be s 100.0 100.0 0.0 0.0 0.0 100.0 + 0 Be pz 0.0 0.0 100.0 0.0 0.0 0.0 + 0 Be px 0.0 0.0 0.0 100.0 0.0 0.0 + 0 Be py 0.0 0.0 0.0 0.0 100.0 0.0 + + 6 7 8 9 10 11 + 0.15092 0.15092 0.15092 0.27486 0.27486 0.27486 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 Be pz 100.0 0.0 0.0 0.0 0.0 0.0 + 0 Be px 0.0 0.0 100.0 0.0 0.0 0.0 + 0 Be py 0.0 100.0 0.0 0.0 0.0 0.0 + 0 Be dz2 0.0 0.0 0.0 0.0 28.0 0.0 + 0 Be dxz 0.0 0.0 0.0 100.0 0.0 0.0 + 0 Be dyz 0.0 0.0 0.0 0.0 0.0 100.0 + 0 Be dx2y2 0.0 0.0 0.0 0.0 72.0 0.0 + + 12 13 14 15 16 17 + 0.27486 0.27486 0.68111 0.76704 0.76704 0.76704 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 Be s 0.0 0.0 100.0 0.0 0.0 0.0 + 0 Be pz 0.0 0.0 0.0 0.0 100.0 0.0 + 0 Be px 0.0 0.0 0.0 0.0 0.0 100.0 + 0 Be py 0.0 0.0 0.0 100.0 0.0 0.0 + 0 Be dz2 0.0 72.0 0.0 0.0 0.0 0.0 + 0 Be dx2y2 0.0 28.0 0.0 0.0 0.0 0.0 + 0 Be dxy 100.0 0.0 0.0 0.0 0.0 0.0 + + 18 19 20 21 22 23 + 1.11872 1.11872 1.11872 1.11872 1.11872 1.17608 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 Be dz2 0.0 97.7 2.3 0.0 0.0 0.0 + 0 Be dxz 100.0 0.0 0.0 0.0 0.0 0.0 + 0 Be dyz 0.0 0.0 0.0 0.0 100.0 0.0 + 0 Be dx2y2 0.0 2.3 97.7 0.0 0.0 0.0 + 0 Be dxy 0.0 0.0 0.0 100.0 0.0 0.0 + 0 Be f0 0.0 0.0 0.0 0.0 0.0 58.6 + 0 Be f+2 0.0 0.0 0.0 0.0 0.0 41.4 + + 24 25 26 27 28 29 + 1.17608 1.17608 1.17608 1.17608 1.17608 1.17608 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 Be f0 0.0 0.0 0.0 0.0 41.4 0.0 + 0 Be f+1 98.5 0.0 0.0 0.0 0.0 1.5 + 0 Be f-1 0.0 0.0 0.3 99.7 0.0 0.0 + 0 Be f+2 0.0 0.0 0.0 0.0 58.6 0.0 + 0 Be f-2 0.0 100.0 0.0 0.0 0.0 0.0 + 0 Be f+3 1.5 0.0 0.0 0.0 0.0 98.5 + 0 Be f-3 0.0 0.0 99.7 0.3 0.0 0.0 + + 30 31 32 33 34 35 + 3.00760 10.93379 10.93379 10.93379 11.95175 65.24445 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 Be s 100.0 0.0 0.0 0.0 100.0 100.0 + 0 Be pz 0.0 0.0 100.0 0.0 0.0 0.0 + 0 Be px 0.0 100.0 0.0 0.0 0.0 0.0 + 0 Be py 0.0 0.0 0.0 100.0 0.0 0.0 + + +---------------------------- +LOEWDIN REDUCED ACTIVE MOs +---------------------------- + + 0 1 2 3 4 5 + -4.71185 -0.27780 0.11265 0.11265 0.11265 0.12774 + 2.00000 1.80375 0.06542 0.06542 0.06542 0.00000 + -------- -------- -------- -------- -------- -------- + 0 Be s 100.0 100.0 0.0 0.0 0.0 100.0 + 0 Be pz 0.0 0.0 100.0 0.0 0.0 0.0 + 0 Be px 0.0 0.0 0.0 100.0 0.0 0.0 + 0 Be py 0.0 0.0 0.0 0.0 100.0 0.0 + +------------------------------------------------------------------------------ + ORCA POPULATION ANALYSIS +------------------------------------------------------------------------------ +Input electron density ... casscf_beryllium_atom_sym.scfp +BaseName (.gbw .S,...) ... casscf_beryllium_atom_sym + + ******************************** + * MULLIKEN POPULATION ANALYSIS * + ******************************** + +----------------------- +MULLIKEN ATOMIC CHARGES +----------------------- + 0 Be: 0.000000 +Sum of atomic charges: 0.0000000 + +-------------------------------- +MULLIKEN REDUCED ORBITAL CHARGES +-------------------------------- + 0 Bes : 3.803752 s : 3.803752 + pz : 0.065416 p : 0.196248 + px : 0.065416 + py : 0.065416 + dz2 : 0.000000 d : 0.000000 + dxz : 0.000000 + dyz : 0.000000 + dx2y2 : 0.000000 + dxy : 0.000000 + f0 : 0.000000 f : 0.000000 + f+1 : 0.000000 + f-1 : 0.000000 + f+2 : 0.000000 + f-2 : 0.000000 + f+3 : 0.000000 + f-3 : 0.000000 + + + ******************************* + * LOEWDIN POPULATION ANALYSIS * + ******************************* + +---------------------- +LOEWDIN ATOMIC CHARGES +---------------------- + 0 Be: 0.000000 + +------------------------------- +LOEWDIN REDUCED ORBITAL CHARGES +------------------------------- + 0 Bes : 3.803752 s : 3.803752 + pz : 0.065416 p : 0.196248 + px : 0.065416 + py : 0.065416 + dz2 : 0.000000 d : 0.000000 + dxz : 0.000000 + dyz : 0.000000 + dx2y2 : 0.000000 + dxy : 0.000000 + f0 : 0.000000 f : 0.000000 + f+1 : 0.000000 + f-1 : 0.000000 + f+2 : 0.000000 + f-2 : 0.000000 + f+3 : 0.000000 + f-3 : 0.000000 + + + ***************************** + * MAYER POPULATION ANALYSIS * + ***************************** + + NA - Mulliken gross atomic population + ZA - Total nuclear charge + QA - Mulliken gross atomic charge + VA - Mayer's total valence + BVA - Mayer's bonded valence + FA - Mayer's free valence + + ATOM NA ZA QA VA BVA FA + 0 Be 4.0000 4.0000 0.0000 0.7336 0.0000 0.7336 + + => No bond orders to print + +Transition Dipole Moments (a.u.) with input orbitals: +MO 0: + MO 2: 0.093188947 ( -0.000000000, -0.000000000, -0.093188947) + MO 3: 0.093188947 ( -0.093188947, -0.000000000, -0.000000000) + MO 4: 0.093188947 ( 0.000000000, 0.093188947, 0.000000000) +MO 1: + MO 2: 1.461408146 ( 0.000000000, 0.000000000, -1.461408146) + MO 3: 1.461408146 ( -1.461408146, -0.000000000, 0.000000000) + MO 4: 1.461408146 ( 0.000000000, 1.461408146, -0.000000000) +MO 2: +MO 3: +MO 4: + newgto Be + 0 15 + 1 29646.704407000001 0.000038108224 + 2 4428.761435400000 0.000297340321 + 3 1005.470133200000 0.001564016408 + 4 284.153395780000 0.006560712877 + 5 92.504356461000 0.023217340382 + 6 33.311016058000 0.069760422481 + 7 12.911553314000 0.170883257267 + 8 5.266549736100 0.318204229410 + 9 22.995386380000 -0.000026605258 + 10 6.623635417600 -0.000260226483 + 11 2.228959500300 0.379026890564 + 12 0.953024334500 0.186086635277 + 13 0.246516024400 0.006073817016 + 14 0.101538953100 -0.011158857110 + 15 0.041551374600 -0.001939619433 + 0 15 + 1 29646.704407000001 0.000006656465 + 2 4428.761435400000 0.000051937223 + 3 1005.470133200000 0.000273190897 + 4 284.153395780000 0.001145977130 + 5 92.504356461000 0.004055434462 + 6 33.311016058000 0.012185238136 + 7 12.911553314000 0.029848632065 + 8 5.266549736100 0.055581577253 + 9 22.995386380000 0.001088706138 + 10 6.623635417600 0.010648653488 + 11 2.228959500300 0.118828786580 + 12 0.953024334500 0.107283329766 + 13 0.246516024400 -0.284089778990 + 14 0.101538953100 -0.628004193847 + 15 0.041551374600 -0.214441958372 + 1 7 + 1 14.099789445000 0.004692441533 + 2 3.180318848200 0.029430526482 + 3 0.904892205000 0.119327406656 + 4 0.304115855100 0.359106958068 + 5 0.113026066600 0.606477568734 + 6 0.042831733700 0.037784957355 + 7 6.400000000000 -0.004717453594 + end + +------------------------------------------------------------- + Forming the transition density ... done in 0.0 sec +------------------------------------------------------------- +Memory for address arrays ... done +Make address arrays ... done +Memory for buffers ... done +Setting up spin-function prototypes ... (MAXOPEN=2) 0 2 4 done +Trivial cases - DOMO's ... done ( 0.0 MB) +Number of open shells ... 0 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Number of open shells ... 2 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Coupling container construction done + +-------------- +CASSCF TIMINGS +-------------- + +Total time ... 0.5 sec +Sum of individual times ... 0.4 sec ( 81.3%) + +Calculation of AO operators + F(Core) operator ... 0.1 sec ( 23.7%) + G(Act) operator ... 0.1 sec ( 15.8%) +Calculation of MO transformed quantities + J(MO) operators ... 0.1 sec ( 28.3%) + AO->MO one electron integrals ... 0.0 sec ( 0.1%) +Configuration interaction steps + CI-setup phase ... 0.0 sec ( 2.3%) + CI-solution phase ... 0.1 sec ( 10.5%) + Generation of densities ... 0.0 sec ( 0.0%) +Orbital improvement steps + Orbital gradient ... 0.0 sec ( 0.1%) + O(1) converger ... 0.0 sec ( 0.2%) +CPCM steps + Total CPCM time ... 0.0 sec ( 0.1%) +Properties ... 0.0 sec ( 0.0%) + SOC integral calculation ... 0.0 sec ( 0.0%) + SSC RMEs (incl. integrals) ... 0.0 sec ( 0.0%) + SOC RMEs ... 0.0 sec ( 0.0%) + +Maximum memory used throughout the entire CASSCF-calculation: 38.0 MB + +------------------------------------------------------------------------------ + ORCA PROPERTY INTEGRAL CALCULATIONS +------------------------------------------------------------------------------ + +GBWName ... casscf_beryllium_atom_sym.gbw +Number of atoms ... 1 +Number of basis functions ... 36 +Max core memory ... 1024 MB + +Dipole integrals ... YES +Quadrupole integrals ... NO +Linear momentum integrals ... NO +Angular momentum integrals ... YES +Higher moments length integrals ... NO +Higher moments velocity integrals ... NO +Kinetic energy integrals ... NO +GIAO right hand sides ... NO +GIAO dipole derivative integrals ... NO +SOC integrals ... NO +EPR diamagnetic integrals (GIAO) ... NO +EPR gauge integrals ... NO +Field gradient integrals ... NO ( 0 nuclei) +Spin-dipole/Fermi contact integrals ... NO ( 0 nuclei) +Contact density integrals ... NO ( 0 nuclei) +Nucleus-orbit integrals ... NO ( 0 nuclei) +Geometric perturbations ... NO ( 1 nuclei) + +Choice of electric origin ... Center of mass +Position of electric origin ... ( 0.0000, 0.0000, 0.0000) +Choice of magnetic origin ... GIAO +Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) + +Calculating integrals ... Electric Dipole (Length) done ( 0.0 sec) +Calculating integrals ... Angular Momentum (ElOri) done ( 0.0 sec) + +Property integrals calculated in 0.0 sec + +Maximum memory used throughout the entire PROPINT-calculation: 5.7 MB +------------------------------------------------------------------------------- + ORCA-CASSCF +------------------------------------------------------------------------------- + +Symmetry handling UseSym ... ON +Point group ... Kh +Used point group ... D2h +Number of irreps ... 8 + Irrep Ag has 11 SALCs (ofs= 0) #(closed)= 1 #(active)= 1 + Irrep B1g has 2 SALCs (ofs= 11) #(closed)= 0 #(active)= 0 + Irrep B2g has 2 SALCs (ofs= 13) #(closed)= 0 #(active)= 0 + Irrep B3g has 2 SALCs (ofs= 15) #(closed)= 0 #(active)= 0 + Irrep Au has 1 SALCs (ofs= 17) #(closed)= 0 #(active)= 0 + Irrep B1u has 6 SALCs (ofs= 18) #(closed)= 0 #(active)= 1 + Irrep B2u has 6 SALCs (ofs= 24) #(closed)= 0 #(active)= 1 + Irrep B3u has 6 SALCs (ofs= 30) #(closed)= 0 #(active)= 1 + Symmetries of active orbitals: + MO = 1 IRREP= 0 (Ag) + MO = 2 IRREP= 5 (B1u) + MO = 3 IRREP= 7 (B3u) + MO = 4 IRREP= 6 (B2u) + +Setting up the integral package ... done + + +========================================== +CASSCF UV, CD spectra and dipole moments +========================================== +Calculating Transition_Moments ... + +-------------- +CASSCF TIMINGS +-------------- + +Total time ... 0.1 sec +Sum of individual times ... 0.0 sec ( 61.4%) + +Calculation of AO operators +Calculation of MO transformed quantities +Configuration interaction steps + CI-setup phase ... 0.0 sec ( 61.4%) +Orbital improvement steps +Properties ... 0.0 sec ( 0.0%) + SOC integral calculation ... 0.0 sec ( 0.0%) + SSC RMEs (incl. integrals) ... 0.0 sec ( 0.0%) + SOC RMEs ... 0.0 sec ( 0.0%) + +Maximum memory used throughout the entire CASSCF-calculation: 25.5 MB + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -14.616497008249 +------------------------- -------------------- + + +------------------------------------------------------------------------------ + ORCA PROPERTY CALCULATIONS +------------------------------------------------------------------------------ + +GBWName ... casscf_beryllium_atom_sym.gbw +Number of atoms ... 1 +Number of basis functions ... 36 +Max core memory ... 1024 MB + +Electric properties: +Dipole moment ... YES +Quadrupole moment ... NO +Static polarizability (Dipole/Dipole) ... NO +Static polarizability (Dipole/Quad.) ... NO +Static polarizability (Quad./Quad.) ... NO +Static polarizability (Velocity) ... NO + +Atomic electric properties: +Dipole moment ... NO +Quadrupole moment ... NO +Static polarizability ... NO + +Choice of electric origin ... Center of mass +Position of electric origin ... 0.000000 0.000000 0.000000 + +General magnetic properties: +Magnetizability ... NO + +EPR properties: +g-Tensor (aka g-matrix) ... NO +Zero-Field splitting spin-orbit ... NO +Zero-field splitting spin-spin ... NO +Hyperfine couplings ... NO ( 0 nuclei) +Quadrupole couplings ... NO ( 0 nuclei) +Contact density ... NO ( 0 nuclei) + +NMR properties: +Chemical shifts ... NO ( 0 nuclei) +Spin-rotation constants ... NO ( 0 nuclei) +Spin-spin couplings ... NO ( 0 nuclei, 0 pairs) + +Choice of magnetic origin ... GIAO +Position of magnetic origin ... 0.000000 0.000000 0.000000 + +Properties with geometric perturbations: +SCF Hessian ... NO +IR spectrum ... NO +VCD spectrum ... NO +X-ray spectroscopy properties: +SCF XES/XAS/RIXS spectra ... NO + + +------------- +DIPOLE MOMENT +------------- + +Method : CASSCF +Type of density : Electron Density +Level : Relaxed density +State : 0 +Multiplicity : 1 +Irrep : 0 +Energy : -14.6164970082491354 Eh +Relativity type : +Basis : AO + X Y Z +Electronic contribution: -0.000000000 0.000000000 -0.000000000 +Nuclear contribution : 0.000000000 0.000000000 0.000000000 + ----------------------------------------- +Total Dipole Moment : -0.000000000 0.000000000 -0.000000000 + ----------------------------------------- +Magnitude (a.u.) : 0.000000000 +Magnitude (Debye) : 0.000000000 + + + +-------------------- +Rotational spectrum +-------------------- + +Rotational constants in cm-1: 0.000000 0.000000 0.000000 +Rotational constants in MHz : 0.000000 0.000000 0.000000 + +Dipole components along the rotational axes: +x,y,z [a.u.] : -0.000000 0.000000 -0.000000 +x,y,z [Debye]: -0.000000 0.000000 -0.000000 + + + +Dipole moment calculation done in 0.0 sec + +Maximum memory used throughout the entire PROP-calculation: 2.4 MB + +-------------------------------- +SUGGESTED CITATIONS FOR THIS RUN +-------------------------------- + +Below you find a list of papers that are relevant to this ORCA run +We neither can nor want to force you to cite these papers, but we appreciate if you do +You receive ORCA, which is the product of decades of hard work by many enthusiastic individuals, for free +The only thing we kindly ask in return is that you cite our papers, +We deeply appreciate it, if you show your appreciation for ORCA by not just citing the generic ORCA reference. + +Please note that relegating all ORCA citations to the supporting information does *not* help us. +SI sections are not indexed - citations you put there will not count into any citation statistics +But we need these citations in order to attract the funding resources that allow us to do what we are doing + +Therefore, if you are a happy ORCA user, please consider citing a few of the papers listed below in the main body of your paper + +In addition to the list printed below, the program has created the file casscf_beryllium_atom_sym.bibtex that contains the list in bibtex format +You can import this file easily into all common literature databanks and citation aid programs + + +List of essential papers. We consider these as the minimum necessary citations + + 1. Neese,F. + Software update: the ORCA program system, version 5.0 + WIRES Comput. Molec. Sci., 2022 12(1)e1606 + doi.org/10.1002/wcms.1606 + +List of papers to cite with high priority. The work reported in these papers was absolutely +necessary for this run to complete. +Our perspective: the developers of density functionals and basis sets usually get cited in chemistry papers +Good! But without the algorithms to do something with them, the functionals or basis sets would not do anything. +Hence, in our opinion, the algorithm design and method developments papers are equally worthy of getting cited + + 1. Kollmar,C.; Sivalingam,K.; Helmich-Paris,B.; Angeli,C.; Neese,F. + A perturbation-based super-CI approach for the orbital optimization of a CASSCF wave function + J. Comput. Chem., 2019 40 1463-1470 + doi.org/10.1002/jcc.25801 + 2. Neese,F. + The SHARK Integral Generation and Digestion System + J. Comp. Chem., 2022 1-16 + doi.org/10.1002/jcc.26942 + 3. Ugandi,M.; Roemelt,M. + A recursive formulation of one-electron coupling coefficients for spin-adapted configuration interaction calculations featuring many unpaired electrons + Int. J. Quantum Chem., 2023 123 e27045 + doi.org/10.1002/qua.27045 + +List of suggested additional citations. These are papers that are important in the 'surrounding' of +of this run, or papers that preceded the highly important papers. If you like your results we are grateful for a citation. + + 1. Neese,F. + The ORCA program system + WIRES Comput. Molec. Sci., 2012 2(1)73-78 + doi.org/10.1002/wcms.81 + 2. Neese,F. + Software update: the ORCA program system, version 4.0 + WIRES Comput. Molec. Sci., 2018 8(1)1-6 + doi.org/10.1002/wcms.1327 + 3. Neese,F.; Wennmohs,F.; Becker,U.; Riplinger,C. + The ORCA quantum chemistry program package + J. Chem. Phys., 2020 152 Art. No. L224108 + doi.org/10.1063/5.0004608 + +List of optional additional citations + + 1. Neese,F. + Approximate second-order SCF convergence for spin unrestricted wavefunctions + Chem. Phys. Lett., 2000 325(1-3)93-98 + doi.org/10.1016/s0009-2614(00)00662-x + +Timings for individual modules: + +Sum of individual times ... 2.024 sec (= 0.034 min) +Startup calculation ... 0.565 sec (= 0.009 min) 27.9 % +SCF iterations ... 0.330 sec (= 0.006 min) 16.3 % +CASSCF iterations ... 0.847 sec (= 0.014 min) 41.8 % +Property integrals ... 0.145 sec (= 0.002 min) 7.1 % +Property calculations ... 0.138 sec (= 0.002 min) 6.8 % + ****ORCA TERMINATED NORMALLY**** +TOTAL RUN TIME: 0 days 0 hours 0 minutes 2 seconds 222 msec diff --git a/ORCA/ORCA6.0/ho-h_cas_aDZ_scanSA.out b/ORCA/ORCA6.0/ho-h_cas_aDZ_scanSA.out new file mode 100644 index 0000000..daef1bb --- /dev/null +++ b/ORCA/ORCA6.0/ho-h_cas_aDZ_scanSA.out @@ -0,0 +1,130938 @@ + + ***************** + * O R C A * + ***************** + + #, + ### + #### + ##### + ###### + ########, + ,,################,,,,, + ,,#################################,, + ,,##########################################,, + ,#########################################, ''#####, + ,#############################################,, '####, + ,##################################################,,,,####, + ,###########'''' ''''############################### + ,#####'' ,,,,##########,,,, '''####''' '#### + ,##' ,,,,###########################,,, '## + ' ,,###'''' '''############,,, + ,,##'' '''############,,,, ,,,,,,###'' + ,#'' '''#######################''' + ' ''''####'''' + ,#######, #######, ,#######, ## + ,#' '#, ## ## ,#' '#, #''# ,####, ,####, + ## ## ## ,#' ## #' '# #' #' '# + ## ## ####### ## ,######, #####, # # + '#, ,#' ## ## '#, ,#' ,# #, #, # #, ,# + '#######' ## ## '#######' #' '# '####' # '####' + + + + ######################################################### + # -***- # + # Department of theory and spectroscopy # + # # + # Frank Neese # + # # + # Directorship, Architecture, Infrastructure # + # SHARK, DRIVERS # + # Core code/Algorithms in most modules # + # # + # Max Planck Institute fuer Kohlenforschung # + # Kaiser Wilhelm Platz 1 # + # D-45470 Muelheim/Ruhr # + # Germany # + # # + # All rights reserved # + # -***- # + ######################################################### + + + Program Version 6.0.0 - RELEASE - + + + With contributions from (in alphabetic order): + Daniel Aravena : Magnetic Suceptibility + Michael Atanasov : Ab Initio Ligand Field Theory (pilot matlab implementation) + Alexander A. Auer : GIAO ZORA, VPT2 properties, NMR spectrum + Ute Becker : All parallelization in ORCA, NUMFREQ, NUMCALC + Giovanni Bistoni : ED, misc. LED, open-shell LED, HFLD + Martin Brehm : Molecular dynamics + Dmytro Bykov : pre 5.0 version of the SCF Hessian + Marcos Casanova-Páez : Triplet and SCS-CIS(D). UHF-(DLPNO)-IP/EA/STEOM-CCSD. UHF-CVS-IP/STEOM-CCSD + Vijay G. Chilkuri : MRCI spin determinant printing, contributions to CSF-ICE + Pauline Colinet : FMM embedding + Dipayan Datta : RHF DLPNO-CCSD density + Achintya Kumar Dutta : EOM-CC, STEOM-CC + Nicolas Foglia : Exact transition moments, OPA infrastructure, MCD improvements + Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI + Miquel Garcia : C-PCM and meta-GGA Hessian, CCSD/C-PCM, Gaussian charge scheme + Tiago L. C. Gouveia : GS-ROHF, GS-ROCIS + Yang Guo : DLPNO-NEVPT2, F12-NEVPT2, CIM, IAO-localization + Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods + Ingolf Harden : AUTO-CI MPn and infrastructure + Benjamin Helmich-Paris : MC-RPA, TRAH-(SCF,CASSCF), AVAS, COSX integrals, SCF dyn. polar. + Lee Huntington : MR-EOM, pCC + Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3, EOM + Riya Kayal : Wick's Theorem for AUTO-CI, AUTO-CI UHF-CCSDT + Emily Kempfer : AUTO-CI, RHF CISDT and CCSDT + Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density, CASPT2, CASPT2-K, improved NEVPT2 + Axel Koslowski : Symmetry handling + Simone Kossmann : Meta GGA functionals, TD-DFT gradient, OOMP2, (MP2 Hessian; deprecated post 5.0) + Lucas Lang : DCDCAS + Marvin Lechner : AUTO-CI (C++ implementation), FIC-MRCC + Spencer Leger : CASSCF response + Dagmar Lenk : GEPOL surface, SMD, ORCA-2-JSON + Dimitrios Liakos : Extrapolation schemes; Compound Job, initial MDCI parallelization + Dimitrios Manganas : Further ROCIS development; embedding schemes. LFT, Crystal Embedding + Dimitrios Pantazis : SARC Basis sets + Anastasios Papadopoulos: AUTO-CI, single reference methods and gradients + Taras Petrenko : pre 6.0 DFT Hessian and TD-DFT gradient, (ASA, deprecated), ECA, 1-Electron XAS/XES, NRVS + Peter Pinski : DLPNO-MP2, DLPNO-MP2 Gradient + Christoph Reimann : Effective Core Potentials + Marius Retegan : Local ZFS, SOC + Christoph Riplinger : Optimizer, TS searches, QM/MM, DLPNO-CCSD(T), (RO)-DLPNO pert. Triples + Michael Roemelt : Original ROCIS implementation + Masaaki Saitow : Open-shell DLPNO-CCSD energy and density + Barbara Sandhoefer : DKH picture change effects + Kantharuban Sivalingam : CASSCF convergence/infrastructure, NEVPT2 and variants, FIC-MRCI + Bernardo de Souza : ESD, SOC TD-DFT + Georgi Stoychev : AutoAux, RI-MP2 NMR, DLPNO-MP2 response, X2C + Van Anh Tran : RI-MP2 g-tensors + Willem Van den Heuvel : Paramagnetic NMR + Zikuan Wang : NOTCH, Electric field optimization + Frank Wennmohs : Technical directorship and infrastructure + Hang Xu : AUTO-CI-Response properties + + + We gratefully acknowledge several colleagues who have allowed us to + interface, adapt or use parts of their codes: + Stefan Grimme, W. Hujo, H. Kruse, P. Pracht, : VdW corrections, initial TS optimization, + C. Bannwarth, S. Ehlert, DFT functionals, gCP, sTDA/sTD-DF + L. Wittmann, M. Mueller + Ed Valeev, F. Pavosevic, A. Kumar : LibInt (2-el integral package), F12 methods + Garnet Chan, S. Sharma, J. Yang, R. Olivares : DMRG + Ulf Ekstrom : XCFun DFT Library + Mihaly Kallay : mrcc (arbitrary order and MRCC methods) + Frank Weinhold : gennbo (NPA and NBO analysis) + Simon Mueller : openCOSMO-RS + Christopher J. Cramer and Donald G. Truhlar : smd solvation model + Lars Goerigk : TD-DFT with DH, B97 family of functionals + V. Asgeirsson, H. Jonsson : NEB implementation + FAccTs GmbH : IRC, NEB, NEB-TS, DLPNO-Multilevel, CI-OPT + MM, QMMM, 2- and 3-layer-ONIOM, Crystal-QMMM, + LR-CPCM, SF, NACMEs, symmetry and pop. for TD-DFT, + nearIR, NL-DFT gradient (VV10), updates on ESD, + ML-optimized integration grids, MBIS, APM, + GOAT, DOCKER, SOLVATOR, interface openCOSMO-RS + S Lehtola, MJT Oliveira, MAL Marques : LibXC Library + Liviu Ungur et al : ANISO software + + + Your calculation uses the libint2 library for the computation of 2-el integrals + For citations please refer to: http://libint.valeyev.net + + Your ORCA version has been built with support for libXC version: 6.2.2 + For citations please refer to: https://libxc.gitlab.io + + This ORCA versions uses: + CBLAS interface : Fast vector & matrix operations + LAPACKE interface : Fast linear algebra routines + SCALAPACK package : Parallel linear algebra routines + Shared memory : Shared parallel matrices + BLAS/LAPACK : OpenBLAS 0.3.27 USE64BITINT DYNAMIC_ARCH NO_AFFINITY SkylakeX SINGLE_THREADED + Core in use : SkylakeX + Copyright (c) 2011-2014, The OpenBLAS Project + + +NOTE: MaxCore=2000 MB was set to SCF,MP2,MDCI,CIPSI,MRCI and CIS + => If you want to overwrite this, your respective input block should be placed after the MaxCore statement +================================================================================ + +----- Orbital basis set information ----- +Your calculation utilizes the basis: aug-cc-pVDZ + H, B-Ne : Obtained from the ccRepo (grant-hill.group.shef.ac.uk/ccrepo) Feb. 2017 + R. A. Kendall, T. H. Dunning, Jr., R. J. Harrison, J. Chem. Phys. 96, 6796 (1992) + He : Obtained from the ccRepo (grant-hill.group.shef.ac.uk/ccrepo) Feb. 2017 + D. E. Woon, T. H. Dunning, Jr., J. Chem. Phys. 100, 2975 (1994) + Li-Be, Na : Obtained from the ccRepo (grant-hill.group.shef.ac.uk/ccrepo) Feb. 2017 + B. P. Prascher, D. E. Woon, K. A. Peterson, T. H. Dunning, Jr., A. K. Wilson, Theor. Chem. Acc. 128, 69 (2011) + Mg : Obtained from the Peterson Research Group Website (tyr0.chem.wsu.edu/~kipeters) Feb. 2017 + B. P. Prascher, D. E. Woon, K. A. Peterson, T. H. Dunning, Jr., A. K. Wilson, Theor. Chem. Acc. 128, 69 (2011) + Al-Ar : Obtained from the ccRepo (grant-hill.group.shef.ac.uk/ccrepo) Feb. 2017 + D. E. Woon, T. H. Dunning, Jr., J. Chem. Phys. 98, 1358 (1993) + Sc-Zn : Obtained from the ccRepo (grant-hill.group.shef.ac.uk/ccrepo) Feb. 2017 + N. B. Balabanov, K. A. Peterson, J. Chem. Phys. 123, 064107 (2005) + N. B. Balabanov, K. A. Peterson, J. Chem. Phys. 125, 074110 (2006) + Ga-Kr : Obtained from the ccRepo (grant-hill.group.shef.ac.uk/ccrepo) Feb. 2017 + A. K. Wilson, D. E. Woon, K. A. Peterson, T. H. Dunning, Jr., J. Chem. Phys. 110, 7667 (1999) + +================================================================================ + WARNINGS + Please study these warnings very carefully! +================================================================================ + +WARNING: Old DensityContainer found on disk! + Will remove this file - + If you want to keep old densities, please start your calculation with a different basename. + + +WARNING: CASSCF multiplicity blocks not in descending order! + : This is important for any CASSCF property run ... + ===> : Re-ordering the multiplicity blocks, nroots, irreps and alike! + +================================================================================ + INPUT FILE +================================================================================ +NAME = ho-h_cas_aDZ_scanSA.inp +| 1> %pal nprocs 12 end +| 2> %maxcore 2000 +| 3> ! moread opt +| 4> ! PrintBasis aug-cc-pVDZ +| 5> %moinp "ho-h_b3lyp_mos.gbw" +| 6> %output +| 7> print[p_mos] 1 +| 8> end #output +| 9> %casscf +| 10> nel 6 +| 11> norb 5 +| 12> mult 1,3 +| 13> nroots 2,1 +| 14> end +| 15> %geom Scan +| 16> B 0 2 = 4.0, 0.9, 16 end +| 17> end +| 18> * xyz 0 1 +| 19> O 0.19494503144749 -1.77609950680676 -0.00425412000000 +| 20> H 1.17201369567882 -1.77536701661912 -0.00425412000000 +| 21> H -1.15752687712631 2.04867085342589 -0.00425412000000 +| 22> * +| 23> +| 24> +| 25> ****END OF INPUT**** +================================================================================ + + ****************************** + * Relaxed Surface Scan * + ****************************** + + Bond ( 2, 0): range= 4.00000000 .. 0.90000000 steps = 16 + +There is 1 parameter to be scanned. +There will be 16 constrained geometry optimizations. + + + ************************************************************* + * RELAXED SURFACE SCAN STEP 1 * + * * + * Bond ( 2, 0) : 4.00000000 * + ************************************************************* + +Geometry optimization settings: +Update method Update .... BFGS +Choice of coordinates CoordSys .... (2022) Redundant Internals +Initial Hessian InHess .... Almloef's Model +Max. no of cycles MaxIter .... 50 + +Convergence Tolerances: +Energy Change TolE .... 5.0000e-06 Eh +Max. Gradient TolMAXG .... 3.0000e-04 Eh/bohr +RMS Gradient TolRMSG .... 1.0000e-04 Eh/bohr +Max. Displacement TolMAXD .... 4.0000e-03 bohr +RMS Displacement TolRMSD .... 2.0000e-03 bohr +Strict Convergence .... False + +------------------------------------------------------------------------------ + ORCA OPTIMIZATION COORDINATE SETUP +------------------------------------------------------------------------------ + +The optimization will be done in redundant internal coordinates (2022) +Making redundant internal coordinates ... (2022 redundants) done +Evaluating the initial hessian ... (Almloef) done +Evaluating the coordinates ... done +Calculating the B-matrix .... done +Calculating the G-matrix .... done +Diagonalizing the G-matrix .... done +Will constrain atom 0 coordinate 3 +Will constrain atom 1 coordinate 3 +Will constrain atom 2 coordinate 3 +The first mode is .... 3 +The number of degrees of freedom .... 3 +Storing new coordinates .... done + + ----------------------------------------------------------------- + Redundant Internal Coordinates + + + ----------------------------------------------------------------- + Definition Initial Value Approx d2E/dq + ----------------------------------------------------------------- + 1. B(H 1,O 0) 0.9871 0.488354 + 2. B(H 2,O 0) 4.0000 0.000006 C + 3. B(H 2,H 1) 4.4558 0.000000 + 4. A(H 1,O 0,H 2) 111.3861 0.106482 + 5. A(O 0,H 1,H 2) 56.7092 0.096029 + 6. A(O 0,H 2,H 1) 11.9046 0.089543 + ----------------------------------------------------------------- + +Number of atoms .... 3 +Number of degrees of freedom .... 6 + + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 1 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + O 0.186216 -1.746939 -0.004254 + H 1.172812 -1.779276 -0.004254 + H -1.149596 2.023419 -0.004254 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 O 8.0000 0 15.999 0.351897 -3.301237 -0.008039 + 1 H 1.0000 0 1.008 2.216294 -3.362344 -0.008039 + 2 H 1.0000 0 1.008 -2.172422 3.823708 -0.008039 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + H 1 0 0 0.977068938798 0.00000000 0.00000000 + H 1 2 0 4.056852052022 109.43108168 0.00000000 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + H 1 0 0 1.846392708290 0.00000000 0.00000000 + H 1 2 0 7.666339344158 109.43108168 0.00000000 + +--------------------- +BASIS SET INFORMATION +--------------------- +There are 2 groups of distinct atoms + + Group 1 Type O : 18s5p2d contracted to 4s3p2d pattern {8811/311/11} + Group 2 Type H : 5s2p contracted to 3s2p pattern {311/11} + +Atom 0O basis set group => 1 +Atom 1H basis set group => 2 +Atom 2H basis set group => 2 + +------------------------- +BASIS SET IN INPUT FORMAT +------------------------- + + # Basis set for element : H + NewGTO H + S 3 + 1 13.0100000000 0.0334987264 + 2 1.9620000000 0.2348008012 + 3 0.4446000000 0.8136829579 + S 1 + 1 0.1220000000 1.0000000000 + S 1 + 1 0.0297400000 1.0000000000 + P 1 + 1 0.7270000000 1.0000000000 + P 1 + 1 0.1410000000 1.0000000000 + end; + + # Basis set for element : O + NewGTO O + S 8 + 1 11720.0000000000 0.0007096459 + 2 1759.0000000000 0.0054672723 + 3 400.8000000000 0.0278231186 + 4 113.7000000000 0.1047477397 + 5 37.0300000000 0.2829208464 + 6 13.2700000000 0.4484952387 + 7 5.0250000000 0.2708168852 + 8 1.0130000000 0.0154502916 + S 8 + 1 11720.0000000000 -0.0003144434 + 2 1759.0000000000 -0.0024821377 + 3 400.8000000000 -0.0123163554 + 4 113.7000000000 -0.0505389173 + 5 37.0300000000 -0.1393849033 + 6 13.2700000000 -0.3250774948 + 7 5.0250000000 -0.2298483076 + 8 1.0130000000 1.0953793468 + S 1 + 1 0.3023000000 1.0000000000 + S 1 + 1 0.0789600000 1.0000000000 + P 3 + 1 17.7000000000 0.0626791663 + 2 3.8540000000 0.3335365659 + 3 1.0460000000 0.7412396416 + P 1 + 1 0.2753000000 1.0000000000 + P 1 + 1 0.0685600000 1.0000000000 + D 1 + 1 1.1850000000 1.0000000000 + D 1 + 1 0.3320000000 1.0000000000 + end; + + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA STARTUP CALCULATIONS +------------------------------------------------------------------------------ +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021, v3 2022-2024 +------------------------------------------------------------------------------ + + +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 3 +Number of basis functions ... 47 +Number of shells ... 25 +Maximum angular momentum ... 2 +Integral batch strategy ... SHARK/LIBINT Hybrid +RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) +Printlevel ... 1 +Contraction scheme used ... PARTIAL GENERAL contraction +Prescreening option ... SCHWARTZ + Thresh ... 2.500e-11 + Tcut ... 2.500e-12 + Tpresel ... 2.500e-12 +Coulomb Range Separation ... NOT USED +Exchange Range Separation ... NOT USED +Multipole approximations ... NOT USED +Finite Nucleus Model ... NOT USED +CABS basis ... NOT available +Auxiliary Coulomb fitting basis ... NOT available +Auxiliary J/K fitting basis ... NOT available +Auxiliary Correlation fitting basis ... NOT available +Auxiliary 'external' fitting basis ... NOT available + +Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 25 +Save PGC pre-screening integrals ... done ( 0.0 sec) Dimension = 25 +Calculate PGC overlap integrals ... done ( 0.0 sec) Dimension = 19 +Calculating pre-screening integrals (ORCA) ... done ( 0.1 sec) Dimension = 19 +Check shell pair data ... done ( 0.0 sec) +Shell pair information +Shell pair cut-off parameter TPreSel ... 2.5e-12 +Total number of shell pairs ... 325 +Shell pairs after pre-screening ... 313 +Total number of primitive shell pairs ... 505 +Primitive shell pairs kept ... 452 + la=0 lb=0: 131 shell pairs + la=1 lb=0: 105 shell pairs + la=1 lb=1: 28 shell pairs + la=2 lb=0: 32 shell pairs + la=2 lb=1: 14 shell pairs + la=2 lb=2: 3 shell pairs + +Calculating one electron integrals ... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 5.465746366508 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 3.447e-03 +Time for diagonalization ... 0.001 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.001 sec +Total time needed ... 0.006 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit +Diffuse basis detected: some atoms will have their outermost + angular grid increased by 1. + +Total number of grid points ... 13609 +Total number of batches ... 214 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4536 + +--------------------- +SHARK GRID GENERATION +--------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit +Diffuse basis detected: some atoms will have their outermost + angular grid increased by 1. +Steep s-basis detected: some atoms will have their radial + grid points doubled. + +Total number of grid points ... 20166 +Total number of batches ... 316 +Average number of points per batch ... 63 +Average number of grid points per atom ... 6722 +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 0.3 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 11.4 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + ORCA GUESS + Start orbitals & Density for SCF / CASSCF +------------------------------------------------------------------------------- + +------------ +SCF SETTINGS +------------ +Hamiltonian: + Ab initio Hamiltonian Method .... Hartree-Fock(GTOs) + + +General Settings: + Integral files IntName .... ho-h_cas_aDZ_scanSA + Hartree-Fock type HFTyp .... CASSCF + Total Charge Charge .... 0 + Multiplicity Mult .... 1 + Number of Electrons NEL .... 10 + Basis Dimension Dim .... 41 + Nuclear Repulsion ENuc .... 5.4657463665 Eh + +--------------------- +INITIAL GUESS: MOREAD +--------------------- +Guess MOs are being read from file: ho-h_b3lyp_mos.gbw +Input geometry compatible with but different from current geometry +Atom 0: N(Shells)= 9 and 6 - projection required +Input basis set needs projection +NBasis(read)= 24 +NBasis(calc)= 41 +Basis set overlap was calculated +Using GuessMode=CMatrix for the initial guess +Initial orthogonal set was formed +CASSCF - fitting 2 shells: + closed-shell contains 2 orbitals ( 0 ... 1) + active space contains 5 orbitals ( 2 ... 6) +Virtual orbitals were projected +Gram-Schmidt orthogonalization of all MOs with pivot on actives +Initial density was built +Canonicalizing active space vectors CAS(6,5) {2-6} C(41,41) Active space vectors have been canonicalized + ------------------ + INITIAL GUESS DONE ( 0.1 sec) + ------------------ + **** ENERGY FILE WAS UPDATED (ho-h_cas_aDZ_scanSA.en.tmp) **** +Finished Guess after 0.4 sec +Maximum memory used throughout the entire GUESS-calculation: 3.6 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + ORCA-CASSCF +------------------------------------------------------------------------------- + +Setting up the integral package ... Building the CAS space ... done (35 configurations for Mult=3) +Building the CAS space ... done (45 configurations for Mult=1) + +SYSTEM-SPECIFIC SETTINGS: +Number of active electrons ... 6 +Number of active orbitals ... 5 +Total number of electrons ... 10 +Total number of orbitals ... 41 + +Determined orbital ranges: + Internal 0 - 1 ( 2 orbitals) + Active 2 - 6 ( 5 orbitals) + External 7 - 40 ( 34 orbitals) +Number of rotation parameters ... 248 + +CI-STEP: +CI strategy ... General CI +Number of multiplicity blocks ... 2 +BLOCK 0 WEIGHT= 0.5000 + Multiplicity ... 3 + #(Configurations) ... 35 + #(CSFs) ... 45 + #(Roots) ... 1 + ROOT=0 WEIGHT= 0.500000 + +BLOCK 1 WEIGHT= 0.5000 + Multiplicity ... 1 + #(Configurations) ... 45 + #(CSFs) ... 50 + #(Roots) ... 2 + ROOT=0 WEIGHT= 0.250000 + ROOT=1 WEIGHT= 0.250000 + + PrintLevel ... 1 + N(GuessMat) ... 2048 + MaxDim(CI) ... 10 + MaxIter(CI) ... 64 + Energy Tolerance CI ... 2.50e-09 + Residual Tolerance CI ... 2.50e-09 + Shift(CI) ... 1.00e-04 + +INTEGRAL-TRANSFORMATION-STEP: + Algorithm ... EXACT + +ORBITAL-IMPROVEMENT-STEP: + Algorithm ... SuperCI(PT) + Default Parametrization ... CAYLEY + Act-Act rotations ... depends on algorithm used + + Note: SuperCI(PT) will ignore FreezeIE, FreezeAct and FreezeGrad. In general Default settings are encouraged. + In conjunction with ShiftUp, ShiftDn or GradScaling the performance of SuperCI(PT) is less optimal. + + MaxRot ... 2.00e-01 + Max. no of vectors (DIIS) ... 15 + DThresh (cut-off) metric ... 1.00e-06 + Switch step at gradient ... 3.00e-02 + Switch step at iteration ... 50 + Switch step to ... SuperCI(PT) + +SCF-SETTINGS: + Incremental ... on + RIJCOSX approximation ... off + RI-JK approximation ... off + AO integral handling ... DIRECT + Integral Neglect Thresh ... 2.50e-11 + Primitive cutoff TCut ... 2.50e-12 + Energy convergence tolerance ... 2.50e-08 + Orbital gradient convergence ... 2.50e-04 + Max. number of iterations ... 75 + + +FINAL ORBITALS: + Active Orbitals ... natural + Internal Orbitals ... canonical + External Orbitals ... canonical + +------------------ +CAS-SCF ITERATIONS +------------------ + + +MACRO-ITERATION 1: + --- Inactive Energy E0 = -64.58340623 Eh +CI-ITERATION 0: + -75.559825909 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.559812629 0.000000000000 ( 0.00) + -75.503569841 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + + <<<<<<<<<<<<<<<<<>>>>>>>>>>>>>>>>> + +BLOCK 0 MULT= 3 NROOTS= 1 +ROOT 0: E= -75.5598259088 Eh + 0.50250 [ 31]: 21210 + 0.49417 [ 29]: 21120 + +BLOCK 1 MULT= 1 NROOTS= 2 +ROOT 0: E= -75.5598126292 Eh + 0.50378 [ 38]: 21210 + 0.49289 [ 36]: 21120 +ROOT 1: E= -75.5035698413 Eh 1.530 eV 12343.9 cm**-1 + 0.46357 [ 44]: 22200 + 0.45370 [ 41]: 22020 + 0.04122 [ 25]: 12210 + 0.03969 [ 23]: 12120 + + <<<<<<<<<<<<<<<<<>>>>>>>>>>>>>>>>> + + E(CAS)= -75.545758572 Eh DE= 0.000000e+00 + --- Energy gap subspaces: Ext-Act = 1.171 Act-Int = 2.196 + N(occ)= 1.97663 1.24994 1.39075 1.37821 0.00448 + ||g|| = 6.721454e+00 Max(G)= 2.928662e+00 Rot=31,0 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.996631175 Max(X)(2,1) = 0.556871720 + --- SFit(Active Orbitals) + +MACRO-ITERATION 2: + --- Inactive Energy E0 = -64.67880623 Eh +CI-ITERATION 0: + -75.893579154 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.893575943 0.000000000000 ( 0.00) + -75.878759716 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.889873492 Eh DE= -3.441149e-01 + --- Energy gap subspaces: Ext-Act = 0.942 Act-Int = 2.187 + N(occ)= 1.98346 1.24987 1.39482 1.35617 0.01568 + ||g|| = 7.055706e-01 Max(G)= 3.980638e-01 Rot=6,0 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.406674984 Max(X)(2,1) = 0.229579900 + --- SFit(Active Orbitals) + +MACRO-ITERATION 3: + --- Inactive Energy E0 = -64.95111073 Eh +CI-ITERATION 0: + -75.918165643 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.918157082 0.000000000000 ( 0.00) + -75.915178076 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.917416611 Eh DE= -2.754312e-02 + --- Energy gap subspaces: Ext-Act = 0.795 Act-Int = 2.403 + N(occ)= 1.96914 1.24990 1.39932 1.35554 0.02611 + ||g|| = 1.242965e-01 Max(G)= -2.917305e-02 Rot=19,2 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.092817242 Max(X)(28,6) = -0.037335511 + --- SFit(Active Orbitals) + +MACRO-ITERATION 4: + --- Inactive Energy E0 = -64.95431254 Eh +CI-ITERATION 0: + -75.920804154 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.920792864 0.000000000000 ( 0.00) + -75.918387763 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.920197234 Eh DE= -2.780623e-03 + --- Energy gap subspaces: Ext-Act = 0.753 Act-Int = 2.392 + N(occ)= 1.96989 1.24990 1.39988 1.35357 0.02677 + ||g|| = 3.827862e-02 Max(G)= 1.316463e-02 Rot=40,5 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.048261493 Max(X)(2,1) = 0.036981109 + --- SFit(Active Orbitals) + +MACRO-ITERATION 5: + --- Inactive Energy E0 = -64.90952213 Eh +CI-ITERATION 0: + -75.921452437 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.921440122 0.000000000000 ( 0.00) + -75.919260623 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.920901405 Eh DE= -7.041709e-04 + --- Energy gap subspaces: Ext-Act = 0.738 Act-Int = 2.354 + N(occ)= 1.97125 1.24990 1.39992 1.35254 0.02639 + ||g|| = 1.420449e-02 Max(G)= 6.151372e-03 Rot=6,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.026792344 Max(X)(2,1) = 0.018253036 + --- SFit(Active Orbitals) + +MACRO-ITERATION 6: + --- Inactive Energy E0 = -64.85569893 Eh +CI-ITERATION 0: + -75.921745021 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.921732179 0.000000000000 ( 0.00) + -75.919514878 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.921184275 Eh DE= -2.828700e-04 + --- Energy gap subspaces: Ext-Act = 0.723 Act-Int = 2.312 + N(occ)= 1.97285 1.24990 1.39969 1.35175 0.02581 + ||g|| = 9.370330e-03 Max(G)= -3.910891e-03 Rot=19,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.009499615 Max(X)(2,1) = 0.007049455 + --- SFit(Active Orbitals) + +MACRO-ITERATION 7: + --- Inactive Energy E0 = -64.83319376 Eh +CI-ITERATION 0: + -75.921738067 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.921725517 0.000000000000 ( 0.00) + -75.919680251 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.921220475 Eh DE= -3.620079e-05 + --- Energy gap subspaces: Ext-Act = 0.720 Act-Int = 2.296 + N(occ)= 1.97331 1.24990 1.39952 1.35168 0.02558 + ||g|| = 3.583816e-03 Max(G)= 2.337390e-03 Rot=6,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.003212651 Max(X)(2,1) = 0.001992694 + --- SFit(Active Orbitals) + +MACRO-ITERATION 8: + --- Inactive Energy E0 = -64.82153442 Eh +CI-ITERATION 0: + -75.921728934 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.921716420 0.000000000000 ( 0.00) + -75.919724012 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.921224575 Eh DE= -4.099664e-06 + --- Energy gap subspaces: Ext-Act = 0.717 Act-Int = 2.287 + N(occ)= 1.97356 1.24990 1.39946 1.35164 0.02545 + ||g|| = 1.262699e-03 Max(G)= -6.016742e-04 Rot=6,0 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.000740668 Max(X)(4,1) = -0.000401148 + --- SFit(Active Orbitals) + +MACRO-ITERATION 9: + --- Inactive Energy E0 = -64.82115127 Eh +CI-ITERATION 0: + -75.921726607 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.921714068 0.000000000000 ( 0.00) + -75.919732120 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.921224851 Eh DE= -2.756645e-07 + --- Energy gap subspaces: Ext-Act = 0.717 Act-Int = 2.287 + N(occ)= 1.97354 1.24990 1.39947 1.35165 0.02544 + ||g|| = 5.318821e-04 Max(G)= -2.595916e-04 Rot=6,0 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.000401258 Max(X)(4,1) = -0.000259302 +Warning: badly conditioned DIIS matrix, 1 vectors out of 9 destroyed + --- SFit(Active Orbitals) + +MACRO-ITERATION 10: + --- Inactive Energy E0 = -64.82107360 Eh +CI-ITERATION 0: + -75.921727285 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.921714742 0.000000000000 ( 0.00) + -75.919730609 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.921224980 Eh DE= -1.295454e-07 + --- Energy gap subspaces: Ext-Act = 0.717 Act-Int = 2.287 + N(occ)= 1.97352 1.24990 1.39948 1.35166 0.02544 + ||g|| = 1.335916e-04 Max(G)= -5.768227e-05 Rot=5,1 + ---- THE CAS-SCF GRADIENT HAS CONVERGED ---- + --- FINALIZING ORBITALS --- + ---- DOING ONE FINAL ITERATION FOR PRINTING ---- + --- Canonicalize Internal Space + --- Canonicalize External Space + +MACRO-ITERATION 11: + --- Inactive Energy E0 = -64.82107360 Eh + --- All densities will be recomputed +CI-ITERATION 0: + -75.921727285 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.921714742 0.000000000000 ( 0.00) + -75.919730609 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.921224980 Eh DE= 8.017764e-11 + --- Energy gap subspaces: Ext-Act = -0.618 Act-Int = 0.378 + N(occ)= 1.97514 1.74988 1.24990 0.99985 0.02523 + ||g|| = 1.335916e-04 Max(G)= -8.667759e-05 Rot=3,1 +-------------- +CASSCF RESULTS +-------------- + +Final CASSCF energy : -75.921224980 Eh -2065.9216 eV + +---------------- +ORBITAL ENERGIES +---------------- + + NO OCC E(Eh) E(eV) + 0 2.0000 -20.631002 -561.3981 + 1 2.0000 -1.167613 -31.7724 + 2 1.9751 -0.789647 -21.4874 + 3 1.7499 -0.467134 -12.7113 + 4 1.2499 -0.323299 -8.7974 + 5 0.9998 -0.182109 -4.9554 + 6 0.0252 0.671658 18.2767 + 7 0.0000 0.053603 1.4586 + 8 0.0000 0.091199 2.4816 + 9 0.0000 0.194229 5.2852 + 10 0.0000 0.194952 5.3049 + 11 0.0000 0.207136 5.6365 + 12 0.0000 0.266007 7.2384 + 13 0.0000 0.312449 8.5022 + 14 0.0000 0.314769 8.5653 + 15 0.0000 0.364403 9.9159 + 16 0.0000 0.395287 10.7563 + 17 0.0000 0.428811 11.6685 + 18 0.0000 0.472252 12.8506 + 19 0.0000 0.753353 20.4998 + 20 0.0000 0.799201 21.7474 + 21 0.0000 0.975421 26.5426 + 22 0.0000 0.979417 26.6513 + 23 0.0000 1.111417 30.2432 + 24 0.0000 1.129960 30.7478 + 25 0.0000 1.243032 33.8246 + 26 0.0000 1.396875 38.0109 + 27 0.0000 1.401387 38.1337 + 28 0.0000 1.667038 45.3624 + 29 0.0000 1.803913 49.0870 + 30 0.0000 1.804941 49.1149 + 31 0.0000 1.845466 50.2177 + 32 0.0000 2.014212 54.8095 + 33 0.0000 2.025641 55.1205 + 34 0.0000 2.406468 65.4833 + 35 0.0000 2.768425 75.3327 + 36 0.0000 3.533113 96.1409 + 37 0.0000 3.535339 96.2015 + 38 0.0000 3.641703 99.0958 + 39 0.0000 3.659621 99.5833 + 40 0.0000 4.062614 110.5493 + + +--------------------------------------------- +CAS-SCF STATES FOR BLOCK 0 MULT= 3 NROOTS= 1 +--------------------------------------------- + +ROOT 0: E= -75.9217272849 Eh + 0.98654 [ 34]: 22110 + 0.01166 [ 3]: 02112 + + +--------------------------------------------- +CAS-SCF STATES FOR BLOCK 1 MULT= 1 NROOTS= 2 +--------------------------------------------- + +ROOT 0: E= -75.9217147418 Eh + 0.98651 [ 43]: 22110 + 0.01166 [ 5]: 02112 +ROOT 1: E= -75.9197306090 Eh 0.054 eV 435.5 cm**-1 + 0.98546 [ 38]: 21210 + 0.01167 [ 2]: 01212 + + +----------------------------- +SA-CASSCF TRANSITION ENERGIES +------------------------------ + +LOWEST ROOT (ROOT 0 ,MULT 3) = -75.921727285 Eh -2065.935 eV + +STATE ROOT MULT DE/a.u. DE/eV DE/cm**-1 + 1: 0 1 0.000013 0.000 2.8 + 2: 1 1 0.001997 0.054 438.2 + + +-------------- +DENSITY MATRIX +-------------- + + 0 1 2 3 4 + 0 1.975137 0.000000 0.000000 0.000000 0.000000 + 1 0.000000 1.749884 -0.000000 0.000000 -0.000000 + 2 0.000000 -0.000000 1.249901 0.000000 -0.000000 + 3 0.000000 0.000000 0.000000 0.999846 0.000000 + 4 0.000000 -0.000000 -0.000000 0.000000 0.025232 +Trace of the electron density: 6.000000 +Extracting Spin-Density from 2-RDM (MULT=3) ... done +Extracting Spin-Density from 2-RDM (MULT=1) ... done + +------------------- +SPIN-DENSITY MATRIX +------------------- + + 0 1 2 3 4 + 0 0.000493 -0.000000 0.000000 0.000036 -0.017704 + 1 -0.000000 0.000034 0.000000 -0.004054 -0.000005 + 2 0.000000 0.000000 0.498967 -0.000000 -0.000000 + 3 0.000036 -0.004054 -0.000000 0.499966 0.000006 + 4 -0.017704 -0.000005 -0.000000 0.000006 0.000540 +Trace of the spin density: 1.000000 + +----------------- +ENERGY COMPONENTS +----------------- + +One electron energy : -115.296472793 Eh -3137.3765 eV +Two electron energy : 33.909501446 Eh 922.7244 eV +Nuclear repulsion energy : 5.465746367 Eh 148.7305 eV + ---------------- + -75.921224980 + +Kinetic energy : 75.843206665 Eh 2063.7986 eV +Potential energy : -151.764431645 Eh -4129.7201 eV +Virial ratio : -2.001028679 + ---------------- + -75.921224980 + +Core energy : -64.821073603 Eh -1763.8711 eV + + +---------------------------- +LOEWDIN ORBITAL-COMPOSITIONS +---------------------------- + + 0 1 2 3 4 5 + -20.63100 -1.16761 -0.78965 -0.46713 -0.32330 -0.18211 + 2.00000 2.00000 1.97514 1.74988 1.24990 0.99985 + -------- -------- -------- -------- -------- -------- + 0 O s 99.5 76.7 2.5 0.0 0.0 0.0 + 0 O pz 0.0 0.0 0.0 0.0 94.0 0.0 + 0 O px 0.0 9.1 63.8 0.1 0.0 0.0 + 0 O py 0.0 0.0 0.1 93.4 0.0 0.2 + 0 O dz2 0.0 0.0 0.4 0.0 0.0 0.0 + 0 O dx2y2 0.0 0.0 1.0 0.0 0.0 0.0 + 1 H s 0.1 4.6 29.7 0.0 0.0 0.1 + 1 H pz 0.0 0.0 0.0 0.0 5.9 0.0 + 1 H px 0.4 9.5 2.5 0.0 0.0 0.0 + 1 H py 0.0 0.0 0.0 6.5 0.0 0.0 + 2 H s 0.0 0.0 0.0 0.0 0.0 99.7 + + 6 7 8 9 10 11 + 0.67166 0.05360 0.09120 0.19423 0.19495 0.20714 + 0.02523 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 O s 7.0 0.4 0.0 1.1 0.0 2.7 + 0 O pz 0.0 0.0 0.0 0.0 93.6 0.0 + 0 O px 39.9 0.1 0.5 73.9 0.0 12.1 + 0 O py 0.0 0.4 0.4 16.4 0.0 59.8 + 0 O dz2 2.1 0.1 0.0 0.4 0.0 0.0 + 0 O dxz 0.0 0.0 0.0 0.0 0.2 0.0 + 0 O dx2y2 5.8 0.1 0.0 1.4 0.0 0.1 + 0 O dxy 0.0 0.0 0.0 0.0 0.0 0.2 + 1 H s 35.0 93.4 3.6 1.7 0.0 0.5 + 1 H pz 0.0 0.0 0.0 0.0 3.3 0.0 + 1 H px 10.0 0.9 0.2 0.3 0.0 0.1 + 1 H py 0.0 0.0 0.1 0.7 0.0 3.1 + 2 H s 0.0 4.3 93.9 0.2 0.0 0.3 + 2 H pz 0.0 0.0 0.0 0.0 2.9 0.0 + 2 H px 0.0 0.1 0.2 3.5 0.0 1.6 + 2 H py 0.0 0.2 1.0 0.3 0.0 19.6 + + 12 13 14 15 16 17 + 0.26601 0.31245 0.31477 0.36440 0.39529 0.42881 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 O s 79.7 0.0 0.7 7.2 0.0 2.0 + 0 O pz 0.0 2.2 0.0 0.0 7.2 0.0 + 0 O px 3.1 0.0 3.8 1.2 0.0 1.6 + 0 O py 4.6 0.0 0.2 4.8 0.0 14.3 + 0 O dz2 0.6 0.0 0.1 0.2 0.0 0.1 + 0 O dxz 0.0 0.0 0.0 0.0 8.6 0.0 + 0 O dx2y2 2.4 0.0 0.3 0.0 0.0 0.0 + 0 O dxy 0.0 0.0 0.1 2.3 0.0 7.0 + 1 H s 1.7 0.0 0.3 0.8 0.0 0.9 + 1 H pz 0.0 2.5 0.0 0.0 82.5 0.0 + 1 H px 1.7 0.0 0.4 0.4 0.0 2.6 + 1 H py 0.7 0.0 0.6 33.8 0.0 47.4 + 2 H s 0.2 0.0 0.0 1.0 0.0 0.8 + 2 H pz 0.0 95.3 0.0 0.0 1.8 0.0 + 2 H px 3.1 0.0 80.8 8.3 0.0 0.9 + 2 H py 2.2 0.0 12.8 40.0 0.0 22.3 + + 18 19 20 21 22 23 + 0.47225 0.75335 0.79920 0.97542 0.97942 1.11142 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 O s 5.9 3.4 3.2 0.0 0.0 0.0 + 0 O pz 0.0 0.0 0.0 0.0 0.0 4.8 + 0 O px 3.4 1.4 2.0 0.0 0.0 0.0 + 0 O py 1.1 0.1 0.2 0.0 0.1 0.0 + 0 O dz2 0.2 3.2 0.5 0.0 75.4 0.0 + 0 O dxz 0.0 0.0 0.0 0.1 0.0 81.5 + 0 O dyz 0.0 0.0 0.0 99.9 0.0 0.1 + 0 O dx2y2 0.2 5.2 6.0 0.0 23.5 0.0 + 0 O dxy 0.3 0.0 0.5 0.0 0.0 0.0 + 1 H s 4.6 47.3 27.0 0.0 0.0 0.0 + 1 H pz 0.0 0.0 0.0 0.0 0.0 13.6 + 1 H px 80.4 0.9 0.5 0.0 0.0 0.0 + 1 H py 0.7 0.1 0.1 0.0 0.0 0.0 + 2 H s 0.2 38.2 60.0 0.0 0.5 0.0 + 2 H px 1.4 0.1 0.1 0.0 0.1 0.0 + 2 H py 1.7 0.0 0.0 0.0 0.3 0.0 + + 24 25 26 27 28 29 + 1.12996 1.24303 1.39688 1.40139 1.66704 1.80391 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 O s 0.1 3.3 0.0 0.0 28.5 0.0 + 0 O pz 0.0 0.0 94.8 0.0 0.0 0.0 + 0 O px 0.6 31.1 0.0 0.0 32.2 0.0 + 0 O py 4.3 0.2 0.0 95.2 0.1 0.0 + 0 O dz2 0.6 10.6 0.0 0.0 4.4 0.0 + 0 O dxz 0.0 0.0 2.0 0.0 0.0 0.0 + 0 O dx2y2 1.0 35.9 0.0 0.1 13.9 0.0 + 0 O dxy 79.1 1.9 0.0 1.3 0.0 0.0 + 1 H s 0.1 12.8 0.0 0.0 15.3 0.0 + 1 H pz 0.0 0.0 3.1 0.0 0.0 0.0 + 1 H px 0.1 3.2 0.0 0.0 4.2 0.0 + 1 H py 13.9 0.3 0.0 3.1 0.0 0.0 + 2 H s 0.2 0.2 0.0 0.0 0.0 0.0 + 2 H pz 0.0 0.0 0.0 0.0 0.0 99.9 + 2 H py 0.1 0.5 0.0 0.1 1.4 0.0 + + 30 31 32 33 34 35 + 1.80494 1.84547 2.01421 2.02564 2.40647 2.76843 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 O s 0.0 0.6 0.0 0.0 24.1 42.0 + 0 O pz 0.0 0.0 3.2 0.0 0.0 0.0 + 0 O px 0.1 0.9 0.0 0.0 5.6 9.8 + 0 O py 0.0 0.3 0.0 3.7 0.0 0.0 + 0 O dz2 0.0 0.1 0.0 0.0 0.6 7.4 + 0 O dxz 0.0 0.0 9.9 0.0 0.0 0.0 + 0 O dx2y2 0.0 0.0 0.0 0.1 1.9 21.7 + 0 O dxy 0.0 0.2 0.0 9.6 0.0 0.1 + 1 H s 0.1 0.2 0.0 0.0 0.3 13.0 + 1 H pz 0.0 0.0 86.9 0.0 0.0 0.0 + 1 H px 0.0 0.1 0.0 0.0 67.3 5.9 + 1 H py 0.1 0.9 0.0 85.6 0.1 0.0 + 2 H px 86.9 12.7 0.0 0.0 0.0 0.0 + 2 H py 12.8 83.8 0.0 0.9 0.0 0.0 + + 36 37 38 39 40 + 3.53311 3.53534 3.64170 3.65962 4.06261 + 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- + 0 O s 0.0 0.0 0.0 0.0 9.1 + 0 O pz 0.0 0.0 0.2 0.0 0.0 + 0 O px 0.0 0.0 0.0 0.0 3.7 + 0 O py 0.0 0.0 0.0 0.2 0.0 + 0 O dz2 0.0 75.8 0.0 0.1 17.0 + 0 O dxz 0.1 0.0 97.6 0.0 0.0 + 0 O dyz 99.9 0.0 0.1 0.0 0.0 + 0 O dx2y2 0.0 24.2 0.0 0.4 54.5 + 0 O dxy 0.0 0.0 0.0 97.0 0.4 + 1 H s 0.0 0.0 0.0 0.0 7.0 + 1 H pz 0.0 0.0 2.1 0.0 0.0 + 1 H px 0.0 0.0 0.0 0.0 8.3 + 1 H py 0.0 0.0 0.0 2.3 0.0 + +---------------------------- +LOEWDIN REDUCED ACTIVE MOs +---------------------------- + + 0 1 2 3 4 5 + -20.63100 -1.16761 -0.78965 -0.46713 -0.32330 -0.18211 + 2.00000 2.00000 1.97514 1.74988 1.24990 0.99985 + -------- -------- -------- -------- -------- -------- + 0 O s 99.5 76.7 2.5 0.0 0.0 0.0 + 0 O pz 0.0 0.0 0.0 0.0 94.0 0.0 + 0 O px 0.0 9.1 63.8 0.1 0.0 0.0 + 0 O py 0.0 0.0 0.1 93.4 0.0 0.2 + 1 H s 0.1 4.6 29.7 0.0 0.0 0.1 + 1 H pz 0.0 0.0 0.0 0.0 5.9 0.0 + 1 H px 0.4 9.5 2.5 0.0 0.0 0.0 + 1 H py 0.0 0.0 0.0 6.5 0.0 0.0 + 2 H s 0.0 0.0 0.0 0.0 0.0 99.7 + + 6 7 8 9 10 11 + 0.67166 0.05360 0.09120 0.19423 0.19495 0.20714 + 0.02523 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 O s 7.0 0.4 0.0 1.1 0.0 2.7 + 0 O pz 0.0 0.0 0.0 0.0 93.6 0.0 + 0 O px 39.9 0.1 0.5 73.9 0.0 12.1 + 0 O py 0.0 0.4 0.4 16.4 0.0 59.8 + 0 O dx2y2 5.8 0.1 0.0 1.4 0.0 0.1 + 1 H s 35.0 93.4 3.6 1.7 0.0 0.5 + 1 H px 10.0 0.9 0.2 0.3 0.0 0.1 + 2 H s 0.0 4.3 93.9 0.2 0.0 0.3 + 2 H py 0.0 0.2 1.0 0.3 0.0 19.6 + +------------------------------------------------------------------------------ + ORCA POPULATION ANALYSIS +------------------------------------------------------------------------------ +Input electron density ... ho-h_cas_aDZ_scanSA.scfp +Input spin density ... ho-h_cas_aDZ_scanSA.scfr +BaseName (.gbw .S,...) ... ho-h_cas_aDZ_scanSA + + ******************************** + * MULLIKEN POPULATION ANALYSIS * + ******************************** + +------------------------------------------ +MULLIKEN ATOMIC CHARGES AND SPIN DENSITIES +------------------------------------------ + 0 O : -0.196948 0.515278 + 1 H : 0.196976 -0.015393 + 2 H : -0.000028 0.500114 +Sum of atomic charges : -0.0000000 +Sum of atomic spin densities: 1.0000000 + +--------------------------------------------------- +MULLIKEN REDUCED ORBITAL CHARGES AND SPIN DENSITIES +--------------------------------------------------- +CHARGE + 0 O s : 3.911187 s : 3.911187 + pz : 1.236867 p : 4.283883 + px : 1.322980 + py : 1.724036 + dz2 : -0.000238 d : 0.001878 + dxz : 0.001291 + dyz : 0.000001 + dx2y2 : -0.000910 + dxy : 0.001734 + 1 H s : 0.732346 s : 0.732346 + pz : 0.011743 p : 0.070679 + px : 0.035293 + py : 0.023643 + 2 H s : 1.000060 s : 1.000060 + pz : -0.000002 p : -0.000032 + px : -0.000006 + py : -0.000024 + +SPIN + 0 O s : 0.003576 s : 0.003576 + pz : 0.493764 p : 0.511047 + px : 0.017368 + py : -0.000085 + dz2 : 0.000026 d : 0.000655 + dxz : 0.000515 + dyz : 0.000001 + dx2y2 : 0.000111 + dxy : 0.000002 + 1 H s : -0.020287 s : -0.020287 + pz : 0.004688 p : 0.004895 + px : 0.000199 + py : 0.000007 + 2 H s : 0.500106 s : 0.500106 + pz : -0.000001 p : 0.000008 + px : 0.000000 + py : 0.000008 + + + ******************************* + * LOEWDIN POPULATION ANALYSIS * + ******************************* + +----------------------------------------- +LOEWDIN ATOMIC CHARGES AND SPIN DENSITIES +----------------------------------------- + 0 O : 0.127344 0.480869 + 1 H : -0.129100 0.020492 + 2 H : 0.001756 0.498640 + +-------------------------------------------------- +LOEWDIN REDUCED ORBITAL CHARGES AND SPIN DENSITIES +-------------------------------------------------- +CHARGE + 0 O s : 3.575516 s : 3.575516 + pz : 1.175471 p : 4.266259 + px : 1.453723 + py : 1.637065 + dz2 : 0.007646 d : 0.030881 + dxz : 0.000291 + dyz : 0.000000 + dx2y2 : 0.022464 + dxy : 0.000480 + 1 H s : 0.689840 s : 0.689840 + pz : 0.074138 p : 0.439259 + px : 0.251596 + py : 0.113525 + 2 H s : 0.998078 s : 0.998078 + pz : 0.000000 p : 0.000166 + px : 0.000021 + py : 0.000144 + +SPIN + 0 O s : 0.000753 s : 0.000753 + pz : 0.469254 p : 0.481116 + px : 0.010963 + py : 0.000899 + dz2 : -0.000289 d : -0.001000 + dxz : 0.000116 + dyz : 0.000000 + dx2y2 : -0.000825 + dxy : -0.000003 + 1 H s : -0.010733 s : -0.010733 + pz : 0.029596 p : 0.031225 + px : 0.001608 + py : 0.000021 + 2 H s : 0.498625 s : 0.498625 + pz : 0.000000 p : 0.000015 + px : -0.000000 + py : 0.000015 + + + ***************************** + * MAYER POPULATION ANALYSIS * + ***************************** + + NA - Mulliken gross atomic population + ZA - Total nuclear charge + QA - Mulliken gross atomic charge + VA - Mayer's total valence + BVA - Mayer's bonded valence + FA - Mayer's free valence + + ATOM NA ZA QA VA BVA FA + 0 O 8.1969 8.0000 -0.1969 2.2942 0.8876 1.4065 + 1 H 0.8030 1.0000 0.1970 0.9517 0.8885 0.0632 + 2 H 1.0000 1.0000 -0.0000 0.9997 -0.0005 1.0001 + + Mayer bond orders larger than 0.100000 +B( 0-O , 1-H ) : 0.8883 + +------------------ +MOLECULAR ORBITALS +------------------ + 0 1 2 3 4 5 + -20.63100 -1.16761 -0.78965 -0.46713 -0.32330 -0.18211 + 2.00000 2.00000 1.97514 1.74988 1.24990 0.99985 + -------- -------- -------- -------- -------- -------- + 0O 1s 1.001279 -0.000591 0.002280 0.000022 0.000000 0.000003 + 0O 2s 0.001355 0.487125 0.094829 0.000194 -0.000000 0.001917 + 0O 3s -0.006797 0.543310 -0.041038 -0.000041 -0.000000 0.004400 + 0O 4s -0.003179 0.068425 -0.034473 -0.001861 -0.000000 0.005503 + 0O 1pz 0.000000 0.000000 -0.000000 -0.000091 0.669005 0.000001 + 0O 1px -0.000043 -0.178616 0.505444 0.021182 0.000003 -0.001379 + 0O 1py 0.000003 0.005554 -0.016314 0.654641 0.000093 0.013505 + 0O 2pz -0.000000 0.000000 -0.000000 -0.000063 0.447332 0.000001 + 0O 2px -0.002688 -0.128176 0.228827 0.014613 0.000002 0.000599 + 0O 2py 0.000082 0.004004 -0.007242 0.451011 0.000062 0.008754 + 0O 3pz 0.000000 0.000000 -0.000000 -0.000008 0.045632 0.000000 + 0O 3px -0.001132 0.000079 0.026682 0.000760 0.000000 0.000453 + 0O 3py 0.000075 0.000010 -0.001669 0.059535 0.000006 0.002930 + 0O 1dz2 -0.000176 0.000713 -0.011637 -0.000000 -0.000000 0.000057 + 0O 1dxz -0.000000 -0.000000 -0.000000 -0.000002 0.012301 0.000000 + 0O 1dyz -0.000000 -0.000000 -0.000000 0.000000 -0.000395 0.000000 + 0O 1dx2y2 0.000045 -0.001469 0.019905 0.000766 0.000000 0.000081 + 0O 1dxy -0.000005 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-0.000080 0.005900 0.000002 -0.589151 + 2H 2s 0.000045 -0.000502 -0.000122 0.003726 0.000002 -0.489729 + 2H 3s -0.000093 0.000301 0.001330 -0.001718 -0.000000 -0.017261 + 2H 1pz 0.000000 0.000000 0.000000 -0.000000 0.000062 -0.000000 + 2H 1px -0.000003 0.000026 0.000052 -0.000017 -0.000000 -0.000042 + 2H 1py -0.000007 0.000039 0.000094 0.000075 0.000000 -0.000429 + 2H 2pz -0.000000 -0.000000 -0.000000 0.000000 -0.000372 -0.000000 + 2H 2px 0.000015 -0.000179 -0.000196 -0.000228 -0.000000 -0.000800 + 2H 2py 0.000018 0.000035 -0.000671 0.000541 0.000000 -0.003367 + 6 7 8 9 10 11 + 0.67166 0.05360 0.09120 0.19423 0.19495 0.20714 + 0.02523 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0O 1s -0.077373 -0.006019 -0.001486 -0.019342 -0.000004 -0.007552 + 0O 2s -0.319645 0.009455 -0.009555 0.018231 0.000004 0.025384 + 0O 3s -0.298129 0.117409 -0.009345 0.405302 0.000074 0.189873 + 0O 4s -0.138063 1.568432 0.251901 1.521681 0.000272 0.072216 + 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-0.004470 + 0O 2dxz -0.000000 -0.000000 0.000000 0.000008 -0.042776 0.000001 + 0O 2dyz -0.000001 -0.000000 0.000000 -0.000000 0.000578 -0.000000 + 0O 2dx2y2 -0.001253 0.026742 0.006284 0.041724 0.000008 0.012825 + 0O 2dxy -0.000237 -0.000787 -0.008882 0.015531 0.000002 -0.026776 + 1H 1s 0.962924 0.056386 0.017778 -0.106117 -0.000019 -0.025350 + 1H 2s 0.282038 -0.642094 -0.038484 -1.950484 -0.000352 -0.429647 + 1H 3s 0.014587 -1.789971 -0.649311 -0.346433 -0.000064 -0.098093 + 1H 1pz -0.000000 0.000000 0.000000 0.000002 -0.009996 0.000000 + 1H 1px -0.054801 0.013052 -0.001096 0.023366 0.000004 0.004416 + 1H 1py 0.001787 -0.000189 -0.002651 0.003134 0.000000 -0.007285 + 1H 2pz -0.000000 -0.000000 -0.000000 -0.000044 0.252579 -0.000004 + 1H 2px -0.052513 0.321275 0.053071 0.191882 0.000034 -0.025588 + 1H 2py 0.003134 -0.019584 0.067357 -0.105468 -0.000015 0.168378 + 2H 1s -0.000647 0.025492 -0.076831 -0.014965 -0.000002 0.041978 + 2H 2s 0.001010 0.129787 -0.755888 -0.041416 -0.000008 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-0.000088 -0.001384 0.000343 0.000000 -0.024699 -0.000000 + 2H 2pz -0.000000 -0.000000 0.000000 0.012436 -0.000000 0.028510 + 2H 2px 0.160706 -0.072186 -0.060242 0.000000 0.026129 0.000001 + 2H 2py -0.174736 0.029958 0.041672 0.000000 -0.059498 -0.000003 + 24 25 26 27 28 29 + 1.12996 1.24303 1.39688 1.40139 1.66704 1.80391 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0O 1s 0.000290 -0.034720 -0.000000 -0.006118 0.352422 -0.000000 + 0O 2s 0.016194 0.036191 -0.000000 -0.011820 0.881418 -0.000000 + 0O 3s 0.143325 1.397694 0.000001 0.059581 -1.045747 0.000000 + 0O 4s 0.310079 2.844328 0.000002 0.061236 0.918211 -0.000001 + 0O 1pz 0.000006 -0.000000 -0.959154 0.000023 0.000000 -0.015097 + 0O 1px -0.060881 -0.481063 0.000000 0.017806 -0.488638 0.000000 + 0O 1py -0.128366 -0.009523 0.000025 0.968079 0.027853 -0.000000 + 0O 2pz -0.000001 0.000000 1.433645 -0.000036 -0.000000 0.013472 + 0O 2px 0.157605 1.502292 0.000000 -0.000988 1.382319 -0.000000 + 0O 2py -0.023043 0.007432 -0.000035 -1.430994 -0.060548 0.000000 + 0O 3pz 0.000020 -0.000000 -0.198517 0.000005 -0.000000 -0.061558 + 0O 3px 0.056751 0.341138 -0.000000 -0.014581 -0.038939 -0.000000 + 0O 3py -0.699007 0.146635 0.000007 0.286357 0.034259 -0.000000 + 0O 1dz2 -0.003139 -0.031679 -0.000000 -0.001991 0.036284 0.000000 + 0O 1dxz -0.000000 -0.000000 -0.000826 0.000000 0.000000 -0.000575 + 0O 1dyz 0.000000 -0.000000 0.000003 -0.000000 0.000000 -0.002121 + 0O 1dx2y2 0.006527 0.053276 0.000000 0.002116 -0.060942 0.000000 + 0O 1dxy 0.016613 -0.005092 -0.000000 0.000514 0.004528 0.000000 + 0O 2dz2 0.078488 0.357070 0.000000 0.012870 -0.516270 0.000000 + 0O 2dxz 0.000039 -0.000001 0.311801 -0.000008 0.000000 -0.034080 + 0O 2dyz -0.000001 0.000000 -0.010494 0.000000 0.000002 -0.007140 + 0O 2dx2y2 -0.117177 -0.656124 -0.000002 -0.060346 0.902316 -0.000000 + 0O 2dxy -1.171184 0.193428 -0.000007 -0.263188 -0.045356 -0.000000 + 1H 1s -0.003023 0.205203 0.000001 0.029387 -1.425241 0.000000 + 1H 2s -0.371047 -3.836321 -0.000003 -0.129884 0.181929 0.000001 + 1H 3s -0.119504 -0.339005 0.000001 0.046540 -0.261475 0.000000 + 1H 1pz 0.000002 -0.000000 0.008542 0.000000 -0.000000 0.025367 + 1H 1px 0.031506 0.318182 0.000000 0.011645 -0.104916 0.000000 + 1H 1py -0.046725 -0.012246 -0.000001 -0.018945 -0.002187 0.000000 + 1H 2pz -0.000031 0.000001 -0.533974 0.000012 0.000000 0.038884 + 1H 2px 0.195395 1.532300 0.000002 0.067572 -0.274211 -0.000000 + 1H 2py 0.993097 -0.237503 0.000013 0.469875 -0.009309 0.000000 + 2H 1s -0.068991 0.085293 0.000000 0.013323 0.015079 0.000000 + 2H 2s 0.119868 -0.122361 -0.000000 -0.014798 -0.012982 -0.000000 + 2H 3s 0.054996 -0.016239 -0.000002 -0.067742 -0.023839 0.000000 + 2H 1pz -0.000000 0.000000 0.011802 -0.000000 -0.000000 -1.130960 + 2H 1px 0.006919 -0.010063 -0.000000 -0.019636 -0.014400 -0.000001 + 2H 1py -0.007682 0.041663 0.000000 0.018977 0.118219 -0.000000 + 2H 2pz -0.000001 0.000000 0.008005 -0.000000 0.000000 0.501976 + 2H 2px 0.042244 -0.030883 -0.000001 -0.022210 -0.001008 0.000001 + 2H 2py -0.091818 0.095146 0.000001 0.044085 -0.007407 0.000000 + 30 31 32 33 34 35 + 1.80494 1.84547 2.01421 2.02564 2.40647 2.76843 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0O 1s 0.009000 0.031300 -0.000000 0.003578 0.547818 0.766037 + 0O 2s 0.022947 0.083527 -0.000001 0.009837 1.227088 1.506535 + 0O 3s -0.025964 -0.005902 -0.000000 0.002606 -1.611807 -4.741100 + 0O 4s -0.125201 0.554581 -0.000005 0.069041 -1.016040 -3.511571 + 0O 1pz 0.000000 0.000000 -0.007619 -0.000001 0.000000 -0.000000 + 0O 1px -0.011492 -0.093175 0.000001 -0.017974 0.562517 -0.063403 + 0O 1py -0.012181 0.036042 -0.000001 0.020301 -0.014879 0.001801 + 0O 2pz 0.000000 0.000000 0.500398 0.000037 0.000000 -0.000000 + 0O 2px 0.050255 0.315803 -0.000003 0.038832 -0.450267 -2.782511 + 0O 2py 0.034643 -0.025691 0.000037 -0.523792 0.005312 0.091821 + 0O 3pz 0.000000 -0.000000 -0.130688 -0.000009 -0.000000 0.000000 + 0O 3px -0.114845 0.019722 0.000001 -0.014044 -0.166446 -1.089780 + 0O 3py -0.007121 0.256495 -0.000015 0.206336 0.033749 0.033575 + 0O 1dz2 0.003248 -0.005211 0.000000 -0.001427 0.007444 -0.168177 + 0O 1dxz -0.000000 -0.000000 -0.072572 -0.000005 0.000000 -0.000000 + 0O 1dyz 0.000000 0.000000 0.002272 0.000000 0.000001 -0.000001 + 0O 1dx2y2 -0.004530 -0.012125 -0.000000 0.001827 -0.010941 0.284746 + 0O 1dxy -0.002338 -0.004298 -0.000005 0.074358 0.002667 -0.019690 + 0O 2dz2 -0.009010 -0.076914 0.000001 -0.010012 -0.022309 0.701618 + 0O 2dxz 0.000000 0.000000 0.759363 0.000056 0.000000 0.000000 + 0O 2dyz 0.000000 0.000000 -0.025150 -0.000002 -0.000000 0.000001 + 0O 2dx2y2 0.021077 0.059526 0.000003 -0.045955 0.034238 -1.206607 + 0O 2dxy 0.016617 0.110739 0.000053 -0.744168 -0.001883 0.078398 + 1H 1s -0.072913 -0.137599 0.000001 -0.017709 0.005746 2.414972 + 1H 2s 0.196793 -0.497455 0.000005 -0.071634 1.471651 5.129923 + 1H 3s 0.004808 0.013063 -0.000002 0.026314 0.255142 0.436548 + 1H 1pz -0.000000 -0.000001 -1.347457 -0.000098 -0.000000 0.000000 + 1H 1px 0.008364 -0.007576 -0.000003 0.040085 1.120117 -1.079324 + 1H 1py -0.032190 -0.122670 -0.000097 1.342410 -0.030058 0.034609 + 1H 2pz -0.000000 0.000000 0.153981 0.000011 0.000000 -0.000000 + 1H 2px -0.014663 0.131667 -0.000001 0.018337 -1.107088 -1.563025 + 1H 2py -0.009223 -0.133785 0.000015 -0.195349 0.022543 0.055530 + 2H 1s -0.000392 0.010869 -0.000001 0.019043 -0.005625 -0.021942 + 2H 2s 0.001277 0.014569 0.000002 -0.026775 0.018785 0.042353 + 2H 3s -0.003068 -0.127528 0.000003 -0.039207 -0.044314 -0.045608 + 2H 1pz 0.000001 -0.000000 -0.025033 -0.000002 -0.000000 0.000000 + 2H 1px -1.055727 0.411818 -0.000001 0.015194 0.017281 -0.020070 + 2H 1py -0.405128 -1.056844 0.000009 -0.120909 -0.015982 -0.000757 + 2H 2pz -0.000001 0.000000 0.019177 0.000001 0.000000 -0.000000 + 2H 2px 0.470593 -0.218684 0.000001 -0.019557 -0.017474 0.038774 + 2H 2py 0.181026 0.559873 -0.000008 0.104863 0.014955 -0.011441 + 36 37 38 39 40 + 3.53311 3.53534 3.64170 3.65962 4.06261 + 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- + 0O 1s 0.000001 0.005931 0.000000 0.005233 0.300729 + 0O 2s 0.000002 0.010214 0.000001 0.010534 0.539013 + 0O 3s -0.000011 -0.046080 -0.000002 -0.029026 -2.585329 + 0O 4s -0.000007 -0.014274 -0.000001 -0.010609 -1.315076 + 0O 1pz -0.000153 0.000000 -0.027922 0.000002 -0.000000 + 0O 1px -0.000001 -0.007162 -0.000001 -0.006077 -0.209284 + 0O 1py 0.000000 0.003401 -0.000002 -0.023909 0.004749 + 0O 2pz 0.000401 -0.000000 0.112491 -0.000009 0.000000 + 0O 2px -0.000007 -0.018662 0.000000 0.004048 -1.588016 + 0O 2py 0.000000 -0.008776 0.000008 0.101357 0.056998 + 0O 3pz -0.000533 -0.000000 0.222702 -0.000019 0.000000 + 0O 3px -0.000002 -0.012967 -0.000001 -0.012971 -0.227098 + 0O 3py 0.000000 0.021828 0.000023 0.273526 -0.027406 + 0O 1dz2 0.000009 1.017330 0.000004 0.038984 0.620914 + 0O 1dxz 0.036183 0.000000 -1.197392 0.000100 -0.000000 + 0O 1dyz 1.165004 -0.000008 0.037246 -0.000003 -0.000003 + 0O 1dx2y2 0.000002 0.569436 -0.000006 -0.073629 -1.106444 + 0O 1dxy 0.000000 -0.001290 -0.000100 -1.196724 0.088239 + 0O 2dz2 -0.000003 -0.495412 -0.000002 -0.018875 0.018245 + 0O 2dxz -0.017791 -0.000000 0.688528 -0.000057 0.000000 + 0O 2dyz -0.572529 0.000004 -0.021444 0.000002 0.000002 + 0O 2dx2y2 -0.000004 -0.291657 0.000003 0.036198 -0.009016 + 0O 2dxy 0.000000 0.001875 0.000058 0.696436 -0.012942 + 1H 1s 0.000008 0.028900 0.000001 0.013228 1.583765 + 1H 2s 0.000011 0.025609 0.000001 0.007844 2.104252 + 1H 3s 0.000001 0.016408 0.000003 0.032428 0.126212 + 1H 1pz 0.000117 -0.000000 0.148605 -0.000012 0.000000 + 1H 1px -0.000005 -0.017375 -0.000000 -0.002561 -1.130910 + 1H 1py 0.000000 -0.000309 0.000013 0.155065 0.031324 + 1H 2pz -0.000078 0.000000 -0.430017 0.000036 -0.000000 + 1H 2px -0.000004 -0.011291 -0.000002 -0.021890 -0.799471 + 1H 2py 0.000000 -0.003313 -0.000038 -0.460135 0.051793 + 2H 1s 0.000000 0.008336 0.000001 0.013035 -0.012664 + 2H 2s 0.000000 -0.006528 -0.000002 -0.027839 0.020550 + 2H 3s -0.000000 -0.017325 -0.000003 -0.030026 0.009143 + 2H 1pz -0.004444 0.000000 0.006826 -0.000001 0.000000 + 2H 1px 0.000000 0.009065 0.000001 0.007028 -0.005655 + 2H 1py -0.000000 -0.020671 -0.000001 -0.013695 0.014354 + 2H 2pz 0.006172 -0.000000 -0.013237 0.000001 -0.000000 + 2H 2px -0.000000 -0.013703 -0.000002 -0.019526 0.015085 + 2H 2py 0.000000 0.031627 0.000004 0.042980 -0.036046 + + + +------------------------------------------------------------- + Forming the transition density ... done in 0.0 sec +------------------------------------------------------------- +Memory for address arrays ... done +Make address arrays ... done +Memory for buffers ... done +Setting up spin-function prototypes ... (MAXOPEN=4) 2 4 6 done +Trivial cases - DOMO's ... done ( 0.0 MB) +Number of open shells ... 2 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Number of open shells ... 4 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Coupling container construction done +Memory for address arrays ... done +Make address arrays ... done +Memory for buffers ... done +Setting up spin-function prototypes ... (MAXOPEN=4) 0 2 4 6 done +Trivial cases - DOMO's ... done ( 0.0 MB) +Number of open shells ... 0 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Number of open shells ... 2 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Number of open shells ... 4 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Coupling container construction done + +-------------- +CASSCF TIMINGS +-------------- + +Total time ... 6.4 sec +Sum of individual times ... 5.9 sec ( 91.9%) + +Calculation of AO operators + F(Core) operator ... 0.1 sec ( 0.9%) + G(Act) operator ... 0.1 sec ( 1.4%) +Calculation of MO transformed quantities + J(MO) operators ... 2.6 sec ( 41.0%) + AO->MO one electron integrals ... 0.0 sec ( 0.0%) +Configuration interaction steps + CI-setup phase ... 0.2 sec ( 3.8%) + CI-solution phase ... 2.7 sec ( 42.6%) + Generation of densities ... 0.0 sec ( 0.3%) +Orbital improvement steps + Orbital gradient ... 0.0 sec ( 0.1%) + O(1) converger ... 0.1 sec ( 1.4%) +CPCM steps + Total CPCM time ... 0.0 sec ( 0.2%) +Properties ... 0.0 sec ( 0.1%) + SOC integral calculation ... 0.0 sec ( 0.0%) + SSC RMEs (incl. integrals) ... 0.0 sec ( 0.0%) + SOC RMEs ... 0.0 sec ( 0.0%) + +Maximum memory used throughout the entire CASSCF-calculation: 30.8 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +------------------------------------------------------------------------------ + ORCA PROPERTY INTEGRAL CALCULATIONS +------------------------------------------------------------------------------ + +GBWName ... ho-h_cas_aDZ_scanSA.gbw +Number of atoms ... 3 +Number of basis functions ... 47 +Max core memory ... 2000 MB + +Dipole integrals ... YES +Quadrupole integrals ... NO +Linear momentum integrals ... NO +Angular momentum integrals ... YES +Higher moments length integrals ... NO +Higher moments velocity integrals ... NO +Kinetic energy integrals ... NO +GIAO right hand sides ... NO +GIAO dipole derivative integrals ... NO +SOC integrals ... NO +EPR diamagnetic integrals (GIAO) ... NO +EPR gauge integrals ... NO +Field gradient integrals ... NO ( 0 nuclei) +Spin-dipole/Fermi contact integrals ... NO ( 0 nuclei) +Contact density integrals ... NO ( 0 nuclei) +Nucleus-orbit integrals ... NO ( 0 nuclei) +Geometric perturbations ... NO ( 3 nuclei) + +Choice of electric origin ... Center of mass +Position of electric origin ... ( 0.3150, -2.9060, -0.0080) +Choice of magnetic origin ... GIAO +Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) + +Calculating integrals ... Electric Dipole (Length) done ( 0.0 sec) +Calculating integrals ... Angular Momentum (ElOri) done ( 0.0 sec) + +Property integrals calculated in 0.0 sec + +Maximum memory used throughout the entire PROPINT-calculation: 3.7 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + ORCA-CASSCF +------------------------------------------------------------------------------- + +Setting up the integral package ... done + + +========================================== +CASSCF UV, CD spectra and dipole moments +========================================== +Calculating Transition_Moments ... + +-------------- +CASSCF TIMINGS +-------------- + +Total time ... 0.1 sec +Sum of individual times ... 0.1 sec ( 76.6%) + +Calculation of AO operators +Calculation of MO transformed quantities +Configuration interaction steps + CI-setup phase ... 0.1 sec ( 76.6%) +Orbital improvement steps + +Maximum memory used throughout the entire CASSCF-calculation: 24.6 MB + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -75.921224980115 +------------------------- -------------------- + + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) +Two-electron gradient (SHARK) ... done ( 0.0 sec) + +WARNING: THERE ARE 3 CONSTRAINED CARTESIAN COORDINATES + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 O : -0.008015165 0.000280955 -0.000000002 + 2 H : 0.008011624 -0.000272585 0.000000002 + 3 H : 0.000003542 -0.000008370 0.000000000 + +Difference to translation invariance: + : -0.0000000000 -0.0000000000 0.0000000000 + +Difference to rotation invariance: + : 0.0000000022 -0.0000000022 -0.0000227497 + +Norm of the Cartesian gradient ... 0.0113394143 +RMS gradient ... 0.0037798048 +MAX gradient ... 0.0080151655 + +------- +TIMINGS +------- + +Total SCF gradient time .... 0.041 sec + +Densities .... 0.001 sec ( 1.9%) +One electron gradient .... 0.005 sec ( 11.9%) +Two electron gradient .... 0.022 sec ( 54.2%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 11.5 MB +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (2022 redundants) done +Validating the new internal coordinates .... (2022 redundants) done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 3 +Number of internal coordinates .... 6 +Current Energy .... -75.921224980 Eh +Current gradient norm .... 0.011339414 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.300 +Evaluating the initial hessian .... (Almloef) done +Projecting the Hessian .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.999818479 +Lowest eigenvalues of augmented Hessian: + -0.000136064 0.042707056 0.429380016 1000.000000000 1000.000000000 +Length of the computed step .... 0.019056259 +The final length of the internal step .... 0.019056259 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0077796852 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0041121259 RMS(Int)= 0.0077792523 +Imposing constraints: + Iter 0: RMS(Cart)= 0.0000002391 RMS(Int)= 0.0000003866 +CONVERGED +done +Storing new coordinates .... done + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + RMS gradient 0.0030976501 0.0001000000 NO + MAX gradient 0.0071841603 0.0003000000 NO + RMS step 0.0077796852 0.0020000000 NO + MAX step 0.0169721903 0.0040000000 NO + ........................................................ + Max(Bonds) 0.0090 Max(Angles) 0.10 + Max(Dihed) 0.00 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(H 1,O 0) 0.9871 0.007371 -0.0090 0.9781 + 2. B(H 2,O 0) 4.0000 -0.001046 -0.0000 4.0000 C + 3. B(H 2,H 1) 4.4558 0.001074 -0.0044 4.4514 + 4. A(H 1,O 0,H 2) 111.39 -0.001249 0.03 111.42 + 5. A(O 0,H 1,H 2) 56.71 0.000340 0.07 56.78 + 6. A(O 0,H 2,H 1) 11.90 0.000909 -0.10 11.80 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 5.988 %) +Internal coordinates : 0.000 s ( 0.419 %) +B/P matrices and projection : 0.000 s ( 3.323 %) +Hessian update/contruction : 0.001 s (41.916 %) +Making the step : 0.000 s (11.916 %) +Converting the step to Cartesian: 0.000 s ( 0.838 %) +Storing new data : 0.001 s (15.210 %) +Checking convergence : 0.000 s ( 0.090 %) +Final printing : 0.001 s (20.000 %) +Total time : 0.003 s + +Time for energy+gradient : 15.315 s +Time for complete geometry iter : 16.737 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 2 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + O 0.190415 -1.746728 -0.004254 + H 1.168046 -1.778411 -0.004254 + H -1.149029 2.022342 -0.004254 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 O 8.0000 0 15.999 0.359832 -3.300837 -0.008039 + 1 H 1.0000 0 1.008 2.207287 -3.360709 -0.008039 + 2 H 1.0000 0 1.008 -2.171351 3.821673 -0.008039 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + H 1 0 0 0.978144124944 0.00000000 0.00000000 + H 1 2 0 3.999999986511 111.42028329 0.00000000 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + H 1 0 0 1.848424515649 0.00000000 0.00000000 + H 1 2 0 7.558904510194 111.42028329 0.00000000 + + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021, v3 2022-2024 +------------------------------------------------------------------------------ + + +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 3 +Number of basis functions ... 47 +Number of shells ... 25 +Maximum angular momentum ... 2 +Integral batch strategy ... SHARK/LIBINT Hybrid +RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) +Printlevel ... 1 +Contraction scheme used ... PARTIAL GENERAL contraction +Prescreening option ... SCHWARTZ + Thresh ... 2.500e-11 + Tcut ... 2.500e-12 + Tpresel ... 2.500e-12 +Coulomb Range Separation ... NOT USED +Exchange Range Separation ... NOT USED +Multipole approximations ... NOT USED +Finite Nucleus Model ... NOT USED +CABS basis ... NOT available +Auxiliary Coulomb fitting basis ... NOT available +Auxiliary J/K fitting basis ... NOT available +Auxiliary Correlation fitting basis ... NOT available +Auxiliary 'external' fitting basis ... NOT available + +Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 25 +Save PGC pre-screening integrals ... done ( 0.0 sec) Dimension = 25 +Calculate PGC overlap integrals ... done ( 0.0 sec) Dimension = 19 +Calculating pre-screening integrals (ORCA) ... done ( 0.1 sec) Dimension = 19 +Check shell pair data ... done ( 0.0 sec) +Shell pair information +Shell pair cut-off parameter TPreSel ... 2.5e-12 +Total number of shell pairs ... 325 +Shell pairs after pre-screening ... 313 +Total number of primitive shell pairs ... 505 +Primitive shell pairs kept ... 452 + la=0 lb=0: 131 shell pairs + la=1 lb=0: 105 shell pairs + la=1 lb=1: 28 shell pairs + la=2 lb=0: 32 shell pairs + la=2 lb=1: 14 shell pairs + la=2 lb=2: 3 shell pairs + +Calculating one electron integrals ... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 5.505244562693 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 3.384e-03 +Time for diagonalization ... 0.000 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.001 sec +Total time needed ... 0.004 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit +Diffuse basis detected: some atoms will have their outermost + angular grid increased by 1. + +Total number of grid points ... 13609 +Total number of batches ... 214 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4536 + +--------------------- +SHARK GRID GENERATION +--------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit +Diffuse basis detected: some atoms will have their outermost + angular grid increased by 1. +Steep s-basis detected: some atoms will have their radial + grid points doubled. + +Total number of grid points ... 20165 +Total number of batches ... 317 +Average number of points per batch ... 63 +Average number of grid points per atom ... 6722 +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 0.3 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 11.4 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +Occupation numbers will be reassigned to an Aufbau configuration + **** ENERGY FILE WAS UPDATED (ho-h_cas_aDZ_scanSA.en.tmp) **** +Finished Guess after 0.3 sec +Maximum memory used throughout the entire GUESS-calculation: 3.6 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + ORCA-CASSCF +------------------------------------------------------------------------------- + +Setting up the integral package ... Building the CAS space ... done (35 configurations for Mult=3) +Building the CAS space ... done (45 configurations for Mult=1) + +SYSTEM-SPECIFIC SETTINGS: +Number of active electrons ... 6 +Number of active orbitals ... 5 +Total number of electrons ... 10 +Total number of orbitals ... 41 + +Determined orbital ranges: + Internal 0 - 1 ( 2 orbitals) + Active 2 - 6 ( 5 orbitals) + External 7 - 40 ( 34 orbitals) +Number of rotation parameters ... 248 + +CI-STEP: +CI strategy ... General CI +Number of multiplicity blocks ... 2 +BLOCK 0 WEIGHT= 0.5000 + Multiplicity ... 3 + #(Configurations) ... 35 + #(CSFs) ... 45 + #(Roots) ... 1 + ROOT=0 WEIGHT= 0.500000 + +BLOCK 1 WEIGHT= 0.5000 + Multiplicity ... 1 + #(Configurations) ... 45 + #(CSFs) ... 50 + #(Roots) ... 2 + ROOT=0 WEIGHT= 0.250000 + ROOT=1 WEIGHT= 0.250000 + + PrintLevel ... 1 + N(GuessMat) ... 2048 + MaxDim(CI) ... 10 + MaxIter(CI) ... 64 + Energy Tolerance CI ... 2.50e-09 + Residual Tolerance CI ... 2.50e-09 + Shift(CI) ... 1.00e-04 + +INTEGRAL-TRANSFORMATION-STEP: + Algorithm ... EXACT + +ORBITAL-IMPROVEMENT-STEP: + Algorithm ... SuperCI(PT) + Default Parametrization ... CAYLEY + Act-Act rotations ... depends on algorithm used + + Note: SuperCI(PT) will ignore FreezeIE, FreezeAct and FreezeGrad. In general Default settings are encouraged. + In conjunction with ShiftUp, ShiftDn or GradScaling the performance of SuperCI(PT) is less optimal. + + MaxRot ... 2.00e-01 + Max. no of vectors (DIIS) ... 15 + DThresh (cut-off) metric ... 1.00e-06 + Switch step at gradient ... 3.00e-02 + Switch step at iteration ... 50 + Switch step to ... SuperCI(PT) + +SCF-SETTINGS: + Incremental ... on + RIJCOSX approximation ... off + RI-JK approximation ... off + AO integral handling ... DIRECT + Integral Neglect Thresh ... 2.50e-11 + Primitive cutoff TCut ... 2.50e-12 + Energy convergence tolerance ... 2.50e-08 + Orbital gradient convergence ... 2.50e-04 + Max. number of iterations ... 75 + + +FINAL ORBITALS: + Active Orbitals ... natural + Internal Orbitals ... canonical + External Orbitals ... canonical + +------------------ +CAS-SCF ITERATIONS +------------------ + + +MACRO-ITERATION 1: + --- Inactive Energy E0 = -64.79769705 Eh +CI-ITERATION 0: + -75.921529720 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.921517278 0.000000000000 ( 0.00) + -75.919558230 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + + <<<<<<<<<<<<<<<<<>>>>>>>>>>>>>>>>> + +BLOCK 0 MULT= 3 NROOTS= 1 +ROOT 0: E= -75.9215297199 Eh + 0.98701 [ 34]: 22110 + 0.01127 [ 3]: 02112 + +BLOCK 1 MULT= 1 NROOTS= 2 +ROOT 0: E= -75.9215172776 Eh + 0.98699 [ 43]: 22110 + 0.01127 [ 5]: 02112 +ROOT 1: E= -75.9195582297 Eh 0.053 eV 430.0 cm**-1 + 0.98592 [ 38]: 21210 + 0.01127 [ 2]: 01212 + + <<<<<<<<<<<<<<<<<>>>>>>>>>>>>>>>>> + + E(CAS)= -75.921033737 Eh DE= 0.000000e+00 + --- Energy gap subspaces: Ext-Act = -0.630 Act-Int = 0.372 + N(occ)= 1.97600 1.74989 1.24990 0.99985 0.02436 + ||g|| = 1.393975e-01 Max(G)= -1.319140e-01 Rot=6,0 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.008821713 Max(X)(2,1) = -0.006123902 + --- SFit(Active Orbitals) + +MACRO-ITERATION 2: + --- Inactive Energy E0 = -64.80435789 Eh +CI-ITERATION 0: + -75.921782864 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.921770374 0.000000000000 ( 0.00) + -75.919774546 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.921277662 Eh DE= -2.439249e-04 + --- Energy gap subspaces: Ext-Act = -0.632 Act-Int = 0.377 + N(occ)= 1.97590 1.74989 1.24990 0.99985 0.02446 + ||g|| = 1.285610e-02 Max(G)= -6.399451e-03 Rot=6,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.003644993 Max(X)(2,1) = 0.002699138 + --- SFit(Active Orbitals) + +MACRO-ITERATION 3: + --- Inactive Energy E0 = -64.80023069 Eh +CI-ITERATION 0: + -75.921790712 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.921778217 0.000000000000 ( 0.00) + -75.919793399 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.921288260 Eh DE= -1.059853e-05 + --- Energy gap subspaces: Ext-Act = -0.632 Act-Int = 0.375 + N(occ)= 1.97593 1.74989 1.24990 0.99985 0.02443 + ||g|| = 6.811842e-03 Max(G)= -4.585299e-03 Rot=6,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.001697386 Max(X)(2,1) = 0.001332918 + --- SFit(Active Orbitals) + +MACRO-ITERATION 4: + --- Inactive Energy E0 = -64.79782185 Eh +CI-ITERATION 0: + -75.921794532 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.921782030 0.000000000000 ( 0.00) + -75.919799603 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.921292674 Eh DE= -4.414114e-06 + --- Energy gap subspaces: Ext-Act = -0.632 Act-Int = 0.373 + N(occ)= 1.97596 1.74989 1.24990 0.99985 0.02440 + ||g|| = 3.620846e-03 Max(G)= -2.399468e-03 Rot=6,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.001482547 Max(X)(2,1) = 0.001260370 + --- SFit(Active Orbitals) + +MACRO-ITERATION 5: + --- Inactive Energy E0 = -64.79298469 Eh +CI-ITERATION 0: + -75.921796726 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.921784214 0.000000000000 ( 0.00) + -75.919802803 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.921295117 Eh DE= -2.443163e-06 + --- Energy gap subspaces: Ext-Act = -0.634 Act-Int = 0.370 + N(occ)= 1.97603 1.74989 1.24990 0.99985 0.02433 + ||g|| = 1.038673e-03 Max(G)= -5.435596e-04 Rot=6,0 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.000748486 Max(X)(2,1) = 0.000664050 + --- SFit(Active Orbitals) + +MACRO-ITERATION 6: + --- Inactive Energy E0 = -64.79028486 Eh +CI-ITERATION 0: + -75.921796805 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.921784291 0.000000000000 ( 0.00) + -75.919803340 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.921295310 Eh DE= -1.924691e-07 + --- Energy gap subspaces: Ext-Act = -0.635 Act-Int = 0.368 + N(occ)= 1.97606 1.74989 1.24990 0.99985 0.02430 + ||g|| = 3.180467e-04 Max(G)= -1.345291e-04 Rot=6,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.000142679 Max(X)(2,1) = 0.000110152 + --- SFit(Active Orbitals) + +MACRO-ITERATION 7: + --- Inactive Energy E0 = -64.78993864 Eh +CI-ITERATION 0: + -75.921796940 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.921784426 0.000000000000 ( 0.00) + -75.919802980 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.921295321 Eh DE= -1.131495e-08 + --- Energy gap subspaces: Ext-Act = -0.635 Act-Int = 0.368 + N(occ)= 1.97606 1.74989 1.24990 0.99985 0.02430 + ||g|| = 9.839653e-05 Max(G)= -3.968495e-05 Rot=18,2 + ---- THE CAS-SCF ENERGY HAS CONVERGED ---- + ---- THE CAS-SCF GRADIENT HAS CONVERGED ---- + --- FINALIZING ORBITALS --- + ---- DOING ONE FINAL ITERATION FOR PRINTING ---- + --- Canonicalize Internal Space + --- Canonicalize External Space + +MACRO-ITERATION 8: + --- Inactive Energy E0 = -64.78993864 Eh + --- All densities will be recomputed +CI-ITERATION 0: + -75.921796940 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.921784426 0.000000000000 ( 0.00) + -75.919802980 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.921295321 Eh DE= -8.785150e-11 + --- Energy gap subspaces: Ext-Act = -0.635 Act-Int = 0.368 + N(occ)= 1.97606 1.74989 1.24990 0.99985 0.02430 + ||g|| = 9.839653e-05 Max(G)= 3.981023e-05 Rot=18,2 +-------------- +CASSCF RESULTS +-------------- + +Final CASSCF energy : -75.921295321 Eh -2065.9235 eV + + +--------------------------------------------- +CAS-SCF STATES FOR BLOCK 0 MULT= 3 NROOTS= 1 +--------------------------------------------- + +ROOT 0: E= -75.9217969398 Eh + 0.98704 [ 34]: 22110 + 0.01123 [ 3]: 02112 + + +--------------------------------------------- +CAS-SCF STATES FOR BLOCK 1 MULT= 1 NROOTS= 2 +--------------------------------------------- + +ROOT 0: E= -75.9217844257 Eh + 0.98701 [ 43]: 22110 + 0.01123 [ 5]: 02112 +ROOT 1: E= -75.9198029800 Eh 0.054 eV 434.9 cm**-1 + 0.98596 [ 38]: 21210 + 0.01123 [ 2]: 01212 + + +----------------------------- +SA-CASSCF TRANSITION ENERGIES +------------------------------ + +LOWEST ROOT (ROOT 0 ,MULT 3) = -75.921796940 Eh -2065.937 eV + +STATE ROOT MULT DE/a.u. DE/eV DE/cm**-1 + 1: 0 1 0.000013 0.000 2.7 + 2: 1 1 0.001994 0.054 437.6 + + +-------------- +DENSITY MATRIX +-------------- + + 0 1 2 3 4 + 0 1.976063 0.000000 -0.000000 -0.000000 0.000000 + 1 0.000000 1.749890 0.000000 -0.000000 0.000000 + 2 -0.000000 0.000000 1.249903 -0.000000 -0.000000 + 3 -0.000000 -0.000000 -0.000000 0.999847 0.000000 + 4 0.000000 0.000000 -0.000000 0.000000 0.024297 +Trace of the electron density: 6.000000 +Extracting Spin-Density from 2-RDM (MULT=3) ... done +Extracting Spin-Density from 2-RDM (MULT=1) ... done + +------------------- +SPIN-DENSITY MATRIX +------------------- + + 0 1 2 3 4 + 0 0.000474 -0.000000 -0.000000 -0.000035 0.017322 + 1 -0.000000 0.000034 -0.000000 0.004049 0.000002 + 2 -0.000000 -0.000000 0.499007 -0.000000 -0.000000 + 3 -0.000035 0.004049 -0.000000 0.499966 0.000005 + 4 0.017322 0.000002 -0.000000 0.000005 0.000519 +Trace of the spin density: 1.000000 + +----------------- +ENERGY COMPONENTS +----------------- + +One electron energy : -115.366831190 Eh -3139.2911 eV +Two electron energy : 33.940291306 Eh 923.5623 eV +Nuclear repulsion energy : 5.505244563 Eh 149.8053 eV + ---------------- + -75.921295321 + +Kinetic energy : 75.857719915 Eh 2064.1935 eV +Potential energy : -151.779015237 Eh -4130.1170 eV +Virial ratio : -2.000838087 + ---------------- + -75.921295321 + +Core energy : -64.789938637 Eh -1763.0239 eV + + +---------------------------- +LOEWDIN REDUCED ACTIVE MOs +---------------------------- + + 0 1 2 3 4 5 + -20.63031 -1.16524 -0.79749 -0.46744 -0.32361 -0.18212 + 2.00000 2.00000 1.97606 1.74989 1.24990 0.99985 + -------- -------- -------- -------- -------- -------- + 0 O s 99.5 76.3 2.6 0.0 0.0 0.0 + 0 O pz 0.0 0.0 0.0 0.0 93.9 0.0 + 0 O px 0.0 9.4 63.6 0.1 0.0 0.0 + 0 O py 0.0 0.0 0.1 93.2 0.0 0.2 + 1 H s 0.1 4.7 29.8 0.0 0.0 0.1 + 1 H pz 0.0 0.0 0.0 0.0 6.1 0.0 + 1 H px 0.4 9.6 2.6 0.0 0.0 0.0 + 1 H py 0.0 0.0 0.0 6.6 0.0 0.0 + 2 H s 0.0 0.0 0.0 0.0 0.0 99.7 + + 6 7 8 9 10 11 + 0.68825 0.05345 0.09120 0.19408 0.19475 0.20703 + 0.02430 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 O s 7.1 0.4 0.0 1.0 0.0 2.7 + 0 O pz 0.0 0.0 0.0 0.0 93.6 0.0 + 0 O px 39.8 0.1 0.5 73.7 0.0 12.4 + 0 O py 0.0 0.4 0.4 16.7 0.0 59.5 + 0 O dx2y2 5.8 0.1 0.0 1.4 0.0 0.1 + 1 H s 34.8 93.4 3.6 1.7 0.0 0.5 + 1 H px 10.2 0.9 0.2 0.3 0.0 0.1 + 2 H s 0.0 4.2 94.0 0.2 0.0 0.3 + 2 H py 0.0 0.2 1.0 0.3 0.0 19.6 + + +------------------------------------------------------------- + Forming the transition density ... done in 0.0 sec +------------------------------------------------------------- +Memory for address arrays ... done +Make address arrays ... done +Memory for buffers ... done +Setting up spin-function prototypes ... (MAXOPEN=4) 2 4 6 done +Trivial cases - DOMO's ... done ( 0.0 MB) +Number of open shells ... 2 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Number of open shells ... 4 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Coupling container construction done +Memory for address arrays ... done +Make address arrays ... done +Memory for buffers ... done +Setting up spin-function prototypes ... (MAXOPEN=4) 0 2 4 6 done +Trivial cases - DOMO's ... done ( 0.0 MB) +Number of open shells ... 0 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Number of open shells ... 2 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Number of open shells ... 4 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Coupling container construction done + +-------------- +CASSCF TIMINGS +-------------- + +Total time ... 5.3 sec +Sum of individual times ... 5.0 sec ( 93.1%) + +Calculation of AO operators + F(Core) operator ... 0.1 sec ( 1.0%) + G(Act) operator ... 0.1 sec ( 1.2%) +Calculation of MO transformed quantities + J(MO) operators ... 1.9 sec ( 36.1%) + AO->MO one electron integrals ... 0.0 sec ( 0.0%) +Configuration interaction steps + CI-setup phase ... 0.2 sec ( 3.4%) + CI-solution phase ... 2.6 sec ( 48.7%) + Generation of densities ... 0.0 sec ( 0.2%) +Orbital improvement steps + Orbital gradient ... 0.0 sec ( 0.1%) + O(1) converger ... 0.1 sec ( 2.1%) +CPCM steps + Total CPCM time ... 0.0 sec ( 0.1%) +Properties ... 0.0 sec ( 0.1%) + SOC integral calculation ... 0.0 sec ( 0.0%) + SSC RMEs (incl. integrals) ... 0.0 sec ( 0.0%) + SOC RMEs ... 0.0 sec ( 0.0%) + +Maximum memory used throughout the entire CASSCF-calculation: 30.8 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +------------------------------------------------------------------------------ + ORCA PROPERTY INTEGRAL CALCULATIONS +------------------------------------------------------------------------------ + +GBWName ... ho-h_cas_aDZ_scanSA.gbw +Number of atoms ... 3 +Number of basis functions ... 47 +Max core memory ... 2000 MB + +Dipole integrals ... YES +Quadrupole integrals ... NO +Linear momentum integrals ... NO +Angular momentum integrals ... YES +Higher moments length integrals ... NO +Higher moments velocity integrals ... NO +Kinetic energy integrals ... NO +GIAO right hand sides ... NO +GIAO dipole derivative integrals ... NO +SOC integrals ... NO +EPR diamagnetic integrals (GIAO) ... NO +EPR gauge integrals ... NO +Field gradient integrals ... NO ( 0 nuclei) +Spin-dipole/Fermi contact integrals ... NO ( 0 nuclei) +Contact density integrals ... NO ( 0 nuclei) +Nucleus-orbit integrals ... NO ( 0 nuclei) +Geometric perturbations ... NO ( 3 nuclei) + +Choice of electric origin ... Center of mass +Position of electric origin ... ( 0.3216, -2.9057, -0.0080) +Choice of magnetic origin ... GIAO +Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) + +Calculating integrals ... Electric Dipole (Length) done ( 0.0 sec) +Calculating integrals ... Angular Momentum (ElOri) done ( 0.0 sec) + +Property integrals calculated in 0.0 sec + +Maximum memory used throughout the entire PROPINT-calculation: 3.7 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + ORCA-CASSCF +------------------------------------------------------------------------------- + +Setting up the integral package ... done + + +========================================== +CASSCF UV, CD spectra and dipole moments +========================================== +Calculating Transition_Moments ... + +-------------- +CASSCF TIMINGS +-------------- + +Total time ... 0.1 sec +Sum of individual times ... 0.1 sec ( 85.5%) + +Calculation of AO operators +Calculation of MO transformed quantities +Configuration interaction steps + CI-setup phase ... 0.1 sec ( 85.5%) +Orbital improvement steps + +Maximum memory used throughout the entire CASSCF-calculation: 24.6 MB + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -75.921295321318 +------------------------- -------------------- + + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) +Two-electron gradient (SHARK) ... done ( 0.0 sec) + +WARNING: THERE ARE 3 CONSTRAINED CARTESIAN COORDINATES + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 O : -0.000179509 0.000011569 -0.000000001 + 2 H : 0.000175852 -0.000003120 0.000000000 + 3 H : 0.000003656 -0.000008449 0.000000000 + +Difference to translation invariance: + : 0.0000000000 0.0000000000 0.0000000000 + +Difference to rotation invariance: + : 0.0000000022 -0.0000000000 0.0000001073 + +Norm of the Cartesian gradient ... 0.0002517451 +RMS gradient ... 0.0000839150 +MAX gradient ... 0.0001795085 + +------- +TIMINGS +------- + +Total SCF gradient time .... 0.032 sec + +Densities .... 0.002 sec ( 5.9%) +One electron gradient .... 0.004 sec ( 12.3%) +Two electron gradient .... 0.015 sec ( 45.9%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 11.5 MB +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (2022 redundants) done +Validating the new internal coordinates .... (2022 redundants) done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 3 +Number of internal coordinates .... 6 +Current Energy .... -75.921295321 Eh +Current gradient norm .... 0.000251745 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.300 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.999999915 +Lowest eigenvalues of augmented Hessian: + -0.000000067 0.042703935 0.419982259 999.911270301 1000.000000000 +Length of the computed step .... 0.000412672 +The final length of the internal step .... 0.000412672 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0001684725 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0000913675 RMS(Int)= 0.0001684723 +Imposing constraints: + Iter 0: RMS(Cart)= 0.0000000068 RMS(Int)= 0.0000000110 +CONVERGED +done +Storing new coordinates .... done +The predicted energy change is .... -0.000000034 +Previously predicted energy change .... -0.000068057 +Actually observed energy change .... -0.000070341 +Ratio of predicted to observed change .... 1.033566376 +New trust radius .... 0.450000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0000703412 0.0000050000 NO + RMS gradient 0.0000683634 0.0001000000 YES + MAX gradient 0.0001584801 0.0003000000 YES + RMS step 0.0001684725 0.0020000000 YES + MAX step 0.0003811360 0.0040000000 YES + ........................................................ + Max(Bonds) 0.0002 Max(Angles) 0.00 + Max(Dihed) 0.00 Max(Improp) 0.00 + --------------------------------------------------------------------- + + Everything but the energy has converged. However, the energy + appears to be close enough to convergence to make sure that the + final evaluation at the new geometry represents the equilibrium energy. + Convergence will therefore be signaled now + + + ***********************HURRAY******************** + *** THE OPTIMIZATION HAS CONVERGED *** + ************************************************* + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + + --- Optimized Parameters --- + (Angstroem and degrees) + + Definition OldVal dE/dq Step FinalVal + ---------------------------------------------------------------------------- + 1. B(H 1,O 0) 0.9781 0.000164 -0.0002 0.9779 + 2. B(H 2,O 0) 4.0000 -0.000028 -0.0000 4.0000 C + 3. B(H 2,H 1) 4.4514 0.000020 -0.0001 4.4513 + 4. A(H 1,O 0,H 2) 111.42 -0.000027 0.00 111.42 + 5. A(O 0,H 1,H 2) 56.78 0.000007 0.00 56.78 + 6. A(O 0,H 2,H 1) 11.80 0.000020 -0.00 11.80 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 8.351 %) +Internal coordinates : 0.000 s ( 0.371 %) +B/P matrices and projection : 0.000 s ( 3.093 %) +Hessian update/contruction : 0.002 s (48.747 %) +Making the step : 0.000 s ( 0.990 %) +Converting the step to Cartesian: 0.000 s ( 0.866 %) +Storing new data : 0.000 s (12.620 %) +Checking convergence : 0.000 s ( 0.217 %) +Final printing : 0.001 s (24.652 %) +Total time : 0.003 s + ******************************************************* + *** FINAL ENERGY EVALUATION AT THE STATIONARY POINT *** + *** (AFTER 2 CYCLES) *** + ******************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + O 0.190513 -1.746714 -0.004254 + H 1.167942 -1.778406 -0.004254 + H -1.149022 2.022324 -0.004254 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 O 8.0000 0 15.999 0.360017 -3.300811 -0.008039 + 1 H 1.0000 0 1.008 2.207090 -3.360700 -0.008039 + 2 H 1.0000 0 1.008 -2.171338 3.821638 -0.008039 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + H 1 0 0 0.977942456798 0.00000000 0.00000000 + H 1 2 0 4.000000008119 111.42256836 0.00000000 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + H 1 0 0 1.848043418082 0.00000000 0.00000000 + H 1 2 0 7.558904551028 111.42256836 0.00000000 + +--------------------- +BASIS SET INFORMATION +--------------------- +There are 2 groups of distinct atoms + + Group 1 Type O : 18s5p2d contracted to 4s3p2d pattern {8811/311/11} + Group 2 Type H : 5s2p contracted to 3s2p pattern {311/11} + +Atom 0O basis set group => 1 +Atom 1H basis set group => 2 +Atom 2H basis set group => 2 + +------------------------- +BASIS SET IN INPUT FORMAT +------------------------- + + # Basis set for element : H + NewGTO H + S 3 + 1 13.0100000000 0.0334987264 + 2 1.9620000000 0.2348008012 + 3 0.4446000000 0.8136829579 + S 1 + 1 0.1220000000 1.0000000000 + S 1 + 1 0.0297400000 1.0000000000 + P 1 + 1 0.7270000000 1.0000000000 + P 1 + 1 0.1410000000 1.0000000000 + end; + + # Basis set for element : O + NewGTO O + S 8 + 1 11720.0000000000 0.0007096459 + 2 1759.0000000000 0.0054672723 + 3 400.8000000000 0.0278231186 + 4 113.7000000000 0.1047477397 + 5 37.0300000000 0.2829208464 + 6 13.2700000000 0.4484952387 + 7 5.0250000000 0.2708168852 + 8 1.0130000000 0.0154502916 + S 8 + 1 11720.0000000000 -0.0003144434 + 2 1759.0000000000 -0.0024821377 + 3 400.8000000000 -0.0123163554 + 4 113.7000000000 -0.0505389173 + 5 37.0300000000 -0.1393849033 + 6 13.2700000000 -0.3250774948 + 7 5.0250000000 -0.2298483076 + 8 1.0130000000 1.0953793468 + S 1 + 1 0.3023000000 1.0000000000 + S 1 + 1 0.0789600000 1.0000000000 + P 3 + 1 17.7000000000 0.0626791663 + 2 3.8540000000 0.3335365659 + 3 1.0460000000 0.7412396416 + P 1 + 1 0.2753000000 1.0000000000 + P 1 + 1 0.0685600000 1.0000000000 + D 1 + 1 1.1850000000 1.0000000000 + D 1 + 1 0.3320000000 1.0000000000 + end; + + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA STARTUP CALCULATIONS +------------------------------------------------------------------------------ +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021, v3 2022-2024 +------------------------------------------------------------------------------ + + +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 3 +Number of basis functions ... 47 +Number of shells ... 25 +Maximum angular momentum ... 2 +Integral batch strategy ... SHARK/LIBINT Hybrid +RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) +Printlevel ... 1 +Contraction scheme used ... PARTIAL GENERAL contraction +Prescreening option ... SCHWARTZ + Thresh ... 2.500e-11 + Tcut ... 2.500e-12 + Tpresel ... 2.500e-12 +Coulomb Range Separation ... NOT USED +Exchange Range Separation ... NOT USED +Multipole approximations ... NOT USED +Finite Nucleus Model ... NOT USED +CABS basis ... NOT available +Auxiliary Coulomb fitting basis ... NOT available +Auxiliary J/K fitting basis ... NOT available +Auxiliary Correlation fitting basis ... NOT available +Auxiliary 'external' fitting basis ... NOT available + +Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 25 +Save PGC pre-screening integrals ... done ( 0.0 sec) Dimension = 25 +Calculate PGC overlap integrals ... done ( 0.0 sec) Dimension = 19 +Calculating pre-screening integrals (ORCA) ... done ( 0.1 sec) Dimension = 19 +Check shell pair data ... done ( 0.0 sec) +Shell pair information +Shell pair cut-off parameter TPreSel ... 2.5e-12 +Total number of shell pairs ... 325 +Shell pairs after pre-screening ... 313 +Total number of primitive shell pairs ... 505 +Primitive shell pairs kept ... 452 + la=0 lb=0: 131 shell pairs + la=1 lb=0: 105 shell pairs + la=1 lb=1: 28 shell pairs + la=2 lb=0: 32 shell pairs + la=2 lb=1: 14 shell pairs + la=2 lb=2: 3 shell pairs + +Calculating one electron integrals ... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 5.506139144317 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 3.382e-03 +Time for diagonalization ... 0.001 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.001 sec +Total time needed ... 0.005 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit +Diffuse basis detected: some atoms will have their outermost + angular grid increased by 1. + +Total number of grid points ... 13609 +Total number of batches ... 214 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4536 + +--------------------- +SHARK GRID GENERATION +--------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit +Diffuse basis detected: some atoms will have their outermost + angular grid increased by 1. +Steep s-basis detected: some atoms will have their radial + grid points doubled. + +Total number of grid points ... 20165 +Total number of batches ... 317 +Average number of points per batch ... 63 +Average number of grid points per atom ... 6722 +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 0.3 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 11.4 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + ORCA GUESS + Start orbitals & Density for SCF / CASSCF +------------------------------------------------------------------------------- + +------------ +SCF SETTINGS +------------ +Hamiltonian: + Ab initio Hamiltonian Method .... Hartree-Fock(GTOs) + + +General Settings: + Integral files IntName .... ho-h_cas_aDZ_scanSA + Hartree-Fock type HFTyp .... CASSCF + Total Charge Charge .... 0 + Multiplicity Mult .... 1 + Number of Electrons NEL .... 10 + Basis Dimension Dim .... 41 + Nuclear Repulsion ENuc .... 5.5061391443 Eh + +--------------------- +INITIAL GUESS: MOREAD +--------------------- +Guess MOs are being read from file: ho-h_cas_aDZ_scanSA.gbw +Input Geometry matches current geometry (good) +Input basis set matches current basis set (good) +Occupation numbers will be reassigned to an Aufbau configuration +MOs were renormalized +Gram-Schmidt orthogonalization of all MOs with pivot on actives + ------------------ + INITIAL GUESS DONE ( 0.0 sec) + ------------------ + **** ENERGY FILE WAS UPDATED (ho-h_cas_aDZ_scanSA.en.tmp) **** +Finished Guess after 0.3 sec +Maximum memory used throughout the entire GUESS-calculation: 3.6 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + ORCA-CASSCF +------------------------------------------------------------------------------- + +Setting up the integral package ... Building the CAS space ... done (35 configurations for Mult=3) +Building the CAS space ... done (45 configurations for Mult=1) + +SYSTEM-SPECIFIC SETTINGS: +Number of active electrons ... 6 +Number of active orbitals ... 5 +Total number of electrons ... 10 +Total number of orbitals ... 41 + +Determined orbital ranges: + Internal 0 - 1 ( 2 orbitals) + Active 2 - 6 ( 5 orbitals) + External 7 - 40 ( 34 orbitals) +Number of rotation parameters ... 248 + +CI-STEP: +CI strategy ... General CI +Number of multiplicity blocks ... 2 +BLOCK 0 WEIGHT= 0.5000 + Multiplicity ... 3 + #(Configurations) ... 35 + #(CSFs) ... 45 + #(Roots) ... 1 + ROOT=0 WEIGHT= 0.500000 + +BLOCK 1 WEIGHT= 0.5000 + Multiplicity ... 1 + #(Configurations) ... 45 + #(CSFs) ... 50 + #(Roots) ... 2 + ROOT=0 WEIGHT= 0.250000 + ROOT=1 WEIGHT= 0.250000 + + PrintLevel ... 1 + N(GuessMat) ... 2048 + MaxDim(CI) ... 10 + MaxIter(CI) ... 64 + Energy Tolerance CI ... 2.50e-09 + Residual Tolerance CI ... 2.50e-09 + Shift(CI) ... 1.00e-04 + +INTEGRAL-TRANSFORMATION-STEP: + Algorithm ... EXACT + +ORBITAL-IMPROVEMENT-STEP: + Algorithm ... SuperCI(PT) + Default Parametrization ... CAYLEY + Act-Act rotations ... depends on algorithm used + + Note: SuperCI(PT) will ignore FreezeIE, FreezeAct and FreezeGrad. In general Default settings are encouraged. + In conjunction with ShiftUp, ShiftDn or GradScaling the performance of SuperCI(PT) is less optimal. + + MaxRot ... 2.00e-01 + Max. no of vectors (DIIS) ... 15 + DThresh (cut-off) metric ... 1.00e-06 + Switch step at gradient ... 3.00e-02 + Switch step at iteration ... 50 + Switch step to ... SuperCI(PT) + +SCF-SETTINGS: + Incremental ... on + RIJCOSX approximation ... off + RI-JK approximation ... off + AO integral handling ... DIRECT + Integral Neglect Thresh ... 2.50e-11 + Primitive cutoff TCut ... 2.50e-12 + Energy convergence tolerance ... 2.50e-08 + Orbital gradient convergence ... 2.50e-04 + Max. number of iterations ... 75 + + +FINAL ORBITALS: + Active Orbitals ... natural + Internal Orbitals ... canonical + External Orbitals ... canonical + +------------------ +CAS-SCF ITERATIONS +------------------ + + +MACRO-ITERATION 1: + --- Inactive Energy E0 = -64.78941313 Eh +CI-ITERATION 0: + -75.921796693 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.921784181 0.000000000000 ( 0.00) + -75.919803303 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + + <<<<<<<<<<<<<<<<<>>>>>>>>>>>>>>>>> + +BLOCK 0 MULT= 3 NROOTS= 1 +ROOT 0: E= -75.9217966929 Eh + 0.98705 [ 34]: 22110 + 0.01122 [ 3]: 02112 + +BLOCK 1 MULT= 1 NROOTS= 2 +ROOT 0: E= -75.9217841813 Eh + 0.98702 [ 43]: 22110 + 0.01122 [ 5]: 02112 +ROOT 1: E= -75.9198033031 Eh 0.054 eV 434.8 cm**-1 + 0.98597 [ 38]: 21210 + 0.01122 [ 2]: 01212 + + <<<<<<<<<<<<<<<<<>>>>>>>>>>>>>>>>> + + E(CAS)= -75.921295218 Eh DE= 0.000000e+00 + --- Energy gap subspaces: Ext-Act = -0.635 Act-Int = 0.368 + N(occ)= 1.97608 1.74989 1.24990 0.99985 0.02428 + ||g|| = 3.182330e-03 Max(G)= 3.008188e-03 Rot=6,0 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.000173258 Max(X)(6,1) = 0.000118237 + --- SFit(Active Orbitals) + +MACRO-ITERATION 2: + --- Inactive Energy E0 = -64.78949495 Eh +CI-ITERATION 0: + -75.921797038 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.921784526 0.000000000000 ( 0.00) + -75.919802788 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.921295347 Eh DE= -1.299306e-07 + --- Energy gap subspaces: Ext-Act = -0.635 Act-Int = 0.368 + N(occ)= 1.97608 1.74989 1.24990 0.99985 0.02428 + ||g|| = 3.047955e-04 Max(G)= 1.605791e-04 Rot=6,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.000094979 Max(X)(2,1) = 0.000081726 + --- SFit(Active Orbitals) + +MACRO-ITERATION 3: + --- Inactive Energy E0 = -64.78938800 Eh +CI-ITERATION 0: + -75.921797001 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.921784488 0.000000000000 ( 0.00) + -75.919802923 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.921295353 Eh DE= -5.642491e-09 + --- Energy gap subspaces: Ext-Act = -0.635 Act-Int = 0.368 + N(occ)= 1.97608 1.74989 1.24990 0.99985 0.02428 + ||g|| = 1.732396e-04 Max(G)= 1.167768e-04 Rot=6,1 + ---- THE CAS-SCF ENERGY HAS CONVERGED ---- + ---- THE CAS-SCF GRADIENT HAS CONVERGED ---- + --- FINALIZING ORBITALS --- + ---- DOING ONE FINAL ITERATION FOR PRINTING ---- + --- Canonicalize Internal Space + --- Canonicalize External Space + +MACRO-ITERATION 4: + --- Inactive Energy E0 = -64.78938800 Eh + --- All densities will be recomputed +CI-ITERATION 0: + -75.921797001 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.921784488 0.000000000000 ( 0.00) + -75.919802923 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.921295353 Eh DE= -4.263256e-14 + --- Energy gap subspaces: Ext-Act = -0.635 Act-Int = 0.368 + N(occ)= 1.97608 1.74989 1.24990 0.99985 0.02428 + ||g|| = 1.732396e-04 Max(G)= -1.167769e-04 Rot=6,1 +-------------- +CASSCF RESULTS +-------------- + +Final CASSCF energy : -75.921295353 Eh -2065.9235 eV + +---------------- +ORBITAL ENERGIES +---------------- + + NO OCC E(Eh) E(eV) + 0 2.0000 -20.630294 -561.3788 + 1 2.0000 -1.165243 -31.7079 + 2 1.9761 -0.797612 -21.7041 + 3 1.7499 -0.467454 -12.7201 + 4 1.2499 -0.323620 -8.8061 + 5 0.9998 -0.182117 -4.9557 + 6 0.0243 0.688523 18.7357 + 7 0.0000 0.053448 1.4544 + 8 0.0000 0.091195 2.4815 + 9 0.0000 0.194078 5.2811 + 10 0.0000 0.194743 5.2992 + 11 0.0000 0.207021 5.6333 + 12 0.0000 0.265633 7.2282 + 13 0.0000 0.312465 8.5026 + 14 0.0000 0.314710 8.5637 + 15 0.0000 0.364781 9.9262 + 16 0.0000 0.396360 10.7855 + 17 0.0000 0.429468 11.6864 + 18 0.0000 0.472798 12.8655 + 19 0.0000 0.752595 20.4792 + 20 0.0000 0.798708 21.7339 + 21 0.0000 0.975147 26.5351 + 22 0.0000 0.979144 26.6439 + 23 0.0000 1.111498 30.2454 + 24 0.0000 1.130237 30.7553 + 25 0.0000 1.241997 33.7965 + 26 0.0000 1.398496 38.0550 + 27 0.0000 1.402810 38.1724 + 28 0.0000 1.670263 45.4502 + 29 0.0000 1.803914 49.0870 + 30 0.0000 1.804933 49.1147 + 31 0.0000 1.845534 50.2195 + 32 0.0000 2.019362 54.9496 + 33 0.0000 2.030602 55.2555 + 34 0.0000 2.423749 65.9536 + 35 0.0000 2.768248 75.3279 + 36 0.0000 3.532844 96.1336 + 37 0.0000 3.535072 96.1942 + 38 0.0000 3.643309 99.1395 + 39 0.0000 3.661434 99.6327 + 40 0.0000 4.075886 110.9105 + + +--------------------------------------------- +CAS-SCF STATES FOR BLOCK 0 MULT= 3 NROOTS= 1 +--------------------------------------------- + +ROOT 0: E= -75.9217970006 Eh + 0.98704 [ 34]: 22110 + 0.01122 [ 3]: 02112 + + +--------------------------------------------- +CAS-SCF STATES FOR BLOCK 1 MULT= 1 NROOTS= 2 +--------------------------------------------- + +ROOT 0: E= -75.9217844881 Eh + 0.98702 [ 43]: 22110 + 0.01122 [ 5]: 02112 +ROOT 1: E= -75.9198029233 Eh 0.054 eV 434.9 cm**-1 + 0.98597 [ 38]: 21210 + 0.01123 [ 2]: 01212 + + +----------------------------- +SA-CASSCF TRANSITION ENERGIES +------------------------------ + +LOWEST ROOT (ROOT 0 ,MULT 3) = -75.921797001 Eh -2065.937 eV + +STATE ROOT MULT DE/a.u. DE/eV DE/cm**-1 + 1: 0 1 0.000013 0.000 2.7 + 2: 1 1 0.001994 0.054 437.6 + + +-------------- +DENSITY MATRIX +-------------- + + 0 1 2 3 4 + 0 1.976080 -0.000000 0.000000 0.000000 0.000000 + 1 -0.000000 1.749890 -0.000000 -0.000000 0.000000 + 2 0.000000 -0.000000 1.249903 0.000000 0.000000 + 3 0.000000 -0.000000 0.000000 0.999847 -0.000000 + 4 0.000000 0.000000 0.000000 -0.000000 0.024280 +Trace of the electron density: 6.000000 +Extracting Spin-Density from 2-RDM (MULT=3) ... done +Extracting Spin-Density from 2-RDM (MULT=1) ... done + +------------------- +SPIN-DENSITY MATRIX +------------------- + + 0 1 2 3 4 + 0 0.000473 0.000000 -0.000000 0.000035 -0.017314 + 1 0.000000 0.000034 0.000000 0.004049 0.000002 + 2 -0.000000 0.000000 0.499008 0.000000 0.000000 + 3 0.000035 0.004049 0.000000 0.499966 0.000005 + 4 -0.017314 0.000002 0.000000 0.000005 0.000518 +Trace of the spin density: 1.000000 + +----------------- +ENERGY COMPONENTS +----------------- + +One electron energy : -115.368396461 Eh -3139.3337 eV +Two electron energy : 33.940961964 Eh 923.5805 eV +Nuclear repulsion energy : 5.506139144 Eh 149.8297 eV + ---------------- + -75.921295353 + +Kinetic energy : 75.858103087 Eh 2064.2039 eV +Potential energy : -151.779398440 Eh -4130.1274 eV +Virial ratio : -2.000833033 + ---------------- + -75.921295353 + +Core energy : -64.789387998 Eh -1763.0089 eV + + +---------------------------- +LOEWDIN ORBITAL-COMPOSITIONS +---------------------------- + + 0 1 2 3 4 5 + -20.63029 -1.16524 -0.79761 -0.46745 -0.32362 -0.18212 + 2.00000 2.00000 1.97608 1.74989 1.24990 0.99985 + -------- -------- -------- -------- -------- -------- + 0 O s 99.5 76.2 2.6 0.0 0.0 0.0 + 0 O pz 0.0 0.0 0.0 0.0 93.9 0.0 + 0 O px 0.0 9.4 63.6 0.1 0.0 0.0 + 0 O py 0.0 0.0 0.1 93.2 0.0 0.2 + 0 O dz2 0.0 0.0 0.4 0.0 0.0 0.0 + 0 O dx2y2 0.0 0.0 1.0 0.0 0.0 0.0 + 1 H s 0.1 4.7 29.8 0.0 0.0 0.1 + 1 H pz 0.0 0.0 0.0 0.0 6.1 0.0 + 1 H px 0.4 9.6 2.6 0.0 0.0 0.0 + 1 H py 0.0 0.0 0.0 6.6 0.0 0.0 + 2 H s 0.0 0.0 0.0 0.0 0.0 99.7 + + 6 7 8 9 10 11 + 0.68852 0.05345 0.09120 0.19408 0.19474 0.20702 + 0.02428 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 O s 7.1 0.4 0.0 1.0 0.0 2.7 + 0 O pz 0.0 0.0 0.0 0.0 93.6 0.0 + 0 O px 39.8 0.1 0.5 73.7 0.0 12.4 + 0 O py 0.0 0.4 0.4 16.7 0.0 59.5 + 0 O dz2 2.1 0.1 0.0 0.4 0.0 0.1 + 0 O dxz 0.0 0.0 0.0 0.0 0.2 0.0 + 0 O dx2y2 5.8 0.1 0.0 1.4 0.0 0.1 + 0 O dxy 0.0 0.0 0.0 0.0 0.0 0.2 + 1 H s 34.8 93.4 3.6 1.7 0.0 0.5 + 1 H pz 0.0 0.0 0.0 0.0 3.3 0.0 + 1 H px 10.3 0.9 0.2 0.3 0.0 0.1 + 1 H py 0.0 0.0 0.1 0.7 0.0 3.1 + 2 H s 0.0 4.2 94.0 0.2 0.0 0.3 + 2 H pz 0.0 0.0 0.0 0.0 2.9 0.0 + 2 H px 0.0 0.1 0.2 3.5 0.0 1.6 + 2 H py 0.0 0.2 1.0 0.3 0.0 19.6 + + 12 13 14 15 16 17 + 0.26563 0.31247 0.31471 0.36478 0.39636 0.42947 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 O s 80.0 0.0 0.7 7.1 0.0 1.9 + 0 O pz 0.0 2.2 0.0 0.0 7.2 0.0 + 0 O px 3.1 0.0 3.8 1.2 0.0 1.6 + 0 O py 4.6 0.0 0.2 5.0 0.0 14.2 + 0 O dz2 0.6 0.0 0.1 0.2 0.0 0.1 + 0 O dxz 0.0 0.0 0.0 0.0 8.7 0.0 + 0 O dx2y2 2.4 0.0 0.3 0.0 0.0 0.0 + 0 O dxy 0.0 0.0 0.1 2.2 0.0 7.1 + 1 H s 1.7 0.0 0.3 0.8 0.0 0.9 + 1 H pz 0.0 2.4 0.0 0.0 82.4 0.0 + 1 H px 1.6 0.0 0.4 0.4 0.0 2.7 + 1 H py 0.7 0.0 0.5 33.1 0.0 48.1 + 2 H s 0.2 0.0 0.0 1.0 0.0 0.8 + 2 H pz 0.0 95.4 0.0 0.0 1.7 0.0 + 2 H px 3.0 0.0 81.0 8.3 0.0 0.9 + 2 H py 2.1 0.0 12.7 40.6 0.0 21.7 + + 18 19 20 21 22 23 + 0.47280 0.75259 0.79871 0.97515 0.97914 1.11150 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 O s 5.9 3.6 3.1 0.0 0.0 0.0 + 0 O pz 0.0 0.0 0.0 0.0 0.0 5.0 + 0 O px 3.4 1.5 2.0 0.0 0.0 0.0 + 0 O py 1.1 0.0 0.2 0.0 0.1 0.0 + 0 O dz2 0.2 3.2 0.5 0.0 75.4 0.0 + 0 O dxz 0.0 0.0 0.0 0.1 0.0 81.2 + 0 O dyz 0.0 0.0 0.0 99.9 0.0 0.1 + 0 O dx2y2 0.3 5.4 5.8 0.0 23.5 0.0 + 0 O dxy 0.3 0.0 0.5 0.0 0.0 0.0 + 1 H s 4.5 48.2 26.0 0.0 0.0 0.0 + 1 H pz 0.0 0.0 0.0 0.0 0.0 13.7 + 1 H px 80.4 0.9 0.4 0.0 0.0 0.0 + 1 H py 0.7 0.1 0.1 0.0 0.0 0.0 + 2 H s 0.2 37.0 61.3 0.0 0.5 0.0 + 2 H px 1.4 0.1 0.1 0.0 0.1 0.0 + 2 H py 1.7 0.0 0.0 0.0 0.3 0.0 + + 24 25 26 27 28 29 + 1.13024 1.24200 1.39850 1.40281 1.67026 1.80391 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 O s 0.1 3.5 0.0 0.0 28.2 0.0 + 0 O pz 0.0 0.0 94.8 0.0 0.0 0.0 + 0 O px 0.6 31.3 0.0 0.0 32.0 0.0 + 0 O py 4.5 0.2 0.0 95.1 0.1 0.0 + 0 O dz2 0.6 10.6 0.0 0.0 4.5 0.0 + 0 O dxz 0.0 0.0 2.1 0.0 0.0 0.0 + 0 O dx2y2 1.1 35.6 0.0 0.1 14.2 0.0 + 0 O dxy 78.8 1.9 0.0 1.4 0.0 0.0 + 1 H s 0.1 12.8 0.0 0.0 15.3 0.0 + 1 H pz 0.0 0.0 3.1 0.0 0.0 0.0 + 1 H px 0.1 3.2 0.0 0.0 4.3 0.0 + 1 H py 14.0 0.3 0.0 3.1 0.0 0.0 + 2 H s 0.2 0.2 0.0 0.0 0.0 0.0 + 2 H pz 0.0 0.0 0.0 0.0 0.0 99.9 + 2 H py 0.1 0.5 0.0 0.1 1.4 0.0 + + 30 31 32 33 34 35 + 1.80493 1.84553 2.01936 2.03060 2.42375 2.76825 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 O s 0.0 0.6 0.0 0.0 24.9 41.2 + 0 O pz 0.0 0.0 3.3 0.0 0.0 0.0 + 0 O px 0.1 0.8 0.0 0.0 5.6 9.6 + 0 O py 0.0 0.3 0.0 3.7 0.0 0.0 + 0 O dz2 0.0 0.1 0.0 0.0 0.6 7.7 + 0 O dxz 0.0 0.0 10.0 0.0 0.0 0.0 + 0 O dx2y2 0.0 0.0 0.0 0.1 1.8 22.4 + 0 O dxy 0.0 0.2 0.0 9.8 0.0 0.1 + 1 H s 0.1 0.2 0.0 0.0 0.3 12.9 + 1 H pz 0.0 0.0 86.7 0.0 0.0 0.0 + 1 H px 0.0 0.1 0.0 0.1 66.6 6.1 + 1 H py 0.0 0.8 0.0 85.5 0.1 0.0 + 2 H px 86.9 12.7 0.0 0.0 0.0 0.0 + 2 H py 12.8 83.9 0.0 0.9 0.0 0.0 + + 36 37 38 39 40 + 3.53284 3.53507 3.64331 3.66143 4.07589 + 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- + 0 O s 0.0 0.0 0.0 0.0 9.5 + 0 O pz 0.0 0.0 0.2 0.0 0.0 + 0 O px 0.0 0.0 0.0 0.0 3.8 + 0 O py 0.0 0.0 0.0 0.2 0.0 + 0 O dz2 0.0 75.8 0.0 0.1 16.8 + 0 O dxz 0.1 0.0 97.5 0.0 0.0 + 0 O dyz 99.9 0.0 0.1 0.0 0.0 + 0 O dx2y2 0.0 24.2 0.0 0.3 53.9 + 0 O dxy 0.0 0.0 0.0 97.0 0.3 + 1 H s 0.0 0.0 0.0 0.0 7.3 + 1 H pz 0.0 0.0 2.2 0.0 0.0 + 1 H px 0.0 0.0 0.0 0.0 8.3 + 1 H py 0.0 0.0 0.0 2.4 0.0 + +---------------------------- +LOEWDIN REDUCED ACTIVE MOs +---------------------------- + + 0 1 2 3 4 5 + -20.63029 -1.16524 -0.79761 -0.46745 -0.32362 -0.18212 + 2.00000 2.00000 1.97608 1.74989 1.24990 0.99985 + -------- -------- -------- -------- -------- -------- + 0 O s 99.5 76.2 2.6 0.0 0.0 0.0 + 0 O pz 0.0 0.0 0.0 0.0 93.9 0.0 + 0 O px 0.0 9.4 63.6 0.1 0.0 0.0 + 0 O py 0.0 0.0 0.1 93.2 0.0 0.2 + 1 H s 0.1 4.7 29.8 0.0 0.0 0.1 + 1 H pz 0.0 0.0 0.0 0.0 6.1 0.0 + 1 H px 0.4 9.6 2.6 0.0 0.0 0.0 + 1 H py 0.0 0.0 0.0 6.6 0.0 0.0 + 2 H s 0.0 0.0 0.0 0.0 0.0 99.7 + + 6 7 8 9 10 11 + 0.68852 0.05345 0.09120 0.19408 0.19474 0.20702 + 0.02428 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 O s 7.1 0.4 0.0 1.0 0.0 2.7 + 0 O pz 0.0 0.0 0.0 0.0 93.6 0.0 + 0 O px 39.8 0.1 0.5 73.7 0.0 12.4 + 0 O py 0.0 0.4 0.4 16.7 0.0 59.5 + 0 O dx2y2 5.8 0.1 0.0 1.4 0.0 0.1 + 1 H s 34.8 93.4 3.6 1.7 0.0 0.5 + 1 H px 10.3 0.9 0.2 0.3 0.0 0.1 + 2 H s 0.0 4.2 94.0 0.2 0.0 0.3 + 2 H py 0.0 0.2 1.0 0.3 0.0 19.6 + +------------------------------------------------------------------------------ + ORCA POPULATION ANALYSIS +------------------------------------------------------------------------------ +Input electron density ... ho-h_cas_aDZ_scanSA.scfp +Input spin density ... ho-h_cas_aDZ_scanSA.scfr +BaseName (.gbw .S,...) ... ho-h_cas_aDZ_scanSA + + ******************************** + * MULLIKEN POPULATION ANALYSIS * + ******************************** + +------------------------------------------ +MULLIKEN ATOMIC CHARGES AND SPIN DENSITIES +------------------------------------------ + 0 O : -0.189659 0.514891 + 1 H : 0.189686 -0.015005 + 2 H : -0.000027 0.500115 +Sum of atomic charges : -0.0000000 +Sum of atomic spin densities: 1.0000000 + +--------------------------------------------------- +MULLIKEN REDUCED ORBITAL CHARGES AND SPIN DENSITIES +--------------------------------------------------- +CHARGE + 0 O s : 3.905435 s : 3.905435 + pz : 1.236544 p : 4.282503 + px : 1.322501 + py : 1.723457 + dz2 : -0.000289 d : 0.001721 + dxz : 0.001313 + dyz : 0.000001 + dx2y2 : -0.001064 + dxy : 0.001760 + 1 H s : 0.737940 s : 0.737940 + pz : 0.012046 p : 0.072374 + px : 0.036111 + py : 0.024217 + 2 H s : 1.000060 s : 1.000060 + pz : -0.000002 p : -0.000033 + px : -0.000006 + py : -0.000024 + +SPIN + 0 O s : 0.003610 s : 0.003610 + pz : 0.493675 p : 0.510604 + px : 0.017015 + py : -0.000086 + dz2 : 0.000029 d : 0.000676 + dxz : 0.000524 + dyz : 0.000001 + dx2y2 : 0.000121 + dxy : 0.000002 + 1 H s : -0.020017 s : -0.020017 + pz : 0.004809 p : 0.005011 + px : 0.000194 + py : 0.000008 + 2 H s : 0.500107 s : 0.500107 + pz : -0.000001 p : 0.000008 + px : 0.000000 + py : 0.000008 + + + ******************************* + * LOEWDIN POPULATION ANALYSIS * + ******************************* + +----------------------------------------- +LOEWDIN ATOMIC CHARGES AND SPIN DENSITIES +----------------------------------------- + 0 O : 0.136252 0.479876 + 1 H : -0.138015 0.021487 + 2 H : 0.001763 0.498637 + +-------------------------------------------------- +LOEWDIN REDUCED ORBITAL CHARGES AND SPIN DENSITIES +-------------------------------------------------- +CHARGE + 0 O s : 3.568932 s : 3.568932 + pz : 1.173592 p : 4.263932 + px : 1.455991 + py : 1.634348 + dz2 : 0.007647 d : 0.030884 + dxz : 0.000295 + dyz : 0.000000 + dx2y2 : 0.022458 + dxy : 0.000484 + 1 H s : 0.691975 s : 0.691975 + pz : 0.076015 p : 0.446040 + px : 0.253768 + py : 0.116257 + 2 H s : 0.998072 s : 0.998072 + pz : 0.000000 p : 0.000165 + px : 0.000021 + py : 0.000144 + +SPIN + 0 O s : 0.000770 s : 0.000770 + pz : 0.468542 p : 0.480081 + px : 0.010640 + py : 0.000899 + dz2 : -0.000283 d : -0.000975 + dxz : 0.000118 + dyz : 0.000000 + dx2y2 : -0.000807 + dxy : -0.000003 + 1 H s : -0.010480 s : -0.010480 + pz : 0.030348 p : 0.031968 + px : 0.001599 + py : 0.000021 + 2 H s : 0.498622 s : 0.498622 + pz : 0.000000 p : 0.000015 + px : -0.000000 + py : 0.000015 + + + ***************************** + * MAYER POPULATION ANALYSIS * + ***************************** + + NA - Mulliken gross atomic population + ZA - Total nuclear charge + QA - Mulliken gross atomic charge + VA - Mayer's total valence + BVA - Mayer's bonded valence + FA - Mayer's free valence + + ATOM NA ZA QA VA BVA FA + 0 O 8.1897 8.0000 -0.1897 2.2982 0.8941 1.4041 + 1 H 0.8103 1.0000 0.1897 0.9568 0.8950 0.0618 + 2 H 1.0000 1.0000 -0.0000 0.9997 -0.0005 1.0001 + + Mayer bond orders larger than 0.100000 +B( 0-O , 1-H ) : 0.8948 + +------------------ +MOLECULAR ORBITALS +------------------ + 0 1 2 3 4 5 + -20.63029 -1.16524 -0.79761 -0.46745 -0.32362 -0.18212 + 2.00000 2.00000 1.97608 1.74989 1.24990 0.99985 + -------- -------- -------- -------- -------- -------- + 0O 1s 1.001287 -0.000664 0.002324 -0.000020 -0.000000 0.000002 + 0O 2s 0.001360 0.486287 0.097653 -0.000006 0.000000 0.001915 + 0O 3s -0.006789 0.542060 -0.042516 0.000300 0.000000 0.004432 + 0O 4s -0.003217 0.068482 -0.035042 0.001926 0.000000 0.005545 + 0O 1pz -0.000000 0.000000 -0.000000 0.000086 -0.668837 0.000001 + 0O 1px -0.000068 -0.181867 0.505530 -0.021226 -0.000003 -0.001398 + 0O 1py 0.000004 0.005884 -0.016382 -0.654493 -0.000088 0.013477 + 0O 2pz 0.000000 0.000000 -0.000000 0.000060 -0.447226 0.000001 + 0O 2px -0.002665 -0.130881 0.224985 -0.014596 -0.000002 0.000585 + 0O 2py 0.000081 0.004250 -0.007205 -0.450817 -0.000059 0.008743 + 0O 3pz 0.000000 0.000000 -0.000000 0.000008 -0.045626 0.000000 + 0O 3px -0.001136 -0.000138 0.026557 -0.000739 -0.000000 0.000446 + 0O 3py 0.000075 0.000044 -0.001700 -0.059465 -0.000006 0.002934 + 0O 1dz2 -0.000182 0.000758 -0.011812 0.000003 0.000000 0.000056 + 0O 1dxz -0.000000 -0.000000 -0.000000 0.000002 -0.012497 0.000000 + 0O 1dyz -0.000000 -0.000000 -0.000000 -0.000000 0.000403 0.000000 + 0O 1dx2y2 0.000055 -0.001546 0.020204 -0.000781 -0.000000 0.000082 + 0O 1dxy -0.000005 0.000099 -0.001290 -0.011890 -0.000002 0.000228 + 0O 2dz2 0.000156 0.005197 0.008855 -0.000002 0.000000 0.000099 + 0O 2dxz -0.000000 -0.000000 -0.000000 0.000002 -0.018111 0.000000 + 0O 2dyz -0.000000 -0.000000 -0.000000 -0.000000 0.000573 -0.000000 + 0O 2dx2y2 -0.000291 -0.012176 -0.015988 -0.001007 -0.000000 0.000270 + 0O 2dxy 0.000024 0.000790 0.000955 -0.016500 -0.000002 0.000711 + 1H 1s -0.000620 0.017551 0.460567 -0.000005 -0.000000 -0.001192 + 1H 2s 0.005677 -0.075987 0.066227 -0.001421 -0.000000 -0.005655 + 1H 3s 0.000445 -0.004621 0.003001 -0.001752 -0.000000 -0.000897 + 1H 1pz 0.000000 0.000000 -0.000000 0.000003 -0.021083 0.000000 + 1H 1px 0.000578 -0.017910 -0.056810 -0.000794 -0.000000 0.000227 + 1H 1py -0.000017 0.000581 0.001819 -0.024292 -0.000003 0.000607 + 1H 2pz -0.000000 -0.000000 -0.000000 0.000002 -0.005387 0.000000 + 1H 2px -0.002546 0.008775 0.015391 0.000053 0.000000 0.001952 + 1H 2py 0.000065 -0.000330 -0.000063 -0.011352 -0.000001 -0.001374 + 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0.000000 0.003377 -0.000036 0.465507 0.052767 + 2H 1s 0.000000 -0.008329 0.000001 -0.013149 -0.013019 + 2H 2s 0.000000 0.006516 -0.000002 0.028041 0.021167 + 2H 3s -0.000000 0.017359 -0.000002 0.030636 0.008595 + 2H 1pz -0.004443 -0.000000 0.006905 0.000001 0.000000 + 2H 1px 0.000000 -0.009084 0.000001 -0.007077 -0.005775 + 2H 1py -0.000000 0.020660 -0.000001 0.013938 0.014553 + 2H 2pz 0.006171 0.000000 -0.013393 -0.000001 -0.000000 + 2H 2px -0.000000 0.013733 -0.000002 0.019737 0.015474 + 2H 2py 0.000000 -0.031614 0.000003 -0.043612 -0.036688 + + + +------------------------------------------------------------- + Forming the transition density ... done in 0.0 sec +------------------------------------------------------------- +Memory for address arrays ... done +Make address arrays ... done +Memory for buffers ... done +Setting up spin-function prototypes ... (MAXOPEN=4) 2 4 6 done +Trivial cases - DOMO's ... done ( 0.0 MB) +Number of open shells ... 2 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Number of open shells ... 4 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Coupling container construction done +Memory for address arrays ... done +Make address arrays ... done +Memory for buffers ... done +Setting up spin-function prototypes ... (MAXOPEN=4) 0 2 4 6 done +Trivial cases - DOMO's ... done ( 0.0 MB) +Number of open shells ... 0 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Number of open shells ... 2 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Number of open shells ... 4 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Coupling container construction done + +-------------- +CASSCF TIMINGS +-------------- + +Total time ... 9.0 sec +Sum of individual times ... 8.6 sec ( 96.0%) + +Calculation of AO operators + F(Core) operator ... 0.1 sec ( 0.7%) + G(Act) operator ... 0.0 sec ( 0.4%) +Calculation of MO transformed quantities + J(MO) operators ... 1.3 sec ( 14.2%) + AO->MO one electron integrals ... 0.0 sec ( 0.0%) +Configuration interaction steps + CI-setup phase ... 0.2 sec ( 2.1%) + CI-solution phase ... 7.0 sec ( 77.9%) + Generation of densities ... 0.0 sec ( 0.1%) +Orbital improvement steps + Orbital gradient ... 0.0 sec ( 0.0%) + O(1) converger ... 0.0 sec ( 0.5%) +CPCM steps + Total CPCM time ... 0.0 sec ( 0.1%) +Properties ... 0.0 sec ( 0.1%) + SOC integral calculation ... 0.0 sec ( 0.0%) + SSC RMEs (incl. integrals) ... 0.0 sec ( 0.0%) + SOC RMEs ... 0.0 sec ( 0.0%) + +Maximum memory used throughout the entire CASSCF-calculation: 30.8 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +------------------------------------------------------------------------------ + ORCA PROPERTY INTEGRAL CALCULATIONS +------------------------------------------------------------------------------ + +GBWName ... ho-h_cas_aDZ_scanSA.gbw +Number of atoms ... 3 +Number of basis functions ... 47 +Max core memory ... 2000 MB + +Dipole integrals ... YES +Quadrupole integrals ... NO +Linear momentum integrals ... NO +Angular momentum integrals ... YES +Higher moments length integrals ... NO +Higher moments velocity integrals ... NO +Kinetic energy integrals ... NO +GIAO right hand sides ... NO +GIAO dipole derivative integrals ... NO +SOC integrals ... NO +EPR diamagnetic integrals (GIAO) ... NO +EPR gauge integrals ... NO +Field gradient integrals ... NO ( 0 nuclei) +Spin-dipole/Fermi contact integrals ... NO ( 0 nuclei) +Contact density integrals ... NO ( 0 nuclei) +Nucleus-orbit integrals ... NO ( 0 nuclei) +Geometric perturbations ... NO ( 3 nuclei) + +Choice of electric origin ... Center of mass +Position of electric origin ... ( 0.3217, -2.9056, -0.0080) +Choice of magnetic origin ... GIAO +Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) + +Calculating integrals ... Electric Dipole (Length) done ( 0.0 sec) +Calculating integrals ... Angular Momentum (ElOri) done ( 0.0 sec) + +Property integrals calculated in 0.0 sec + +Maximum memory used throughout the entire PROPINT-calculation: 3.7 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + ORCA-CASSCF +------------------------------------------------------------------------------- + +Setting up the integral package ... done + + +========================================== +CASSCF UV, CD spectra and dipole moments +========================================== +Calculating Transition_Moments ... + +-------------- +CASSCF TIMINGS +-------------- + +Total time ... 0.1 sec +Sum of individual times ... 0.1 sec ( 94.5%) + +Calculation of AO operators +Calculation of MO transformed quantities +Configuration interaction steps + CI-setup phase ... 0.1 sec ( 94.5%) +Orbital improvement steps + +Maximum memory used throughout the entire CASSCF-calculation: 24.6 MB + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -75.921295353132 +------------------------- -------------------- + + *** OPTIMIZATION RUN DONE *** + + +Storing optimized geometry in ho-h_cas_aDZ_scanSA.001.xyz ... done +Storing optimized geometry and energy in ho-h_cas_aDZ_scanSA.xyzall ... done +Storing actual gbw-file in ho-h_cas_aDZ_scanSA.001.gbw ... done + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +------------------------------------------------------------------------------ + ORCA PROPERTY CALCULATIONS +------------------------------------------------------------------------------ + +GBWName ... ho-h_cas_aDZ_scanSA.gbw +Number of atoms ... 3 +Number of basis functions ... 47 +Max core memory ... 2000 MB + +Electric properties: +Dipole moment ... YES +Quadrupole moment ... NO +Static polarizability (Dipole/Dipole) ... NO +Static polarizability (Dipole/Quad.) ... NO +Static polarizability (Quad./Quad.) ... NO +Static polarizability (Velocity) ... NO + +Atomic electric properties: +Dipole moment ... NO +Quadrupole moment ... NO +Static polarizability ... NO + +Choice of electric origin ... Center of mass +Position of electric origin ... 0.321729 -2.905637 -0.008039 + +General magnetic properties: +Magnetizability ... NO + +EPR properties: +g-Tensor (aka g-matrix) ... NO +Zero-Field splitting spin-orbit ... NO +Zero-field splitting spin-spin ... NO +Hyperfine couplings ... NO ( 0 nuclei) +Quadrupole couplings ... NO ( 0 nuclei) +Contact density ... NO ( 0 nuclei) + +NMR properties: +Chemical shifts ... NO ( 0 nuclei) +Spin-rotation constants ... NO ( 0 nuclei) +Spin-spin couplings ... NO ( 0 nuclei, 0 pairs) + +Choice of magnetic origin ... GIAO +Position of magnetic origin ... 0.000000 0.000000 0.000000 + +Properties with geometric perturbations: +SCF Hessian ... NO +IR spectrum ... NO +VCD spectrum ... NO +X-ray spectroscopy properties: +SCF XES/XAS/RIXS spectra ... NO + + +------------- +DIPOLE MOMENT +------------- + +Method : CASSCF +Type of density : Electron Density +Level : Unrelaxed density +State : -1 +Multiplicity : -1 +Irrep : 0 +Energy : -75.9212953531324217 Eh +Relativity type : +Basis : AO + X Y Z +Electronic contribution: 0.953657954 -3.139750899 -0.000000224 +Nuclear contribution : -0.301403055 3.110819524 0.000000000 + ----------------------------------------- +Total Dipole Moment : 0.652254899 -0.028931375 -0.000000224 + ----------------------------------------- +Magnitude (a.u.) : 0.652896223 +Magnitude (Debye) : 1.659530314 + + + +-------------------- +Rotational spectrum +-------------------- + +Rotational constants in cm-1: 21.873432 1.085759 1.034412 +Rotational constants in MHz : 655749.007715 32550.230287 31010.903446 + +Dipole components along the rotational axes: +x,y,z [a.u.] : 0.266659 -0.595959 -0.000000 +x,y,z [Debye]: 0.677793 -1.514806 -0.000001 + + + +Dipole moment calculation done in 0.0 sec + +Maximum memory used throughout the entire PROP-calculation: 1.8 MB + + ************************************************************* + * RELAXED SURFACE SCAN STEP 2 * + * * + * Bond ( 2, 0) : 3.79333333 * + ************************************************************* + +Geometry optimization settings: +Update method Update .... BFGS +Choice of coordinates CoordSys .... (2022) Redundant Internals +Initial Hessian InHess .... Almloef's Model +Max. no of cycles MaxIter .... 50 + +Convergence Tolerances: +Energy Change TolE .... 5.0000e-06 Eh +Max. Gradient TolMAXG .... 3.0000e-04 Eh/bohr +RMS Gradient TolRMSG .... 1.0000e-04 Eh/bohr +Max. Displacement TolMAXD .... 4.0000e-03 bohr +RMS Displacement TolRMSD .... 2.0000e-03 bohr +Strict Convergence .... False + +------------------------------------------------------------------------------ + ORCA OPTIMIZATION COORDINATE SETUP +------------------------------------------------------------------------------ + +The optimization will be done in redundant internal coordinates (2022) +Making redundant internal coordinates ... (2022 redundants) done +Evaluating the initial hessian ... (Almloef) done +Evaluating the coordinates ... done +Calculating the B-matrix .... done +Calculating the G-matrix .... done +Diagonalizing the G-matrix .... done +Will constrain atom 0 coordinate 3 +Will constrain atom 1 coordinate 3 +Will constrain atom 2 coordinate 3 +The first mode is .... 3 +The number of degrees of freedom .... 3 +Storing new coordinates .... done + + ----------------------------------------------------------------- + Redundant Internal Coordinates + + + ----------------------------------------------------------------- + Definition Initial Value Approx d2E/dq + ----------------------------------------------------------------- + 1. B(H 1,O 0) 1.0222 0.486789 + 2. B(H 2,O 0) 3.7933 0.000007 C + 3. B(H 2,H 1) 4.3710 0.000000 + 4. A(H 1,O 0,H 2) 118.2575 0.107315 + 5. A(O 0,H 1,H 2) 49.8551 0.096180 + 6. A(O 0,H 2,H 1) 11.8874 0.089582 + ----------------------------------------------------------------- + +Number of atoms .... 3 +Number of degrees of freedom .... 6 + + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 1 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + O 0.159305 -1.640652 -0.004254 + H 1.170151 -1.792583 -0.004254 + H -1.120024 1.930439 -0.004254 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 O 8.0000 0 15.999 0.301043 -3.100383 -0.008039 + 1 H 1.0000 0 1.008 2.211265 -3.387491 -0.008039 + 2 H 1.0000 0 1.008 -2.116539 3.648002 -0.008039 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + H 1 0 0 0.977942456798 0.00000000 0.00000000 + H 1 2 0 4.000000008119 111.42256836 0.00000000 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + H 1 0 0 1.848043418082 0.00000000 0.00000000 + H 1 2 0 7.558904551028 111.42256836 0.00000000 + +--------------------- +BASIS SET INFORMATION +--------------------- +There are 2 groups of distinct atoms + + Group 1 Type O : 18s5p2d contracted to 4s3p2d pattern {8811/311/11} + Group 2 Type H : 5s2p contracted to 3s2p pattern {311/11} + +Atom 0O basis set group => 1 +Atom 1H basis set group => 2 +Atom 2H basis set group => 2 + +------------------------- +BASIS SET IN INPUT FORMAT +------------------------- + + # Basis set for element : H + NewGTO H + S 3 + 1 13.0100000000 0.0334987264 + 2 1.9620000000 0.2348008012 + 3 0.4446000000 0.8136829579 + S 1 + 1 0.1220000000 1.0000000000 + S 1 + 1 0.0297400000 1.0000000000 + P 1 + 1 0.7270000000 1.0000000000 + P 1 + 1 0.1410000000 1.0000000000 + end; + + # Basis set for element : O + NewGTO O + S 8 + 1 11720.0000000000 0.0007096459 + 2 1759.0000000000 0.0054672723 + 3 400.8000000000 0.0278231186 + 4 113.7000000000 0.1047477397 + 5 37.0300000000 0.2829208464 + 6 13.2700000000 0.4484952387 + 7 5.0250000000 0.2708168852 + 8 1.0130000000 0.0154502916 + S 8 + 1 11720.0000000000 -0.0003144434 + 2 1759.0000000000 -0.0024821377 + 3 400.8000000000 -0.0123163554 + 4 113.7000000000 -0.0505389173 + 5 37.0300000000 -0.1393849033 + 6 13.2700000000 -0.3250774948 + 7 5.0250000000 -0.2298483076 + 8 1.0130000000 1.0953793468 + S 1 + 1 0.3023000000 1.0000000000 + S 1 + 1 0.0789600000 1.0000000000 + P 3 + 1 17.7000000000 0.0626791663 + 2 3.8540000000 0.3335365659 + 3 1.0460000000 0.7412396416 + P 1 + 1 0.2753000000 1.0000000000 + P 1 + 1 0.0685600000 1.0000000000 + D 1 + 1 1.1850000000 1.0000000000 + D 1 + 1 0.3320000000 1.0000000000 + end; + + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA STARTUP CALCULATIONS +------------------------------------------------------------------------------ +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021, v3 2022-2024 +------------------------------------------------------------------------------ + + +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 3 +Number of basis functions ... 47 +Number of shells ... 25 +Maximum angular momentum ... 2 +Integral batch strategy ... SHARK/LIBINT Hybrid +RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) +Printlevel ... 1 +Contraction scheme used ... PARTIAL GENERAL contraction +Prescreening option ... SCHWARTZ + Thresh ... 2.500e-11 + Tcut ... 2.500e-12 + Tpresel ... 2.500e-12 +Coulomb Range Separation ... NOT USED +Exchange Range Separation ... NOT USED +Multipole approximations ... NOT USED +Finite Nucleus Model ... NOT USED +CABS basis ... NOT available +Auxiliary Coulomb fitting basis ... NOT available +Auxiliary J/K fitting basis ... NOT available +Auxiliary Correlation fitting basis ... NOT available +Auxiliary 'external' fitting basis ... NOT available + +Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 25 +Save PGC pre-screening integrals ... done ( 0.0 sec) Dimension = 25 +Calculate PGC overlap integrals ... done ( 0.0 sec) Dimension = 19 +Calculating pre-screening integrals (ORCA) ... done ( 0.1 sec) Dimension = 19 +Check shell pair data ... done ( 0.0 sec) +Shell pair information +Shell pair cut-off parameter TPreSel ... 2.5e-12 +Total number of shell pairs ... 325 +Shell pairs after pre-screening ... 317 +Total number of primitive shell pairs ... 505 +Primitive shell pairs kept ... 456 + la=0 lb=0: 135 shell pairs + la=1 lb=0: 105 shell pairs + la=1 lb=1: 28 shell pairs + la=2 lb=0: 32 shell pairs + la=2 lb=1: 14 shell pairs + la=2 lb=2: 3 shell pairs + +Calculating one electron integrals ... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 5.378558674482 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 3.683e-03 +Time for diagonalization ... 0.000 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.001 sec +Total time needed ... 0.005 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit +Diffuse basis detected: some atoms will have their outermost + angular grid increased by 1. + +Total number of grid points ... 13615 +Total number of batches ... 214 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4538 + +--------------------- +SHARK GRID GENERATION +--------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit +Diffuse basis detected: some atoms will have their outermost + angular grid increased by 1. +Steep s-basis detected: some atoms will have their radial + grid points doubled. + +Total number of grid points ... 20178 +Total number of batches ... 317 +Average number of points per batch ... 63 +Average number of grid points per atom ... 6726 +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 0.3 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 11.4 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + ORCA GUESS + Start orbitals & Density for SCF / CASSCF +------------------------------------------------------------------------------- + +------------ +SCF SETTINGS +------------ +Hamiltonian: + Ab initio Hamiltonian Method .... Hartree-Fock(GTOs) + + +General Settings: + Integral files IntName .... ho-h_cas_aDZ_scanSA + Hartree-Fock type HFTyp .... CASSCF + Total Charge Charge .... 0 + Multiplicity Mult .... 1 + Number of Electrons NEL .... 10 + Basis Dimension Dim .... 41 + Nuclear Repulsion ENuc .... 5.3785586745 Eh + +--------------------- +INITIAL GUESS: MOREAD +--------------------- +Guess MOs are being read from file: ho-h_cas_aDZ_scanSA.gbw +Input Geometry matches current geometry (good) +Input basis set matches current basis set (good) +Occupation numbers will be reassigned to an Aufbau configuration +MOs were renormalized +Gram-Schmidt orthogonalization of all MOs with pivot on actives + ------------------ + INITIAL GUESS DONE ( 0.0 sec) + ------------------ + **** ENERGY FILE WAS UPDATED (ho-h_cas_aDZ_scanSA.en.tmp) **** +Finished Guess after 0.3 sec +Maximum memory used throughout the entire GUESS-calculation: 3.6 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + ORCA-CASSCF +------------------------------------------------------------------------------- + +Setting up the integral package ... Building the CAS space ... done (35 configurations for Mult=3) +Building the CAS space ... done (45 configurations for Mult=1) + +SYSTEM-SPECIFIC SETTINGS: +Number of active electrons ... 6 +Number of active orbitals ... 5 +Total number of electrons ... 10 +Total number of orbitals ... 41 + +Determined orbital ranges: + Internal 0 - 1 ( 2 orbitals) + Active 2 - 6 ( 5 orbitals) + External 7 - 40 ( 34 orbitals) +Number of rotation parameters ... 248 + +CI-STEP: +CI strategy ... General CI +Number of multiplicity blocks ... 2 +BLOCK 0 WEIGHT= 0.5000 + Multiplicity ... 3 + #(Configurations) ... 35 + #(CSFs) ... 45 + #(Roots) ... 1 + ROOT=0 WEIGHT= 0.500000 + +BLOCK 1 WEIGHT= 0.5000 + Multiplicity ... 1 + #(Configurations) ... 45 + #(CSFs) ... 50 + #(Roots) ... 2 + ROOT=0 WEIGHT= 0.250000 + ROOT=1 WEIGHT= 0.250000 + + PrintLevel ... 1 + N(GuessMat) ... 2048 + MaxDim(CI) ... 10 + MaxIter(CI) ... 64 + Energy Tolerance CI ... 2.50e-09 + Residual Tolerance CI ... 2.50e-09 + Shift(CI) ... 1.00e-04 + +INTEGRAL-TRANSFORMATION-STEP: + Algorithm ... EXACT + +ORBITAL-IMPROVEMENT-STEP: + Algorithm ... SuperCI(PT) + Default Parametrization ... CAYLEY + Act-Act rotations ... depends on algorithm used + + Note: SuperCI(PT) will ignore FreezeIE, FreezeAct and FreezeGrad. In general Default settings are encouraged. + In conjunction with ShiftUp, ShiftDn or GradScaling the performance of SuperCI(PT) is less optimal. + + MaxRot ... 2.00e-01 + Max. no of vectors (DIIS) ... 15 + DThresh (cut-off) metric ... 1.00e-06 + Switch step at gradient ... 3.00e-02 + Switch step at iteration ... 50 + Switch step to ... SuperCI(PT) + +SCF-SETTINGS: + Incremental ... on + RIJCOSX approximation ... off + RI-JK approximation ... off + AO integral handling ... DIRECT + Integral Neglect Thresh ... 2.50e-11 + Primitive cutoff TCut ... 2.50e-12 + Energy convergence tolerance ... 2.50e-08 + Orbital gradient convergence ... 2.50e-04 + Max. number of iterations ... 75 + + +FINAL ORBITALS: + Active Orbitals ... natural + Internal Orbitals ... canonical + External Orbitals ... canonical + +------------------ +CAS-SCF ITERATIONS +------------------ + + +MACRO-ITERATION 1: + --- Inactive Energy E0 = -64.86306770 Eh +CI-ITERATION 0: + -75.913720836 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.913701093 0.000000000000 ( 0.00) + -75.911543769 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + + <<<<<<<<<<<<<<<<<>>>>>>>>>>>>>>>>> + +BLOCK 0 MULT= 3 NROOTS= 1 +ROOT 0: E= -75.9137208357 Eh + 0.98242 [ 34]: 22110 + 0.01330 [ 3]: 02112 + +BLOCK 1 MULT= 1 NROOTS= 2 +ROOT 0: E= -75.9137010931 Eh + 0.98238 [ 43]: 22110 + 0.01330 [ 5]: 02112 +ROOT 1: E= -75.9115437694 Eh 0.059 eV 473.5 cm**-1 + 0.97946 [ 38]: 21210 + 0.01337 [ 2]: 01212 + + <<<<<<<<<<<<<<<<<>>>>>>>>>>>>>>>>> + + E(CAS)= -75.913171633 Eh DE= 0.000000e+00 + --- Energy gap subspaces: Ext-Act = -0.573 Act-Int = 0.395 + N(occ)= 1.97073 1.74880 1.24988 0.99973 0.03086 + ||g|| = 6.533211e-01 Max(G)= 6.075724e-01 Rot=6,0 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.044094909 Max(X)(2,1) = 0.026420983 + --- SFit(Active Orbitals) + +MACRO-ITERATION 2: + --- Inactive Energy E0 = -64.84329755 Eh +CI-ITERATION 0: + -75.919823896 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.919801162 0.000000000000 ( 0.00) + -75.917778847 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.919306950 Eh DE= -6.135316e-03 + --- Energy gap subspaces: Ext-Act = -0.565 Act-Int = 0.375 + N(occ)= 1.97135 1.74920 1.24989 0.99973 0.02982 + ||g|| = 6.154987e-02 Max(G)= 2.906519e-02 Rot=6,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.019139312 Max(X)(2,1) = -0.011985218 + --- SFit(Active Orbitals) + +MACRO-ITERATION 3: + --- Inactive Energy E0 = -64.86293069 Eh +CI-ITERATION 0: + -75.920121926 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.920098984 0.000000000000 ( 0.00) + -75.918080905 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.919605935 Eh DE= -2.989852e-04 + --- Energy gap subspaces: Ext-Act = -0.566 Act-Int = 0.387 + N(occ)= 1.97111 1.74935 1.24989 0.99974 0.02991 + ||g|| = 3.073374e-02 Max(G)= 1.979012e-02 Rot=6,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.010519458 Max(X)(2,1) = -0.006029974 + --- SFit(Active Orbitals) + +MACRO-ITERATION 4: + --- Inactive Energy E0 = -64.87622601 Eh +CI-ITERATION 0: + -75.920244626 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.920221742 0.000000000000 ( 0.00) + -75.918235417 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.919736603 Eh DE= -1.306677e-04 + --- Energy gap subspaces: Ext-Act = -0.562 Act-Int = 0.395 + N(occ)= 1.97077 1.74952 1.24989 0.99974 0.03008 + ||g|| = 1.264739e-02 Max(G)= 7.938418e-03 Rot=6,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.007552445 Max(X)(2,1) = -0.005541389 + --- SFit(Active Orbitals) + +MACRO-ITERATION 5: + --- Inactive Energy E0 = -64.89529894 Eh +CI-ITERATION 0: + -75.920286430 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.920263751 0.000000000000 ( 0.00) + -75.918297396 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.919783502 Eh DE= -4.689893e-05 + --- Energy gap subspaces: Ext-Act = -0.556 Act-Int = 0.409 + N(occ)= 1.97022 1.74970 1.24989 0.99974 0.03044 + ||g|| = 3.873257e-03 Max(G)= 2.281264e-03 Rot=6,0 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.003244988 Max(X)(2,1) = -0.002699859 + --- SFit(Active Orbitals) + +MACRO-ITERATION 6: + --- Inactive Energy E0 = -64.90513355 Eh +CI-ITERATION 0: + -75.920289200 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.920266500 0.000000000000 ( 0.00) + -75.918305637 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.919787634 Eh DE= -4.132584e-06 + --- Energy gap subspaces: Ext-Act = -0.553 Act-Int = 0.416 + N(occ)= 1.96998 1.74977 1.24989 0.99974 0.03062 + ||g|| = 1.429865e-03 Max(G)= 5.577900e-04 Rot=6,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.000658453 Max(X)(2,1) = -0.000476741 + --- SFit(Active Orbitals) + +MACRO-ITERATION 7: + --- Inactive Energy E0 = -64.90661372 Eh +CI-ITERATION 0: + -75.920288853 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.920266130 0.000000000000 ( 0.00) + -75.918307807 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.919787911 Eh DE= -2.766146e-07 + --- Energy gap subspaces: Ext-Act = -0.553 Act-Int = 0.417 + N(occ)= 1.96996 1.74977 1.24989 0.99974 0.03063 + ||g|| = 4.041859e-04 Max(G)= -1.392720e-04 Rot=40,2 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.000285949 Max(X)(2,1) = -0.000186273 + --- SFit(Active Orbitals) + +MACRO-ITERATION 8: + --- Inactive Energy E0 = -64.90717196 Eh +CI-ITERATION 0: + -75.920288687 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.920265956 0.000000000000 ( 0.00) + -75.918308438 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.919787942 Eh DE= -3.108575e-08 + --- Energy gap subspaces: Ext-Act = -0.553 Act-Int = 0.418 + N(occ)= 1.96996 1.74977 1.24989 0.99974 0.03063 + ||g|| = 1.667896e-04 Max(G)= 9.557368e-05 Rot=6,1 + ---- THE CAS-SCF GRADIENT HAS CONVERGED ---- + --- FINALIZING ORBITALS --- + ---- DOING ONE FINAL ITERATION FOR PRINTING ---- + --- Canonicalize Internal Space + --- Canonicalize External Space + +MACRO-ITERATION 9: + --- Inactive Energy E0 = -64.90717196 Eh + --- All densities will be recomputed +CI-ITERATION 0: + -75.920288687 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.920265956 0.000000000000 ( 0.00) + -75.918308438 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.919787942 Eh DE= -1.278977e-13 + --- Energy gap subspaces: Ext-Act = -0.556 Act-Int = 0.416 + N(occ)= 1.97120 1.74997 1.24989 0.99974 0.02920 + ||g|| = 1.667896e-04 Max(G)= -9.591077e-05 Rot=6,1 +-------------- +CASSCF RESULTS +-------------- + +Final CASSCF energy : -75.919787942 Eh -2065.8825 eV + +---------------- +ORBITAL ENERGIES +---------------- + + NO OCC E(Eh) E(eV) + 0 2.0000 -20.633578 -561.4682 + 1 2.0000 -1.176417 -32.0119 + 2 1.9712 -0.760205 -20.6862 + 3 1.7500 -0.466111 -12.6835 + 4 1.2499 -0.322209 -8.7678 + 5 0.9997 -0.180528 -4.9124 + 6 0.0292 0.610381 16.6093 + 7 0.0000 0.054284 1.4771 + 8 0.0000 0.091300 2.4844 + 9 0.0000 0.194371 5.2891 + 10 0.0000 0.195164 5.3107 + 11 0.0000 0.213702 5.8151 + 12 0.0000 0.265906 7.2357 + 13 0.0000 0.314656 8.5622 + 14 0.0000 0.319804 8.7023 + 15 0.0000 0.366106 9.9622 + 16 0.0000 0.392795 10.6885 + 17 0.0000 0.441131 12.0038 + 18 0.0000 0.469491 12.7755 + 19 0.0000 0.760963 20.7069 + 20 0.0000 0.802168 21.8281 + 21 0.0000 0.976538 26.5729 + 22 0.0000 0.983553 26.7638 + 23 0.0000 1.111022 30.2325 + 24 0.0000 1.126322 30.6488 + 25 0.0000 1.250089 34.0167 + 26 0.0000 1.390858 37.8472 + 27 0.0000 1.394777 37.9538 + 28 0.0000 1.658330 45.1254 + 29 0.0000 1.806269 49.1511 + 30 0.0000 1.808020 49.1987 + 31 0.0000 1.851390 50.3789 + 32 0.0000 1.995933 54.3121 + 33 0.0000 2.014356 54.8134 + 34 0.0000 2.341785 63.7232 + 35 0.0000 2.770180 75.3804 + 36 0.0000 3.534103 96.1678 + 37 0.0000 3.537681 96.2652 + 38 0.0000 3.636092 98.9431 + 39 0.0000 3.652263 99.3831 + 40 0.0000 4.012966 109.1984 + + +--------------------------------------------- +CAS-SCF STATES FOR BLOCK 0 MULT= 3 NROOTS= 1 +--------------------------------------------- + +ROOT 0: E= -75.9202886872 Eh + 0.98437 [ 34]: 22110 + 0.01350 [ 3]: 02112 + + +--------------------------------------------- +CAS-SCF STATES FOR BLOCK 1 MULT= 1 NROOTS= 2 +--------------------------------------------- + +ROOT 0: E= -75.9202659557 Eh + 0.98433 [ 43]: 22110 + 0.01350 [ 5]: 02112 +ROOT 1: E= -75.9183084379 Eh 0.053 eV 429.6 cm**-1 + 0.98249 [ 38]: 21210 + 0.01349 [ 2]: 01212 + + +----------------------------- +SA-CASSCF TRANSITION ENERGIES +------------------------------ + +LOWEST ROOT (ROOT 0 ,MULT 3) = -75.920288687 Eh -2065.896 eV + +STATE ROOT MULT DE/a.u. DE/eV DE/cm**-1 + 1: 0 1 0.000023 0.001 5.0 + 2: 1 1 0.001980 0.054 434.6 + + +-------------- +DENSITY MATRIX +-------------- + + 0 1 2 3 4 + 0 1.971198 -0.000000 -0.000000 -0.000000 0.000000 + 1 -0.000000 1.749967 -0.000000 -0.000000 -0.000000 + 2 -0.000000 -0.000000 1.249892 0.000000 0.000000 + 3 -0.000000 -0.000000 0.000000 0.999739 0.000000 + 4 0.000000 -0.000000 0.000000 0.000000 0.029205 +Trace of the electron density: 6.000000 +Extracting Spin-Density from 2-RDM (MULT=3) ... done +Extracting Spin-Density from 2-RDM (MULT=1) ... done + +------------------- +SPIN-DENSITY MATRIX +------------------- + + 0 1 2 3 4 + 0 0.000579 -0.000001 -0.000000 0.000063 0.019291 + 1 -0.000001 0.000057 -0.000000 -0.005284 0.000003 + 2 -0.000000 -0.000000 0.498789 0.000000 -0.000000 + 3 0.000063 -0.005284 0.000000 0.499942 -0.000028 + 4 0.019291 0.000003 -0.000000 -0.000028 0.000633 +Trace of the spin density: 1.000000 + +----------------- +ENERGY COMPONENTS +----------------- + +One electron energy : -115.153018732 Eh -3133.4729 eV +Two electron energy : 33.854672115 Eh 921.2325 eV +Nuclear repulsion energy : 5.378558674 Eh 146.3580 eV + ---------------- + -75.919787942 + +Kinetic energy : 75.792279954 Eh 2062.4128 eV +Potential energy : -151.712067896 Eh -4128.2952 eV +Virial ratio : -2.001682335 + ---------------- + -75.919787942 + +Core energy : -64.907171958 Eh -1766.2139 eV + + +---------------------------- +LOEWDIN ORBITAL-COMPOSITIONS +---------------------------- + + 0 1 2 3 4 5 + -20.63358 -1.17642 -0.76021 -0.46611 -0.32221 -0.18053 + 2.00000 2.00000 1.97120 1.74997 1.24989 0.99974 + -------- -------- -------- -------- -------- -------- + 0 O s 99.6 78.2 2.1 0.0 0.0 0.0 + 0 O pz 0.0 0.0 0.0 0.0 94.6 0.0 + 0 O px 0.0 7.9 63.1 2.1 0.0 0.0 + 0 O py 0.0 0.2 1.4 91.9 0.0 0.3 + 0 O dz2 0.0 0.0 0.4 0.0 0.0 0.0 + 0 O dx2y2 0.0 0.0 1.0 0.0 0.0 0.0 + 1 H s 0.0 4.4 29.5 0.0 0.0 0.1 + 1 H pz 0.0 0.0 0.0 0.0 5.4 0.0 + 1 H px 0.3 9.1 2.4 0.1 0.0 0.0 + 1 H py 0.0 0.2 0.1 5.8 0.0 0.0 + 2 H s 0.0 0.0 0.0 0.1 0.0 99.5 + + 6 7 8 9 10 11 + 0.61038 0.05428 0.09130 0.19437 0.19516 0.21370 + 0.02920 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 O s 6.7 0.4 0.0 1.3 0.0 2.9 + 0 O pz 0.0 0.0 0.0 0.0 92.6 0.0 + 0 O px 39.7 0.1 0.4 74.6 0.0 9.3 + 0 O py 0.9 0.5 0.3 14.2 0.0 61.2 + 0 O dz2 2.1 0.1 0.0 0.4 0.0 0.1 + 0 O dxz 0.0 0.0 0.0 0.0 0.2 0.0 + 0 O dx2y2 5.4 0.1 0.0 1.3 0.0 0.1 + 0 O dxy 0.5 0.0 0.0 0.0 0.0 0.2 + 1 H s 35.6 93.7 3.3 1.7 0.0 0.6 + 1 H pz 0.0 0.0 0.0 0.0 3.4 0.0 + 1 H px 9.0 0.9 0.1 0.3 0.0 0.0 + 1 H py 0.2 0.0 0.1 0.9 0.0 3.7 + 2 H s 0.0 3.9 94.3 0.2 0.0 0.3 + 2 H pz 0.0 0.0 0.0 0.0 3.8 0.0 + 2 H px 0.0 0.1 0.2 4.2 0.0 1.8 + 2 H py 0.0 0.2 1.2 1.0 0.0 19.8 + + 12 13 14 15 16 17 + 0.26591 0.31466 0.31980 0.36611 0.39280 0.44113 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 O s 76.6 0.0 1.8 7.2 0.0 3.4 + 0 O pz 0.0 2.6 0.0 0.0 7.4 0.0 + 0 O px 3.1 0.0 5.5 1.2 0.0 1.9 + 0 O py 5.0 0.0 0.1 3.3 0.0 15.7 + 0 O dz2 0.6 0.0 0.2 0.2 0.0 0.2 + 0 O dxz 0.0 0.1 0.0 0.0 8.0 0.0 + 0 O dyz 0.0 0.0 0.0 0.0 0.1 0.0 + 0 O dx2y2 2.5 0.0 0.5 0.3 0.0 0.1 + 0 O dxy 0.2 0.0 0.0 3.3 0.0 5.2 + 1 H s 1.5 0.0 0.5 0.6 0.0 1.2 + 1 H pz 0.0 4.3 0.0 0.0 81.1 0.0 + 1 H px 2.3 0.0 0.4 1.2 0.0 1.3 + 1 H py 0.5 0.0 0.4 42.3 0.0 39.5 + 2 H s 0.2 0.0 0.0 1.0 0.0 1.4 + 2 H pz 0.0 92.9 0.0 0.0 3.3 0.0 + 2 H px 5.6 0.0 77.7 6.6 0.0 1.9 + 2 H py 1.9 0.0 13.0 32.8 0.0 28.2 + + 18 19 20 21 22 23 + 0.46949 0.76096 0.80217 0.97654 0.98355 1.11102 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 O s 6.0 3.2 3.4 0.0 0.0 0.0 + 0 O pz 0.0 0.0 0.0 0.0 0.0 4.2 + 0 O px 3.2 1.2 2.1 0.0 0.1 0.0 + 0 O py 1.2 0.1 0.3 0.0 0.1 0.0 + 0 O dz2 0.1 3.7 0.2 0.0 75.5 0.0 + 0 O dxz 0.0 0.0 0.0 2.1 0.0 80.8 + 0 O dyz 0.0 0.0 0.0 97.9 0.0 1.7 + 0 O dx2y2 0.2 4.1 6.2 0.0 21.6 0.0 + 0 O dxy 0.3 0.2 1.2 0.0 0.7 0.0 + 1 H s 4.8 46.5 28.3 0.0 0.0 0.0 + 1 H pz 0.0 0.0 0.0 0.0 0.0 13.2 + 1 H px 80.4 1.0 0.6 0.0 0.0 0.0 + 1 H py 0.1 0.1 0.3 0.0 0.0 0.0 + 2 H s 0.2 39.8 57.3 0.0 1.2 0.0 + 2 H px 1.8 0.1 0.1 0.0 0.1 0.0 + 2 H py 1.8 0.0 0.0 0.0 0.5 0.0 + + 24 25 26 27 28 29 + 1.12632 1.25009 1.39086 1.39478 1.65833 1.80627 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 O s 0.1 2.7 0.0 0.0 29.8 0.0 + 0 O pz 0.0 0.0 95.1 0.0 0.0 0.0 + 0 O px 0.8 29.5 0.0 1.7 32.7 0.0 + 0 O py 3.5 0.5 0.0 93.6 1.1 0.0 + 0 O dz2 0.6 10.5 0.0 0.0 4.0 0.0 + 0 O dxz 0.0 0.0 1.5 0.0 0.0 0.0 + 0 O dx2y2 9.0 32.4 0.0 0.4 11.6 0.0 + 0 O dxy 72.4 7.4 0.0 0.7 0.8 0.0 + 1 H s 0.1 12.9 0.0 0.1 14.9 0.0 + 1 H pz 0.0 0.0 3.3 0.0 0.0 0.1 + 1 H px 0.5 3.0 0.0 0.1 3.7 0.0 + 1 H py 13.0 0.5 0.0 3.3 0.0 0.0 + 2 H s 0.1 0.3 0.0 0.0 0.0 0.0 + 2 H pz 0.0 0.0 0.0 0.0 0.0 99.8 + 2 H py 0.0 0.4 0.0 0.0 1.2 0.0 + + 30 31 32 33 34 35 + 1.80802 1.85139 1.99593 2.01436 2.34178 2.77018 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 O s 0.0 0.5 0.0 0.0 21.8 44.4 + 0 O pz 0.0 0.0 3.2 0.0 0.0 0.0 + 0 O px 0.1 0.8 0.0 0.0 5.6 10.3 + 0 O py 0.0 0.3 0.0 3.7 0.1 0.2 + 0 O dz2 0.0 0.2 0.0 0.0 0.7 6.6 + 0 O dxz 0.0 0.0 9.1 0.0 0.0 0.0 + 0 O dyz 0.0 0.0 0.2 0.0 0.0 0.0 + 0 O dx2y2 0.0 0.0 0.0 0.8 2.0 17.7 + 0 O dxy 0.0 0.2 0.0 8.2 0.2 1.7 + 1 H s 0.1 0.2 0.0 0.0 0.2 13.5 + 1 H pz 0.0 0.0 87.3 0.0 0.0 0.0 + 1 H px 0.0 0.3 0.0 1.6 67.9 5.5 + 1 H py 0.1 2.5 0.0 82.7 1.4 0.1 + 2 H pz 0.0 0.0 0.1 0.0 0.0 0.0 + 2 H px 85.9 13.6 0.0 0.1 0.0 0.0 + 2 H py 13.7 81.4 0.0 2.8 0.0 0.0 + + 36 37 38 39 40 + 3.53410 3.53768 3.63609 3.65226 4.01297 + 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- + 0 O s 0.0 0.0 0.0 0.0 7.9 + 0 O pz 0.0 0.0 0.2 0.0 0.0 + 0 O px 0.0 0.0 0.0 0.0 3.2 + 0 O py 0.0 0.0 0.0 0.2 0.1 + 0 O dz2 0.0 76.1 0.0 0.1 17.4 + 0 O dxz 2.1 0.0 95.9 0.0 0.0 + 0 O dyz 97.9 0.0 2.1 0.0 0.0 + 0 O dx2y2 0.0 22.6 0.0 8.1 52.0 + 0 O dxy 0.0 1.2 0.0 89.7 5.4 + 1 H s 0.0 0.0 0.0 0.0 5.6 + 1 H pz 0.0 0.0 1.8 0.0 0.0 + 1 H px 0.0 0.0 0.0 0.0 8.1 + 1 H py 0.0 0.0 0.0 1.9 0.2 + +---------------------------- +LOEWDIN REDUCED ACTIVE MOs +---------------------------- + + 0 1 2 3 4 5 + -20.63358 -1.17642 -0.76021 -0.46611 -0.32221 -0.18053 + 2.00000 2.00000 1.97120 1.74997 1.24989 0.99974 + -------- -------- -------- -------- -------- -------- + 0 O s 99.6 78.2 2.1 0.0 0.0 0.0 + 0 O pz 0.0 0.0 0.0 0.0 94.6 0.0 + 0 O px 0.0 7.9 63.1 2.1 0.0 0.0 + 0 O py 0.0 0.2 1.4 91.9 0.0 0.3 + 1 H s 0.0 4.4 29.5 0.0 0.0 0.1 + 1 H pz 0.0 0.0 0.0 0.0 5.4 0.0 + 1 H px 0.3 9.1 2.4 0.1 0.0 0.0 + 1 H py 0.0 0.2 0.1 5.8 0.0 0.0 + 2 H s 0.0 0.0 0.0 0.1 0.0 99.5 + + 6 7 8 9 10 11 + 0.61038 0.05428 0.09130 0.19437 0.19516 0.21370 + 0.02920 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 O s 6.7 0.4 0.0 1.3 0.0 2.9 + 0 O pz 0.0 0.0 0.0 0.0 92.6 0.0 + 0 O px 39.7 0.1 0.4 74.6 0.0 9.3 + 0 O py 0.9 0.5 0.3 14.2 0.0 61.2 + 0 O dx2y2 5.4 0.1 0.0 1.3 0.0 0.1 + 1 H s 35.6 93.7 3.3 1.7 0.0 0.6 + 1 H px 9.0 0.9 0.1 0.3 0.0 0.0 + 2 H s 0.0 3.9 94.3 0.2 0.0 0.3 + 2 H py 0.0 0.2 1.2 1.0 0.0 19.8 + +------------------------------------------------------------------------------ + ORCA POPULATION ANALYSIS +------------------------------------------------------------------------------ +Input electron density ... ho-h_cas_aDZ_scanSA.scfp +Input spin density ... ho-h_cas_aDZ_scanSA.scfr +BaseName (.gbw .S,...) ... ho-h_cas_aDZ_scanSA + + ******************************** + * MULLIKEN POPULATION ANALYSIS * + ******************************** + +------------------------------------------ +MULLIKEN ATOMIC CHARGES AND SPIN DENSITIES +------------------------------------------ + 0 O : -0.223876 0.516712 + 1 H : 0.224204 -0.016952 + 2 H : -0.000328 0.500240 +Sum of atomic charges : 0.0000000 +Sum of atomic spin densities: 1.0000000 + +--------------------------------------------------- +MULLIKEN REDUCED ORBITAL CHARGES AND SPIN DENSITIES +--------------------------------------------------- +CHARGE + 0 O s : 3.932214 s : 3.932214 + pz : 1.238058 p : 4.289059 + px : 1.333278 + py : 1.717723 + dz2 : -0.000012 d : 0.002603 + dxz : 0.001176 + dyz : 0.000026 + dx2y2 : -0.000070 + dxy : 0.001483 + 1 H s : 0.711770 s : 0.711770 + pz : 0.010635 p : 0.064026 + px : 0.031493 + py : 0.021898 + 2 H s : 1.000305 s : 1.000305 + pz : -0.000003 p : 0.000023 + px : -0.000004 + py : 0.000030 + +SPIN + 0 O s : 0.003393 s : 0.003393 + pz : 0.494066 p : 0.512751 + px : 0.018451 + py : 0.000234 + dz2 : 0.000014 d : 0.000567 + dxz : 0.000469 + dyz : 0.000011 + dx2y2 : 0.000066 + dxy : 0.000007 + 1 H s : -0.021421 s : -0.021421 + pz : 0.004244 p : 0.004469 + px : 0.000211 + py : 0.000014 + 2 H s : 0.500228 s : 0.500228 + pz : -0.000001 p : 0.000012 + px : -0.000000 + py : 0.000013 + + + ******************************* + * LOEWDIN POPULATION ANALYSIS * + ******************************* + +----------------------------------------- +LOEWDIN ATOMIC CHARGES AND SPIN DENSITIES +----------------------------------------- + 0 O : 0.093549 0.485338 + 1 H : -0.096458 0.016850 + 2 H : 0.002909 0.497812 + +-------------------------------------------------- +LOEWDIN REDUCED ORBITAL CHARGES AND SPIN DENSITIES +-------------------------------------------------- +CHARGE + 0 O s : 3.600025 s : 3.600025 + pz : 1.182259 p : 4.275484 + px : 1.449505 + py : 1.643721 + dz2 : 0.007659 d : 0.030942 + dxz : 0.000271 + dyz : 0.000006 + dx2y2 : 0.020712 + dxy : 0.002293 + 1 H s : 0.682420 s : 0.682420 + pz : 0.067355 p : 0.414038 + px : 0.240139 + py : 0.106544 + 2 H s : 0.996717 s : 0.996717 + pz : 0.000001 p : 0.000374 + px : 0.000049 + py : 0.000324 + +SPIN + 0 O s : 0.000711 s : 0.000711 + pz : 0.471799 p : 0.485726 + px : 0.012129 + py : 0.001798 + dz2 : -0.000310 d : -0.001099 + dxz : 0.000108 + dyz : 0.000002 + dx2y2 : -0.000822 + dxy : -0.000077 + 1 H s : -0.011699 s : -0.011699 + pz : 0.026879 p : 0.028549 + px : 0.001599 + py : 0.000071 + 2 H s : 0.497782 s : 0.497782 + pz : 0.000000 p : 0.000030 + px : 0.000000 + py : 0.000029 + + + ***************************** + * MAYER POPULATION ANALYSIS * + ***************************** + + NA - Mulliken gross atomic population + ZA - Total nuclear charge + QA - Mulliken gross atomic charge + VA - Mayer's total valence + BVA - Mayer's bonded valence + FA - Mayer's free valence + + ATOM NA ZA QA VA BVA FA + 0 O 8.2239 8.0000 -0.2239 2.2783 0.8622 1.4161 + 1 H 0.7758 1.0000 0.2242 0.9325 0.8632 0.0693 + 2 H 1.0003 1.0000 -0.0003 0.9998 -0.0006 1.0004 + + Mayer bond orders larger than 0.100000 +B( 0-O , 1-H ) : 0.8630 + +------------------ +MOLECULAR ORBITALS +------------------ + 0 1 2 3 4 5 + -20.63358 -1.17642 -0.76021 -0.46611 -0.32221 -0.18053 + 2.00000 2.00000 1.97120 1.74997 1.24989 0.99974 + -------- -------- -------- -------- -------- -------- + 0O 1s -1.001255 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-0.008795 -0.000000 0.010210 + 2H 1px 0.000028 -0.003701 -0.003891 -0.000000 0.014939 0.000000 + 2H 1py 0.000260 -0.004349 -0.000726 -0.000000 -0.029918 0.000000 + 2H 2pz -0.000000 -0.000000 0.000000 -0.018344 -0.000000 0.033086 + 2H 2px 0.179474 -0.077122 -0.081729 -0.000000 0.038323 0.000002 + 2H 2py -0.179690 -0.005965 0.051951 -0.000000 -0.080859 -0.000003 + 24 25 26 27 28 29 + 1.12632 1.25009 1.39086 1.39478 1.65833 1.80627 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0O 1s 0.000555 0.038287 -0.000000 -0.008127 0.352888 -0.000000 + 0O 2s 0.016201 -0.019528 -0.000000 -0.016576 0.885296 -0.000000 + 0O 3s 0.129322 -1.280351 0.000002 0.067365 -0.979894 -0.000000 + 0O 4s 0.303495 -2.614778 0.000002 0.060394 1.130489 -0.000001 + 0O 1pz 0.000005 0.000000 -0.959404 0.000025 -0.000000 -0.014451 + 0O 1px -0.071694 0.478657 0.000004 0.128603 -0.500529 0.000000 + 0O 1py -0.111160 -0.037416 0.000026 0.959152 0.094666 -0.000000 + 0O 2pz -0.000001 -0.000000 1.408470 -0.000038 -0.000000 0.008367 + 0O 2px 0.142641 -1.439115 -0.000004 -0.158601 1.413086 -0.000000 + 0O 2py -0.037113 0.149837 -0.000037 -1.396476 -0.236624 0.000000 + 0O 3pz 0.000019 0.000000 -0.224469 0.000006 -0.000000 -0.070993 + 0O 3px 0.005034 -0.299320 0.000000 0.006209 -0.008873 -0.000000 + 0O 3py -0.686932 -0.137680 0.000008 0.317104 0.066416 -0.000000 + 0O 1dz2 -0.002946 0.029820 -0.000000 -0.002225 0.031952 0.000000 + 0O 1dxz -0.000000 0.000000 -0.000430 0.000000 0.000000 0.000423 + 0O 1dyz 0.000000 -0.000000 0.000025 -0.000000 0.000000 -0.003187 + 0O 1dx2y2 0.009947 -0.046936 0.000000 0.002130 -0.052316 0.000000 + 0O 1dxy 0.015904 0.016929 -0.000000 -0.000861 0.016283 0.000000 + 0O 2dz2 0.078468 -0.358255 0.000000 0.017000 -0.497962 0.000000 + 0O 2dxz 0.000038 0.000000 0.268333 -0.000007 0.000000 -0.046135 + 0O 2dyz -0.000006 -0.000000 -0.040878 0.000001 0.000001 -0.005600 + 0O 2dx2y2 -0.373508 0.620995 -0.000003 -0.119981 0.834360 -0.000000 + 0O 2dxy -1.113694 -0.345606 -0.000006 -0.202414 -0.228992 -0.000000 + 1H 1s 0.008151 -0.299440 0.000001 0.038304 -1.388842 0.000000 + 1H 2s -0.377873 3.576687 -0.000003 -0.129093 -0.074267 0.000001 + 1H 3s -0.115570 0.282366 0.000001 0.049632 -0.284527 0.000000 + 1H 1pz 0.000002 0.000000 0.033041 -0.000000 -0.000000 0.044109 + 1H 1px 0.021880 -0.295482 0.000000 0.006935 -0.054743 0.000000 + 1H 1py -0.054643 0.050383 -0.000002 -0.046480 -0.007052 0.000000 + 1H 2pz -0.000030 -0.000000 -0.488412 0.000012 0.000000 0.042998 + 1H 2px 0.294722 -1.442982 0.000003 0.125123 -0.140966 -0.000000 + 1H 2py 0.944199 0.418937 0.000012 0.412893 -0.014358 0.000000 + 2H 1s -0.041767 -0.090545 0.000000 0.006521 0.020442 0.000000 + 2H 2s 0.097079 0.143080 -0.000000 -0.015880 -0.026866 -0.000000 + 2H 3s 0.064732 0.028396 -0.000002 -0.071463 -0.038032 0.000000 + 2H 1pz -0.000000 -0.000000 0.011970 -0.000000 -0.000000 -1.130801 + 2H 1px 0.004863 0.014578 -0.000000 -0.012450 -0.004138 -0.000001 + 2H 1py 0.009067 -0.032724 -0.000000 -0.001035 0.107755 0.000000 + 2H 2pz -0.000001 -0.000000 0.010947 -0.000000 0.000000 0.503855 + 2H 2px 0.046847 0.044254 -0.000001 -0.026118 -0.011098 0.000000 + 2H 2py -0.080021 -0.111608 0.000001 0.048411 0.016489 -0.000000 + 30 31 32 33 34 35 + 1.80802 1.85139 1.99593 2.01436 2.34178 2.77018 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0O 1s -0.011050 -0.022551 -0.000000 0.006327 0.493364 -0.800826 + 0O 2s -0.027386 -0.061881 -0.000001 0.017545 1.127940 -1.579500 + 0O 3s 0.045630 -0.014651 -0.000000 0.007586 -1.443067 4.663430 + 0O 4s 0.194130 -0.544275 -0.000005 0.137076 -0.850332 3.414922 + 0O 1pz -0.000000 -0.000000 -0.037132 -0.000001 -0.000000 0.000000 + 0O 1px 0.012780 0.084996 0.000001 -0.025067 0.535001 -0.002883 + 0O 1py 0.012796 -0.016212 -0.000002 0.053885 -0.077072 -0.000621 + 0O 2pz -0.000000 -0.000000 0.478101 0.000017 0.000000 -0.000000 + 0O 2px -0.050642 -0.315162 -0.000002 0.034034 -0.370408 2.781181 + 0O 2py -0.032625 -0.006917 0.000017 -0.509140 0.046350 -0.415303 + 0O 3pz -0.000000 0.000000 -0.147935 -0.000005 -0.000000 -0.000000 + 0O 3px 0.152608 -0.002678 0.000000 -0.009750 -0.129449 1.080557 + 0O 3py 0.002740 -0.242212 -0.000010 0.274403 0.047451 -0.172016 + 0O 1dz2 -0.003941 0.007140 0.000000 -0.002802 0.013730 0.161398 + 0O 1dxz 0.000000 0.000000 -0.072945 -0.000002 0.000000 0.000000 + 0O 1dyz -0.000000 -0.000000 0.010707 0.000000 0.000000 0.000001 + 0O 1dx2y2 0.005519 0.016086 -0.000001 0.016206 -0.020802 -0.261163 + 0O 1dxy 0.002940 0.010991 -0.000002 0.072398 0.008010 0.079750 + 0O 2dz2 0.012463 0.081125 0.000001 -0.021477 -0.050613 -0.712125 + 0O 2dxz -0.000000 -0.000000 0.712270 0.000025 -0.000000 -0.000000 + 0O 2dyz -0.000000 -0.000000 -0.107729 -0.000004 -0.000000 -0.000001 + 0O 2dx2y2 -0.033257 -0.079996 0.000007 -0.197860 0.079647 1.174015 + 0O 2dxy -0.004265 -0.124200 0.000023 -0.667366 -0.025466 -0.360591 + 1H 1s 0.091768 0.132791 0.000002 -0.041044 -0.038388 -2.335860 + 1H 2s -0.286441 0.463290 0.000005 -0.121034 1.243181 -5.001167 + 1H 3s -0.018677 -0.016935 -0.000001 0.034404 0.234639 -0.431268 + 1H 1pz 0.000000 0.000001 -1.321076 -0.000045 -0.000000 0.000000 + 1H 1px -0.004171 0.026057 -0.000007 0.192835 1.100293 1.093840 + 1H 1py 0.042731 0.213808 -0.000044 1.291740 -0.156832 -0.166022 + 1H 2pz 0.000000 -0.000000 0.191178 0.000006 0.000000 0.000000 + 1H 2px 0.038142 -0.138851 -0.000001 0.014940 -1.040342 1.586986 + 1H 2py -0.011357 0.134705 0.000010 -0.264189 0.142471 -0.235848 + 2H 1s 0.001866 -0.016431 -0.000001 0.036233 -0.005833 0.016348 + 2H 2s -0.003854 -0.002585 0.000002 -0.056998 0.020009 -0.032951 + 2H 3s 0.007517 0.139316 0.000002 -0.056659 -0.044798 0.052776 + 2H 1pz -0.000001 0.000000 -0.043278 -0.000001 0.000000 -0.000000 + 2H 1px 1.050581 -0.426247 -0.000002 0.041614 0.020103 0.018911 + 2H 1py 0.418506 1.043654 0.000008 -0.206698 -0.017100 0.014439 + 2H 2pz 0.000000 -0.000000 0.032045 0.000001 -0.000000 0.000000 + 2H 2px -0.471706 0.232024 0.000002 -0.043997 -0.019206 -0.041944 + 2H 2py -0.188601 -0.568937 -0.000007 0.176958 0.014454 -0.006337 + 36 37 38 39 40 + 3.53410 3.53768 3.63609 3.65226 4.01297 + 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- + 0O 1s 0.000001 0.007718 -0.000000 0.006413 -0.294037 + 0O 2s 0.000002 0.013887 -0.000001 0.012762 -0.528917 + 0O 3s -0.000009 -0.050720 0.000003 -0.035323 2.275460 + 0O 4s -0.000005 -0.003437 0.000001 -0.017808 1.067530 + 0O 1pz -0.000250 0.000000 0.024015 0.000002 0.000000 + 0O 1px -0.000001 -0.007398 0.000001 -0.008291 0.157270 + 0O 1py 0.000000 0.004532 0.000001 -0.019785 -0.021367 + 0O 2pz 0.000734 -0.000000 -0.110489 -0.000008 -0.000000 + 0O 2px -0.000006 -0.016953 -0.000001 0.012535 1.420432 + 0O 2py 0.000001 -0.008654 -0.000007 0.099710 -0.219331 + 0O 3pz -0.001093 -0.000000 -0.213095 -0.000016 -0.000000 + 0O 3px -0.000001 -0.015417 -0.000001 0.008299 0.169330 + 0O 3py 0.000000 0.034306 -0.000019 0.261120 0.014771 + 0O 1dz2 0.000006 1.019458 -0.000003 0.040624 -0.609911 + 0O 1dxz 0.169831 -0.000000 1.183328 0.000088 0.000000 + 0O 1dyz 1.153136 -0.000005 -0.174366 -0.000013 0.000003 + 0O 1dx2y2 0.000000 0.551053 0.000025 -0.345277 1.046646 + 0O 1dxy -0.000000 -0.129367 0.000085 -1.145769 -0.337684 + 0O 2dz2 -0.000002 -0.496676 0.000002 -0.018702 0.000519 + 0O 2dxz -0.083420 0.000000 -0.690960 -0.000051 -0.000000 + 0O 2dyz -0.566712 0.000003 0.101897 0.000008 -0.000002 + 0O 2dx2y2 -0.000002 -0.284382 -0.000014 0.195415 -0.024969 + 0O 2dxy 0.000001 0.067157 -0.000050 0.677088 0.020751 + 1H 1s 0.000006 0.028912 -0.000001 0.013916 -1.353544 + 1H 2s 0.000009 0.020802 -0.000002 0.023550 -1.771365 + 1H 3s 0.000001 0.016783 -0.000002 0.030735 -0.084497 + 1H 1pz 0.000056 -0.000000 -0.121232 -0.000009 -0.000000 + 1H 1px -0.000004 -0.019467 -0.000001 0.009395 1.059494 + 1H 1py 0.000001 0.005496 -0.000009 0.128193 -0.152146 + 1H 2pz 0.000007 0.000000 0.412482 0.000031 0.000000 + 1H 2px -0.000003 -0.008411 0.000005 -0.073084 0.688912 + 1H 2py 0.000000 -0.009064 0.000032 -0.434554 -0.132021 + 2H 1s 0.000000 0.014569 -0.000001 0.008768 0.011634 + 2H 2s -0.000000 -0.018107 0.000002 -0.027225 -0.022175 + 2H 3s -0.000000 -0.016464 0.000002 -0.029021 -0.013787 + 2H 1pz -0.006657 0.000000 -0.006831 -0.000001 -0.000000 + 2H 1px 0.000000 0.012687 -0.000000 0.006350 0.006455 + 2H 1py -0.000000 -0.026352 0.000000 -0.003266 -0.010817 + 2H 2pz 0.009309 -0.000000 0.014506 0.000001 0.000000 + 2H 2px -0.000000 -0.019796 0.000002 -0.020525 -0.018092 + 2H 2py 0.000000 0.042339 -0.000002 0.030741 0.034656 + + + +------------------------------------------------------------- + Forming the transition density ... done in 0.0 sec +------------------------------------------------------------- +Memory for address arrays ... done +Make address arrays ... done +Memory for buffers ... done +Setting up spin-function prototypes ... (MAXOPEN=4) 2 4 6 done +Trivial cases - DOMO's ... done ( 0.0 MB) +Number of open shells ... 2 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Number of open shells ... 4 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Coupling container construction done +Memory for address arrays ... done +Make address arrays ... done +Memory for buffers ... done +Setting up spin-function prototypes ... (MAXOPEN=4) 0 2 4 6 done +Trivial cases - DOMO's ... done ( 0.0 MB) +Number of open shells ... 0 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Number of open shells ... 2 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Number of open shells ... 4 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Coupling container construction done + +-------------- +CASSCF TIMINGS +-------------- + +Total time ... 6.3 sec +Sum of individual times ... 5.8 sec ( 93.4%) + +Calculation of AO operators + F(Core) operator ... 0.0 sec ( 0.6%) + G(Act) operator ... 0.1 sec ( 1.5%) +Calculation of MO transformed quantities + J(MO) operators ... 3.0 sec ( 48.6%) + AO->MO one electron integrals ... 0.0 sec ( 0.0%) +Configuration interaction steps + CI-setup phase ... 0.2 sec ( 3.0%) + CI-solution phase ... 2.4 sec ( 38.0%) + Generation of densities ... 0.0 sec ( 0.2%) +Orbital improvement steps + Orbital gradient ... 0.0 sec ( 0.1%) + O(1) converger ... 0.1 sec ( 1.1%) +CPCM steps + Total CPCM time ... 0.0 sec ( 0.1%) +Properties ... 0.0 sec ( 0.1%) + SOC integral calculation ... 0.0 sec ( 0.0%) + SSC RMEs (incl. integrals) ... 0.0 sec ( 0.0%) + SOC RMEs ... 0.0 sec ( 0.0%) + +Maximum memory used throughout the entire CASSCF-calculation: 30.8 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +------------------------------------------------------------------------------ + ORCA PROPERTY INTEGRAL CALCULATIONS +------------------------------------------------------------------------------ + +GBWName ... ho-h_cas_aDZ_scanSA.gbw +Number of atoms ... 3 +Number of basis functions ... 47 +Max core memory ... 2000 MB + +Dipole integrals ... YES +Quadrupole integrals ... NO +Linear momentum integrals ... NO +Angular momentum integrals ... YES +Higher moments length integrals ... NO +Higher moments velocity integrals ... NO +Kinetic energy integrals ... NO +GIAO right hand sides ... NO +GIAO dipole derivative integrals ... NO +SOC integrals ... NO +EPR diamagnetic integrals (GIAO) ... NO +EPR gauge integrals ... NO +Field gradient integrals ... NO ( 0 nuclei) +Spin-dipole/Fermi contact integrals ... NO ( 0 nuclei) +Contact density integrals ... NO ( 0 nuclei) +Nucleus-orbit integrals ... NO ( 0 nuclei) +Geometric perturbations ... NO ( 3 nuclei) + +Choice of electric origin ... Center of mass +Position of electric origin ... ( 0.2727, -2.7389, -0.0080) +Choice of magnetic origin ... GIAO +Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) + +Calculating integrals ... Electric Dipole (Length) done ( 0.0 sec) +Calculating integrals ... Angular Momentum (ElOri) done ( 0.0 sec) + +Property integrals calculated in 0.0 sec + +Maximum memory used throughout the entire PROPINT-calculation: 3.7 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + ORCA-CASSCF +------------------------------------------------------------------------------- + +Setting up the integral package ... done + + +========================================== +CASSCF UV, CD spectra and dipole moments +========================================== +Calculating Transition_Moments ... + +-------------- +CASSCF TIMINGS +-------------- + +Total time ... 0.1 sec +Sum of individual times ... 0.1 sec ( 94.1%) + +Calculation of AO operators +Calculation of MO transformed quantities +Configuration interaction steps + CI-setup phase ... 0.1 sec ( 94.1%) +Orbital improvement steps + +Maximum memory used throughout the entire CASSCF-calculation: 24.6 MB + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -75.919787941997 +------------------------- -------------------- + + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) +Two-electron gradient (SHARK) ... done ( 0.0 sec) + +WARNING: THERE ARE 3 CONSTRAINED CARTESIAN COORDINATES + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 O : -0.033683765 0.005087622 -0.000000000 + 2 H : 0.033676886 -0.005067061 -0.000000000 + 3 H : 0.000006880 -0.000020561 0.000000000 + +Difference to translation invariance: + : -0.0000000000 0.0000000000 0.0000000000 + +Difference to rotation invariance: + : 0.0000000027 0.0000000012 -0.0000070188 + +Norm of the Cartesian gradient ... 0.0481693693 +RMS gradient ... 0.0160564564 +MAX gradient ... 0.0336837652 + +------- +TIMINGS +------- + +Total SCF gradient time .... 0.022 sec + +Densities .... 0.002 sec ( 6.8%) +One electron gradient .... 0.004 sec ( 19.1%) +Two electron gradient .... 0.016 sec ( 69.5%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 11.5 MB +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (2022 redundants) done +Validating the new internal coordinates .... (2022 redundants) done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 3 +Number of internal coordinates .... 6 +Current Energy .... -75.919787942 Eh +Current gradient norm .... 0.048169369 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.300 +Evaluating the initial hessian .... (Almloef) done +Projecting the Hessian .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.995580474 +Lowest eigenvalues of augmented Hessian: + -0.002768876 0.045193973 0.366612573 1000.000000000 1000.000000000 +Length of the computed step .... 0.094329185 +The final length of the internal step .... 0.094329185 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0385097287 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0199299370 RMS(Int)= 0.0385003509 +Imposing constraints: + Iter 0: RMS(Cart)= 0.0000020720 RMS(Int)= 0.0000033336 +CONVERGED +done +Storing new coordinates .... done + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + RMS gradient 0.0128559714 0.0001000000 NO + MAX gradient 0.0291202334 0.0003000000 NO + RMS step 0.0385097287 0.0020000000 NO + MAX step 0.0813039326 0.0040000000 NO + ........................................................ + Max(Bonds) 0.0430 Max(Angles) 0.46 + Max(Dihed) 0.00 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(H 1,O 0) 1.0222 0.030308 -0.0430 0.9792 + 2. B(H 2,O 0) 3.7933 -0.005417 -0.0000 3.7933 C + 3. B(H 2,H 1) 4.3710 0.005559 -0.0248 4.3463 + 4. A(H 1,O 0,H 2) 118.26 -0.005879 0.22 118.48 + 5. A(O 0,H 1,H 2) 49.86 0.002052 0.25 50.10 + 6. A(O 0,H 2,H 1) 11.89 0.003826 -0.46 11.42 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 6.810 %) +Internal coordinates : 0.000 s ( 0.562 %) +B/P matrices and projection : 0.000 s ( 3.207 %) +Hessian update/contruction : 0.001 s (48.066 %) +Making the step : 0.000 s ( 1.190 %) +Converting the step to Cartesian: 0.000 s ( 1.223 %) +Storing new data : 0.001 s (16.562 %) +Checking convergence : 0.000 s ( 0.033 %) +Final printing : 0.001 s (22.248 %) +Total time : 0.003 s + +Time for energy+gradient : 14.604 s +Time for complete geometry iter : 15.924 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 2 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + O 0.178919 -1.641065 -0.004254 + H 1.147330 -1.785837 -0.004254 + H -1.116817 1.924106 -0.004254 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 O 8.0000 0 15.999 0.338107 -3.101164 -0.008039 + 1 H 1.0000 0 1.008 2.168139 -3.374743 -0.008039 + 2 H 1.0000 0 1.008 -2.110478 3.636034 -0.008039 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + H 1 0 0 0.979172477012 0.00000000 0.00000000 + H 1 2 0 3.793333293234 118.47572026 0.00000000 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + H 1 0 0 1.850367819427 0.00000000 0.00000000 + H 1 2 0 7.168361058898 118.47572026 0.00000000 + + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021, v3 2022-2024 +------------------------------------------------------------------------------ + + +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 3 +Number of basis functions ... 47 +Number of shells ... 25 +Maximum angular momentum ... 2 +Integral batch strategy ... SHARK/LIBINT Hybrid +RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) +Printlevel ... 1 +Contraction scheme used ... PARTIAL GENERAL contraction +Prescreening option ... SCHWARTZ + Thresh ... 2.500e-11 + Tcut ... 2.500e-12 + Tpresel ... 2.500e-12 +Coulomb Range Separation ... NOT USED +Exchange Range Separation ... NOT USED +Multipole approximations ... NOT USED +Finite Nucleus Model ... NOT USED +CABS basis ... NOT available +Auxiliary Coulomb fitting basis ... NOT available +Auxiliary J/K fitting basis ... NOT available +Auxiliary Correlation fitting basis ... NOT available +Auxiliary 'external' fitting basis ... NOT available + +Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 25 +Save PGC pre-screening integrals ... done ( 0.0 sec) Dimension = 25 +Calculate PGC overlap integrals ... done ( 0.0 sec) Dimension = 19 +Calculating pre-screening integrals (ORCA) ... done ( 0.1 sec) Dimension = 19 +Check shell pair data ... done ( 0.0 sec) +Shell pair information +Shell pair cut-off parameter TPreSel ... 2.5e-12 +Total number of shell pairs ... 325 +Shell pairs after pre-screening ... 317 +Total number of primitive shell pairs ... 505 +Primitive shell pairs kept ... 456 + la=0 lb=0: 135 shell pairs + la=1 lb=0: 105 shell pairs + la=1 lb=1: 28 shell pairs + la=2 lb=0: 32 shell pairs + la=2 lb=1: 14 shell pairs + la=2 lb=2: 3 shell pairs + +Calculating one electron integrals ... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 5.561234357679 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 3.362e-03 +Time for diagonalization ... 0.000 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.001 sec +Total time needed ... 0.005 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit +Diffuse basis detected: some atoms will have their outermost + angular grid increased by 1. + +Total number of grid points ... 13615 +Total number of batches ... 214 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4538 + +--------------------- +SHARK GRID GENERATION +--------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit +Diffuse basis detected: some atoms will have their outermost + angular grid increased by 1. +Steep s-basis detected: some atoms will have their radial + grid points doubled. + +Total number of grid points ... 20176 +Total number of batches ... 317 +Average number of points per batch ... 63 +Average number of grid points per atom ... 6725 +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 0.3 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 11.4 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +Occupation numbers will be reassigned to an Aufbau configuration + **** ENERGY FILE WAS UPDATED (ho-h_cas_aDZ_scanSA.en.tmp) **** +Finished Guess after 0.3 sec +Maximum memory used throughout the entire GUESS-calculation: 3.6 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + ORCA-CASSCF +------------------------------------------------------------------------------- + +Setting up the integral package ... Building the CAS space ... done (35 configurations for Mult=3) +Building the CAS space ... done (45 configurations for Mult=1) + +SYSTEM-SPECIFIC SETTINGS: +Number of active electrons ... 6 +Number of active orbitals ... 5 +Total number of electrons ... 10 +Total number of orbitals ... 41 + +Determined orbital ranges: + Internal 0 - 1 ( 2 orbitals) + Active 2 - 6 ( 5 orbitals) + External 7 - 40 ( 34 orbitals) +Number of rotation parameters ... 248 + +CI-STEP: +CI strategy ... General CI +Number of multiplicity blocks ... 2 +BLOCK 0 WEIGHT= 0.5000 + Multiplicity ... 3 + #(Configurations) ... 35 + #(CSFs) ... 45 + #(Roots) ... 1 + ROOT=0 WEIGHT= 0.500000 + +BLOCK 1 WEIGHT= 0.5000 + Multiplicity ... 1 + #(Configurations) ... 45 + #(CSFs) ... 50 + #(Roots) ... 2 + ROOT=0 WEIGHT= 0.250000 + ROOT=1 WEIGHT= 0.250000 + + PrintLevel ... 1 + N(GuessMat) ... 2048 + MaxDim(CI) ... 10 + MaxIter(CI) ... 64 + Energy Tolerance CI ... 2.50e-09 + Residual Tolerance CI ... 2.50e-09 + Shift(CI) ... 1.00e-04 + +INTEGRAL-TRANSFORMATION-STEP: + Algorithm ... EXACT + +ORBITAL-IMPROVEMENT-STEP: + Algorithm ... SuperCI(PT) + Default Parametrization ... CAYLEY + Act-Act rotations ... depends on algorithm used + + Note: SuperCI(PT) will ignore FreezeIE, FreezeAct and FreezeGrad. In general Default settings are encouraged. + In conjunction with ShiftUp, ShiftDn or GradScaling the performance of SuperCI(PT) is less optimal. + + MaxRot ... 2.00e-01 + Max. no of vectors (DIIS) ... 15 + DThresh (cut-off) metric ... 1.00e-06 + Switch step at gradient ... 3.00e-02 + Switch step at iteration ... 50 + Switch step to ... SuperCI(PT) + +SCF-SETTINGS: + Incremental ... on + RIJCOSX approximation ... off + RI-JK approximation ... off + AO integral handling ... DIRECT + Integral Neglect Thresh ... 2.50e-11 + Primitive cutoff TCut ... 2.50e-12 + Energy convergence tolerance ... 2.50e-08 + Orbital gradient convergence ... 2.50e-04 + Max. number of iterations ... 75 + + +FINAL ORBITALS: + Active Orbitals ... natural + Internal Orbitals ... canonical + External Orbitals ... canonical + +------------------ +CAS-SCF ITERATIONS +------------------ + + +MACRO-ITERATION 1: + --- Inactive Energy E0 = -64.79652198 Eh +CI-ITERATION 0: + -75.916219362 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.916197422 0.000000000000 ( 0.00) + -75.914354226 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + + <<<<<<<<<<<<<<<<<>>>>>>>>>>>>>>>>> + +BLOCK 0 MULT= 3 NROOTS= 1 +ROOT 0: E= -75.9162193618 Eh + 0.98672 [ 34]: 22110 + 0.01151 [ 3]: 02112 + +BLOCK 1 MULT= 1 NROOTS= 2 +ROOT 0: E= -75.9161974216 Eh + 0.98668 [ 43]: 22110 + 0.01151 [ 5]: 02112 +ROOT 1: E= -75.9143542258 Eh 0.050 eV 404.5 cm**-1 + 0.98477 [ 38]: 21210 + 0.01150 [ 2]: 01212 + + <<<<<<<<<<<<<<<<<>>>>>>>>>>>>>>>>> + + E(CAS)= -75.915747593 Eh DE= 0.000000e+00 + --- Energy gap subspaces: Ext-Act = -0.607 Act-Int = 0.390 + N(occ)= 1.97549 1.75001 1.24991 0.99974 0.02485 + ||g|| = 6.277539e-01 Max(G)= 5.916331e-01 Rot=6,0 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.041684186 Max(X)(2,1) = -0.029243562 + --- SFit(Active Orbitals) + +MACRO-ITERATION 2: + --- Inactive Energy E0 = -64.83101865 Eh +CI-ITERATION 0: + -75.921418334 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.921395951 0.000000000000 ( 0.00) + -75.919380847 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.920903367 Eh DE= -5.155774e-03 + --- Energy gap subspaces: Ext-Act = -0.617 Act-Int = 0.414 + N(occ)= 1.97519 1.74999 1.24990 0.99974 0.02518 + ||g|| = 5.932375e-02 Max(G)= 2.932201e-02 Rot=6,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.017551954 Max(X)(2,1) = 0.012817601 + --- SFit(Active Orbitals) + +MACRO-ITERATION 3: + --- Inactive Energy E0 = -64.81241775 Eh +CI-ITERATION 0: + -75.921636531 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.921614110 0.000000000000 ( 0.00) + -75.919652004 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.921134794 Eh DE= -2.314272e-04 + --- Energy gap subspaces: Ext-Act = -0.617 Act-Int = 0.403 + N(occ)= 1.97530 1.74999 1.24990 0.99974 0.02507 + ||g|| = 3.154093e-02 Max(G)= 2.106461e-02 Rot=6,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.008073017 Max(X)(2,1) = 0.006226880 + --- SFit(Active Orbitals) + +MACRO-ITERATION 4: + --- Inactive Energy E0 = -64.80147535 Eh +CI-ITERATION 0: + -75.921729022 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.921706554 0.000000000000 ( 0.00) + -75.919757816 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.921230604 Eh DE= -9.580979e-05 + --- Energy gap subspaces: Ext-Act = -0.621 Act-Int = 0.396 + N(occ)= 1.97544 1.74999 1.24990 0.99974 0.02492 + ||g|| = 1.673217e-02 Max(G)= 1.104615e-02 Rot=6,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.007046317 Max(X)(2,1) = 0.005970685 + --- SFit(Active Orbitals) + +MACRO-ITERATION 5: + --- Inactive Energy E0 = -64.78073585 Eh +CI-ITERATION 0: + -75.921779734 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.921757212 0.000000000000 ( 0.00) + -75.919812655 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.921282334 Eh DE= -5.173024e-05 + --- Energy gap subspaces: Ext-Act = -0.629 Act-Int = 0.381 + N(occ)= 1.97574 1.74999 1.24990 0.99974 0.02463 + ||g|| = 5.417812e-03 Max(G)= 2.195177e-03 Rot=6,0 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.003813505 Max(X)(2,1) = 0.003404178 + --- SFit(Active Orbitals) + +MACRO-ITERATION 6: + --- Inactive Energy E0 = -64.76722393 Eh +CI-ITERATION 0: + -75.921784860 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.921762330 0.000000000000 ( 0.00) + -75.919820755 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.921288201 Eh DE= -5.867169e-06 + --- Energy gap subspaces: Ext-Act = -0.632 Act-Int = 0.371 + N(occ)= 1.97590 1.74999 1.24990 0.99974 0.02446 + ||g|| = 1.677124e-03 Max(G)= 1.046080e-03 Rot=6,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.000799909 Max(X)(2,1) = 0.000676730 + --- SFit(Active Orbitals) + +MACRO-ITERATION 7: + --- Inactive Energy E0 = -64.76463500 Eh +CI-ITERATION 0: + -75.921785772 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.921763237 0.000000000000 ( 0.00) + -75.919819520 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.921288575 Eh DE= -3.739511e-07 + --- Energy gap subspaces: Ext-Act = -0.632 Act-Int = 0.370 + N(occ)= 1.97592 1.74999 1.24990 0.99974 0.02444 + ||g|| = 4.671843e-04 Max(G)= 1.928669e-04 Rot=6,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.000307474 Max(X)(2,1) = 0.000194310 + --- SFit(Active Orbitals) + +MACRO-ITERATION 8: + --- Inactive Energy E0 = -64.76392297 Eh +CI-ITERATION 0: + -75.921786008 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.921763475 0.000000000000 ( 0.00) + -75.919818955 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.921288612 Eh DE= -3.679548e-08 + --- Energy gap subspaces: Ext-Act = -0.632 Act-Int = 0.369 + N(occ)= 1.97592 1.74999 1.24990 0.99974 0.02444 + ||g|| = 1.442268e-04 Max(G)= 8.431152e-05 Rot=6,1 + ---- THE CAS-SCF GRADIENT HAS CONVERGED ---- + --- FINALIZING ORBITALS --- + ---- DOING ONE FINAL ITERATION FOR PRINTING ---- + --- Canonicalize Internal Space + --- Canonicalize External Space + +MACRO-ITERATION 9: + --- Inactive Energy E0 = -64.76392297 Eh + --- All densities will be recomputed +CI-ITERATION 0: + -75.921786008 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.921763475 0.000000000000 ( 0.00) + -75.919818955 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.921288612 Eh DE= 1.196554e-11 + --- Energy gap subspaces: Ext-Act = -0.633 Act-Int = 0.369 + N(occ)= 1.97596 1.74999 1.24990 0.99974 0.02440 + ||g|| = 1.442268e-04 Max(G)= -8.429299e-05 Rot=6,1 +-------------- +CASSCF RESULTS +-------------- + +Final CASSCF energy : -75.921288612 Eh -2065.9233 eV + + +--------------------------------------------- +CAS-SCF STATES FOR BLOCK 0 MULT= 3 NROOTS= 1 +--------------------------------------------- + +ROOT 0: E= -75.9217860084 Eh + 0.98693 [ 34]: 22110 + 0.01128 [ 3]: 02112 + + +--------------------------------------------- +CAS-SCF STATES FOR BLOCK 1 MULT= 1 NROOTS= 2 +--------------------------------------------- + +ROOT 0: E= -75.9217634753 Eh + 0.98689 [ 43]: 22110 + 0.01128 [ 5]: 02112 +ROOT 1: E= -75.9198189552 Eh 0.053 eV 426.8 cm**-1 + 0.98507 [ 38]: 21210 + 0.01127 [ 2]: 01212 + + +----------------------------- +SA-CASSCF TRANSITION ENERGIES +------------------------------ + +LOWEST ROOT (ROOT 0 ,MULT 3) = -75.921786008 Eh -2065.937 eV + +STATE ROOT MULT DE/a.u. DE/eV DE/cm**-1 + 1: 0 1 0.000023 0.001 4.9 + 2: 1 1 0.001967 0.054 431.7 + + +-------------- +DENSITY MATRIX +-------------- + + 0 1 2 3 4 + 0 1.975957 0.000000 0.000000 -0.000000 -0.000000 + 1 0.000000 1.749994 -0.000000 -0.000000 0.000000 + 2 0.000000 -0.000000 1.249902 0.000000 -0.000000 + 3 -0.000000 -0.000000 0.000000 0.999742 0.000000 + 4 -0.000000 0.000000 -0.000000 0.000000 0.024405 +Trace of the electron density: 6.000000 +Extracting Spin-Density from 2-RDM (MULT=3) ... done +Extracting Spin-Density from 2-RDM (MULT=1) ... done + +------------------- +SPIN-DENSITY MATRIX +------------------- + + 0 1 2 3 4 + 0 0.000476 -0.000001 0.000000 -0.000053 0.017367 + 1 -0.000001 0.000057 0.000000 0.005254 0.000003 + 2 0.000000 0.000000 0.499003 0.000000 0.000000 + 3 -0.000053 0.005254 0.000000 0.499943 0.000018 + 4 0.017367 0.000003 0.000000 0.000018 0.000521 +Trace of the spin density: 1.000000 + +----------------- +ENERGY COMPONENTS +----------------- + +One electron energy : -115.480790091 Eh -3142.3921 eV +Two electron energy : 33.998267122 Eh 925.1399 eV +Nuclear repulsion energy : 5.561234358 Eh 151.3289 eV + ---------------- + -75.921288612 + +Kinetic energy : 75.856151136 Eh 2064.1508 eV +Potential energy : -151.777439748 Eh -4130.0741 eV +Virial ratio : -2.000858697 + ---------------- + -75.921288612 + +Core energy : -64.763922971 Eh -1762.3159 eV + + +---------------------------- +LOEWDIN REDUCED ACTIVE MOs +---------------------------- + + 0 1 2 3 4 5 + -20.63044 -1.16559 -0.79663 -0.46750 -0.32363 -0.18053 + 2.00000 2.00000 1.97596 1.74999 1.24990 0.99974 + -------- -------- -------- -------- -------- -------- + 0 O s 99.5 76.3 2.6 0.0 0.0 0.0 + 0 O pz 0.0 0.0 0.0 0.0 93.9 0.0 + 0 O px 0.0 9.2 62.3 2.0 0.0 0.0 + 0 O py 0.0 0.2 1.4 91.3 0.0 0.3 + 1 H s 0.1 4.7 29.8 0.0 0.0 0.1 + 1 H pz 0.0 0.0 0.0 0.0 6.1 0.0 + 1 H px 0.4 9.4 2.5 0.1 0.0 0.0 + 1 H py 0.0 0.2 0.1 6.5 0.0 0.0 + 2 H s 0.0 0.0 0.0 0.1 0.0 99.5 + + 6 7 8 9 10 11 + 0.68623 0.05353 0.09129 0.19374 0.19425 0.21328 + 0.02440 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 O s 7.1 0.4 0.0 1.0 0.0 2.8 + 0 O pz 0.0 0.0 0.0 0.0 92.8 0.0 + 0 O px 39.0 0.1 0.4 74.4 0.0 10.3 + 0 O py 0.9 0.5 0.3 15.1 0.0 60.5 + 0 O dx2y2 5.3 0.1 0.0 1.3 0.0 0.1 + 1 H s 34.8 93.9 3.1 1.5 0.0 0.6 + 1 H px 10.0 0.9 0.1 0.4 0.0 0.0 + 2 H s 0.0 3.7 94.5 0.2 0.0 0.3 + 2 H py 0.0 0.2 1.2 0.8 0.0 19.8 + + +------------------------------------------------------------- + Forming the transition density ... done in 0.0 sec +------------------------------------------------------------- +Memory for address arrays ... done +Make address arrays ... done +Memory for buffers ... done +Setting up spin-function prototypes ... (MAXOPEN=4) 2 4 6 done +Trivial cases - DOMO's ... done ( 0.0 MB) +Number of open shells ... 2 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Number of open shells ... 4 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Coupling container construction done +Memory for address arrays ... done +Make address arrays ... done +Memory for buffers ... done +Setting up spin-function prototypes ... (MAXOPEN=4) 0 2 4 6 done +Trivial cases - DOMO's ... done ( 0.0 MB) +Number of open shells ... 0 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Number of open shells ... 2 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Number of open shells ... 4 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Coupling container construction done + +-------------- +CASSCF TIMINGS +-------------- + +Total time ... 6.0 sec +Sum of individual times ... 5.6 sec ( 93.2%) + +Calculation of AO operators + F(Core) operator ... 0.0 sec ( 0.8%) + G(Act) operator ... 0.1 sec ( 1.9%) +Calculation of MO transformed quantities + J(MO) operators ... 2.2 sec ( 36.1%) + AO->MO one electron integrals ... 0.0 sec ( 0.0%) +Configuration interaction steps + CI-setup phase ... 0.6 sec ( 10.2%) + CI-solution phase ... 2.6 sec ( 42.6%) + Generation of densities ... 0.0 sec ( 0.2%) +Orbital improvement steps + Orbital gradient ... 0.0 sec ( 0.1%) + O(1) converger ... 0.1 sec ( 1.0%) +CPCM steps + Total CPCM time ... 0.0 sec ( 0.1%) +Properties ... 0.0 sec ( 0.1%) + SOC integral calculation ... 0.0 sec ( 0.0%) + SSC RMEs (incl. integrals) ... 0.0 sec ( 0.0%) + SOC RMEs ... 0.0 sec ( 0.0%) + +Maximum memory used throughout the entire CASSCF-calculation: 30.8 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +------------------------------------------------------------------------------ + ORCA PROPERTY INTEGRAL CALCULATIONS +------------------------------------------------------------------------------ + +GBWName ... ho-h_cas_aDZ_scanSA.gbw +Number of atoms ... 3 +Number of basis functions ... 47 +Max core memory ... 2000 MB + +Dipole integrals ... YES +Quadrupole integrals ... NO +Linear momentum integrals ... NO +Angular momentum integrals ... YES +Higher moments length integrals ... NO +Higher moments velocity integrals ... NO +Kinetic energy integrals ... NO +GIAO right hand sides ... NO +GIAO dipole derivative integrals ... NO +SOC integrals ... NO +EPR diamagnetic integrals (GIAO) ... NO +EPR gauge integrals ... NO +Field gradient integrals ... NO ( 0 nuclei) +Spin-dipole/Fermi contact integrals ... NO ( 0 nuclei) +Contact density integrals ... NO ( 0 nuclei) +Nucleus-orbit integrals ... NO ( 0 nuclei) +Geometric perturbations ... NO ( 3 nuclei) + +Choice of electric origin ... Center of mass +Position of electric origin ... ( 0.3035, -2.7395, -0.0080) +Choice of magnetic origin ... GIAO +Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) + +Calculating integrals ... Electric Dipole (Length) done ( 0.0 sec) +Calculating integrals ... Angular Momentum (ElOri) done ( 0.0 sec) + +Property integrals calculated in 0.0 sec + +Maximum memory used throughout the entire PROPINT-calculation: 3.7 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + ORCA-CASSCF +------------------------------------------------------------------------------- + +Setting up the integral package ... done + + +========================================== +CASSCF UV, CD spectra and dipole moments +========================================== +Calculating Transition_Moments ... + +-------------- +CASSCF TIMINGS +-------------- + +Total time ... 0.1 sec +Sum of individual times ... 0.1 sec ( 95.1%) + +Calculation of AO operators +Calculation of MO transformed quantities +Configuration interaction steps + CI-setup phase ... 0.1 sec ( 95.1%) +Orbital improvement steps + +Maximum memory used throughout the entire CASSCF-calculation: 24.6 MB + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -75.921288611816 +------------------------- -------------------- + + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) +Two-electron gradient (SHARK) ... done ( 0.0 sec) + +WARNING: THERE ARE 3 CONSTRAINED CARTESIAN COORDINATES + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 O : -0.001071115 0.000179716 -0.000000001 + 2 H : 0.001063221 -0.000158417 0.000000001 + 3 H : 0.000007894 -0.000021299 0.000000000 + +Difference to translation invariance: + : -0.0000000000 0.0000000000 0.0000000000 + +Difference to rotation invariance: + : 0.0000000023 -0.0000000003 -0.0000000649 + +Norm of the Cartesian gradient ... 0.0015282786 +RMS gradient ... 0.0005094262 +MAX gradient ... 0.0010711148 + +------- +TIMINGS +------- + +Total SCF gradient time .... 0.023 sec + +Densities .... 0.002 sec ( 8.7%) +One electron gradient .... 0.004 sec ( 17.7%) +Two electron gradient .... 0.015 sec ( 66.3%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 11.5 MB +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (2022 redundants) done +Validating the new internal coordinates .... (2022 redundants) done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 3 +Number of internal coordinates .... 6 +Current Energy .... -75.921288612 Eh +Current gradient norm .... 0.001528279 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.300 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.999995099 +Lowest eigenvalues of augmented Hessian: + -0.000002851 0.045204485 0.354934533 999.431264652 1000.000000000 +Length of the computed step .... 0.003130873 +The final length of the internal step .... 0.003130873 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0012781734 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0006559303 RMS(Int)= 0.0012781628 +Imposing constraints: + Iter 0: RMS(Cart)= 0.0000003133 RMS(Int)= 0.0000005270 +CONVERGED +done +Storing new coordinates .... done +The predicted energy change is .... -0.000001425 +Previously predicted energy change .... -0.001396757 +Actually observed energy change .... -0.001500670 +Ratio of predicted to observed change .... 1.074396139 +New trust radius .... 0.450000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0015006698 0.0000050000 NO + RMS gradient 0.0004048520 0.0001000000 NO + MAX gradient 0.0009146374 0.0003000000 NO + RMS step 0.0012781734 0.0020000000 YES + MAX step 0.0026506430 0.0040000000 YES + ........................................................ + Max(Bonds) 0.0014 Max(Angles) 0.01 + Max(Dihed) 0.00 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(H 1,O 0) 0.9792 0.000958 -0.0014 0.9778 + 2. B(H 2,O 0) 3.7933 -0.000191 -0.0000 3.7933 C + 3. B(H 2,H 1) 4.3463 0.000173 -0.0009 4.3454 + 4. A(H 1,O 0,H 2) 118.48 -0.000179 0.00 118.48 + 5. A(O 0,H 1,H 2) 50.10 0.000059 0.01 50.11 + 6. A(O 0,H 2,H 1) 11.42 0.000120 -0.01 11.41 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 3.774 %) +Internal coordinates : 0.000 s ( 0.261 %) +B/P matrices and projection : 0.000 s ( 1.887 %) +Hessian update/contruction : 0.004 s (71.311 %) +Making the step : 0.000 s ( 0.743 %) +Converting the step to Cartesian: 0.000 s ( 0.522 %) +Storing new data : 0.000 s ( 9.376 %) +Checking convergence : 0.000 s ( 0.181 %) +Final printing : 0.001 s (11.905 %) +Total time : 0.005 s + +Time for energy+gradient : 14.419 s +Time for complete geometry iter : 15.738 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 3 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + O 0.179546 -1.641103 -0.004254 + H 1.146582 -1.785577 -0.004254 + H -1.116696 1.923885 -0.004254 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 O 8.0000 0 15.999 0.339292 -3.101235 -0.008039 + 1 H 1.0000 0 1.008 2.166726 -3.374252 -0.008039 + 2 H 1.0000 0 1.008 -2.110250 3.635615 -0.008039 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + H 1 0 0 0.977769172556 0.00000000 0.00000000 + H 1 2 0 3.793333308122 118.47853431 0.00000000 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + H 1 0 0 1.847715958321 0.00000000 0.00000000 + H 1 2 0 7.168361087033 118.47853431 0.00000000 + + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021, v3 2022-2024 +------------------------------------------------------------------------------ + + +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 3 +Number of basis functions ... 47 +Number of shells ... 25 +Maximum angular momentum ... 2 +Integral batch strategy ... SHARK/LIBINT Hybrid +RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) +Printlevel ... 1 +Contraction scheme used ... PARTIAL GENERAL contraction +Prescreening option ... SCHWARTZ + Thresh ... 2.500e-11 + Tcut ... 2.500e-12 + Tpresel ... 2.500e-12 +Coulomb Range Separation ... NOT USED +Exchange Range Separation ... NOT USED +Multipole approximations ... NOT USED +Finite Nucleus Model ... NOT USED +CABS basis ... NOT available +Auxiliary Coulomb fitting basis ... NOT available +Auxiliary J/K fitting basis ... NOT available +Auxiliary Correlation fitting basis ... NOT available +Auxiliary 'external' fitting basis ... NOT available + +Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 25 +Save PGC pre-screening integrals ... done ( 0.0 sec) Dimension = 25 +Calculate PGC overlap integrals ... done ( 0.0 sec) Dimension = 19 +Calculating pre-screening integrals (ORCA) ... done ( 0.1 sec) Dimension = 19 +Check shell pair data ... done ( 0.0 sec) +Shell pair information +Shell pair cut-off parameter TPreSel ... 2.5e-12 +Total number of shell pairs ... 325 +Shell pairs after pre-screening ... 317 +Total number of primitive shell pairs ... 505 +Primitive shell pairs kept ... 456 + la=0 lb=0: 135 shell pairs + la=1 lb=0: 105 shell pairs + la=1 lb=1: 28 shell pairs + la=2 lb=0: 32 shell pairs + la=2 lb=1: 14 shell pairs + la=2 lb=2: 3 shell pairs + +Calculating one electron integrals ... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 5.567463618298 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 3.353e-03 +Time for diagonalization ... 0.001 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.001 sec +Total time needed ... 0.005 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit +Diffuse basis detected: some atoms will have their outermost + angular grid increased by 1. + +Total number of grid points ... 13615 +Total number of batches ... 214 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4538 + +--------------------- +SHARK GRID GENERATION +--------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit +Diffuse basis detected: some atoms will have their outermost + angular grid increased by 1. +Steep s-basis detected: some atoms will have their radial + grid points doubled. + +Total number of grid points ... 20176 +Total number of batches ... 317 +Average number of points per batch ... 63 +Average number of grid points per atom ... 6725 +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 0.3 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 11.4 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +Occupation numbers will be reassigned to an Aufbau configuration + **** ENERGY FILE WAS UPDATED (ho-h_cas_aDZ_scanSA.en.tmp) **** +Finished Guess after 0.3 sec +Maximum memory used throughout the entire GUESS-calculation: 3.6 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + ORCA-CASSCF +------------------------------------------------------------------------------- + +Setting up the integral package ... Building the CAS space ... done (35 configurations for Mult=3) +Building the CAS space ... done (45 configurations for Mult=1) + +SYSTEM-SPECIFIC SETTINGS: +Number of active electrons ... 6 +Number of active orbitals ... 5 +Total number of electrons ... 10 +Total number of orbitals ... 41 + +Determined orbital ranges: + Internal 0 - 1 ( 2 orbitals) + Active 2 - 6 ( 5 orbitals) + External 7 - 40 ( 34 orbitals) +Number of rotation parameters ... 248 + +CI-STEP: +CI strategy ... General CI +Number of multiplicity blocks ... 2 +BLOCK 0 WEIGHT= 0.5000 + Multiplicity ... 3 + #(Configurations) ... 35 + #(CSFs) ... 45 + #(Roots) ... 1 + ROOT=0 WEIGHT= 0.500000 + +BLOCK 1 WEIGHT= 0.5000 + Multiplicity ... 1 + #(Configurations) ... 45 + #(CSFs) ... 50 + #(Roots) ... 2 + ROOT=0 WEIGHT= 0.250000 + ROOT=1 WEIGHT= 0.250000 + + PrintLevel ... 1 + N(GuessMat) ... 2048 + MaxDim(CI) ... 10 + MaxIter(CI) ... 64 + Energy Tolerance CI ... 2.50e-09 + Residual Tolerance CI ... 2.50e-09 + Shift(CI) ... 1.00e-04 + +INTEGRAL-TRANSFORMATION-STEP: + Algorithm ... EXACT + +ORBITAL-IMPROVEMENT-STEP: + Algorithm ... SuperCI(PT) + Default Parametrization ... CAYLEY + Act-Act rotations ... depends on algorithm used + + Note: SuperCI(PT) will ignore FreezeIE, FreezeAct and FreezeGrad. In general Default settings are encouraged. + In conjunction with ShiftUp, ShiftDn or GradScaling the performance of SuperCI(PT) is less optimal. + + MaxRot ... 2.00e-01 + Max. no of vectors (DIIS) ... 15 + DThresh (cut-off) metric ... 1.00e-06 + Switch step at gradient ... 3.00e-02 + Switch step at iteration ... 50 + Switch step to ... SuperCI(PT) + +SCF-SETTINGS: + Incremental ... on + RIJCOSX approximation ... off + RI-JK approximation ... off + AO integral handling ... DIRECT + Integral Neglect Thresh ... 2.50e-11 + Primitive cutoff TCut ... 2.50e-12 + Energy convergence tolerance ... 2.50e-08 + Orbital gradient convergence ... 2.50e-04 + Max. number of iterations ... 75 + + +FINAL ORBITALS: + Active Orbitals ... natural + Internal Orbitals ... canonical + External Orbitals ... canonical + +------------------ +CAS-SCF ITERATIONS +------------------ + + +MACRO-ITERATION 1: + --- Inactive Energy E0 = -64.76025596 Eh +CI-ITERATION 0: + -75.921779643 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.921757135 0.000000000000 ( 0.00) + -75.919816542 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + + <<<<<<<<<<<<<<<<<>>>>>>>>>>>>>>>>> + +BLOCK 0 MULT= 3 NROOTS= 1 +ROOT 0: E= -75.9217796425 Eh + 0.98701 [ 34]: 22110 + 0.01122 [ 3]: 02112 + +BLOCK 1 MULT= 1 NROOTS= 2 +ROOT 0: E= -75.9217571354 Eh + 0.98697 [ 43]: 22110 + 0.01122 [ 5]: 02112 +ROOT 1: E= -75.9198165424 Eh 0.053 eV 425.9 cm**-1 + 0.98514 [ 38]: 21210 + 0.01121 [ 2]: 01212 + + <<<<<<<<<<<<<<<<<>>>>>>>>>>>>>>>>> + + E(CAS)= -75.921283241 Eh DE= 0.000000e+00 + --- Energy gap subspaces: Ext-Act = -0.635 Act-Int = 0.368 + N(occ)= 1.97609 1.75000 1.24990 0.99974 0.02427 + ||g|| = 2.216324e-02 Max(G)= -2.098013e-02 Rot=6,0 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.001365566 Max(X)(2,1) = 0.000934545 + --- SFit(Active Orbitals) + +MACRO-ITERATION 2: + --- Inactive Energy E0 = -64.76122588 Eh +CI-ITERATION 0: + -75.921787247 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.921764725 0.000000000000 ( 0.00) + -75.919818411 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.921289407 Eh DE= -6.166671e-06 + --- Energy gap subspaces: Ext-Act = -0.635 Act-Int = 0.369 + N(occ)= 1.97607 1.74999 1.24990 0.99974 0.02429 + ||g|| = 2.083305e-03 Max(G)= -1.055354e-03 Rot=6,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.000583094 Max(X)(2,1) = -0.000444833 + --- SFit(Active Orbitals) + +MACRO-ITERATION 3: + --- Inactive Energy E0 = -64.76055485 Eh +CI-ITERATION 0: + -75.921787096 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.921764574 0.000000000000 ( 0.00) + -75.919819978 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.921289686 Eh DE= -2.788033e-07 + --- Energy gap subspaces: Ext-Act = -0.635 Act-Int = 0.368 + N(occ)= 1.97608 1.74999 1.24990 0.99974 0.02428 + ||g|| = 1.127578e-03 Max(G)= -7.585446e-04 Rot=6,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.000290758 Max(X)(2,1) = -0.000232430 + --- SFit(Active Orbitals) + +MACRO-ITERATION 4: + --- Inactive Energy E0 = -64.76014849 Eh +CI-ITERATION 0: + -75.921787126 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.921764602 0.000000000000 ( 0.00) + -75.919820371 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.921289806 Eh DE= -1.200662e-07 + --- Energy gap subspaces: Ext-Act = -0.635 Act-Int = 0.368 + N(occ)= 1.97608 1.74999 1.24990 0.99974 0.02428 + ||g|| = 6.155090e-04 Max(G)= -4.071686e-04 Rot=6,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.000253977 Max(X)(2,1) = -0.000216692 + --- SFit(Active Orbitals) + +MACRO-ITERATION 5: + --- Inactive Energy E0 = -64.75926964 Eh +CI-ITERATION 0: + -75.921787154 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.921764628 0.000000000000 ( 0.00) + -75.919820575 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.921289878 Eh DE= -7.172501e-08 + --- Energy gap subspaces: Ext-Act = -0.635 Act-Int = 0.368 + N(occ)= 1.97610 1.74999 1.24990 0.99974 0.02426 + ||g|| = 1.659772e-04 Max(G)= -9.448726e-05 Rot=6,0 + ---- THE CAS-SCF GRADIENT HAS CONVERGED ---- + --- FINALIZING ORBITALS --- + ---- DOING ONE FINAL ITERATION FOR PRINTING ---- + --- Canonicalize Internal Space + --- Canonicalize External Space + +MACRO-ITERATION 6: + --- Inactive Energy E0 = -64.75926964 Eh + --- All densities will be recomputed +CI-ITERATION 0: + -75.921787155 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.921764628 0.000000000000 ( 0.00) + -75.919820575 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.921289878 Eh DE= -4.042988e-11 + --- Energy gap subspaces: Ext-Act = -0.635 Act-Int = 0.368 + N(occ)= 1.97610 1.74999 1.24990 0.99974 0.02426 + ||g|| = 1.659772e-04 Max(G)= 9.448640e-05 Rot=6,0 +-------------- +CASSCF RESULTS +-------------- + +Final CASSCF energy : -75.921289878 Eh -2065.9233 eV + + +--------------------------------------------- +CAS-SCF STATES FOR BLOCK 0 MULT= 3 NROOTS= 1 +--------------------------------------------- + +ROOT 0: E= -75.9217871545 Eh + 0.98701 [ 34]: 22110 + 0.01122 [ 3]: 02112 + + +--------------------------------------------- +CAS-SCF STATES FOR BLOCK 1 MULT= 1 NROOTS= 2 +--------------------------------------------- + +ROOT 0: E= -75.9217646282 Eh + 0.98697 [ 43]: 22110 + 0.01121 [ 5]: 02112 +ROOT 1: E= -75.9198205748 Eh 0.053 eV 426.7 cm**-1 + 0.98515 [ 38]: 21210 + 0.01121 [ 2]: 01212 + + +----------------------------- +SA-CASSCF TRANSITION ENERGIES +------------------------------ + +LOWEST ROOT (ROOT 0 ,MULT 3) = -75.921787155 Eh -2065.937 eV + +STATE ROOT MULT DE/a.u. DE/eV DE/cm**-1 + 1: 0 1 0.000023 0.001 4.9 + 2: 1 1 0.001967 0.054 431.6 + + +-------------- +DENSITY MATRIX +-------------- + + 0 1 2 3 4 + 0 1.976096 0.000000 -0.000000 0.000000 -0.000000 + 1 0.000000 1.749995 -0.000000 -0.000000 -0.000000 + 2 -0.000000 -0.000000 1.249903 -0.000000 0.000000 + 3 0.000000 -0.000000 -0.000000 0.999742 0.000000 + 4 -0.000000 -0.000000 0.000000 0.000000 0.024264 +Trace of the electron density: 6.000000 +Extracting Spin-Density from 2-RDM (MULT=3) ... done +Extracting Spin-Density from 2-RDM (MULT=1) ... done + +------------------- +SPIN-DENSITY MATRIX +------------------- + + 0 1 2 3 4 + 0 0.000473 -0.000001 -0.000000 0.000053 -0.017307 + 1 -0.000001 0.000057 -0.000000 -0.005253 -0.000003 + 2 -0.000000 -0.000000 0.499009 0.000000 0.000000 + 3 0.000053 -0.005253 0.000000 0.499943 0.000018 + 4 -0.017307 -0.000003 0.000000 0.000018 0.000518 +Trace of the spin density: 1.000000 + +----------------- +ENERGY COMPONENTS +----------------- + +One electron energy : -115.491929980 Eh -3142.6952 eV +Two electron energy : 34.003176483 Eh 925.2735 eV +Nuclear repulsion energy : 5.567463618 Eh 151.4984 eV + ---------------- + -75.921289878 + +Kinetic energy : 75.858511943 Eh 2064.2151 eV +Potential energy : -151.779801821 Eh -4130.1384 eV +Virial ratio : -2.000827566 + ---------------- + -75.921289878 + +Core energy : -64.759269638 Eh -1762.1893 eV + + +---------------------------- +LOEWDIN REDUCED ACTIVE MOs +---------------------------- + + 0 1 2 3 4 5 + -20.63032 -1.16531 -0.79776 -0.46754 -0.32368 -0.18053 + 2.00000 2.00000 1.97610 1.74999 1.24990 0.99974 + -------- -------- -------- -------- -------- -------- + 0 O s 99.5 76.2 2.6 0.0 0.0 0.0 + 0 O pz 0.0 0.0 0.0 0.0 93.9 0.0 + 0 O px 0.0 9.2 62.2 2.0 0.0 0.0 + 0 O py 0.0 0.2 1.4 91.2 0.0 0.3 + 1 H s 0.1 4.7 29.8 0.0 0.0 0.1 + 1 H pz 0.0 0.0 0.0 0.0 6.1 0.0 + 1 H px 0.4 9.4 2.5 0.1 0.0 0.0 + 1 H py 0.0 0.2 0.1 6.5 0.0 0.0 + 2 H s 0.0 0.0 0.0 0.1 0.0 99.5 + + 6 7 8 9 10 11 + 0.68877 0.05351 0.09129 0.19372 0.19422 0.21327 + 0.02426 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 O s 7.1 0.4 0.0 1.0 0.0 2.8 + 0 O pz 0.0 0.0 0.0 0.0 92.8 0.0 + 0 O px 39.0 0.1 0.4 74.4 0.0 10.4 + 0 O py 0.9 0.5 0.3 15.1 0.0 60.5 + 0 O dx2y2 5.3 0.1 0.0 1.3 0.0 0.1 + 1 H s 34.8 93.9 3.1 1.5 0.0 0.6 + 1 H px 10.0 0.9 0.1 0.4 0.0 0.0 + 2 H s 0.0 3.7 94.5 0.2 0.0 0.3 + 2 H py 0.0 0.2 1.2 0.8 0.0 19.8 + + +------------------------------------------------------------- + Forming the transition density ... done in 0.0 sec +------------------------------------------------------------- +Memory for address arrays ... done +Make address arrays ... done +Memory for buffers ... done +Setting up spin-function prototypes ... (MAXOPEN=4) 2 4 6 done +Trivial cases - DOMO's ... done ( 0.0 MB) +Number of open shells ... 2 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Number of open shells ... 4 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Coupling container construction done +Memory for address arrays ... done +Make address arrays ... done +Memory for buffers ... done +Setting up spin-function prototypes ... (MAXOPEN=4) 0 2 4 6 done +Trivial cases - DOMO's ... done ( 0.0 MB) +Number of open shells ... 0 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Number of open shells ... 2 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Number of open shells ... 4 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Coupling container construction done + +-------------- +CASSCF TIMINGS +-------------- + +Total time ... 5.3 sec +Sum of individual times ... 5.0 sec ( 93.7%) + +Calculation of AO operators + F(Core) operator ... 0.0 sec ( 0.8%) + G(Act) operator ... 0.1 sec ( 1.1%) +Calculation of MO transformed quantities + J(MO) operators ... 1.8 sec ( 33.6%) + AO->MO one electron integrals ... 0.0 sec ( 0.0%) +Configuration interaction steps + CI-setup phase ... 0.2 sec ( 3.7%) + CI-solution phase ... 2.8 sec ( 53.6%) + Generation of densities ... 0.0 sec ( 0.2%) +Orbital improvement steps + Orbital gradient ... 0.0 sec ( 0.1%) + O(1) converger ... 0.0 sec ( 0.4%) +CPCM steps + Total CPCM time ... 0.0 sec ( 0.1%) +Properties ... 0.0 sec ( 0.1%) + SOC integral calculation ... 0.0 sec ( 0.0%) + SSC RMEs (incl. integrals) ... 0.0 sec ( 0.0%) + SOC RMEs ... 0.0 sec ( 0.0%) + +Maximum memory used throughout the entire CASSCF-calculation: 30.8 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +------------------------------------------------------------------------------ + ORCA PROPERTY INTEGRAL CALCULATIONS +------------------------------------------------------------------------------ + +GBWName ... ho-h_cas_aDZ_scanSA.gbw +Number of atoms ... 3 +Number of basis functions ... 47 +Max core memory ... 2000 MB + +Dipole integrals ... YES +Quadrupole integrals ... NO +Linear momentum integrals ... NO +Angular momentum integrals ... YES +Higher moments length integrals ... NO +Higher moments velocity integrals ... NO +Kinetic energy integrals ... NO +GIAO right hand sides ... NO +GIAO dipole derivative integrals ... NO +SOC integrals ... NO +EPR diamagnetic integrals (GIAO) ... NO +EPR gauge integrals ... NO +Field gradient integrals ... NO ( 0 nuclei) +Spin-dipole/Fermi contact integrals ... NO ( 0 nuclei) +Contact density integrals ... NO ( 0 nuclei) +Nucleus-orbit integrals ... NO ( 0 nuclei) +Geometric perturbations ... NO ( 3 nuclei) + +Choice of electric origin ... Center of mass +Position of electric origin ... ( 0.3045, -2.7396, -0.0080) +Choice of magnetic origin ... GIAO +Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) + +Calculating integrals ... Electric Dipole (Length) done ( 0.0 sec) +Calculating integrals ... Angular Momentum (ElOri) done ( 0.0 sec) + +Property integrals calculated in 0.0 sec + +Maximum memory used throughout the entire PROPINT-calculation: 3.7 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + ORCA-CASSCF +------------------------------------------------------------------------------- + +Setting up the integral package ... done + + +========================================== +CASSCF UV, CD spectra and dipole moments +========================================== +Calculating Transition_Moments ... + +-------------- +CASSCF TIMINGS +-------------- + +Total time ... 0.1 sec +Sum of individual times ... 0.1 sec ( 94.4%) + +Calculation of AO operators +Calculation of MO transformed quantities +Configuration interaction steps + CI-setup phase ... 0.1 sec ( 94.4%) +Orbital improvement steps + +Maximum memory used throughout the entire CASSCF-calculation: 24.6 MB + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -75.921289878013 +------------------------- -------------------- + + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) +Two-electron gradient (SHARK) ... done ( 0.0 sec) + +WARNING: THERE ARE 3 CONSTRAINED CARTESIAN COORDINATES + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 O : 0.000166846 -0.000005561 -0.000000001 + 2 H : -0.000174772 0.000026882 0.000000001 + 3 H : 0.000007926 -0.000021320 0.000000000 + +Difference to translation invariance: + : -0.0000000000 0.0000000000 0.0000000000 + +Difference to rotation invariance: + : 0.0000000022 -0.0000000003 0.0000002367 + +Norm of the Cartesian gradient ... 0.0002442418 +RMS gradient ... 0.0000814139 +MAX gradient ... 0.0001747725 + +------- +TIMINGS +------- + +Total SCF gradient time .... 0.037 sec + +Densities .... 0.010 sec ( 27.4%) +One electron gradient .... 0.005 sec ( 12.4%) +Two electron gradient .... 0.015 sec ( 41.7%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 11.5 MB +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (2022 redundants) done +Validating the new internal coordinates .... (2022 redundants) done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 3 +Number of internal coordinates .... 6 +Current Energy .... -75.921289878 Eh +Current gradient norm .... 0.000244242 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.450 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.999999899 +Lowest eigenvalues of augmented Hessian: + -0.000000066 0.045438076 0.411181813 993.426390861 999.895411199 +Length of the computed step .... 0.000448547 +The final length of the internal step .... 0.000448547 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0001831184 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0000934043 RMS(Int)= 0.0001831185 +Imposing constraints: + Iter 0: RMS(Cart)= 0.0000000172 RMS(Int)= 0.0000000290 +CONVERGED +done +Storing new coordinates .... done +The predicted energy change is .... -0.000000033 +Previously predicted energy change .... -0.000001425 +Actually observed energy change .... -0.000001266 +Ratio of predicted to observed change .... 0.888348820 +New trust radius .... 0.675000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0000012662 0.0000050000 YES + RMS gradient 0.0000664461 0.0001000000 YES + MAX gradient 0.0001501022 0.0003000000 YES + RMS step 0.0001831184 0.0020000000 YES + MAX step 0.0003744721 0.0040000000 YES + ........................................................ + Max(Bonds) 0.0002 Max(Angles) 0.00 + Max(Dihed) 0.00 Max(Improp) 0.00 + --------------------------------------------------------------------- + + ***********************HURRAY******************** + *** THE OPTIMIZATION HAS CONVERGED *** + ************************************************* + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + + --- Optimized Parameters --- + (Angstroem and degrees) + + Definition OldVal dE/dq Step FinalVal + ---------------------------------------------------------------------------- + 1. B(H 1,O 0) 0.9778 -0.000153 0.0002 0.9780 + 2. B(H 2,O 0) 3.7933 0.000013 -0.0000 3.7933 C + 3. B(H 2,H 1) 4.3454 -0.000036 0.0001 4.3455 + 4. A(H 1,O 0,H 2) 118.48 0.000035 0.00 118.48 + 5. A(O 0,H 1,H 2) 50.11 -0.000015 -0.00 50.11 + 6. A(O 0,H 2,H 1) 11.41 -0.000020 0.00 11.41 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 7.182 %) +Internal coordinates : 0.000 s ( 0.435 %) +B/P matrices and projection : 0.000 s ( 3.301 %) +Hessian update/contruction : 0.001 s (47.697 %) +Making the step : 0.000 s ( 1.668 %) +Converting the step to Cartesian: 0.000 s ( 0.979 %) +Storing new data : 0.000 s (16.721 %) +Checking convergence : 0.000 s ( 0.399 %) +Final printing : 0.001 s (21.509 %) +Total time : 0.003 s + ******************************************************* + *** FINAL ENERGY EVALUATION AT THE STATIONARY POINT *** + *** (AFTER 3 CYCLES) *** + ******************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + O 0.179458 -1.641095 -0.004254 + H 1.146688 -1.785618 -0.004254 + H -1.116715 1.923917 -0.004254 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 O 8.0000 0 15.999 0.339127 -3.101220 -0.008039 + 1 H 1.0000 0 1.008 2.166927 -3.374329 -0.008039 + 2 H 1.0000 0 1.008 -2.110285 3.635677 -0.008039 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + H 1 0 0 0.977967384086 0.00000000 0.00000000 + H 1 2 0 3.793333346204 118.47859007 0.00000000 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + H 1 0 0 1.848090523831 0.00000000 0.00000000 + H 1 2 0 7.168361158997 118.47859007 0.00000000 + +--------------------- +BASIS SET INFORMATION +--------------------- +There are 2 groups of distinct atoms + + Group 1 Type O : 18s5p2d contracted to 4s3p2d pattern {8811/311/11} + Group 2 Type H : 5s2p contracted to 3s2p pattern {311/11} + +Atom 0O basis set group => 1 +Atom 1H basis set group => 2 +Atom 2H basis set group => 2 + +------------------------- +BASIS SET IN INPUT FORMAT +------------------------- + + # Basis set for element : H + NewGTO H + S 3 + 1 13.0100000000 0.0334987264 + 2 1.9620000000 0.2348008012 + 3 0.4446000000 0.8136829579 + S 1 + 1 0.1220000000 1.0000000000 + S 1 + 1 0.0297400000 1.0000000000 + P 1 + 1 0.7270000000 1.0000000000 + P 1 + 1 0.1410000000 1.0000000000 + end; + + # Basis set for element : O + NewGTO O + S 8 + 1 11720.0000000000 0.0007096459 + 2 1759.0000000000 0.0054672723 + 3 400.8000000000 0.0278231186 + 4 113.7000000000 0.1047477397 + 5 37.0300000000 0.2829208464 + 6 13.2700000000 0.4484952387 + 7 5.0250000000 0.2708168852 + 8 1.0130000000 0.0154502916 + S 8 + 1 11720.0000000000 -0.0003144434 + 2 1759.0000000000 -0.0024821377 + 3 400.8000000000 -0.0123163554 + 4 113.7000000000 -0.0505389173 + 5 37.0300000000 -0.1393849033 + 6 13.2700000000 -0.3250774948 + 7 5.0250000000 -0.2298483076 + 8 1.0130000000 1.0953793468 + S 1 + 1 0.3023000000 1.0000000000 + S 1 + 1 0.0789600000 1.0000000000 + P 3 + 1 17.7000000000 0.0626791663 + 2 3.8540000000 0.3335365659 + 3 1.0460000000 0.7412396416 + P 1 + 1 0.2753000000 1.0000000000 + P 1 + 1 0.0685600000 1.0000000000 + D 1 + 1 1.1850000000 1.0000000000 + D 1 + 1 0.3320000000 1.0000000000 + end; + + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA STARTUP CALCULATIONS +------------------------------------------------------------------------------ +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021, v3 2022-2024 +------------------------------------------------------------------------------ + + +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 3 +Number of basis functions ... 47 +Number of shells ... 25 +Maximum angular momentum ... 2 +Integral batch strategy ... SHARK/LIBINT Hybrid +RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) +Printlevel ... 1 +Contraction scheme used ... PARTIAL GENERAL contraction +Prescreening option ... SCHWARTZ + Thresh ... 2.500e-11 + Tcut ... 2.500e-12 + Tpresel ... 2.500e-12 +Coulomb Range Separation ... NOT USED +Exchange Range Separation ... NOT USED +Multipole approximations ... NOT USED +Finite Nucleus Model ... NOT USED +CABS basis ... NOT available +Auxiliary Coulomb fitting basis ... NOT available +Auxiliary J/K fitting basis ... NOT available +Auxiliary Correlation fitting basis ... NOT available +Auxiliary 'external' fitting basis ... NOT available + +Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 25 +Save PGC pre-screening integrals ... done ( 0.0 sec) Dimension = 25 +Calculate PGC overlap integrals ... done ( 0.0 sec) Dimension = 19 +Calculating pre-screening integrals (ORCA) ... done ( 0.1 sec) Dimension = 19 +Check shell pair data ... done ( 0.0 sec) +Shell pair information +Shell pair cut-off parameter TPreSel ... 2.5e-12 +Total number of shell pairs ... 325 +Shell pairs after pre-screening ... 317 +Total number of primitive shell pairs ... 505 +Primitive shell pairs kept ... 456 + la=0 lb=0: 135 shell pairs + la=1 lb=0: 105 shell pairs + la=1 lb=1: 28 shell pairs + la=2 lb=0: 32 shell pairs + la=2 lb=1: 14 shell pairs + la=2 lb=2: 3 shell pairs + +Calculating one electron integrals ... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 5.566582498876 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 3.354e-03 +Time for diagonalization ... 0.000 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.001 sec +Total time needed ... 0.005 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit +Diffuse basis detected: some atoms will have their outermost + angular grid increased by 1. + +Total number of grid points ... 13615 +Total number of batches ... 214 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4538 + +--------------------- +SHARK GRID GENERATION +--------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit +Diffuse basis detected: some atoms will have their outermost + angular grid increased by 1. +Steep s-basis detected: some atoms will have their radial + grid points doubled. + +Total number of grid points ... 20176 +Total number of batches ... 317 +Average number of points per batch ... 63 +Average number of grid points per atom ... 6725 +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 0.3 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 11.4 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + ORCA GUESS + Start orbitals & Density for SCF / CASSCF +------------------------------------------------------------------------------- + +------------ +SCF SETTINGS +------------ +Hamiltonian: + Ab initio Hamiltonian Method .... Hartree-Fock(GTOs) + + +General Settings: + Integral files IntName .... ho-h_cas_aDZ_scanSA + Hartree-Fock type HFTyp .... CASSCF + Total Charge Charge .... 0 + Multiplicity Mult .... 1 + Number of Electrons NEL .... 10 + Basis Dimension Dim .... 41 + Nuclear Repulsion ENuc .... 5.5665824989 Eh + +--------------------- +INITIAL GUESS: MOREAD +--------------------- +Guess MOs are being read from file: ho-h_cas_aDZ_scanSA.gbw +Input Geometry matches current geometry (good) +Input basis set matches current basis set (good) +Occupation numbers will be reassigned to an Aufbau configuration +MOs were renormalized +Gram-Schmidt orthogonalization of all MOs with pivot on actives + ------------------ + INITIAL GUESS DONE ( 0.0 sec) + ------------------ + **** ENERGY FILE WAS UPDATED (ho-h_cas_aDZ_scanSA.en.tmp) **** +Finished Guess after 0.3 sec +Maximum memory used throughout the entire GUESS-calculation: 3.6 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + ORCA-CASSCF +------------------------------------------------------------------------------- + +Setting up the integral package ... Building the CAS space ... done (35 configurations for Mult=3) +Building the CAS space ... done (45 configurations for Mult=1) + +SYSTEM-SPECIFIC SETTINGS: +Number of active electrons ... 6 +Number of active orbitals ... 5 +Total number of electrons ... 10 +Total number of orbitals ... 41 + +Determined orbital ranges: + Internal 0 - 1 ( 2 orbitals) + Active 2 - 6 ( 5 orbitals) + External 7 - 40 ( 34 orbitals) +Number of rotation parameters ... 248 + +CI-STEP: +CI strategy ... General CI +Number of multiplicity blocks ... 2 +BLOCK 0 WEIGHT= 0.5000 + Multiplicity ... 3 + #(Configurations) ... 35 + #(CSFs) ... 45 + #(Roots) ... 1 + ROOT=0 WEIGHT= 0.500000 + +BLOCK 1 WEIGHT= 0.5000 + Multiplicity ... 1 + #(Configurations) ... 45 + #(CSFs) ... 50 + #(Roots) ... 2 + ROOT=0 WEIGHT= 0.250000 + ROOT=1 WEIGHT= 0.250000 + + PrintLevel ... 1 + N(GuessMat) ... 2048 + MaxDim(CI) ... 10 + MaxIter(CI) ... 64 + Energy Tolerance CI ... 2.50e-09 + Residual Tolerance CI ... 2.50e-09 + Shift(CI) ... 1.00e-04 + +INTEGRAL-TRANSFORMATION-STEP: + Algorithm ... EXACT + +ORBITAL-IMPROVEMENT-STEP: + Algorithm ... SuperCI(PT) + Default Parametrization ... CAYLEY + Act-Act rotations ... depends on algorithm used + + Note: SuperCI(PT) will ignore FreezeIE, FreezeAct and FreezeGrad. In general Default settings are encouraged. + In conjunction with ShiftUp, ShiftDn or GradScaling the performance of SuperCI(PT) is less optimal. + + MaxRot ... 2.00e-01 + Max. no of vectors (DIIS) ... 15 + DThresh (cut-off) metric ... 1.00e-06 + Switch step at gradient ... 3.00e-02 + Switch step at iteration ... 50 + Switch step to ... SuperCI(PT) + +SCF-SETTINGS: + Incremental ... on + RIJCOSX approximation ... off + RI-JK approximation ... off + AO integral handling ... DIRECT + Integral Neglect Thresh ... 2.50e-11 + Primitive cutoff TCut ... 2.50e-12 + Energy convergence tolerance ... 2.50e-08 + Orbital gradient convergence ... 2.50e-04 + Max. number of iterations ... 75 + + +FINAL ORBITALS: + Active Orbitals ... natural + Internal Orbitals ... canonical + External Orbitals ... canonical + +------------------ +CAS-SCF ITERATIONS +------------------ + + +MACRO-ITERATION 1: + --- Inactive Energy E0 = -64.75978758 Eh +CI-ITERATION 0: + -75.921787201 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.921764671 0.000000000000 ( 0.00) + -75.919820063 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + + <<<<<<<<<<<<<<<<<>>>>>>>>>>>>>>>>> + +BLOCK 0 MULT= 3 NROOTS= 1 +ROOT 0: E= -75.9217872010 Eh + 0.98700 [ 34]: 22110 + 0.01122 [ 3]: 02112 + +BLOCK 1 MULT= 1 NROOTS= 2 +ROOT 0: E= -75.9217646711 Eh + 0.98696 [ 43]: 22110 + 0.01122 [ 5]: 02112 +ROOT 1: E= -75.9198200631 Eh 0.053 eV 426.8 cm**-1 + 0.98514 [ 38]: 21210 + 0.01122 [ 2]: 01212 + + <<<<<<<<<<<<<<<<<>>>>>>>>>>>>>>>>> + + E(CAS)= -75.921289784 Eh DE= 0.000000e+00 + --- Energy gap subspaces: Ext-Act = -0.635 Act-Int = 0.368 + N(occ)= 1.97608 1.74999 1.24990 0.99974 0.02428 + ||g|| = 3.034307e-03 Max(G)= -2.866426e-03 Rot=6,0 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.000286412 Max(X)(2,1) = -0.000241771 + --- SFit(Active Orbitals) + +MACRO-ITERATION 2: + --- Inactive Energy E0 = -64.75947996 Eh +CI-ITERATION 0: + -75.921787081 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.921764553 0.000000000000 ( 0.00) + -75.919820887 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.921289901 Eh DE= -1.168378e-07 + --- Energy gap subspaces: Ext-Act = -0.635 Act-Int = 0.367 + N(occ)= 1.97608 1.74999 1.24990 0.99974 0.02428 + ||g|| = 2.510731e-04 Max(G)= -1.035176e-04 Rot=6,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.000100001 Max(X)(28,6) = -0.000045350 + --- SFit(Active Orbitals) + +MACRO-ITERATION 3: + --- Inactive Energy E0 = -64.75950786 Eh +CI-ITERATION 0: + -75.921787178 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.921764650 0.000000000000 ( 0.00) + -75.919820617 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.921289906 Eh DE= -4.758292e-09 + --- Energy gap subspaces: Ext-Act = -0.635 Act-Int = 0.367 + N(occ)= 1.97608 1.74999 1.24990 0.99974 0.02428 + ||g|| = 9.770025e-05 Max(G)= -6.876379e-05 Rot=6,1 + ---- THE CAS-SCF ENERGY HAS CONVERGED ---- + ---- THE CAS-SCF GRADIENT HAS CONVERGED ---- + --- FINALIZING ORBITALS --- + ---- DOING ONE FINAL ITERATION FOR PRINTING ---- + --- Canonicalize Internal Space + --- Canonicalize External Space + +MACRO-ITERATION 4: + --- Inactive Energy E0 = -64.75950786 Eh + --- All densities will be recomputed +CI-ITERATION 0: + -75.921787178 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.921764650 0.000000000000 ( 0.00) + -75.919820617 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.921289906 Eh DE= 7.105427e-14 + --- Energy gap subspaces: Ext-Act = -0.635 Act-Int = 0.367 + N(occ)= 1.97608 1.74999 1.24990 0.99974 0.02428 + ||g|| = 9.770025e-05 Max(G)= 6.876380e-05 Rot=6,1 +-------------- +CASSCF RESULTS +-------------- + +Final CASSCF energy : -75.921289906 Eh -2065.9233 eV + +---------------- +ORBITAL ENERGIES +---------------- + + NO OCC E(Eh) E(eV) + 0 2.0000 -20.630348 -561.3803 + 1 2.0000 -1.165207 -31.7069 + 2 1.9761 -0.797756 -21.7080 + 3 1.7500 -0.467533 -12.7222 + 4 1.2499 -0.323670 -8.8075 + 5 0.9997 -0.180532 -4.9125 + 6 0.0243 0.688522 18.7356 + 7 0.0000 0.053512 1.4561 + 8 0.0000 0.091292 2.4842 + 9 0.0000 0.193720 5.2714 + 10 0.0000 0.194223 5.2851 + 11 0.0000 0.213270 5.8034 + 12 0.0000 0.264183 7.1888 + 13 0.0000 0.314839 8.5672 + 14 0.0000 0.319311 8.6889 + 15 0.0000 0.368554 10.0289 + 16 0.0000 0.397776 10.8240 + 17 0.0000 0.443731 12.0745 + 18 0.0000 0.471974 12.8431 + 19 0.0000 0.757056 20.6005 + 20 0.0000 0.799780 21.7631 + 21 0.0000 0.975226 26.5373 + 22 0.0000 0.982228 26.7278 + 23 0.0000 1.111737 30.2519 + 24 0.0000 1.127889 30.6914 + 25 0.0000 1.246170 33.9100 + 26 0.0000 1.398484 38.0547 + 27 0.0000 1.401545 38.1380 + 28 0.0000 1.672561 45.5127 + 29 0.0000 1.806347 49.1532 + 30 0.0000 1.807996 49.1981 + 31 0.0000 1.852180 50.4004 + 32 0.0000 2.019527 54.9541 + 33 0.0000 2.036429 55.4140 + 34 0.0000 2.423485 65.9464 + 35 0.0000 2.769337 75.3575 + 36 0.0000 3.532891 96.1349 + 37 0.0000 3.536460 96.2320 + 38 0.0000 3.643399 99.1419 + 39 0.0000 3.660590 99.6097 + 40 0.0000 4.076397 110.9244 + + +--------------------------------------------- +CAS-SCF STATES FOR BLOCK 0 MULT= 3 NROOTS= 1 +--------------------------------------------- + +ROOT 0: E= -75.9217871777 Eh + 0.98700 [ 34]: 22110 + 0.01122 [ 3]: 02112 + + +--------------------------------------------- +CAS-SCF STATES FOR BLOCK 1 MULT= 1 NROOTS= 2 +--------------------------------------------- + +ROOT 0: E= -75.9217646498 Eh + 0.98696 [ 43]: 22110 + 0.01122 [ 5]: 02112 +ROOT 1: E= -75.9198206174 Eh 0.053 eV 426.7 cm**-1 + 0.98514 [ 38]: 21210 + 0.01121 [ 2]: 01212 + + +----------------------------- +SA-CASSCF TRANSITION ENERGIES +------------------------------ + +LOWEST ROOT (ROOT 0 ,MULT 3) = -75.921787178 Eh -2065.937 eV + +STATE ROOT MULT DE/a.u. DE/eV DE/cm**-1 + 1: 0 1 0.000023 0.001 4.9 + 2: 1 1 0.001967 0.054 431.6 + + +-------------- +DENSITY MATRIX +-------------- + + 0 1 2 3 4 + 0 1.976081 -0.000000 -0.000000 -0.000000 0.000000 + 1 -0.000000 1.749995 -0.000000 -0.000000 -0.000000 + 2 -0.000000 -0.000000 1.249903 -0.000000 0.000000 + 3 -0.000000 -0.000000 -0.000000 0.999742 0.000000 + 4 0.000000 -0.000000 0.000000 0.000000 0.024279 +Trace of the electron density: 6.000000 +Extracting Spin-Density from 2-RDM (MULT=3) ... done +Extracting Spin-Density from 2-RDM (MULT=1) ... done + +------------------- +SPIN-DENSITY MATRIX +------------------- + + 0 1 2 3 4 + 0 0.000473 0.000001 0.000000 -0.000053 0.017316 + 1 0.000001 0.000057 -0.000000 -0.005253 -0.000003 + 2 0.000000 -0.000000 0.499008 0.000000 0.000000 + 3 -0.000053 -0.005253 0.000000 0.499943 0.000018 + 4 0.017316 -0.000003 0.000000 0.000018 0.000519 +Trace of the spin density: 1.000000 + +----------------- +ENERGY COMPONENTS +----------------- + +One electron energy : -115.490323105 Eh -3142.6515 eV +Two electron energy : 34.002450700 Eh 925.2537 eV +Nuclear repulsion energy : 5.566582499 Eh 151.4744 eV + ---------------- + -75.921289906 + +Kinetic energy : 75.858055874 Eh 2064.2026 eV +Potential energy : -151.779345779 Eh -4130.1260 eV +Virial ratio : -2.000833584 + ---------------- + -75.921289906 + +Core energy : -64.759507859 Eh -1762.1958 eV + + +---------------------------- +LOEWDIN ORBITAL-COMPOSITIONS +---------------------------- + + 0 1 2 3 4 5 + -20.63035 -1.16521 -0.79776 -0.46753 -0.32367 -0.18053 + 2.00000 2.00000 1.97608 1.74999 1.24990 0.99974 + -------- -------- -------- -------- -------- -------- + 0 O s 99.5 76.2 2.6 0.0 0.0 0.0 + 0 O pz 0.0 0.0 0.0 0.0 93.9 0.0 + 0 O px 0.0 9.2 62.2 2.0 0.0 0.0 + 0 O py 0.0 0.2 1.4 91.2 0.0 0.3 + 0 O dz2 0.0 0.0 0.4 0.0 0.0 0.0 + 0 O dx2y2 0.0 0.0 1.0 0.0 0.0 0.0 + 1 H s 0.1 4.7 29.8 0.0 0.0 0.1 + 1 H pz 0.0 0.0 0.0 0.0 6.1 0.0 + 1 H px 0.4 9.4 2.5 0.1 0.0 0.0 + 1 H py 0.0 0.2 0.1 6.5 0.0 0.0 + 2 H s 0.0 0.0 0.0 0.1 0.0 99.5 + + 6 7 8 9 10 11 + 0.68852 0.05351 0.09129 0.19372 0.19422 0.21327 + 0.02428 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 O s 7.1 0.4 0.0 1.0 0.0 2.8 + 0 O pz 0.0 0.0 0.0 0.0 92.8 0.0 + 0 O px 39.0 0.1 0.4 74.4 0.0 10.4 + 0 O py 0.9 0.5 0.3 15.1 0.0 60.5 + 0 O dz2 2.1 0.1 0.0 0.4 0.0 0.1 + 0 O dxz 0.0 0.0 0.0 0.0 0.2 0.0 + 0 O dx2y2 5.3 0.1 0.0 1.3 0.0 0.1 + 0 O dxy 0.5 0.0 0.0 0.0 0.0 0.2 + 1 H s 34.8 93.9 3.1 1.5 0.0 0.6 + 1 H pz 0.0 0.0 0.0 0.0 3.2 0.0 + 1 H px 10.0 0.9 0.1 0.4 0.0 0.0 + 1 H py 0.2 0.0 0.1 0.8 0.0 3.5 + 2 H s 0.0 3.7 94.5 0.2 0.0 0.3 + 2 H pz 0.0 0.0 0.0 0.0 3.8 0.0 + 2 H px 0.0 0.1 0.2 4.2 0.0 1.7 + 2 H py 0.0 0.2 1.2 0.8 0.0 19.8 + + 12 13 14 15 16 17 + 0.26418 0.31484 0.31931 0.36855 0.39778 0.44373 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 O s 78.3 0.0 1.5 7.0 0.0 2.9 + 0 O pz 0.0 2.7 0.0 0.0 7.4 0.0 + 0 O px 2.8 0.0 5.2 1.4 0.0 1.9 + 0 O py 4.9 0.0 0.1 3.8 0.0 15.2 + 0 O dz2 0.6 0.0 0.2 0.2 0.0 0.2 + 0 O dxz 0.0 0.1 0.0 0.0 8.5 0.0 + 0 O dyz 0.0 0.0 0.0 0.0 0.2 0.0 + 0 O dx2y2 2.3 0.0 0.4 0.4 0.0 0.0 + 0 O dxy 0.2 0.0 0.0 3.1 0.0 5.9 + 1 H s 1.7 0.0 0.4 0.6 0.0 1.1 + 1 H pz 0.0 3.8 0.0 0.0 81.1 0.0 + 1 H px 1.8 0.0 0.5 1.3 0.0 1.5 + 1 H py 0.5 0.0 0.3 38.9 0.0 42.5 + 2 H s 0.2 0.0 0.0 1.0 0.0 1.3 + 2 H pz 0.0 93.3 0.0 0.0 2.9 0.0 + 2 H px 4.7 0.0 78.8 6.7 0.0 1.6 + 2 H py 2.0 0.0 12.6 35.6 0.0 25.8 + + 18 19 20 21 22 23 + 0.47197 0.75706 0.79978 0.97523 0.98223 1.11174 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 O s 5.7 3.8 3.0 0.0 0.0 0.0 + 0 O pz 0.0 0.0 0.0 0.0 0.0 5.0 + 0 O px 3.3 1.5 1.8 0.0 0.1 0.0 + 0 O py 1.2 0.1 0.3 0.0 0.1 0.0 + 0 O dz2 0.2 4.0 0.1 0.0 75.4 0.0 + 0 O dxz 0.0 0.0 0.0 2.1 0.0 79.6 + 0 O dyz 0.0 0.0 0.0 97.9 0.0 1.7 + 0 O dx2y2 0.3 5.0 5.6 0.0 21.7 0.0 + 0 O dxy 0.3 0.2 1.2 0.0 0.7 0.0 + 1 H s 4.4 51.4 22.9 0.0 0.0 0.0 + 1 H pz 0.0 0.0 0.0 0.0 0.0 13.7 + 1 H px 80.5 0.9 0.4 0.0 0.0 0.0 + 1 H py 0.1 0.1 0.3 0.0 0.0 0.0 + 2 H s 0.2 32.9 64.2 0.0 1.2 0.0 + 2 H px 1.9 0.1 0.1 0.0 0.1 0.0 + 2 H py 1.9 0.0 0.0 0.0 0.5 0.0 + + 24 25 26 27 28 29 + 1.12789 1.24617 1.39848 1.40154 1.67256 1.80635 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 O s 0.1 3.3 0.0 0.0 28.3 0.0 + 0 O pz 0.0 0.0 94.8 0.0 0.0 0.0 + 0 O px 1.0 30.5 0.0 1.7 31.7 0.0 + 0 O py 4.2 0.7 0.0 93.3 1.0 0.0 + 0 O dz2 0.6 10.0 0.0 0.0 4.4 0.0 + 0 O dxz 0.0 0.0 2.1 0.0 0.0 0.0 + 0 O dx2y2 9.0 30.9 0.0 0.4 12.9 0.0 + 0 O dxy 70.9 7.6 0.0 1.2 1.0 0.0 + 1 H s 0.1 12.6 0.0 0.0 15.2 0.0 + 1 H pz 0.0 0.0 3.1 0.0 0.0 0.1 + 1 H px 0.5 3.0 0.0 0.1 4.2 0.0 + 1 H py 13.4 0.6 0.0 3.1 0.1 0.0 + 2 H s 0.1 0.3 0.0 0.0 0.0 0.0 + 2 H pz 0.0 0.0 0.0 0.0 0.0 99.8 + 2 H py 0.0 0.4 0.0 0.0 1.2 0.0 + + 30 31 32 33 34 35 + 1.80800 1.85218 2.01953 2.03643 2.42348 2.76934 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 O s 0.0 0.5 0.0 0.0 24.8 41.4 + 0 O pz 0.0 0.0 3.3 0.0 0.0 0.0 + 0 O px 0.1 0.7 0.0 0.0 5.5 9.3 + 0 O py 0.0 0.3 0.0 3.7 0.1 0.2 + 0 O dz2 0.0 0.2 0.0 0.0 0.6 7.7 + 0 O dxz 0.0 0.0 9.8 0.0 0.0 0.0 + 0 O dyz 0.0 0.0 0.2 0.0 0.0 0.0 + 0 O dx2y2 0.0 0.0 0.0 0.9 1.6 20.5 + 0 O dxy 0.0 0.2 0.0 8.9 0.2 1.9 + 1 H s 0.1 0.2 0.0 0.0 0.3 12.9 + 1 H pz 0.0 0.0 86.7 0.0 0.0 0.0 + 1 H px 0.0 0.2 0.0 1.6 65.4 6.0 + 1 H py 0.1 1.9 0.0 82.7 1.4 0.1 + 2 H px 86.0 13.6 0.0 0.1 0.0 0.0 + 2 H py 13.6 82.2 0.0 2.1 0.0 0.0 + + 36 37 38 39 40 + 3.53289 3.53646 3.64340 3.66059 4.07640 + 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- + 0 O s 0.0 0.0 0.0 0.0 9.4 + 0 O pz 0.0 0.0 0.2 0.0 0.0 + 0 O px 0.0 0.0 0.0 0.0 3.7 + 0 O py 0.0 0.0 0.0 0.2 0.1 + 0 O dz2 0.0 75.8 0.0 0.1 16.7 + 0 O dxz 2.1 0.0 95.5 0.0 0.0 + 0 O dyz 97.9 0.0 2.0 0.0 0.0 + 0 O dx2y2 0.0 22.9 0.0 7.9 49.3 + 0 O dxy 0.0 1.2 0.0 89.4 5.1 + 1 H s 0.0 0.0 0.0 0.0 7.3 + 1 H pz 0.0 0.0 2.2 0.0 0.0 + 1 H px 0.0 0.0 0.0 0.0 8.2 + 1 H py 0.0 0.0 0.0 2.3 0.2 + +---------------------------- +LOEWDIN REDUCED ACTIVE MOs +---------------------------- + + 0 1 2 3 4 5 + -20.63035 -1.16521 -0.79776 -0.46753 -0.32367 -0.18053 + 2.00000 2.00000 1.97608 1.74999 1.24990 0.99974 + -------- -------- -------- -------- -------- -------- + 0 O s 99.5 76.2 2.6 0.0 0.0 0.0 + 0 O pz 0.0 0.0 0.0 0.0 93.9 0.0 + 0 O px 0.0 9.2 62.2 2.0 0.0 0.0 + 0 O py 0.0 0.2 1.4 91.2 0.0 0.3 + 1 H s 0.1 4.7 29.8 0.0 0.0 0.1 + 1 H pz 0.0 0.0 0.0 0.0 6.1 0.0 + 1 H px 0.4 9.4 2.5 0.1 0.0 0.0 + 1 H py 0.0 0.2 0.1 6.5 0.0 0.0 + 2 H s 0.0 0.0 0.0 0.1 0.0 99.5 + + 6 7 8 9 10 11 + 0.68852 0.05351 0.09129 0.19372 0.19422 0.21327 + 0.02428 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 O s 7.1 0.4 0.0 1.0 0.0 2.8 + 0 O pz 0.0 0.0 0.0 0.0 92.8 0.0 + 0 O px 39.0 0.1 0.4 74.4 0.0 10.4 + 0 O py 0.9 0.5 0.3 15.1 0.0 60.5 + 0 O dx2y2 5.3 0.1 0.0 1.3 0.0 0.1 + 1 H s 34.8 93.9 3.1 1.5 0.0 0.6 + 1 H px 10.0 0.9 0.1 0.4 0.0 0.0 + 2 H s 0.0 3.7 94.5 0.2 0.0 0.3 + 2 H py 0.0 0.2 1.2 0.8 0.0 19.8 + +------------------------------------------------------------------------------ + ORCA POPULATION ANALYSIS +------------------------------------------------------------------------------ +Input electron density ... ho-h_cas_aDZ_scanSA.scfp +Input spin density ... ho-h_cas_aDZ_scanSA.scfr +BaseName (.gbw .S,...) ... ho-h_cas_aDZ_scanSA + + ******************************** + * MULLIKEN POPULATION ANALYSIS * + ******************************** + +------------------------------------------ +MULLIKEN ATOMIC CHARGES AND SPIN DENSITIES +------------------------------------------ + 0 O : -0.190226 0.514738 + 1 H : 0.190553 -0.014984 + 2 H : -0.000327 0.500246 +Sum of atomic charges : -0.0000000 +Sum of atomic spin densities: 1.0000000 + +--------------------------------------------------- +MULLIKEN REDUCED ORBITAL CHARGES AND SPIN DENSITIES +--------------------------------------------------- +CHARGE + 0 O s : 3.905640 s : 3.905640 + pz : 1.236551 p : 4.282853 + px : 1.331196 + py : 1.715106 + dz2 : -0.000287 d : 0.001733 + dxz : 0.001287 + dyz : 0.000028 + dx2y2 : -0.000832 + dxy : 0.001538 + 1 H s : 0.736969 s : 0.736969 + pz : 0.012040 p : 0.072478 + px : 0.035852 + py : 0.024586 + 2 H s : 1.000310 s : 1.000310 + pz : -0.000003 p : 0.000017 + px : -0.000004 + py : 0.000024 + +SPIN + 0 O s : 0.003547 s : 0.003547 + pz : 0.493678 p : 0.510515 + px : 0.016652 + py : 0.000185 + dz2 : 0.000029 d : 0.000676 + dxz : 0.000514 + dyz : 0.000011 + dx2y2 : 0.000111 + dxy : 0.000012 + 1 H s : -0.019995 s : -0.019995 + pz : 0.004807 p : 0.005011 + px : 0.000189 + py : 0.000015 + 2 H s : 0.500234 s : 0.500234 + pz : -0.000001 p : 0.000012 + px : -0.000000 + py : 0.000013 + + + ******************************* + * LOEWDIN POPULATION ANALYSIS * + ******************************* + +----------------------------------------- +LOEWDIN ATOMIC CHARGES AND SPIN DENSITIES +----------------------------------------- + 0 O : 0.135091 0.480631 + 1 H : -0.138042 0.021577 + 2 H : 0.002951 0.497792 + +-------------------------------------------------- +LOEWDIN REDUCED ORBITAL CHARGES AND SPIN DENSITIES +-------------------------------------------------- +CHARGE + 0 O s : 3.568874 s : 3.568874 + pz : 1.173595 p : 4.265150 + px : 1.459895 + py : 1.631660 + dz2 : 0.007651 d : 0.030885 + dxz : 0.000289 + dyz : 0.000006 + dx2y2 : 0.020652 + dxy : 0.002286 + 1 H s : 0.692077 s : 0.692077 + pz : 0.076011 p : 0.445965 + px : 0.250853 + py : 0.119101 + 2 H s : 0.996677 s : 0.996677 + pz : 0.000001 p : 0.000371 + px : 0.000049 + py : 0.000321 + +SPIN + 0 O s : 0.000801 s : 0.000801 + pz : 0.468543 p : 0.480801 + px : 0.010503 + py : 0.001755 + dz2 : -0.000281 d : -0.000971 + dxz : 0.000115 + dyz : 0.000003 + dx2y2 : -0.000739 + dxy : -0.000069 + 1 H s : -0.010407 s : -0.010407 + pz : 0.030347 p : 0.031983 + px : 0.001567 + py : 0.000070 + 2 H s : 0.497762 s : 0.497762 + pz : 0.000000 p : 0.000030 + px : 0.000000 + py : 0.000030 + + + ***************************** + * MAYER POPULATION ANALYSIS * + ***************************** + + NA - Mulliken gross atomic population + ZA - Total nuclear charge + QA - Mulliken gross atomic charge + VA - Mayer's total valence + BVA - Mayer's bonded valence + FA - Mayer's free valence + + ATOM NA ZA QA VA BVA FA + 0 O 8.1902 8.0000 -0.1902 2.2975 0.8937 1.4038 + 1 H 0.8094 1.0000 0.1906 0.9565 0.8948 0.0618 + 2 H 1.0003 1.0000 -0.0003 0.9998 -0.0007 1.0004 + + Mayer bond orders larger than 0.100000 +B( 0-O , 1-H ) : 0.8946 + +------------------ +MOLECULAR ORBITALS +------------------ + 0 1 2 3 4 5 + -20.63035 -1.16521 -0.79776 -0.46753 -0.32367 -0.18053 + 2.00000 2.00000 1.97608 1.74999 1.24990 0.99974 + -------- -------- -------- -------- -------- -------- + 0O 1s 1.001288 -0.000671 -0.002315 0.000027 -0.000000 0.000078 + 0O 2s 0.001362 0.486244 -0.097720 0.000014 0.000000 0.002938 + 0O 3s -0.006799 0.542050 0.042241 -0.000411 0.000000 0.005562 + 0O 4s -0.003245 0.068495 0.034363 -0.002255 0.000000 0.006729 + 0O 1pz -0.000000 0.000000 0.000000 -0.000065 -0.668830 0.000001 + 0O 1px -0.000071 -0.180073 -0.500236 0.096735 -0.000010 -0.000502 + 0O 1py 0.000013 0.026851 0.074684 0.647571 -0.000066 0.017447 + 0O 2pz 0.000000 0.000000 0.000000 -0.000045 -0.447229 0.000001 + 0O 2px -0.002639 -0.129619 -0.222659 0.066546 -0.000007 0.001304 + 0O 2py 0.000387 0.019373 0.033127 0.446105 -0.000044 0.011347 + 0O 3pz 0.000000 0.000000 0.000000 -0.000006 -0.045650 0.000000 + 0O 3px -0.001144 -0.000035 -0.026719 0.007338 -0.000001 0.000248 + 0O 3py 0.000223 -0.000168 0.005138 0.058866 -0.000005 0.004045 + 0O 1dz2 -0.000182 0.000759 0.011812 -0.000003 0.000000 0.000152 + 0O 1dxz -0.000000 -0.000000 0.000000 -0.000001 -0.012369 0.000000 + 0O 1dyz -0.000000 -0.000000 0.000000 0.000000 0.001845 0.000000 + 0O 1dx2y2 0.000053 -0.001485 -0.019364 0.003490 -0.000000 0.000195 + 0O 1dxy -0.000018 0.000457 0.005890 0.011398 -0.000001 0.000359 + 0O 2dz2 0.000157 0.005190 -0.008846 0.000010 -0.000000 -0.000015 + 0O 2dxz -0.000000 -0.000000 0.000000 -0.000002 -0.017929 0.000000 + 0O 2dyz -0.000000 -0.000000 0.000000 0.000000 0.002658 -0.000000 + 0O 2dx2y2 -0.000279 -0.011659 0.015313 0.004736 -0.000001 0.000165 + 0O 2dxy 0.000092 0.003527 -0.004574 0.015812 -0.000002 0.000614 + 1H 1s -0.000623 0.017491 -0.460572 -0.000004 -0.000000 -0.001968 + 1H 2s 0.005711 -0.075927 -0.065423 0.001930 -0.000000 -0.006126 + 1H 3s 0.000461 -0.004746 -0.002592 0.001748 -0.000000 -0.000856 + 1H 1pz 0.000000 0.000000 0.000000 -0.000002 -0.021085 0.000000 + 1H 1px 0.000572 -0.017705 0.056214 0.003580 -0.000000 0.000320 + 1H 1py -0.000082 0.002635 -0.008366 0.024034 -0.000002 0.000798 + 1H 2pz -0.000000 -0.000000 0.000000 -0.000001 -0.005375 0.000000 + 1H 2px -0.002527 0.008664 -0.015405 0.001207 -0.000000 0.001904 + 1H 2py 0.000351 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-0.000004 -1.018146 -0.000003 0.041317 -0.621277 + 0O 1dxz -0.168880 0.000000 1.185941 0.000073 0.000000 + 0O 1dyz -1.153279 0.000004 -0.173754 -0.000011 0.000002 + 0O 1dx2y2 -0.000000 -0.553692 0.000021 -0.343649 1.061304 + 0O 1dxy 0.000000 0.128376 0.000071 -1.149113 -0.340448 + 0O 2dz2 0.000001 0.495986 0.000001 -0.018740 -0.023822 + 0O 2dxz 0.083032 -0.000000 -0.678894 -0.000042 -0.000000 + 0O 2dyz 0.566870 -0.000002 0.099490 0.000006 -0.000001 + 0O 2dx2y2 0.000002 0.285727 -0.000012 0.189577 0.017146 + 0O 2dxy -0.000001 -0.067343 -0.000041 0.666989 0.008353 + 1H 1s -0.000005 -0.031898 -0.000001 0.016960 -1.644635 + 1H 2s -0.000008 -0.024199 -0.000002 0.031253 -2.185049 + 1H 3s -0.000001 -0.017822 -0.000002 0.035173 -0.134342 + 1H 1pz -0.000167 0.000000 -0.156461 -0.000010 -0.000000 + 1H 1px 0.000003 0.019163 -0.000001 0.013803 1.133683 + 1H 1py -0.000000 -0.003997 -0.000010 0.163615 -0.161747 + 1H 2pz -0.000017 -0.000000 0.435369 0.000027 0.000000 + 1H 2px 0.000003 0.008662 0.000005 -0.078036 0.814078 + 1H 2py -0.000000 0.008986 0.000029 -0.461175 -0.152996 + 2H 1s -0.000000 -0.014480 -0.000001 0.009706 0.013410 + 2H 2s -0.000000 0.017964 0.000002 -0.029212 -0.025611 + 2H 3s 0.000000 0.016636 0.000002 -0.032153 -0.011133 + 2H 1pz 0.006647 -0.000000 -0.007337 -0.000000 -0.000000 + 2H 1px -0.000000 -0.012788 -0.000000 0.006669 0.007100 + 2H 1py 0.000000 0.026216 0.000000 -0.004783 -0.011468 + 2H 2pz -0.009293 0.000000 0.015520 0.000001 0.000000 + 2H 2px 0.000000 0.019942 0.000001 -0.021879 -0.020648 + 2H 2py -0.000000 -0.042132 -0.000002 0.034644 0.037927 + + + +------------------------------------------------------------- + Forming the transition density ... done in 0.0 sec +------------------------------------------------------------- +Memory for address arrays ... done +Make address arrays ... done +Memory for buffers ... done +Setting up spin-function prototypes ... (MAXOPEN=4) 2 4 6 done +Trivial cases - DOMO's ... done ( 0.0 MB) +Number of open shells ... 2 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Number of open shells ... 4 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Coupling container construction done +Memory for address arrays ... done +Make address arrays ... done +Memory for buffers ... done +Setting up spin-function prototypes ... (MAXOPEN=4) 0 2 4 6 done +Trivial cases - DOMO's ... done ( 0.0 MB) +Number of open shells ... 0 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Number of open shells ... 2 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Number of open shells ... 4 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Coupling container construction done + +-------------- +CASSCF TIMINGS +-------------- + +Total time ... 2.6 sec +Sum of individual times ... 2.2 sec ( 85.9%) + +Calculation of AO operators + F(Core) operator ... 0.1 sec ( 2.0%) + G(Act) operator ... 0.0 sec ( 0.7%) +Calculation of MO transformed quantities + J(MO) operators ... 1.0 sec ( 37.4%) + AO->MO one electron integrals ... 0.0 sec ( 0.0%) +Configuration interaction steps + CI-setup phase ... 0.2 sec ( 6.9%) + CI-solution phase ... 0.9 sec ( 36.3%) + Generation of densities ... 0.0 sec ( 0.8%) +Orbital improvement steps + Orbital gradient ... 0.0 sec ( 0.1%) + O(1) converger ... 0.0 sec ( 1.3%) +CPCM steps + Total CPCM time ... 0.0 sec ( 0.1%) +Properties ... 0.0 sec ( 0.3%) + SOC integral calculation ... 0.0 sec ( 0.0%) + SSC RMEs (incl. integrals) ... 0.0 sec ( 0.0%) + SOC RMEs ... 0.0 sec ( 0.0%) + +Maximum memory used throughout the entire CASSCF-calculation: 30.8 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +------------------------------------------------------------------------------ + ORCA PROPERTY INTEGRAL CALCULATIONS +------------------------------------------------------------------------------ + +GBWName ... ho-h_cas_aDZ_scanSA.gbw +Number of atoms ... 3 +Number of basis functions ... 47 +Max core memory ... 2000 MB + +Dipole integrals ... YES +Quadrupole integrals ... NO +Linear momentum integrals ... NO +Angular momentum integrals ... YES +Higher moments length integrals ... NO +Higher moments velocity integrals ... NO +Kinetic energy integrals ... NO +GIAO right hand sides ... NO +GIAO dipole derivative integrals ... NO +SOC integrals ... NO +EPR diamagnetic integrals (GIAO) ... NO +EPR gauge integrals ... NO +Field gradient integrals ... NO ( 0 nuclei) +Spin-dipole/Fermi contact integrals ... NO ( 0 nuclei) +Contact density integrals ... NO ( 0 nuclei) +Nucleus-orbit integrals ... NO ( 0 nuclei) +Geometric perturbations ... NO ( 3 nuclei) + +Choice of electric origin ... Center of mass +Position of electric origin ... ( 0.3043, -2.7395, -0.0080) +Choice of magnetic origin ... GIAO +Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) + +Calculating integrals ... Electric Dipole (Length) done ( 0.0 sec) +Calculating integrals ... Angular Momentum (ElOri) done ( 0.0 sec) + +Property integrals calculated in 0.0 sec + +Maximum memory used throughout the entire PROPINT-calculation: 3.7 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + ORCA-CASSCF +------------------------------------------------------------------------------- + +Setting up the integral package ... done + + +========================================== +CASSCF UV, CD spectra and dipole moments +========================================== +Calculating Transition_Moments ... + +-------------- +CASSCF TIMINGS +-------------- + +Total time ... 0.1 sec +Sum of individual times ... 0.1 sec ( 94.4%) + +Calculation of AO operators +Calculation of MO transformed quantities +Configuration interaction steps + CI-setup phase ... 0.1 sec ( 94.4%) +Orbital improvement steps +Properties ... 0.0 sec ( 0.0%) + SOC integral calculation ... 0.0 sec ( 0.0%) + SSC RMEs (incl. integrals) ... 0.0 sec ( 0.0%) + SOC RMEs ... 0.0 sec ( 0.0%) + +Maximum memory used throughout the entire CASSCF-calculation: 24.6 MB + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -75.921289905645 +------------------------- -------------------- + + *** OPTIMIZATION RUN DONE *** + + +Storing optimized geometry in ho-h_cas_aDZ_scanSA.002.xyz ... done +Storing optimized geometry and energy in ho-h_cas_aDZ_scanSA.xyzall ... done +Storing actual gbw-file in ho-h_cas_aDZ_scanSA.002.gbw ... done + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +------------------------------------------------------------------------------ + ORCA PROPERTY CALCULATIONS +------------------------------------------------------------------------------ + +GBWName ... ho-h_cas_aDZ_scanSA.gbw +Number of atoms ... 3 +Number of basis functions ... 47 +Max core memory ... 2000 MB + +Electric properties: +Dipole moment ... YES +Quadrupole moment ... NO +Static polarizability (Dipole/Dipole) ... NO +Static polarizability (Dipole/Quad.) ... NO +Static polarizability (Quad./Quad.) ... NO +Static polarizability (Velocity) ... NO + +Atomic electric properties: +Dipole moment ... NO +Quadrupole moment ... NO +Static polarizability ... NO + +Choice of electric origin ... Center of mass +Position of electric origin ... 0.304346 -2.739549 -0.008039 + +General magnetic properties: +Magnetizability ... NO + +EPR properties: +g-Tensor (aka g-matrix) ... NO +Zero-Field splitting spin-orbit ... NO +Zero-field splitting spin-spin ... NO +Hyperfine couplings ... NO ( 0 nuclei) +Quadrupole couplings ... NO ( 0 nuclei) +Contact density ... NO ( 0 nuclei) + +NMR properties: +Chemical shifts ... NO ( 0 nuclei) +Spin-rotation constants ... NO ( 0 nuclei) +Spin-spin couplings ... NO ( 0 nuclei, 0 pairs) + +Choice of magnetic origin ... GIAO +Position of magnetic origin ... 0.000000 0.000000 0.000000 + +Properties with geometric perturbations: +SCF Hessian ... NO +IR spectrum ... NO +VCD spectrum ... NO +X-ray spectroscopy properties: +SCF XES/XAS/RIXS spectra ... NO + + +------------- +DIPOLE MOMENT +------------- + +Method : CASSCF +Type of density : Electron Density +Level : Unrelaxed density +State : -1 +Multiplicity : -1 +Irrep : 0 +Energy : -75.9212899056452670 Eh +Relativity type : +Basis : AO + X Y Z +Electronic contribution: 0.920432842 -2.953785971 -0.000000202 +Nuclear contribution : -0.273799616 2.847080473 0.000000000 + ----------------------------------------- +Total Dipole Moment : 0.646633226 -0.106705498 -0.000000202 + ----------------------------------------- +Magnitude (a.u.) : 0.655378205 +Magnitude (Debye) : 1.665839012 + + + +-------------------- +Rotational spectrum +-------------------- + +Rotational constants in cm-1: 24.813425 1.193613 1.138831 +Rotational constants in MHz : 743887.764783 35783.617118 34141.300517 + +Dipole components along the rotational axes: +x,y,z [a.u.] : 0.344996 -0.557223 -0.000000 +x,y,z [Debye]: 0.876911 -1.416350 -0.000001 + + + +Dipole moment calculation done in 0.0 sec + +Maximum memory used throughout the entire PROP-calculation: 2.2 MB + + ************************************************************* + * RELAXED SURFACE SCAN STEP 3 * + * * + * Bond ( 2, 0) : 3.58666667 * + ************************************************************* + +Geometry optimization settings: +Update method Update .... BFGS +Choice of coordinates CoordSys .... (2022) Redundant Internals +Initial Hessian InHess .... Almloef's Model +Max. no of cycles MaxIter .... 50 + +Convergence Tolerances: +Energy Change TolE .... 5.0000e-06 Eh +Max. Gradient TolMAXG .... 3.0000e-04 Eh/bohr +RMS Gradient TolRMSG .... 1.0000e-04 Eh/bohr +Max. Displacement TolMAXD .... 4.0000e-03 bohr +RMS Displacement TolRMSD .... 2.0000e-03 bohr +Strict Convergence .... False + +------------------------------------------------------------------------------ + ORCA OPTIMIZATION COORDINATE SETUP +------------------------------------------------------------------------------ + +The optimization will be done in redundant internal coordinates (2022) +Making redundant internal coordinates ... (2022 redundants) done +Evaluating the initial hessian ... (Almloef) done +Evaluating the coordinates ... done +Calculating the B-matrix .... done +Calculating the G-matrix .... done +Diagonalizing the G-matrix .... done +Will constrain atom 0 coordinate 3 +Will constrain atom 1 coordinate 3 +Will constrain atom 2 coordinate 3 +The first mode is .... 3 +The number of degrees of freedom .... 3 +Storing new coordinates .... done + + ----------------------------------------------------------------- + Redundant Internal Coordinates + + + ----------------------------------------------------------------- + Definition Initial Value Approx d2E/dq + ----------------------------------------------------------------- + 1. B(H 1,O 0) 1.0314 0.486744 + 2. B(H 2,O 0) 3.5867 0.000016 C + 3. B(H 2,H 1) 4.2628 0.000000 + 4. A(H 1,O 0,H 2) 124.9956 0.110748 + 5. A(O 0,H 1,H 2) 43.5721 0.096840 + 6. A(O 0,H 2,H 1) 11.4323 0.089755 + ----------------------------------------------------------------- + +Number of atoms .... 3 +Number of degrees of freedom .... 6 + + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 1 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + O 0.149610 -1.535204 -0.004254 + H 1.146656 -1.799194 -0.004254 + H -1.086835 1.831602 -0.004254 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 O 8.0000 0 15.999 0.282723 -2.901115 -0.008039 + 1 H 1.0000 0 1.008 2.166867 -3.399983 -0.008039 + 2 H 1.0000 0 1.008 -2.053820 3.461226 -0.008039 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + H 1 0 0 0.977967384086 0.00000000 0.00000000 + H 1 2 0 3.793333346204 118.47859007 0.00000000 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + H 1 0 0 1.848090523831 0.00000000 0.00000000 + H 1 2 0 7.168361158997 118.47859007 0.00000000 + +--------------------- +BASIS SET INFORMATION +--------------------- +There are 2 groups of distinct atoms + + Group 1 Type O : 18s5p2d contracted to 4s3p2d pattern {8811/311/11} + Group 2 Type H : 5s2p contracted to 3s2p pattern {311/11} + +Atom 0O basis set group => 1 +Atom 1H basis set group => 2 +Atom 2H basis set group => 2 + +------------------------- +BASIS SET IN INPUT FORMAT +------------------------- + + # Basis set for element : H + NewGTO H + S 3 + 1 13.0100000000 0.0334987264 + 2 1.9620000000 0.2348008012 + 3 0.4446000000 0.8136829579 + S 1 + 1 0.1220000000 1.0000000000 + S 1 + 1 0.0297400000 1.0000000000 + P 1 + 1 0.7270000000 1.0000000000 + P 1 + 1 0.1410000000 1.0000000000 + end; + + # Basis set for element : O + NewGTO O + S 8 + 1 11720.0000000000 0.0007096459 + 2 1759.0000000000 0.0054672723 + 3 400.8000000000 0.0278231186 + 4 113.7000000000 0.1047477397 + 5 37.0300000000 0.2829208464 + 6 13.2700000000 0.4484952387 + 7 5.0250000000 0.2708168852 + 8 1.0130000000 0.0154502916 + S 8 + 1 11720.0000000000 -0.0003144434 + 2 1759.0000000000 -0.0024821377 + 3 400.8000000000 -0.0123163554 + 4 113.7000000000 -0.0505389173 + 5 37.0300000000 -0.1393849033 + 6 13.2700000000 -0.3250774948 + 7 5.0250000000 -0.2298483076 + 8 1.0130000000 1.0953793468 + S 1 + 1 0.3023000000 1.0000000000 + S 1 + 1 0.0789600000 1.0000000000 + P 3 + 1 17.7000000000 0.0626791663 + 2 3.8540000000 0.3335365659 + 3 1.0460000000 0.7412396416 + P 1 + 1 0.2753000000 1.0000000000 + P 1 + 1 0.0685600000 1.0000000000 + D 1 + 1 1.1850000000 1.0000000000 + D 1 + 1 0.3320000000 1.0000000000 + end; + + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA STARTUP CALCULATIONS +------------------------------------------------------------------------------ +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021, v3 2022-2024 +------------------------------------------------------------------------------ + + +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 3 +Number of basis functions ... 47 +Number of shells ... 25 +Maximum angular momentum ... 2 +Integral batch strategy ... SHARK/LIBINT Hybrid +RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) +Printlevel ... 1 +Contraction scheme used ... PARTIAL GENERAL contraction +Prescreening option ... SCHWARTZ + Thresh ... 2.500e-11 + Tcut ... 2.500e-12 + Tpresel ... 2.500e-12 +Coulomb Range Separation ... NOT USED +Exchange Range Separation ... NOT USED +Multipole approximations ... NOT USED +Finite Nucleus Model ... NOT USED +CABS basis ... NOT available +Auxiliary Coulomb fitting basis ... NOT available +Auxiliary J/K fitting basis ... NOT available +Auxiliary Correlation fitting basis ... NOT available +Auxiliary 'external' fitting basis ... NOT available + +Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 25 +Save PGC pre-screening integrals ... done ( 0.0 sec) Dimension = 25 +Calculate PGC overlap integrals ... done ( 0.0 sec) Dimension = 19 +Calculating pre-screening integrals (ORCA) ... done ( 0.1 sec) Dimension = 19 +Check shell pair data ... done ( 0.0 sec) +Shell pair information +Shell pair cut-off parameter TPreSel ... 2.5e-12 +Total number of shell pairs ... 325 +Shell pairs after pre-screening ... 318 +Total number of primitive shell pairs ... 505 +Primitive shell pairs kept ... 458 + la=0 lb=0: 136 shell pairs + la=1 lb=0: 105 shell pairs + la=1 lb=1: 28 shell pairs + la=2 lb=0: 32 shell pairs + la=2 lb=1: 14 shell pairs + la=2 lb=2: 3 shell pairs + +Calculating one electron integrals ... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 5.408984791463 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 3.716e-03 +Time for diagonalization ... 0.000 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.001 sec +Total time needed ... 0.005 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit +Diffuse basis detected: some atoms will have their outermost + angular grid increased by 1. + +Total number of grid points ... 13617 +Total number of batches ... 214 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4539 + +--------------------- +SHARK GRID GENERATION +--------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit +Diffuse basis detected: some atoms will have their outermost + angular grid increased by 1. +Steep s-basis detected: some atoms will have their radial + grid points doubled. + +Total number of grid points ... 20178 +Total number of batches ... 317 +Average number of points per batch ... 63 +Average number of grid points per atom ... 6726 +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 0.3 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 11.4 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + ORCA GUESS + Start orbitals & Density for SCF / CASSCF +------------------------------------------------------------------------------- + +------------ +SCF SETTINGS +------------ +Hamiltonian: + Ab initio Hamiltonian Method .... Hartree-Fock(GTOs) + + +General Settings: + Integral files IntName .... ho-h_cas_aDZ_scanSA + Hartree-Fock type HFTyp .... CASSCF + Total Charge Charge .... 0 + Multiplicity Mult .... 1 + Number of Electrons NEL .... 10 + Basis Dimension Dim .... 41 + Nuclear Repulsion ENuc .... 5.4089847915 Eh + +--------------------- +INITIAL GUESS: MOREAD +--------------------- +Guess MOs are being read from file: ho-h_cas_aDZ_scanSA.gbw +Input Geometry matches current geometry (good) +Input basis set matches current basis set (good) +Occupation numbers will be reassigned to an Aufbau configuration +MOs were renormalized +Gram-Schmidt orthogonalization of all MOs with pivot on actives + ------------------ + INITIAL GUESS DONE ( 0.0 sec) + ------------------ + **** ENERGY FILE WAS UPDATED (ho-h_cas_aDZ_scanSA.en.tmp) **** +Finished Guess after 0.3 sec +Maximum memory used throughout the entire GUESS-calculation: 3.6 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + ORCA-CASSCF +------------------------------------------------------------------------------- + +Setting up the integral package ... Building the CAS space ... done (35 configurations for Mult=3) +Building the CAS space ... done (45 configurations for Mult=1) + +SYSTEM-SPECIFIC SETTINGS: +Number of active electrons ... 6 +Number of active orbitals ... 5 +Total number of electrons ... 10 +Total number of orbitals ... 41 + +Determined orbital ranges: + Internal 0 - 1 ( 2 orbitals) + Active 2 - 6 ( 5 orbitals) + External 7 - 40 ( 34 orbitals) +Number of rotation parameters ... 248 + +CI-STEP: +CI strategy ... General CI +Number of multiplicity blocks ... 2 +BLOCK 0 WEIGHT= 0.5000 + Multiplicity ... 3 + #(Configurations) ... 35 + #(CSFs) ... 45 + #(Roots) ... 1 + ROOT=0 WEIGHT= 0.500000 + +BLOCK 1 WEIGHT= 0.5000 + Multiplicity ... 1 + #(Configurations) ... 45 + #(CSFs) ... 50 + #(Roots) ... 2 + ROOT=0 WEIGHT= 0.250000 + ROOT=1 WEIGHT= 0.250000 + + PrintLevel ... 1 + N(GuessMat) ... 2048 + MaxDim(CI) ... 10 + MaxIter(CI) ... 64 + Energy Tolerance CI ... 2.50e-09 + Residual Tolerance CI ... 2.50e-09 + Shift(CI) ... 1.00e-04 + +INTEGRAL-TRANSFORMATION-STEP: + Algorithm ... EXACT + +ORBITAL-IMPROVEMENT-STEP: + Algorithm ... SuperCI(PT) + Default Parametrization ... CAYLEY + Act-Act rotations ... depends on algorithm used + + Note: SuperCI(PT) will ignore FreezeIE, FreezeAct and FreezeGrad. In general Default settings are encouraged. + In conjunction with ShiftUp, ShiftDn or GradScaling the performance of SuperCI(PT) is less optimal. + + MaxRot ... 2.00e-01 + Max. no of vectors (DIIS) ... 15 + DThresh (cut-off) metric ... 1.00e-06 + Switch step at gradient ... 3.00e-02 + Switch step at iteration ... 50 + Switch step to ... SuperCI(PT) + +SCF-SETTINGS: + Incremental ... on + RIJCOSX approximation ... off + RI-JK approximation ... off + AO integral handling ... DIRECT + Integral Neglect Thresh ... 2.50e-11 + Primitive cutoff TCut ... 2.50e-12 + Energy convergence tolerance ... 2.50e-08 + Orbital gradient convergence ... 2.50e-04 + Max. number of iterations ... 75 + + +FINAL ORBITALS: + Active Orbitals ... natural + Internal Orbitals ... canonical + External Orbitals ... canonical + +------------------ +CAS-SCF ITERATIONS +------------------ + + +MACRO-ITERATION 1: + --- Inactive Energy E0 = -64.84862799 Eh +CI-ITERATION 0: + -75.910849928 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.910816286 0.000000000000 ( 0.00) + -75.908726222 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + + <<<<<<<<<<<<<<<<<>>>>>>>>>>>>>>>>> + +BLOCK 0 MULT= 3 NROOTS= 1 +ROOT 0: E= -75.9108499280 Eh + 0.98190 [ 34]: 22110 + 0.01379 [ 3]: 02112 + +BLOCK 1 MULT= 1 NROOTS= 2 +ROOT 0: E= -75.9108162859 Eh + 0.98184 [ 43]: 22110 + 0.01379 [ 5]: 02112 +ROOT 1: E= -75.9087262215 Eh 0.057 eV 458.7 cm**-1 + 0.97805 [ 38]: 21210 + 0.01385 [ 2]: 01212 + + <<<<<<<<<<<<<<<<<>>>>>>>>>>>>>>>>> + + E(CAS)= -75.910310591 Eh DE= 0.000000e+00 + --- Energy gap subspaces: Ext-Act = -0.560 Act-Int = 0.400 + N(occ)= 1.96967 1.74904 1.24987 0.99955 0.03186 + ||g|| = 7.691123e-01 Max(G)= 7.198363e-01 Rot=6,0 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.050952999 Max(X)(2,1) = -0.031677219 + --- SFit(Active Orbitals) + +MACRO-ITERATION 2: + --- Inactive Energy E0 = -64.82698050 Eh +CI-ITERATION 0: + -75.919009840 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.918969854 0.000000000000 ( 0.00) + -75.917032126 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.918505415 Eh DE= -8.194824e-03 + --- Energy gap subspaces: Ext-Act = -0.552 Act-Int = 0.376 + N(occ)= 1.97052 1.74941 1.24989 0.99956 0.03062 + ||g|| = 7.103857e-02 Max(G)= 3.535373e-02 Rot=6,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.021384886 Max(X)(2,1) = 0.014264574 + --- SFit(Active Orbitals) + +MACRO-ITERATION 3: + --- Inactive Energy E0 = -64.84999216 Eh +CI-ITERATION 0: + -75.919397894 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.919357294 0.000000000000 ( 0.00) + -75.917409517 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.918890650 Eh DE= -3.852350e-04 + --- Energy gap subspaces: Ext-Act = -0.553 Act-Int = 0.390 + N(occ)= 1.97026 1.74954 1.24989 0.99957 0.03074 + ||g|| = 3.612573e-02 Max(G)= 2.403519e-02 Rot=6,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.011466307 Max(X)(2,1) = 0.007344398 + --- SFit(Active Orbitals) + +MACRO-ITERATION 4: + --- Inactive Energy E0 = -64.86516571 Eh +CI-ITERATION 0: + -75.919558114 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.919517490 0.000000000000 ( 0.00) + -75.917593573 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.919056823 Eh DE= -1.661729e-04 + --- Energy gap subspaces: Ext-Act = -0.549 Act-Int = 0.400 + N(occ)= 1.96991 1.74968 1.24989 0.99957 0.03094 + ||g|| = 1.616873e-02 Max(G)= 1.045883e-02 Rot=6,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.008705319 Max(X)(2,1) = 0.006711161 + --- SFit(Active Orbitals) + +MACRO-ITERATION 5: + --- Inactive Energy E0 = -64.88930059 Eh +CI-ITERATION 0: + -75.919622454 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.919582182 0.000000000000 ( 0.00) + -75.917674595 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.919125421 Eh DE= -6.859838e-05 + --- Energy gap subspaces: Ext-Act = -0.541 Act-Int = 0.417 + N(occ)= 1.96925 1.74985 1.24989 0.99958 0.03143 + ||g|| = 4.636874e-03 Max(G)= 2.839845e-03 Rot=6,0 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.003725383 Max(X)(2,1) = 0.003167496 + --- SFit(Active Orbitals) + +MACRO-ITERATION 6: + --- Inactive Energy E0 = -64.90067010 Eh +CI-ITERATION 0: + -75.919626314 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.919585983 0.000000000000 ( 0.00) + -75.917683569 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.919130545 Eh DE= -5.123978e-06 + --- Energy gap subspaces: Ext-Act = -0.538 Act-Int = 0.426 + N(occ)= 1.96898 1.74990 1.24989 0.99958 0.03165 + ||g|| = 1.657068e-03 Max(G)= 6.731776e-04 Rot=34,2 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.000744009 Max(X)(2,1) = 0.000525348 + --- SFit(Active Orbitals) + +MACRO-ITERATION 7: + --- Inactive Energy E0 = -64.90220458 Eh +CI-ITERATION 0: + -75.919625984 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.919585603 0.000000000000 ( 0.00) + -75.917686052 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.919130906 Eh DE= -3.605234e-07 + --- Energy gap subspaces: Ext-Act = -0.538 Act-Int = 0.427 + N(occ)= 1.96896 1.74990 1.24989 0.99958 0.03166 + ||g|| = 4.892646e-04 Max(G)= -1.690430e-04 Rot=40,2 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.000341660 Max(X)(2,1) = 0.000222852 + --- SFit(Active Orbitals) + +MACRO-ITERATION 8: + --- Inactive Energy E0 = -64.90287562 Eh +CI-ITERATION 0: + -75.919625771 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.919585375 0.000000000000 ( 0.00) + -75.917686891 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.919130952 Eh DE= -4.648523e-08 + --- Energy gap subspaces: Ext-Act = -0.538 Act-Int = 0.427 + N(occ)= 1.96896 1.74990 1.24989 0.99958 0.03166 + ||g|| = 1.870103e-04 Max(G)= 1.128800e-04 Rot=6,1 + ---- THE CAS-SCF GRADIENT HAS CONVERGED ---- + --- FINALIZING ORBITALS --- + ---- DOING ONE FINAL ITERATION FOR PRINTING ---- + --- Canonicalize Internal Space + --- Canonicalize External Space + +MACRO-ITERATION 9: + --- Inactive Energy E0 = -64.90287562 Eh + --- All densities will be recomputed +CI-ITERATION 0: + -75.919625771 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.919585375 0.000000000000 ( 0.00) + -75.917686891 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.919130952 Eh DE= -6.583889e-11 + --- Energy gap subspaces: Ext-Act = -0.541 Act-Int = 0.426 + N(occ)= 1.97007 1.75013 1.24989 0.99957 0.03034 + ||g|| = 1.870103e-04 Max(G)= -1.132566e-04 Rot=6,1 +-------------- +CASSCF RESULTS +-------------- + +Final CASSCF energy : -75.919130952 Eh -2065.8646 eV + +---------------- +ORBITAL ENERGIES +---------------- + + NO OCC E(Eh) E(eV) + 0 2.0000 -20.634293 -561.4877 + 1 2.0000 -1.178704 -32.0742 + 2 1.9701 -0.752820 -20.4853 + 3 1.7501 -0.465978 -12.6799 + 4 1.2499 -0.322015 -8.7625 + 5 0.9996 -0.178843 -4.8666 + 6 0.0303 0.595124 16.1941 + 7 0.0000 0.054500 1.4830 + 8 0.0000 0.091224 2.4823 + 9 0.0000 0.194230 5.2853 + 10 0.0000 0.194860 5.3024 + 11 0.0000 0.221505 6.0274 + 12 0.0000 0.265114 7.2141 + 13 0.0000 0.316934 8.6242 + 14 0.0000 0.325338 8.8529 + 15 0.0000 0.368660 10.0318 + 16 0.0000 0.393985 10.7209 + 17 0.0000 0.455340 12.3904 + 18 0.0000 0.468066 12.7367 + 19 0.0000 0.768473 20.9112 + 20 0.0000 0.803425 21.8623 + 21 0.0000 0.976971 26.5847 + 22 0.0000 0.988109 26.8878 + 23 0.0000 1.110895 30.2290 + 24 0.0000 1.122528 30.5455 + 25 0.0000 1.251150 34.0455 + 26 0.0000 1.389312 37.8051 + 27 0.0000 1.391590 37.8671 + 28 0.0000 1.659147 45.1477 + 29 0.0000 1.808892 49.2225 + 30 0.0000 1.811918 49.3048 + 31 0.0000 1.856496 50.5178 + 32 0.0000 1.991901 54.2024 + 33 0.0000 2.020913 54.9918 + 34 0.0000 2.325088 63.2689 + 35 0.0000 2.772151 75.4341 + 36 0.0000 3.534432 96.1768 + 37 0.0000 3.539643 96.3186 + 38 0.0000 3.634693 98.9050 + 39 0.0000 3.649310 99.3028 + 40 0.0000 3.999602 108.8347 + + +--------------------------------------------- +CAS-SCF STATES FOR BLOCK 0 MULT= 3 NROOTS= 1 +--------------------------------------------- + +ROOT 0: E= -75.9196257715 Eh + 0.98370 [ 34]: 22110 + 0.01402 [ 3]: 02112 + + +--------------------------------------------- +CAS-SCF STATES FOR BLOCK 1 MULT= 1 NROOTS= 2 +--------------------------------------------- + +ROOT 0: E= -75.9195853750 Eh + 0.98363 [ 43]: 22110 + 0.01402 [ 5]: 02112 +ROOT 1: E= -75.9176868910 Eh 0.052 eV 416.7 cm**-1 + 0.98058 [ 38]: 21210 + 0.01400 [ 2]: 01212 + 0.00285 [ 44]: 22200 + + +----------------------------- +SA-CASSCF TRANSITION ENERGIES +------------------------------ + +LOWEST ROOT (ROOT 0 ,MULT 3) = -75.919625771 Eh -2065.878 eV + +STATE ROOT MULT DE/a.u. DE/eV DE/cm**-1 + 1: 0 1 0.000040 0.001 8.9 + 2: 1 1 0.001939 0.053 425.5 + + +-------------- +DENSITY MATRIX +-------------- + + 0 1 2 3 4 + 0 1.970074 -0.000000 0.000000 0.000000 0.000000 + 1 -0.000000 1.750126 -0.000000 0.000000 -0.000000 + 2 0.000000 -0.000000 1.249889 0.000000 -0.000000 + 3 0.000000 0.000000 0.000000 0.999572 -0.000000 + 4 0.000000 -0.000000 -0.000000 -0.000000 0.030339 +Trace of the electron density: 6.000000 +Extracting Spin-Density from 2-RDM (MULT=3) ... done +Extracting Spin-Density from 2-RDM (MULT=1) ... done + +------------------- +SPIN-DENSITY MATRIX +------------------- + + 0 1 2 3 4 + 0 0.000604 -0.000002 0.000000 -0.000104 0.019734 + 1 -0.000002 0.000094 0.000000 0.006757 0.000005 + 2 0.000000 0.000000 0.498737 0.000000 0.000000 + 3 -0.000104 0.006757 0.000000 0.499906 0.000061 + 4 0.019734 0.000005 0.000000 0.000061 0.000660 +Trace of the spin density: 1.000000 + +----------------- +ENERGY COMPONENTS +----------------- + +One electron energy : -115.221516221 Eh -3135.3369 eV +Two electron energy : 33.893400478 Eh 922.2863 eV +Nuclear repulsion energy : 5.408984791 Eh 147.1860 eV + ---------------- + -75.919130952 + +Kinetic energy : 75.780361886 Eh 2062.0885 eV +Potential energy : -151.699492838 Eh -4127.9531 eV +Virial ratio : -2.001831201 + ---------------- + -75.919130952 + +Core energy : -64.902875621 Eh -1766.0970 eV + + +---------------------------- +LOEWDIN ORBITAL-COMPOSITIONS +---------------------------- + + 0 1 2 3 4 5 + -20.63429 -1.17870 -0.75282 -0.46598 -0.32201 -0.17884 + 2.00000 2.00000 1.97007 1.75013 1.24989 0.99957 + -------- -------- -------- -------- -------- -------- + 0 O s 99.6 78.6 2.0 0.0 0.0 0.0 + 0 O pz 0.0 0.0 0.0 0.0 94.7 0.0 + 0 O px 0.0 7.2 60.5 6.2 0.0 0.1 + 0 O py 0.0 0.5 4.2 87.9 0.0 0.5 + 0 O dz2 0.0 0.0 0.4 0.0 0.0 0.0 + 0 O dx2y2 0.0 0.0 0.8 0.0 0.0 0.0 + 0 O dxy 0.0 0.0 0.3 0.0 0.0 0.0 + 1 H s 0.0 4.4 29.5 0.0 0.0 0.1 + 1 H pz 0.0 0.0 0.0 0.0 5.3 0.0 + 1 H px 0.3 8.6 2.3 0.4 0.0 0.0 + 1 H py 0.0 0.6 0.2 5.4 0.0 0.0 + 2 H s 0.0 0.1 0.0 0.1 0.0 99.2 + + 6 7 8 9 10 11 + 0.59512 0.05450 0.09122 0.19423 0.19486 0.22150 + 0.03034 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 O s 6.6 0.4 0.0 1.1 0.0 2.9 + 0 O pz 0.0 0.0 0.0 0.0 91.7 0.0 + 0 O px 38.0 0.1 0.3 73.2 0.0 9.3 + 0 O py 2.7 0.5 0.2 14.7 0.0 60.5 + 0 O dz2 2.1 0.1 0.0 0.3 0.0 0.1 + 0 O dxz 0.0 0.0 0.0 0.0 0.2 0.0 + 0 O dx2y2 4.4 0.1 0.0 1.0 0.0 0.2 + 0 O dxy 1.4 0.0 0.0 0.1 0.0 0.3 + 1 H s 35.7 94.2 2.9 1.5 0.0 0.9 + 1 H pz 0.0 0.0 0.0 0.0 3.4 0.0 + 1 H px 8.4 0.9 0.1 0.4 0.0 0.1 + 1 H py 0.6 0.0 0.1 1.1 0.0 4.2 + 2 H s 0.0 3.4 94.7 0.1 0.0 0.4 + 2 H pz 0.0 0.0 0.0 0.0 4.7 0.0 + 2 H px 0.0 0.1 0.3 5.0 0.0 1.5 + 2 H py 0.0 0.2 1.4 1.4 0.0 19.7 + + 12 13 14 15 16 17 + 0.26511 0.31693 0.32534 0.36866 0.39398 0.45534 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 O s 75.2 0.0 3.0 6.7 0.0 4.3 + 0 O pz 0.0 3.1 0.0 0.0 7.8 0.0 + 0 O px 2.7 0.0 6.9 1.5 0.0 2.0 + 0 O py 4.7 0.0 0.1 2.4 0.0 16.6 + 0 O dz2 0.6 0.0 0.3 0.2 0.0 0.3 + 0 O dxz 0.0 0.2 0.0 0.0 7.5 0.0 + 0 O dyz 0.0 0.1 0.0 0.0 0.4 0.0 + 0 O dx2y2 2.2 0.0 0.5 1.2 0.0 0.2 + 0 O dxy 0.5 0.0 0.0 3.6 0.0 3.7 + 1 H s 1.5 0.0 0.7 0.4 0.0 1.3 + 1 H pz 0.0 6.6 0.0 0.0 79.0 0.0 + 1 H px 2.5 0.0 0.5 2.8 0.0 0.4 + 1 H py 0.3 0.0 0.1 45.1 0.0 35.5 + 2 H s 0.2 0.0 0.0 1.0 0.0 2.1 + 2 H pz 0.0 90.0 0.0 0.0 5.3 0.0 + 2 H px 7.7 0.0 75.9 4.4 0.0 2.8 + 2 H py 1.8 0.0 12.0 30.7 0.0 30.9 + + 18 19 20 21 22 23 + 0.46807 0.76847 0.80343 0.97697 0.98811 1.11089 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 O s 5.9 3.4 3.4 0.0 0.1 0.0 + 0 O pz 0.0 0.0 0.0 0.0 0.0 4.0 + 0 O px 3.1 1.2 1.8 0.0 0.1 0.0 + 0 O py 1.2 0.2 0.3 0.0 0.2 0.0 + 0 O dz2 0.1 4.7 0.1 0.0 75.0 0.0 + 0 O dxz 0.0 0.0 0.0 6.2 0.0 77.6 + 0 O dyz 0.0 0.0 0.0 93.7 0.0 5.2 + 0 O dx2y2 0.2 3.2 5.7 0.0 17.7 0.0 + 0 O dxy 0.2 0.9 1.8 0.0 3.6 0.0 + 1 H s 4.8 49.0 26.1 0.0 0.0 0.0 + 1 H pz 0.0 0.0 0.0 0.0 0.0 13.2 + 1 H px 79.3 1.1 0.6 0.0 0.0 0.0 + 1 H py 1.2 0.2 0.6 0.0 0.1 0.0 + 2 H s 0.2 36.1 59.5 0.0 2.3 0.0 + 2 H px 2.2 0.1 0.1 0.0 0.2 0.0 + 2 H py 1.5 0.1 0.1 0.0 0.7 0.0 + + 24 25 26 27 28 29 + 1.12253 1.25115 1.38931 1.39159 1.65915 1.80889 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 O s 0.1 2.5 0.0 0.0 30.1 0.0 + 0 O pz 0.0 0.0 95.2 0.0 0.0 0.0 + 0 O px 0.8 28.2 0.0 5.7 32.0 0.0 + 0 O py 3.1 1.6 0.0 89.4 2.8 0.0 + 0 O dz2 0.3 10.3 0.0 0.0 3.9 0.0 + 0 O dxz 0.0 0.0 1.3 0.0 0.0 0.1 + 0 O dx2y2 21.9 26.6 0.0 0.7 9.4 0.0 + 0 O dxy 60.4 14.1 0.0 0.6 2.4 0.0 + 1 H s 0.1 12.7 0.0 0.0 14.8 0.0 + 1 H pz 0.0 0.0 3.3 0.0 0.0 0.3 + 1 H px 1.1 2.8 0.0 0.2 3.6 0.0 + 1 H py 12.1 0.7 0.0 3.4 0.1 0.0 + 2 H s 0.0 0.2 0.0 0.0 0.0 0.0 + 2 H pz 0.0 0.0 0.0 0.0 0.0 99.6 + 2 H py 0.1 0.1 0.0 0.0 0.9 0.0 + + 30 31 32 33 34 35 + 1.81192 1.85650 1.99190 2.02091 2.32509 2.77215 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 O s 0.0 0.3 0.0 0.1 21.3 45.0 + 0 O pz 0.0 0.0 3.2 0.0 0.0 0.0 + 0 O px 0.2 0.5 0.0 0.1 5.4 9.9 + 0 O py 0.0 0.4 0.0 3.6 0.4 0.7 + 0 O dz2 0.0 0.2 0.0 0.0 0.8 6.4 + 0 O dxz 0.0 0.0 8.6 0.0 0.0 0.0 + 0 O dyz 0.0 0.0 0.6 0.0 0.0 0.0 + 0 O dx2y2 0.1 0.1 0.0 2.2 1.7 14.2 + 0 O dxy 0.0 0.2 0.0 6.6 0.6 4.5 + 1 H s 0.2 0.1 0.0 0.0 0.2 13.6 + 1 H pz 0.0 0.0 87.3 0.0 0.0 0.0 + 1 H px 0.0 0.6 0.0 4.8 65.3 5.2 + 1 H py 0.1 4.6 0.0 76.9 4.4 0.4 + 2 H s 0.0 0.1 0.0 0.1 0.0 0.0 + 2 H pz 0.0 0.0 0.3 0.0 0.0 0.0 + 2 H px 85.4 13.7 0.0 0.3 0.0 0.0 + 2 H py 13.9 79.0 0.0 5.3 0.0 0.0 + + 36 37 38 39 40 + 3.53443 3.53964 3.63469 3.64931 3.99960 + 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- + 0 O s 0.0 0.0 0.0 0.0 7.5 + 0 O pz 0.0 0.0 0.2 0.0 0.0 + 0 O px 0.0 0.0 0.0 0.0 3.0 + 0 O py 0.0 0.0 0.0 0.2 0.2 + 0 O dz2 0.0 76.1 0.0 0.1 17.6 + 0 O dxz 6.3 0.0 91.9 0.0 0.0 + 0 O dyz 93.7 0.0 6.2 0.0 0.0 + 0 O dx2y2 0.0 18.9 0.0 23.6 43.4 + 0 O dxy 0.0 4.8 0.0 74.3 14.8 + 1 H s 0.0 0.0 0.0 0.0 5.3 + 1 H pz 0.0 0.0 1.8 0.0 0.0 + 1 H px 0.0 0.0 0.0 0.1 7.7 + 1 H py 0.0 0.0 0.0 1.7 0.5 + +---------------------------- +LOEWDIN REDUCED ACTIVE MOs +---------------------------- + + 0 1 2 3 4 5 + -20.63429 -1.17870 -0.75282 -0.46598 -0.32201 -0.17884 + 2.00000 2.00000 1.97007 1.75013 1.24989 0.99957 + -------- -------- -------- -------- -------- -------- + 0 O s 99.6 78.6 2.0 0.0 0.0 0.0 + 0 O pz 0.0 0.0 0.0 0.0 94.7 0.0 + 0 O px 0.0 7.2 60.5 6.2 0.0 0.1 + 0 O py 0.0 0.5 4.2 87.9 0.0 0.5 + 1 H s 0.0 4.4 29.5 0.0 0.0 0.1 + 1 H pz 0.0 0.0 0.0 0.0 5.3 0.0 + 1 H px 0.3 8.6 2.3 0.4 0.0 0.0 + 1 H py 0.0 0.6 0.2 5.4 0.0 0.0 + 2 H s 0.0 0.1 0.0 0.1 0.0 99.2 + + 6 7 8 9 10 11 + 0.59512 0.05450 0.09122 0.19423 0.19486 0.22150 + 0.03034 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 O s 6.6 0.4 0.0 1.1 0.0 2.9 + 0 O pz 0.0 0.0 0.0 0.0 91.7 0.0 + 0 O px 38.0 0.1 0.3 73.2 0.0 9.3 + 0 O py 2.7 0.5 0.2 14.7 0.0 60.5 + 1 H s 35.7 94.2 2.9 1.5 0.0 0.9 + 1 H px 8.4 0.9 0.1 0.4 0.0 0.1 + 2 H s 0.0 3.4 94.7 0.1 0.0 0.4 + 2 H px 0.0 0.1 0.3 5.0 0.0 1.5 + 2 H py 0.0 0.2 1.4 1.4 0.0 19.7 + +------------------------------------------------------------------------------ + ORCA POPULATION ANALYSIS +------------------------------------------------------------------------------ +Input electron density ... ho-h_cas_aDZ_scanSA.scfp +Input spin density ... ho-h_cas_aDZ_scanSA.scfr +BaseName (.gbw .S,...) ... ho-h_cas_aDZ_scanSA + + ******************************** + * MULLIKEN POPULATION ANALYSIS * + ******************************** + +------------------------------------------ +MULLIKEN ATOMIC CHARGES AND SPIN DENSITIES +------------------------------------------ + 0 O : -0.231109 0.516942 + 1 H : 0.231944 -0.017368 + 2 H : -0.000836 0.500427 +Sum of atomic charges : 0.0000000 +Sum of atomic spin densities: 1.0000000 + +--------------------------------------------------- +MULLIKEN REDUCED ORBITAL CHARGES AND SPIN DENSITIES +--------------------------------------------------- +CHARGE + 0 O s : 3.937780 s : 3.937780 + pz : 1.238359 p : 4.290505 + px : 1.351478 + py : 1.700668 + dz2 : 0.000055 d : 0.002824 + dxz : 0.001101 + dyz : 0.000077 + dx2y2 : 0.000371 + dxy : 0.001220 + 1 H s : 0.705682 s : 0.705682 + pz : 0.010357 p : 0.062374 + px : 0.029994 + py : 0.022022 + 2 H s : 1.000693 s : 1.000693 + pz : -0.000004 p : 0.000143 + px : 0.000007 + py : 0.000140 + +SPIN + 0 O s : 0.003289 s : 0.003289 + pz : 0.494136 p : 0.513112 + px : 0.018008 + py : 0.000968 + dz2 : 0.000009 d : 0.000540 + dxz : 0.000439 + dyz : 0.000031 + dx2y2 : 0.000045 + dxy : 0.000015 + 1 H s : -0.021730 s : -0.021730 + pz : 0.004133 p : 0.004361 + px : 0.000203 + py : 0.000026 + 2 H s : 0.500409 s : 0.500409 + pz : -0.000002 p : 0.000018 + px : 0.000000 + py : 0.000020 + + + ******************************* + * LOEWDIN POPULATION ANALYSIS * + ******************************* + +----------------------------------------- +LOEWDIN ATOMIC CHARGES AND SPIN DENSITIES +----------------------------------------- + 0 O : 0.083600 0.487480 + 1 H : -0.088306 0.016014 + 2 H : 0.004706 0.496507 + +-------------------------------------------------- +LOEWDIN REDUCED ORBITAL CHARGES AND SPIN DENSITIES +-------------------------------------------------- +CHARGE + 0 O s : 3.606271 s : 3.606271 + pz : 1.183933 p : 4.279146 + px : 1.456613 + py : 1.638599 + dz2 : 0.007676 d : 0.030984 + dxz : 0.000256 + dyz : 0.000018 + dx2y2 : 0.017201 + dxy : 0.005834 + 1 H s : 0.680732 s : 0.680732 + pz : 0.065678 p : 0.407574 + px : 0.231748 + py : 0.110148 + 2 H s : 0.994469 s : 0.994469 + pz : 0.000004 p : 0.000824 + px : 0.000118 + py : 0.000702 + +SPIN + 0 O s : 0.000758 s : 0.000758 + pz : 0.472419 p : 0.487839 + px : 0.012088 + py : 0.003332 + dz2 : -0.000313 d : -0.001117 + dxz : 0.000102 + dyz : 0.000007 + dx2y2 : -0.000690 + dxy : -0.000223 + 1 H s : -0.011894 s : -0.011894 + pz : 0.026207 p : 0.027908 + px : 0.001533 + py : 0.000167 + 2 H s : 0.496446 s : 0.496446 + pz : 0.000002 p : 0.000060 + px : 0.000002 + py : 0.000057 + + + ***************************** + * MAYER POPULATION ANALYSIS * + ***************************** + + NA - Mulliken gross atomic population + ZA - Total nuclear charge + QA - Mulliken gross atomic charge + VA - Mayer's total valence + BVA - Mayer's bonded valence + FA - Mayer's free valence + + ATOM NA ZA QA VA BVA FA + 0 O 8.2311 8.0000 -0.2311 2.2734 0.8551 1.4184 + 1 H 0.7681 1.0000 0.2319 0.9271 0.8561 0.0710 + 2 H 1.0008 1.0000 -0.0008 1.0000 -0.0007 1.0008 + + Mayer bond orders larger than 0.100000 +B( 0-O , 1-H ) : 0.8559 + +------------------ +MOLECULAR ORBITALS +------------------ + 0 1 2 3 4 5 + -20.63429 -1.17870 -0.75282 -0.46598 -0.32201 -0.17884 + 2.00000 2.00000 1.97007 1.75013 1.24989 0.99957 + -------- -------- -------- -------- -------- -------- + 0O 1s -1.001251 0.000334 -0.001906 -0.000027 -0.000000 0.000163 + 0O 2s -0.001338 -0.490814 -0.081028 0.000013 0.000000 0.004343 + 0O 3s 0.006808 -0.549105 0.034754 0.000488 0.000000 0.006999 + 0O 4s 0.003036 -0.068091 0.030031 0.002312 0.000000 0.007209 + 0O 1pz 0.000000 -0.000000 0.000000 0.000054 -0.669930 0.000001 + 0O 1px -0.000061 0.157548 -0.488390 -0.167764 -0.000014 0.001109 + 0O 1py 0.000013 -0.041617 0.129150 -0.633801 -0.000053 0.022347 + 0O 2pz -0.000000 -0.000000 0.000000 0.000037 -0.447670 0.000001 + 0O 2px 0.002687 0.111323 -0.238735 -0.115448 -0.000009 0.002215 + 0O 2py -0.000702 -0.029497 0.062990 -0.436943 -0.000036 0.014820 + 0O 3pz -0.000000 -0.000000 0.000000 0.000005 -0.045608 0.000000 + 0O 3px 0.001119 -0.001457 -0.027350 -0.013788 -0.000001 -0.000155 + 0O 3py -0.000367 0.000878 0.008447 -0.057653 -0.000004 0.005184 + 0O 1dz2 0.000152 -0.000503 0.010892 0.000006 0.000000 0.000284 + 0O 1dxz 0.000000 0.000000 0.000000 0.000001 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0.000000 -0.044440 0.000003 + 2H 1pz 0.000000 -0.000000 -0.000000 -0.011913 -0.000000 0.008045 + 2H 1px -0.000229 -0.003273 0.003333 -0.000000 0.018902 0.000000 + 2H 1py 0.000176 -0.006976 0.001690 -0.000000 -0.032582 0.000001 + 2H 2pz -0.000000 0.000000 -0.000000 -0.025915 -0.000000 0.037164 + 2H 2px 0.195821 -0.081505 0.101679 -0.000000 0.055819 0.000002 + 2H 2py -0.163562 -0.048540 -0.069912 -0.000000 -0.108801 -0.000002 + 24 25 26 27 28 29 + 1.12253 1.25115 1.38931 1.39159 1.65915 1.80889 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0O 1s -0.000406 -0.039965 -0.000000 -0.007603 0.352899 -0.000000 + 0O 2s -0.013189 0.012606 -0.000001 -0.016462 0.886250 -0.000000 + 0O 3s -0.107522 1.249235 0.000002 0.051543 -0.960342 -0.000000 + 0O 4s -0.289707 2.533099 0.000001 0.019410 1.190651 -0.000001 + 0O 1pz -0.000005 -0.000000 -0.959396 0.000033 0.000000 -0.011722 + 0O 1px 0.070915 -0.469000 0.000008 0.236212 -0.496501 0.000000 + 0O 1py 0.109609 0.095581 0.000033 0.937278 0.152752 -0.000000 + 0O 2pz 0.000001 0.000000 1.402497 -0.000049 -0.000000 -0.002169 + 0O 2px -0.108215 1.396542 -0.000011 -0.321547 1.408992 -0.000000 + 0O 2py 0.037352 -0.313682 -0.000047 -1.360502 -0.395843 0.000000 + 0O 3pz -0.000019 -0.000000 -0.232037 0.000008 -0.000000 -0.080256 + 0O 3px 0.044788 0.261967 0.000001 0.022071 -0.017593 -0.000000 + 0O 3py 0.669017 0.126734 0.000011 0.311684 0.103616 -0.000000 + 0O 1dz2 0.002379 -0.029436 -0.000000 -0.001778 0.030459 0.000000 + 0O 1dxz 0.000001 -0.000000 -0.000265 0.000000 0.000000 0.001711 + 0O 1dyz -0.000000 0.000000 0.000004 -0.000000 0.000000 -0.004787 + 0O 1dx2y2 -0.012303 0.041077 0.000000 0.001243 -0.047167 0.000000 + 0O 1dxy -0.014188 -0.026932 -0.000000 -0.001353 0.025744 0.000000 + 0O 2dz2 -0.059550 0.357541 0.000000 0.014649 -0.494860 0.000000 + 0O 2dxz -0.000037 -0.000000 0.251817 -0.000009 0.000000 -0.058842 + 0O 2dyz 0.000009 -0.000000 -0.067638 0.000002 0.000001 -0.002614 + 0O 2dx2y2 0.591797 -0.560367 -0.000005 -0.157318 0.756320 -0.000000 + 0O 2dxy 1.011640 0.456562 -0.000006 -0.176274 -0.387068 -0.000000 + 1H 1s -0.011106 0.323716 0.000001 0.031751 -1.382150 0.000000 + 1H 2s 0.360070 -3.471779 -0.000002 -0.067582 -0.138078 0.000001 + 1H 3s 0.112443 -0.256422 0.000002 0.052693 -0.278199 0.000000 + 1H 1pz -0.000002 -0.000000 0.039189 -0.000001 -0.000000 0.066983 + 1H 1px -0.008516 0.281956 -0.000000 -0.002508 -0.044451 0.000000 + 1H 1py 0.057154 -0.087499 -0.000002 -0.052329 -0.018718 0.000000 + 1H 2pz 0.000029 0.000000 -0.476285 0.000016 0.000000 0.047715 + 1H 2px -0.369492 1.381567 0.000005 0.153680 -0.101122 -0.000000 + 1H 2py -0.893956 -0.557252 0.000015 0.403815 -0.028094 0.000000 + 2H 1s -0.009486 0.076683 -0.000000 -0.010788 0.022117 0.000000 + 2H 2s -0.040233 -0.141151 0.000000 -0.000720 -0.041012 -0.000000 + 2H 3s -0.084686 -0.048662 -0.000003 -0.074414 -0.057338 0.000000 + 2H 1pz 0.000000 0.000000 0.010179 -0.000000 -0.000000 -1.130317 + 2H 1px -0.000474 -0.016956 -0.000000 -0.002314 0.017839 -0.000001 + 2H 1py -0.028058 0.011403 -0.000001 -0.024532 0.086951 0.000000 + 2H 2pz 0.000001 0.000000 0.013420 -0.000000 0.000000 0.506216 + 2H 2px -0.047324 -0.057634 -0.000001 -0.026468 -0.025408 0.000000 + 2H 2py 0.054805 0.121543 0.000001 0.042586 0.044943 -0.000000 + 30 31 32 33 34 35 + 1.81192 1.85650 1.99190 2.02091 2.32509 2.77215 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0O 1s -0.016076 -0.010562 -0.000000 0.008547 0.481352 -0.809353 + 0O 2s -0.038347 -0.030572 -0.000000 0.023695 1.105951 -1.597628 + 0O 3s 0.079387 -0.021585 -0.000000 0.008527 -1.411176 4.644420 + 0O 4s 0.269259 -0.446073 -0.000003 0.185154 -0.818550 3.402765 + 0O 1pz -0.000000 -0.000000 -0.044646 -0.000001 -0.000000 0.000000 + 0O 1px 0.014634 0.066287 0.000001 -0.028356 0.517434 -0.017346 + 0O 1py 0.011448 0.013712 -0.000001 0.059643 -0.134493 0.002327 + 0O 2pz -0.000000 -0.000000 0.472873 0.000008 0.000000 -0.000000 + 0O 2px -0.048429 -0.271799 -0.000001 0.029875 -0.350346 2.720204 + 0O 2py -0.028003 -0.064276 0.000007 -0.502884 0.085244 -0.713799 + 0O 3pz -0.000000 0.000000 -0.155882 -0.000002 -0.000000 -0.000000 + 0O 3px 0.191297 0.036791 0.000000 -0.020740 -0.120019 1.072342 + 0O 3py -0.006190 -0.220134 -0.000006 0.338349 0.056262 -0.308864 + 0O 1dz2 -0.004933 0.008599 0.000000 -0.004594 0.015387 0.160238 + 0O 1dxz 0.000000 0.000000 -0.071470 -0.000001 0.000000 0.000000 + 0O 1dyz -0.000000 -0.000000 0.018389 0.000000 0.000000 0.000001 + 0O 1dx2y2 0.006243 0.021736 -0.000000 0.027378 -0.020975 -0.234526 + 0O 1dxy 0.002626 0.016756 -0.000001 0.065471 0.013243 0.131686 + 0O 2dz2 0.018084 0.081811 0.000001 -0.036608 -0.056299 -0.714250 + 0O 2dxz -0.000000 -0.000000 0.684898 0.000011 -0.000000 -0.000000 + 0O 2dyz -0.000000 0.000000 -0.182827 -0.000003 -0.000000 -0.000000 + 0O 2dx2y2 -0.045642 -0.102226 0.000005 -0.324735 0.080920 1.071850 + 0O 2dxy 0.018769 -0.121251 0.000009 -0.598323 -0.047872 -0.608996 + 1H 1s 0.116365 0.115774 0.000001 -0.071552 -0.045144 -2.309943 + 1H 2s -0.391123 0.335906 0.000002 -0.131553 1.201386 -4.986076 + 1H 3s -0.032423 -0.034654 -0.000001 0.047348 0.229738 -0.439878 + 1H 1pz 0.000000 0.000001 -1.313808 -0.000021 -0.000000 0.000000 + 1H 1px 0.004830 0.069267 -0.000005 0.332087 1.072569 1.077232 + 1H 1py 0.043847 0.291293 -0.000019 1.241110 -0.275859 -0.291475 + 1H 2pz 0.000000 -0.000000 0.203007 0.000003 0.000000 0.000000 + 1H 2px 0.062634 -0.110157 -0.000000 -0.000016 -1.007501 1.562810 + 1H 2py -0.039050 0.117865 0.000005 -0.307261 0.254771 -0.401553 + 2H 1s 0.002903 -0.020179 -0.000001 0.057792 -0.006492 0.009486 + 2H 2s -0.004998 0.008121 0.000002 -0.100070 0.022280 -0.017651 + 2H 3s 0.011257 0.149495 0.000001 -0.075253 -0.044933 0.061079 + 2H 1pz -0.000001 0.000000 -0.065519 -0.000001 0.000000 -0.000000 + 2H 1px 1.048989 -0.429286 -0.000001 0.073484 0.020278 0.015644 + 2H 1py 0.423165 1.029556 0.000005 -0.283869 -0.016497 0.025212 + 2H 2pz 0.000000 -0.000000 0.048026 0.000001 -0.000000 0.000000 + 2H 2px -0.476209 0.238078 0.000001 -0.075196 -0.018236 -0.042537 + 2H 2py -0.192897 -0.573991 -0.000004 0.251674 0.011554 -0.023403 + 36 37 38 39 40 + 3.53443 3.53964 3.63469 3.64931 3.99960 + 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- + 0O 1s 0.000001 0.009331 -0.000000 0.006294 -0.290271 + 0O 2s 0.000001 0.017148 -0.000001 0.012434 -0.522644 + 0O 3s -0.000006 -0.057382 0.000002 -0.036151 2.189743 + 0O 4s -0.000004 0.002953 0.000002 -0.032296 0.996219 + 0O 1pz -0.000387 0.000000 0.023121 0.000001 0.000000 + 0O 1px -0.000001 -0.008126 0.000001 -0.009135 0.142254 + 0O 1py 0.000000 0.005098 0.000001 -0.019174 -0.035707 + 0O 2pz 0.001175 -0.000000 -0.109643 -0.000007 -0.000000 + 0O 2px -0.000004 -0.015081 -0.000001 0.019571 1.345030 + 0O 2py 0.000001 -0.007009 -0.000006 0.100593 -0.361740 + 0O 3pz -0.002112 -0.000000 -0.211213 -0.000013 -0.000000 + 0O 3px -0.000001 -0.020644 -0.000002 0.029417 0.148025 + 0O 3py 0.000000 0.052620 -0.000015 0.246654 0.001811 + 0O 1dz2 0.000003 1.020490 -0.000002 0.029037 -0.606975 + 0O 1dxz 0.293303 -0.000000 1.157212 0.000070 0.000001 + 0O 1dyz 1.128095 -0.000003 -0.300998 -0.000018 0.000002 + 0O 1dx2y2 -0.000000 0.503680 0.000035 -0.587849 0.947828 + 0O 1dxy 0.000000 -0.255497 0.000063 -1.041797 -0.552821 + 0O 2dz2 -0.000001 -0.497945 0.000001 -0.012020 0.006486 + 0O 2dxz -0.144068 0.000000 -0.677977 -0.000041 -0.000000 + 0O 2dyz -0.554572 0.000001 0.176482 0.000011 -0.000001 + 0O 2dx2y2 -0.000001 -0.262558 -0.000020 0.339400 -0.032196 + 0O 2dxy 0.000001 0.132041 -0.000037 0.618210 0.028526 + 1H 1s 0.000004 0.029358 -0.000001 0.012549 -1.293717 + 1H 2s 0.000006 0.024189 -0.000002 0.041686 -1.672935 + 1H 3s 0.000000 0.018799 -0.000002 0.029053 -0.072665 + 1H 1pz -0.000099 -0.000000 -0.114683 -0.000007 -0.000000 + 1H 1px -0.000003 -0.019402 -0.000001 0.021770 1.018826 + 1H 1py 0.000001 0.013307 -0.000007 0.118494 -0.261935 + 1H 2pz 0.000352 0.000000 0.408238 0.000025 0.000000 + 1H 2px -0.000002 -0.008363 0.000007 -0.120891 0.642368 + 1H 2py 0.000001 -0.020661 0.000025 -0.412026 -0.198233 + 2H 1s 0.000000 0.021117 -0.000000 -0.000028 0.008299 + 2H 2s -0.000000 -0.032035 0.000001 -0.019168 -0.021315 + 2H 3s -0.000000 -0.016848 0.000002 -0.028245 -0.016762 + 2H 1pz -0.009429 0.000000 -0.006016 -0.000000 -0.000000 + 2H 1px 0.000000 0.016843 -0.000000 0.003587 0.006718 + 2H 1py -0.000000 -0.030689 -0.000001 0.011091 -0.003812 + 2H 2pz 0.013355 -0.000000 0.015085 0.000001 0.000000 + 2H 2px -0.000000 -0.027611 0.000001 -0.018182 -0.020714 + 2H 2py 0.000000 0.053419 -0.000001 0.010004 0.028301 + + + +------------------------------------------------------------- + Forming the transition density ... done in 0.0 sec +------------------------------------------------------------- +Memory for address arrays ... done +Make address arrays ... done +Memory for buffers ... done +Setting up spin-function prototypes ... (MAXOPEN=4) 2 4 6 done +Trivial cases - DOMO's ... done ( 0.0 MB) +Number of open shells ... 2 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Number of open shells ... 4 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Coupling container construction done +Memory for address arrays ... done +Make address arrays ... done +Memory for buffers ... done +Setting up spin-function prototypes ... (MAXOPEN=4) 0 2 4 6 done +Trivial cases - DOMO's ... done ( 0.0 MB) +Number of open shells ... 0 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Number of open shells ... 2 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Number of open shells ... 4 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Coupling container construction done + +-------------- +CASSCF TIMINGS +-------------- + +Total time ... 11.6 sec +Sum of individual times ... 11.2 sec ( 96.3%) + +Calculation of AO operators + F(Core) operator ... 0.1 sec ( 0.7%) + G(Act) operator ... 0.1 sec ( 0.8%) +Calculation of MO transformed quantities + J(MO) operators ... 2.6 sec ( 22.6%) + AO->MO one electron integrals ... 0.0 sec ( 0.0%) +Configuration interaction steps + CI-setup phase ... 0.2 sec ( 1.7%) + CI-solution phase ... 8.1 sec ( 69.8%) + Generation of densities ... 0.0 sec ( 0.1%) +Orbital improvement steps + Orbital gradient ... 0.0 sec ( 0.1%) + O(1) converger ... 0.0 sec ( 0.4%) +CPCM steps + Total CPCM time ... 0.0 sec ( 0.1%) +Properties ... 0.0 sec ( 0.1%) + SOC integral calculation ... 0.0 sec ( 0.0%) + SSC RMEs (incl. integrals) ... 0.0 sec ( 0.0%) + SOC RMEs ... 0.0 sec ( 0.0%) + +Maximum memory used throughout the entire CASSCF-calculation: 30.8 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +------------------------------------------------------------------------------ + ORCA PROPERTY INTEGRAL CALCULATIONS +------------------------------------------------------------------------------ + +GBWName ... ho-h_cas_aDZ_scanSA.gbw +Number of atoms ... 3 +Number of basis functions ... 47 +Max core memory ... 2000 MB + +Dipole integrals ... YES +Quadrupole integrals ... NO +Linear momentum integrals ... NO +Angular momentum integrals ... YES +Higher moments length integrals ... NO +Higher moments velocity integrals ... NO +Kinetic energy integrals ... NO +GIAO right hand sides ... NO +GIAO dipole derivative integrals ... NO +SOC integrals ... NO +EPR diamagnetic integrals (GIAO) ... NO +EPR gauge integrals ... NO +Field gradient integrals ... NO ( 0 nuclei) +Spin-dipole/Fermi contact integrals ... NO ( 0 nuclei) +Contact density integrals ... NO ( 0 nuclei) +Nucleus-orbit integrals ... NO ( 0 nuclei) +Geometric perturbations ... NO ( 3 nuclei) + +Choice of electric origin ... Center of mass +Position of electric origin ... ( 0.2574, -2.5730, -0.0080) +Choice of magnetic origin ... GIAO +Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) + +Calculating integrals ... Electric Dipole (Length) done ( 0.0 sec) +Calculating integrals ... Angular Momentum (ElOri) done ( 0.0 sec) + +Property integrals calculated in 0.0 sec + +Maximum memory used throughout the entire PROPINT-calculation: 3.7 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + ORCA-CASSCF +------------------------------------------------------------------------------- + +Setting up the integral package ... done + + +========================================== +CASSCF UV, CD spectra and dipole moments +========================================== +Calculating Transition_Moments ... + +-------------- +CASSCF TIMINGS +-------------- + +Total time ... 0.1 sec +Sum of individual times ... 0.1 sec ( 94.2%) + +Calculation of AO operators +Calculation of MO transformed quantities +Configuration interaction steps + CI-setup phase ... 0.1 sec ( 94.2%) +Orbital improvement steps + +Maximum memory used throughout the entire CASSCF-calculation: 24.6 MB + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -75.919130952216 +------------------------- -------------------- + + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) +Two-electron gradient (SHARK) ... done ( 0.0 sec) + +WARNING: THERE ARE 3 CONSTRAINED CARTESIAN COORDINATES + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 O : -0.038485160 0.010247929 -0.000000001 + 2 H : 0.038469037 -0.010197117 0.000000000 + 3 H : 0.000016123 -0.000050811 0.000000000 + +Difference to translation invariance: + : -0.0000000000 0.0000000000 0.0000000000 + +Difference to rotation invariance: + : 0.0000000027 0.0000000003 -0.0000057062 + +Norm of the Cartesian gradient ... 0.0563025616 +RMS gradient ... 0.0187675205 +MAX gradient ... 0.0384851601 + +------- +TIMINGS +------- + +Total SCF gradient time .... 0.024 sec + +Densities .... 0.002 sec ( 6.3%) +One electron gradient .... 0.005 sec ( 19.3%) +Two electron gradient .... 0.016 sec ( 66.7%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 11.5 MB +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (2022 redundants) done +Validating the new internal coordinates .... (2022 redundants) done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 3 +Number of internal coordinates .... 6 +Current Energy .... -75.919130952 Eh +Current gradient norm .... 0.056302562 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.300 +Evaluating the initial hessian .... (Almloef) done +Projecting the Hessian .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.993135803 +Lowest eigenvalues of augmented Hessian: + -0.003892420 0.050198170 0.339699154 1000.000000000 1000.000000000 +Length of the computed step .... 0.117775428 +The final length of the internal step .... 0.117775428 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0480816171 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0243536488 RMS(Int)= 0.0480695850 +Imposing constraints: + Iter 0: RMS(Cart)= 0.0000018127 RMS(Int)= 0.0000030065 +CONVERGED +done +Storing new coordinates .... done + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + RMS gradient 0.0145975310 0.0001000000 NO + MAX gradient 0.0321305113 0.0003000000 NO + RMS step 0.0480816171 0.0020000000 NO + MAX step 0.0978071977 0.0040000000 NO + ........................................................ + Max(Bonds) 0.0518 Max(Angles) 0.53 + Max(Dihed) 0.00 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(H 1,O 0) 1.0314 0.034109 -0.0518 0.9796 + 2. B(H 2,O 0) 3.5867 -0.007534 0.0000 3.5867 C + 3. B(H 2,H 1) 4.2628 0.007670 -0.0342 4.2286 + 4. A(H 1,O 0,H 2) 125.00 -0.007189 0.27 125.26 + 5. A(O 0,H 1,H 2) 43.57 0.002825 0.26 43.83 + 6. A(O 0,H 2,H 1) 11.43 0.004364 -0.53 10.91 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 9.810 %) +Internal coordinates : 0.000 s ( 1.038 %) +B/P matrices and projection : 0.000 s ( 5.115 %) +Hessian update/contruction : 0.002 s (50.037 %) +Making the step : 0.000 s ( 2.916 %) +Converting the step to Cartesian: 0.000 s ( 2.866 %) +Storing new data : 0.001 s (13.244 %) +Checking convergence : 0.000 s ( 0.025 %) +Final printing : 0.001 s (14.900 %) +Total time : 0.004 s + +Time for energy+gradient : 19.949 s +Time for complete geometry iter : 21.258 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 2 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + O 0.172232 -1.537624 -0.004254 + H 1.119423 -1.787684 -0.004254 + H -1.082224 1.822512 -0.004254 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 O 8.0000 0 15.999 0.325471 -2.905689 -0.008039 + 1 H 1.0000 0 1.008 2.115404 -3.378232 -0.008039 + 2 H 1.0000 0 1.008 -2.045106 3.444049 -0.008039 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + H 1 0 0 0.979643365581 0.00000000 0.00000000 + H 1 2 0 3.586666628441 125.26106915 0.00000000 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + H 1 0 0 1.851257669861 0.00000000 0.00000000 + H 1 2 0 6.777817661428 125.26106915 0.00000000 + + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021, v3 2022-2024 +------------------------------------------------------------------------------ + + +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 3 +Number of basis functions ... 47 +Number of shells ... 25 +Maximum angular momentum ... 2 +Integral batch strategy ... SHARK/LIBINT Hybrid +RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) +Printlevel ... 1 +Contraction scheme used ... PARTIAL GENERAL contraction +Prescreening option ... SCHWARTZ + Thresh ... 2.500e-11 + Tcut ... 2.500e-12 + Tpresel ... 2.500e-12 +Coulomb Range Separation ... NOT USED +Exchange Range Separation ... NOT USED +Multipole approximations ... NOT USED +Finite Nucleus Model ... NOT USED +CABS basis ... NOT available +Auxiliary Coulomb fitting basis ... NOT available +Auxiliary J/K fitting basis ... NOT available +Auxiliary Correlation fitting basis ... NOT available +Auxiliary 'external' fitting basis ... NOT available + +Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 25 +Save PGC pre-screening integrals ... done ( 0.0 sec) Dimension = 25 +Calculate PGC overlap integrals ... done ( 0.0 sec) Dimension = 19 +Calculating pre-screening integrals (ORCA) ... done ( 0.1 sec) Dimension = 19 +Check shell pair data ... done ( 0.0 sec) +Shell pair information +Shell pair cut-off parameter TPreSel ... 2.5e-12 +Total number of shell pairs ... 325 +Shell pairs after pre-screening ... 318 +Total number of primitive shell pairs ... 505 +Primitive shell pairs kept ... 458 + la=0 lb=0: 136 shell pairs + la=1 lb=0: 105 shell pairs + la=1 lb=1: 28 shell pairs + la=2 lb=0: 32 shell pairs + la=2 lb=1: 14 shell pairs + la=2 lb=2: 3 shell pairs + +Calculating one electron integrals ... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 5.626850916172 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 3.329e-03 +Time for diagonalization ... 0.000 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.001 sec +Total time needed ... 0.005 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit +Diffuse basis detected: some atoms will have their outermost + angular grid increased by 1. + +Total number of grid points ... 13614 +Total number of batches ... 214 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4538 + +--------------------- +SHARK GRID GENERATION +--------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit +Diffuse basis detected: some atoms will have their outermost + angular grid increased by 1. +Steep s-basis detected: some atoms will have their radial + grid points doubled. + +Total number of grid points ... 20174 +Total number of batches ... 317 +Average number of points per batch ... 63 +Average number of grid points per atom ... 6725 +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 0.3 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 11.4 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +Occupation numbers will be reassigned to an Aufbau configuration + **** ENERGY FILE WAS UPDATED (ho-h_cas_aDZ_scanSA.en.tmp) **** +Finished Guess after 0.3 sec +Maximum memory used throughout the entire GUESS-calculation: 3.6 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + ORCA-CASSCF +------------------------------------------------------------------------------- + +Setting up the integral package ... Building the CAS space ... done (35 configurations for Mult=3) +Building the CAS space ... done (45 configurations for Mult=1) + +SYSTEM-SPECIFIC SETTINGS: +Number of active electrons ... 6 +Number of active orbitals ... 5 +Total number of electrons ... 10 +Total number of orbitals ... 41 + +Determined orbital ranges: + Internal 0 - 1 ( 2 orbitals) + Active 2 - 6 ( 5 orbitals) + External 7 - 40 ( 34 orbitals) +Number of rotation parameters ... 248 + +CI-STEP: +CI strategy ... General CI +Number of multiplicity blocks ... 2 +BLOCK 0 WEIGHT= 0.5000 + Multiplicity ... 3 + #(Configurations) ... 35 + #(CSFs) ... 45 + #(Roots) ... 1 + ROOT=0 WEIGHT= 0.500000 + +BLOCK 1 WEIGHT= 0.5000 + Multiplicity ... 1 + #(Configurations) ... 45 + #(CSFs) ... 50 + #(Roots) ... 2 + ROOT=0 WEIGHT= 0.250000 + ROOT=1 WEIGHT= 0.250000 + + PrintLevel ... 1 + N(GuessMat) ... 2048 + MaxDim(CI) ... 10 + MaxIter(CI) ... 64 + Energy Tolerance CI ... 2.50e-09 + Residual Tolerance CI ... 2.50e-09 + Shift(CI) ... 1.00e-04 + +INTEGRAL-TRANSFORMATION-STEP: + Algorithm ... EXACT + +ORBITAL-IMPROVEMENT-STEP: + Algorithm ... SuperCI(PT) + Default Parametrization ... CAYLEY + Act-Act rotations ... depends on algorithm used + + Note: SuperCI(PT) will ignore FreezeIE, FreezeAct and FreezeGrad. In general Default settings are encouraged. + In conjunction with ShiftUp, ShiftDn or GradScaling the performance of SuperCI(PT) is less optimal. + + MaxRot ... 2.00e-01 + Max. no of vectors (DIIS) ... 15 + DThresh (cut-off) metric ... 1.00e-06 + Switch step at gradient ... 3.00e-02 + Switch step at iteration ... 50 + Switch step to ... SuperCI(PT) + +SCF-SETTINGS: + Incremental ... on + RIJCOSX approximation ... off + RI-JK approximation ... off + AO integral handling ... DIRECT + Integral Neglect Thresh ... 2.50e-11 + Primitive cutoff TCut ... 2.50e-12 + Energy convergence tolerance ... 2.50e-08 + Orbital gradient convergence ... 2.50e-04 + Max. number of iterations ... 75 + + +FINAL ORBITALS: + Active Orbitals ... natural + Internal Orbitals ... canonical + External Orbitals ... canonical + +------------------ +CAS-SCF ITERATIONS +------------------ + + +MACRO-ITERATION 1: + --- Inactive Energy E0 = -64.77023782 Eh +CI-ITERATION 0: + -75.913883317 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.913844412 0.000000000000 ( 0.00) + -75.912080303 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + + <<<<<<<<<<<<<<<<<>>>>>>>>>>>>>>>>> + +BLOCK 0 MULT= 3 NROOTS= 1 +ROOT 0: E= -75.9138833173 Eh + 0.98655 [ 34]: 22110 + 0.01160 [ 3]: 02112 + +BLOCK 1 MULT= 1 NROOTS= 2 +ROOT 0: E= -75.9138444118 Eh + 0.98648 [ 43]: 22110 + 0.01160 [ 5]: 02112 +ROOT 1: E= -75.9120803026 Eh 0.048 eV 387.2 cm**-1 + 0.98334 [ 38]: 21210 + 0.01157 [ 2]: 01212 + 0.00286 [ 44]: 22200 + + <<<<<<<<<<<<<<<<<>>>>>>>>>>>>>>>>> + + E(CAS)= -75.913422837 Eh DE= 0.000000e+00 + --- Energy gap subspaces: Ext-Act = -0.600 Act-Int = 0.395 + N(occ)= 1.97530 1.75018 1.24991 0.99958 0.02503 + ||g|| = 7.428661e-01 Max(G)= 6.993536e-01 Rot=6,0 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.049886816 Max(X)(2,1) = -0.035052118 + --- SFit(Active Orbitals) + +MACRO-ITERATION 2: + --- Inactive Energy E0 = -64.81205356 Eh +CI-ITERATION 0: + -75.921235299 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.921195432 0.000000000000 ( 0.00) + -75.919226184 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.920723053 Eh DE= -7.300216e-03 + --- Energy gap subspaces: Ext-Act = -0.613 Act-Int = 0.423 + N(occ)= 1.97498 1.75015 1.24990 0.99958 0.02539 + ||g|| = 7.062669e-02 Max(G)= 3.480926e-02 Rot=6,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.021140921 Max(X)(2,1) = 0.015419265 + --- SFit(Active Orbitals) + +MACRO-ITERATION 3: + --- Inactive Energy E0 = -64.79012721 Eh +CI-ITERATION 0: + -75.921549517 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.921509583 0.000000000000 ( 0.00) + -75.919603856 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.921053118 Eh DE= -3.300650e-04 + --- Energy gap subspaces: Ext-Act = -0.612 Act-Int = 0.410 + N(occ)= 1.97511 1.75015 1.24990 0.99958 0.02526 + ||g|| = 3.758715e-02 Max(G)= 2.504097e-02 Rot=6,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.009721485 Max(X)(2,1) = 0.007473587 + --- SFit(Active Orbitals) + +MACRO-ITERATION 4: + --- Inactive Energy E0 = -64.77717772 Eh +CI-ITERATION 0: + -75.921681938 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.921641924 0.000000000000 ( 0.00) + -75.919752745 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.921189636 Eh DE= -1.365177e-04 + --- Energy gap subspaces: Ext-Act = -0.617 Act-Int = 0.402 + N(occ)= 1.97529 1.75015 1.24990 0.99958 0.02508 + ||g|| = 1.994662e-02 Max(G)= 1.315120e-02 Rot=6,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.008478718 Max(X)(2,1) = 0.007179800 + --- SFit(Active Orbitals) + +MACRO-ITERATION 5: + --- Inactive Energy E0 = -64.75293694 Eh +CI-ITERATION 0: + -75.921754240 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.921714146 0.000000000000 ( 0.01) + -75.919829732 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.921263090 Eh DE= -7.345362e-05 + --- Energy gap subspaces: Ext-Act = -0.627 Act-Int = 0.385 + N(occ)= 1.97563 1.75015 1.24990 0.99958 0.02474 + ||g|| = 6.640338e-03 Max(G)= 2.582436e-03 Rot=6,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.004653277 Max(X)(2,1) = 0.004157856 + --- SFit(Active Orbitals) + +MACRO-ITERATION 6: + --- Inactive Energy E0 = -64.73665108 Eh +CI-ITERATION 0: + -75.921762294 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.921722198 0.000000000000 ( 0.00) + -75.919841475 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.921272065 Eh DE= -8.975283e-06 + --- Energy gap subspaces: Ext-Act = -0.631 Act-Int = 0.373 + N(occ)= 1.97582 1.75016 1.24990 0.99958 0.02454 + ||g|| = 2.101189e-03 Max(G)= 1.375996e-03 Rot=6,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.001004486 Max(X)(2,1) = 0.000861526 + --- SFit(Active Orbitals) + +MACRO-ITERATION 7: + --- Inactive Energy E0 = -64.73324716 Eh +CI-ITERATION 0: + -75.921763541 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.921723431 0.000000000000 ( 0.00) + -75.919840213 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.921272681 Eh DE= -6.164707e-07 + --- Energy gap subspaces: Ext-Act = -0.631 Act-Int = 0.370 + N(occ)= 1.97585 1.75016 1.24990 0.99958 0.02452 + ||g|| = 5.600444e-04 Max(G)= 2.460958e-04 Rot=6,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.000367595 Max(X)(2,1) = 0.000231989 + --- SFit(Active Orbitals) + +MACRO-ITERATION 8: + --- Inactive Energy E0 = -64.73238599 Eh +CI-ITERATION 0: + -75.921763825 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.921723718 0.000000000000 ( 0.00) + -75.919839571 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.921272735 Eh DE= -5.315262e-08 + --- Energy gap subspaces: Ext-Act = -0.631 Act-Int = 0.370 + N(occ)= 1.97585 1.75016 1.24990 0.99958 0.02451 + ||g|| = 1.652166e-04 Max(G)= 9.448843e-05 Rot=6,1 + ---- THE CAS-SCF GRADIENT HAS CONVERGED ---- + --- FINALIZING ORBITALS --- + ---- DOING ONE FINAL ITERATION FOR PRINTING ---- + --- Canonicalize Internal Space + --- Canonicalize External Space + +MACRO-ITERATION 9: + --- Inactive Energy E0 = -64.73238599 Eh + --- All densities will be recomputed +CI-ITERATION 0: + -75.921763825 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.921723718 0.000000000000 ( 0.00) + -75.919839571 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.921272735 Eh DE= -3.564082e-11 + --- Energy gap subspaces: Ext-Act = -0.632 Act-Int = 0.370 + N(occ)= 1.97591 1.75016 1.24990 0.99958 0.02445 + ||g|| = 1.652166e-04 Max(G)= -9.445847e-05 Rot=6,1 +-------------- +CASSCF RESULTS +-------------- + +Final CASSCF energy : -75.921272735 Eh -2065.9229 eV + + +--------------------------------------------- +CAS-SCF STATES FOR BLOCK 0 MULT= 3 NROOTS= 1 +--------------------------------------------- + +ROOT 0: E= -75.9217638246 Eh + 0.98684 [ 34]: 22110 + 0.01130 [ 3]: 02112 + + +--------------------------------------------- +CAS-SCF STATES FOR BLOCK 1 MULT= 1 NROOTS= 2 +--------------------------------------------- + +ROOT 0: E= -75.9217237180 Eh + 0.98677 [ 43]: 22110 + 0.01130 [ 5]: 02112 +ROOT 1: E= -75.9198395714 Eh 0.051 eV 413.5 cm**-1 + 0.98377 [ 38]: 21210 + 0.01128 [ 2]: 01212 + 0.00280 [ 44]: 22200 + + +----------------------------- +SA-CASSCF TRANSITION ENERGIES +------------------------------ + +LOWEST ROOT (ROOT 0 ,MULT 3) = -75.921763825 Eh -2065.936 eV + +STATE ROOT MULT DE/a.u. DE/eV DE/cm**-1 + 1: 0 1 0.000040 0.001 8.8 + 2: 1 1 0.001924 0.052 422.3 + + +-------------- +DENSITY MATRIX +-------------- + + 0 1 2 3 4 + 0 1.975909 0.000000 -0.000000 0.000000 0.000000 + 1 0.000000 1.750155 -0.000000 0.000000 -0.000000 + 2 -0.000000 -0.000000 1.249902 -0.000000 0.000000 + 3 0.000000 0.000000 -0.000000 0.999580 0.000000 + 4 0.000000 -0.000000 0.000000 0.000000 0.024453 +Trace of the electron density: 6.000000 +Extracting Spin-Density from 2-RDM (MULT=3) ... done +Extracting Spin-Density from 2-RDM (MULT=1) ... done + +------------------- +SPIN-DENSITY MATRIX +------------------- + + 0 1 2 3 4 + 0 0.000477 -0.000001 -0.000000 0.000083 -0.017387 + 1 -0.000001 0.000092 -0.000000 -0.006705 -0.000004 + 2 -0.000000 -0.000000 0.499001 0.000000 0.000000 + 3 0.000083 -0.006705 0.000000 0.499908 0.000039 + 4 -0.017387 -0.000004 0.000000 0.000039 0.000523 +Trace of the spin density: 1.000000 + +----------------- +ENERGY COMPONENTS +----------------- + +One electron energy : -115.613378076 Eh -3146.0000 eV +Two electron energy : 34.065254425 Eh 926.9627 eV +Nuclear repulsion energy : 5.626850916 Eh 153.1144 eV + ---------------- + -75.921272735 + +Kinetic energy : 75.855630598 Eh 2064.1366 eV +Potential energy : -151.776903332 Eh -4130.0595 eV +Virial ratio : -2.000865356 + ---------------- + -75.921272735 + +Core energy : -64.732385988 Eh -1761.4578 eV + + +---------------------------- +LOEWDIN REDUCED ACTIVE MOs +---------------------------- + + 0 1 2 3 4 5 + -20.63054 -1.16581 -0.79629 -0.46760 -0.32369 -0.17882 + 2.00000 2.00000 1.97591 1.75016 1.24990 0.99958 + -------- -------- -------- -------- -------- -------- + 0 O s 99.5 76.3 2.6 0.0 0.0 0.0 + 0 O pz 0.0 0.0 0.0 0.0 93.9 0.0 + 0 O px 0.0 8.8 59.5 6.1 0.0 0.1 + 0 O py 0.0 0.6 4.1 87.2 0.0 0.5 + 1 H s 0.1 4.7 29.7 0.0 0.0 0.1 + 1 H pz 0.0 0.0 0.0 0.0 6.1 0.0 + 1 H px 0.4 9.0 2.4 0.4 0.0 0.0 + 1 H py 0.0 0.6 0.2 6.2 0.0 0.0 + 2 H s 0.0 0.1 0.0 0.1 0.0 99.2 + + 6 7 8 9 10 11 + 0.68531 0.05359 0.09123 0.19346 0.19378 0.22109 + 0.02445 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 O s 7.1 0.4 0.0 0.8 0.0 2.5 + 0 O pz 0.0 0.0 0.0 0.0 91.9 0.0 + 0 O px 37.3 0.1 0.3 73.2 0.0 10.2 + 0 O py 2.6 0.6 0.2 15.4 0.0 60.2 + 1 H s 34.8 94.2 2.7 1.2 0.0 0.8 + 1 H px 9.6 0.9 0.1 0.5 0.0 0.1 + 2 H s 0.0 3.3 94.9 0.1 0.0 0.4 + 2 H py 0.0 0.2 1.4 1.3 0.0 19.6 + + +------------------------------------------------------------- + Forming the transition density ... done in 0.0 sec +------------------------------------------------------------- +Memory for address arrays ... done +Make address arrays ... done +Memory for buffers ... done +Setting up spin-function prototypes ... (MAXOPEN=4) 2 4 6 done +Trivial cases - DOMO's ... done ( 0.0 MB) +Number of open shells ... 2 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Number of open shells ... 4 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Coupling container construction done +Memory for address arrays ... done +Make address arrays ... done +Memory for buffers ... done +Setting up spin-function prototypes ... (MAXOPEN=4) 0 2 4 6 done +Trivial cases - DOMO's ... done ( 0.0 MB) +Number of open shells ... 0 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Number of open shells ... 2 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Number of open shells ... 4 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Coupling container construction done + +-------------- +CASSCF TIMINGS +-------------- + +Total time ... 10.3 sec +Sum of individual times ... 9.9 sec ( 96.2%) + +Calculation of AO operators + F(Core) operator ... 0.0 sec ( 0.4%) + G(Act) operator ... 0.1 sec ( 0.8%) +Calculation of MO transformed quantities + J(MO) operators ... 7.4 sec ( 71.5%) + AO->MO one electron integrals ... 0.0 sec ( 0.0%) +Configuration interaction steps + CI-setup phase ... 0.2 sec ( 1.9%) + CI-solution phase ... 2.1 sec ( 20.3%) + Generation of densities ... 0.0 sec ( 0.3%) +Orbital improvement steps + Orbital gradient ... 0.0 sec ( 0.1%) + O(1) converger ... 0.1 sec ( 0.7%) +CPCM steps + Total CPCM time ... 0.0 sec ( 0.1%) +Properties ... 0.0 sec ( 0.1%) + SOC integral calculation ... 0.0 sec ( 0.0%) + SSC RMEs (incl. integrals) ... 0.0 sec ( 0.0%) + SOC RMEs ... 0.0 sec ( 0.0%) + +Maximum memory used throughout the entire CASSCF-calculation: 30.8 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +------------------------------------------------------------------------------ + ORCA PROPERTY INTEGRAL CALCULATIONS +------------------------------------------------------------------------------ + +GBWName ... ho-h_cas_aDZ_scanSA.gbw +Number of atoms ... 3 +Number of basis functions ... 47 +Max core memory ... 2000 MB + +Dipole integrals ... YES +Quadrupole integrals ... NO +Linear momentum integrals ... NO +Angular momentum integrals ... YES +Higher moments length integrals ... NO +Higher moments velocity integrals ... NO +Kinetic energy integrals ... NO +GIAO right hand sides ... NO +GIAO dipole derivative integrals ... NO +SOC integrals ... NO +EPR diamagnetic integrals (GIAO) ... NO +EPR gauge integrals ... NO +Field gradient integrals ... NO ( 0 nuclei) +Spin-dipole/Fermi contact integrals ... NO ( 0 nuclei) +Contact density integrals ... NO ( 0 nuclei) +Nucleus-orbit integrals ... NO ( 0 nuclei) +Geometric perturbations ... NO ( 3 nuclei) + +Choice of electric origin ... Center of mass +Position of electric origin ... ( 0.2930, -2.5768, -0.0080) +Choice of magnetic origin ... GIAO +Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) + +Calculating integrals ... Electric Dipole (Length) done ( 0.0 sec) +Calculating integrals ... Angular Momentum (ElOri) done ( 0.0 sec) + +Property integrals calculated in 0.0 sec + +Maximum memory used throughout the entire PROPINT-calculation: 3.7 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + ORCA-CASSCF +------------------------------------------------------------------------------- + +Setting up the integral package ... done + + +========================================== +CASSCF UV, CD spectra and dipole moments +========================================== +Calculating Transition_Moments ... + +-------------- +CASSCF TIMINGS +-------------- + +Total time ... 0.1 sec +Sum of individual times ... 0.1 sec ( 93.9%) + +Calculation of AO operators +Calculation of MO transformed quantities +Configuration interaction steps + CI-setup phase ... 0.1 sec ( 93.9%) +Orbital improvement steps + +Maximum memory used throughout the entire CASSCF-calculation: 24.6 MB + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -75.921272734631 +------------------------- -------------------- + + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) +Two-electron gradient (SHARK) ... done ( 0.0 sec) + +WARNING: THERE ARE 3 CONSTRAINED CARTESIAN COORDINATES + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 O : -0.001460817 0.000437990 -0.000000001 + 2 H : 0.001442528 -0.000385510 0.000000001 + 3 H : 0.000018289 -0.000052480 0.000000000 + +Difference to translation invariance: + : -0.0000000000 0.0000000000 0.0000000000 + +Difference to rotation invariance: + : 0.0000000022 -0.0000000006 -0.0000001038 + +Norm of the Cartesian gradient ... 0.0021350442 +RMS gradient ... 0.0007116814 +MAX gradient ... 0.0014608170 + +------- +TIMINGS +------- + +Total SCF gradient time .... 0.023 sec + +Densities .... 0.001 sec ( 6.4%) +One electron gradient .... 0.005 sec ( 19.6%) +Two electron gradient .... 0.016 sec ( 69.6%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 11.5 MB +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (2022 redundants) done +Validating the new internal coordinates .... (2022 redundants) done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 3 +Number of internal coordinates .... 6 +Current Energy .... -75.921272735 Eh +Current gradient norm .... 0.002135044 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.300 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.999988778 +Lowest eigenvalues of augmented Hessian: + -0.000005697 0.050210503 0.326833155 999.329387708 1000.000000000 +Length of the computed step .... 0.004737606 +The final length of the internal step .... 0.004737606 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0019341197 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0009669156 RMS(Int)= 0.0019341003 +Imposing constraints: + Iter 0: RMS(Cart)= 0.0000007377 RMS(Int)= 0.0000012822 +CONVERGED +done +Storing new coordinates .... done +The predicted energy change is .... -0.000002849 +Previously predicted energy change .... -0.001973206 +Actually observed energy change .... -0.002141782 +Ratio of predicted to observed change .... 1.085432829 +New trust radius .... 0.450000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0021417824 0.0000050000 NO + RMS gradient 0.0005446607 0.0001000000 NO + MAX gradient 0.0011940036 0.0003000000 NO + RMS step 0.0019341197 0.0020000000 YES + MAX step 0.0038121103 0.0040000000 YES + ........................................................ + Max(Bonds) 0.0020 Max(Angles) 0.02 + Max(Dihed) 0.00 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(H 1,O 0) 0.9796 0.001284 -0.0020 0.9776 + 2. B(H 2,O 0) 3.5867 -0.000330 -0.0000 3.5867 C + 3. B(H 2,H 1) 4.2286 0.000281 -0.0015 4.2271 + 4. A(H 1,O 0,H 2) 125.26 -0.000251 -0.00 125.26 + 5. A(O 0,H 1,H 2) 43.83 0.000090 0.02 43.85 + 6. A(O 0,H 2,H 1) 10.90 0.000161 -0.02 10.89 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 8.401 %) +Internal coordinates : 0.000 s ( 0.440 %) +B/P matrices and projection : 0.000 s ( 3.252 %) +Hessian update/contruction : 0.001 s (48.069 %) +Making the step : 0.000 s ( 1.186 %) +Converting the step to Cartesian: 0.000 s ( 1.050 %) +Storing new data : 0.000 s (16.531 %) +Checking convergence : 0.000 s ( 0.305 %) +Final printing : 0.001 s (20.664 %) +Total time : 0.003 s + +Time for energy+gradient : 18.639 s +Time for complete geometry iter : 19.950 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 3 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + O 0.173074 -1.537781 -0.004254 + H 1.118362 -1.787138 -0.004254 + H -1.082004 1.822124 -0.004254 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 O 8.0000 0 15.999 0.327062 -2.905985 -0.008039 + 1 H 1.0000 0 1.008 2.113398 -3.377202 -0.008039 + 2 H 1.0000 0 1.008 -2.044691 3.443315 -0.008039 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + H 1 0 0 0.977624193912 0.00000000 0.00000000 + H 1 2 0 3.586666647801 125.26035852 0.00000000 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + H 1 0 0 1.847441988389 0.00000000 0.00000000 + H 1 2 0 6.777817698013 125.26035852 0.00000000 + + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021, v3 2022-2024 +------------------------------------------------------------------------------ + + +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 3 +Number of basis functions ... 47 +Number of shells ... 25 +Maximum angular momentum ... 2 +Integral batch strategy ... SHARK/LIBINT Hybrid +RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) +Printlevel ... 1 +Contraction scheme used ... PARTIAL GENERAL contraction +Prescreening option ... SCHWARTZ + Thresh ... 2.500e-11 + Tcut ... 2.500e-12 + Tpresel ... 2.500e-12 +Coulomb Range Separation ... NOT USED +Exchange Range Separation ... NOT USED +Multipole approximations ... NOT USED +Finite Nucleus Model ... NOT USED +CABS basis ... NOT available +Auxiliary Coulomb fitting basis ... NOT available +Auxiliary J/K fitting basis ... NOT available +Auxiliary Correlation fitting basis ... NOT available +Auxiliary 'external' fitting basis ... NOT available + +Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 25 +Save PGC pre-screening integrals ... done ( 0.0 sec) Dimension = 25 +Calculate PGC overlap integrals ... done ( 0.0 sec) Dimension = 19 +Calculating pre-screening integrals (ORCA) ... done ( 0.1 sec) Dimension = 19 +Check shell pair data ... done ( 0.0 sec) +Shell pair information +Shell pair cut-off parameter TPreSel ... 2.5e-12 +Total number of shell pairs ... 325 +Shell pairs after pre-screening ... 318 +Total number of primitive shell pairs ... 505 +Primitive shell pairs kept ... 458 + la=0 lb=0: 136 shell pairs + la=1 lb=0: 105 shell pairs + la=1 lb=1: 28 shell pairs + la=2 lb=0: 32 shell pairs + la=2 lb=1: 14 shell pairs + la=2 lb=2: 3 shell pairs + +Calculating one electron integrals ... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 5.635819603956 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 3.316e-03 +Time for diagonalization ... 0.000 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.001 sec +Total time needed ... 0.004 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit +Diffuse basis detected: some atoms will have their outermost + angular grid increased by 1. + +Total number of grid points ... 13614 +Total number of batches ... 214 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4538 + +--------------------- +SHARK GRID GENERATION +--------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit +Diffuse basis detected: some atoms will have their outermost + angular grid increased by 1. +Steep s-basis detected: some atoms will have their radial + grid points doubled. + +Total number of grid points ... 20174 +Total number of batches ... 317 +Average number of points per batch ... 63 +Average number of grid points per atom ... 6725 +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 0.3 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 11.4 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +Occupation numbers will be reassigned to an Aufbau configuration + **** ENERGY FILE WAS UPDATED (ho-h_cas_aDZ_scanSA.en.tmp) **** +Finished Guess after 0.3 sec +Maximum memory used throughout the entire GUESS-calculation: 3.6 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + ORCA-CASSCF +------------------------------------------------------------------------------- + +Setting up the integral package ... Building the CAS space ... done (35 configurations for Mult=3) +Building the CAS space ... done (45 configurations for Mult=1) + +SYSTEM-SPECIFIC SETTINGS: +Number of active electrons ... 6 +Number of active orbitals ... 5 +Total number of electrons ... 10 +Total number of orbitals ... 41 + +Determined orbital ranges: + Internal 0 - 1 ( 2 orbitals) + Active 2 - 6 ( 5 orbitals) + External 7 - 40 ( 34 orbitals) +Number of rotation parameters ... 248 + +CI-STEP: +CI strategy ... General CI +Number of multiplicity blocks ... 2 +BLOCK 0 WEIGHT= 0.5000 + Multiplicity ... 3 + #(Configurations) ... 35 + #(CSFs) ... 45 + #(Roots) ... 1 + ROOT=0 WEIGHT= 0.500000 + +BLOCK 1 WEIGHT= 0.5000 + Multiplicity ... 1 + #(Configurations) ... 45 + #(CSFs) ... 50 + #(Roots) ... 2 + ROOT=0 WEIGHT= 0.250000 + ROOT=1 WEIGHT= 0.250000 + + PrintLevel ... 1 + N(GuessMat) ... 2048 + MaxDim(CI) ... 10 + MaxIter(CI) ... 64 + Energy Tolerance CI ... 2.50e-09 + Residual Tolerance CI ... 2.50e-09 + Shift(CI) ... 1.00e-04 + +INTEGRAL-TRANSFORMATION-STEP: + Algorithm ... EXACT + +ORBITAL-IMPROVEMENT-STEP: + Algorithm ... SuperCI(PT) + Default Parametrization ... CAYLEY + Act-Act rotations ... depends on algorithm used + + Note: SuperCI(PT) will ignore FreezeIE, FreezeAct and FreezeGrad. In general Default settings are encouraged. + In conjunction with ShiftUp, ShiftDn or GradScaling the performance of SuperCI(PT) is less optimal. + + MaxRot ... 2.00e-01 + Max. no of vectors (DIIS) ... 15 + DThresh (cut-off) metric ... 1.00e-06 + Switch step at gradient ... 3.00e-02 + Switch step at iteration ... 50 + Switch step to ... SuperCI(PT) + +SCF-SETTINGS: + Incremental ... on + RIJCOSX approximation ... off + RI-JK approximation ... off + AO integral handling ... DIRECT + Integral Neglect Thresh ... 2.50e-11 + Primitive cutoff TCut ... 2.50e-12 + Energy convergence tolerance ... 2.50e-08 + Orbital gradient convergence ... 2.50e-04 + Max. number of iterations ... 75 + + +FINAL ORBITALS: + Active Orbitals ... natural + Internal Orbitals ... canonical + External Orbitals ... canonical + +------------------ +CAS-SCF ITERATIONS +------------------ + + +MACRO-ITERATION 1: + --- Inactive Energy E0 = -64.72710055 Eh +CI-ITERATION 0: + -75.921751118 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.921711069 0.000000000000 ( 0.00) + -75.919832544 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + + <<<<<<<<<<<<<<<<<>>>>>>>>>>>>>>>>> + +BLOCK 0 MULT= 3 NROOTS= 1 +ROOT 0: E= -75.9217511179 Eh + 0.98695 [ 34]: 22110 + 0.01121 [ 3]: 02112 + +BLOCK 1 MULT= 1 NROOTS= 2 +ROOT 0: E= -75.9217110686 Eh + 0.98688 [ 43]: 22110 + 0.01121 [ 5]: 02112 +ROOT 1: E= -75.9198325441 Eh 0.051 eV 412.3 cm**-1 + 0.98387 [ 38]: 21210 + 0.01119 [ 2]: 01212 + 0.00280 [ 44]: 22200 + + <<<<<<<<<<<<<<<<<>>>>>>>>>>>>>>>>> + + E(CAS)= -75.921261462 Eh DE= 0.000000e+00 + --- Energy gap subspaces: Ext-Act = -0.634 Act-Int = 0.368 + N(occ)= 1.97610 1.75016 1.24990 0.99958 0.02426 + ||g|| = 3.182858e-02 Max(G)= -3.013137e-02 Rot=6,0 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.001967758 Max(X)(2,1) = -0.001349795 + --- SFit(Active Orbitals) + +MACRO-ITERATION 2: + --- Inactive Energy E0 = -64.72850316 Eh +CI-ITERATION 0: + -75.921765888 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.921725803 0.000000000000 ( 0.00) + -75.919839064 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.921274161 Eh DE= -1.269883e-05 + --- Energy gap subspaces: Ext-Act = -0.635 Act-Int = 0.369 + N(occ)= 1.97608 1.75016 1.24990 0.99958 0.02428 + ||g|| = 2.978553e-03 Max(G)= -1.503271e-03 Rot=6,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.000834871 Max(X)(2,1) = 0.000633914 + --- SFit(Active Orbitals) + +MACRO-ITERATION 3: + --- Inactive Energy E0 = -64.72754822 Eh +CI-ITERATION 0: + -75.921765840 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.921725752 0.000000000000 ( 0.00) + -75.919841489 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.921274730 Eh DE= -5.693233e-07 + --- Energy gap subspaces: Ext-Act = -0.635 Act-Int = 0.369 + N(occ)= 1.97608 1.75016 1.24990 0.99958 0.02428 + ||g|| = 1.606101e-03 Max(G)= -1.080347e-03 Rot=6,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.000411660 Max(X)(2,1) = 0.000328090 + --- SFit(Active Orbitals) + +MACRO-ITERATION 4: + --- Inactive Energy E0 = -64.72697356 Eh +CI-ITERATION 0: + -75.921765954 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.921725862 0.000000000000 ( 0.00) + -75.919842127 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.921274974 Eh DE= -2.439586e-07 + --- Energy gap subspaces: Ext-Act = -0.635 Act-Int = 0.368 + N(occ)= 1.97609 1.75016 1.24990 0.99958 0.02427 + ||g|| = 8.726193e-04 Max(G)= -5.773196e-04 Rot=6,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.000359485 Max(X)(2,1) = 0.000306448 + --- SFit(Active Orbitals) + +MACRO-ITERATION 5: + --- Inactive Energy E0 = -64.72574565 Eh +CI-ITERATION 0: + -75.921766038 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.921725941 0.000000000000 ( 0.00) + -75.919842456 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.921275118 Eh DE= -1.438851e-07 + --- Energy gap subspaces: Ext-Act = -0.635 Act-Int = 0.368 + N(occ)= 1.97611 1.75016 1.24990 0.99958 0.02425 + ||g|| = 2.370982e-04 Max(G)= -1.338498e-04 Rot=6,0 + ---- THE CAS-SCF GRADIENT HAS CONVERGED ---- + --- FINALIZING ORBITALS --- + ---- DOING ONE FINAL ITERATION FOR PRINTING ---- + --- Canonicalize Internal Space + --- Canonicalize External Space + +MACRO-ITERATION 6: + --- Inactive Energy E0 = -64.72574565 Eh + --- All densities will be recomputed +CI-ITERATION 0: + -75.921766038 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.921725941 0.000000000000 ( 0.00) + -75.919842456 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.921275118 Eh DE= -2.080469e-11 + --- Energy gap subspaces: Ext-Act = -0.635 Act-Int = 0.368 + N(occ)= 1.97611 1.75016 1.24990 0.99958 0.02425 + ||g|| = 2.370982e-04 Max(G)= 1.338481e-04 Rot=6,0 +-------------- +CASSCF RESULTS +-------------- + +Final CASSCF energy : -75.921275118 Eh -2065.9229 eV + + +--------------------------------------------- +CAS-SCF STATES FOR BLOCK 0 MULT= 3 NROOTS= 1 +--------------------------------------------- + +ROOT 0: E= -75.9217660375 Eh + 0.98695 [ 34]: 22110 + 0.01121 [ 3]: 02112 + + +--------------------------------------------- +CAS-SCF STATES FOR BLOCK 1 MULT= 1 NROOTS= 2 +--------------------------------------------- + +ROOT 0: E= -75.9217259412 Eh + 0.98688 [ 43]: 22110 + 0.01121 [ 5]: 02112 +ROOT 1: E= -75.9198424563 Eh 0.051 eV 413.4 cm**-1 + 0.98388 [ 38]: 21210 + 0.01119 [ 2]: 01212 + 0.00280 [ 44]: 22200 + + +----------------------------- +SA-CASSCF TRANSITION ENERGIES +------------------------------ + +LOWEST ROOT (ROOT 0 ,MULT 3) = -75.921766038 Eh -2065.936 eV + +STATE ROOT MULT DE/a.u. DE/eV DE/cm**-1 + 1: 0 1 0.000040 0.001 8.8 + 2: 1 1 0.001924 0.052 422.2 + + +-------------- +DENSITY MATRIX +-------------- + + 0 1 2 3 4 + 0 1.976109 0.000000 0.000000 -0.000000 0.000000 + 1 0.000000 1.750157 -0.000000 -0.000000 -0.000000 + 2 0.000000 -0.000000 1.249903 0.000000 0.000000 + 3 -0.000000 -0.000000 0.000000 0.999580 -0.000000 + 4 0.000000 -0.000000 0.000000 -0.000000 0.024251 +Trace of the electron density: 6.000000 +Extracting Spin-Density from 2-RDM (MULT=3) ... done +Extracting Spin-Density from 2-RDM (MULT=1) ... done + +------------------- +SPIN-DENSITY MATRIX +------------------- + + 0 1 2 3 4 + 0 0.000473 -0.000001 0.000000 -0.000083 -0.017300 + 1 -0.000001 0.000092 0.000000 0.006703 -0.000004 + 2 0.000000 0.000000 0.499010 0.000000 -0.000000 + 3 -0.000083 0.006703 0.000000 0.499908 -0.000038 + 4 -0.017300 -0.000004 -0.000000 -0.000038 0.000518 +Trace of the spin density: 1.000000 + +----------------- +ENERGY COMPONENTS +----------------- + +One electron energy : -115.629411946 Eh -3146.4363 eV +Two electron energy : 34.072317224 Eh 927.1549 eV +Nuclear repulsion energy : 5.635819604 Eh 153.3584 eV + ---------------- + -75.921275118 + +Kinetic energy : 75.859034872 Eh 2064.2293 eV +Potential energy : -151.780309990 Eh -4130.1522 eV +Virial ratio : -2.000820472 + ---------------- + -75.921275118 + +Core energy : -64.725745653 Eh -1761.2771 eV + + +---------------------------- +LOEWDIN REDUCED ACTIVE MOs +---------------------------- + + 0 1 2 3 4 5 + -20.63037 -1.16543 -0.79790 -0.46766 -0.32375 -0.17882 + 2.00000 2.00000 1.97611 1.75016 1.24990 0.99958 + -------- -------- -------- -------- -------- -------- + 0 O s 99.5 76.2 2.6 0.0 0.0 0.0 + 0 O pz 0.0 0.0 0.0 0.0 93.9 0.0 + 0 O px 0.0 8.8 59.5 6.1 0.0 0.1 + 0 O py 0.0 0.6 4.1 87.2 0.0 0.5 + 1 H s 0.1 4.7 29.8 0.0 0.0 0.1 + 1 H pz 0.0 0.0 0.0 0.0 6.1 0.0 + 1 H px 0.4 9.0 2.4 0.4 0.0 0.0 + 1 H py 0.0 0.6 0.2 6.2 0.0 0.0 + 2 H s 0.0 0.1 0.0 0.1 0.0 99.2 + + 6 7 8 9 10 11 + 0.68896 0.05355 0.09123 0.19343 0.19374 0.22108 + 0.02425 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 O s 7.1 0.4 0.0 0.8 0.0 2.5 + 0 O pz 0.0 0.0 0.0 0.0 92.0 0.0 + 0 O px 37.2 0.1 0.3 73.2 0.0 10.3 + 0 O py 2.6 0.6 0.2 15.5 0.0 60.2 + 1 H s 34.8 94.2 2.7 1.2 0.0 0.8 + 1 H px 9.6 0.9 0.1 0.5 0.0 0.1 + 2 H s 0.0 3.3 94.9 0.1 0.0 0.4 + 2 H py 0.0 0.2 1.4 1.3 0.0 19.6 + + +------------------------------------------------------------- + Forming the transition density ... done in 0.0 sec +------------------------------------------------------------- +Memory for address arrays ... done +Make address arrays ... done +Memory for buffers ... done +Setting up spin-function prototypes ... (MAXOPEN=4) 2 4 6 done +Trivial cases - DOMO's ... done ( 0.0 MB) +Number of open shells ... 2 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Number of open shells ... 4 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Coupling container construction done +Memory for address arrays ... done +Make address arrays ... done +Memory for buffers ... done +Setting up spin-function prototypes ... (MAXOPEN=4) 0 2 4 6 done +Trivial cases - DOMO's ... done ( 0.0 MB) +Number of open shells ... 0 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Number of open shells ... 2 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Number of open shells ... 4 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Coupling container construction done + +-------------- +CASSCF TIMINGS +-------------- + +Total time ... 10.2 sec +Sum of individual times ... 9.8 sec ( 96.5%) + +Calculation of AO operators + F(Core) operator ... 0.0 sec ( 0.3%) + G(Act) operator ... 0.1 sec ( 0.6%) +Calculation of MO transformed quantities + J(MO) operators ... 1.8 sec ( 17.4%) + AO->MO one electron integrals ... 0.0 sec ( 0.0%) +Configuration interaction steps + CI-setup phase ... 0.2 sec ( 2.1%) + CI-solution phase ... 7.7 sec ( 75.2%) + Generation of densities ... 0.0 sec ( 0.1%) +Orbital improvement steps + Orbital gradient ... 0.0 sec ( 0.0%) + O(1) converger ... 0.1 sec ( 0.6%) +CPCM steps + Total CPCM time ... 0.0 sec ( 0.0%) +Properties ... 0.0 sec ( 0.2%) + SOC integral calculation ... 0.0 sec ( 0.0%) + SSC RMEs (incl. integrals) ... 0.0 sec ( 0.0%) + SOC RMEs ... 0.0 sec ( 0.0%) + +Maximum memory used throughout the entire CASSCF-calculation: 30.8 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +------------------------------------------------------------------------------ + ORCA PROPERTY INTEGRAL CALCULATIONS +------------------------------------------------------------------------------ + +GBWName ... ho-h_cas_aDZ_scanSA.gbw +Number of atoms ... 3 +Number of basis functions ... 47 +Max core memory ... 2000 MB + +Dipole integrals ... YES +Quadrupole integrals ... NO +Linear momentum integrals ... NO +Angular momentum integrals ... YES +Higher moments length integrals ... NO +Higher moments velocity integrals ... NO +Kinetic energy integrals ... NO +GIAO right hand sides ... NO +GIAO dipole derivative integrals ... NO +SOC integrals ... NO +EPR diamagnetic integrals (GIAO) ... NO +EPR gauge integrals ... NO +Field gradient integrals ... NO ( 0 nuclei) +Spin-dipole/Fermi contact integrals ... NO ( 0 nuclei) +Contact density integrals ... NO ( 0 nuclei) +Nucleus-orbit integrals ... NO ( 0 nuclei) +Geometric perturbations ... NO ( 3 nuclei) + +Choice of electric origin ... Center of mass +Position of electric origin ... ( 0.2943, -2.5771, -0.0080) +Choice of magnetic origin ... GIAO +Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) + +Calculating integrals ... Electric Dipole (Length) done ( 0.0 sec) +Calculating integrals ... Angular Momentum (ElOri) done ( 0.0 sec) + +Property integrals calculated in 0.0 sec + +Maximum memory used throughout the entire PROPINT-calculation: 3.7 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + ORCA-CASSCF +------------------------------------------------------------------------------- + +Setting up the integral package ... done + + +========================================== +CASSCF UV, CD spectra and dipole moments +========================================== +Calculating Transition_Moments ... + +-------------- +CASSCF TIMINGS +-------------- + +Total time ... 0.1 sec +Sum of individual times ... 0.1 sec ( 94.4%) + +Calculation of AO operators +Calculation of MO transformed quantities +Configuration interaction steps + CI-setup phase ... 0.1 sec ( 94.4%) +Orbital improvement steps + +Maximum memory used throughout the entire CASSCF-calculation: 24.6 MB + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -75.921275118143 +------------------------- -------------------- + + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) +Two-electron gradient (SHARK) ... done ( 0.0 sec) + +WARNING: THERE ARE 3 CONSTRAINED CARTESIAN COORDINATES + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 O : 0.000288324 -0.000024203 -0.000000001 + 2 H : -0.000306694 0.000076738 0.000000001 + 3 H : 0.000018370 -0.000052534 0.000000000 + +Difference to translation invariance: + : -0.0000000000 0.0000000000 0.0000000000 + +Difference to rotation invariance: + : 0.0000000021 -0.0000000006 0.0000005232 + +Norm of the Cartesian gradient ... 0.0004321623 +RMS gradient ... 0.0001440541 +MAX gradient ... 0.0003066943 + +------- +TIMINGS +------- + +Total SCF gradient time .... 0.022 sec + +Densities .... 0.001 sec ( 2.7%) +One electron gradient .... 0.004 sec ( 18.6%) +Two electron gradient .... 0.016 sec ( 73.3%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 11.5 MB +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (2022 redundants) done +Validating the new internal coordinates .... (2022 redundants) done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 3 +Number of internal coordinates .... 6 +Current Energy .... -75.921275118 Eh +Current gradient norm .... 0.000432162 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.450 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.999999682 +Lowest eigenvalues of augmented Hessian: + -0.000000211 0.050494306 0.393788138 981.904438324 999.710515993 +Length of the computed step .... 0.000796922 +The final length of the internal step .... 0.000796922 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0003253419 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0001655570 RMS(Int)= 0.0003253419 +Imposing constraints: + Iter 0: RMS(Cart)= 0.0000001443 RMS(Int)= 0.0000002512 +CONVERGED +done +Storing new coordinates .... done +The predicted energy change is .... -0.000000106 +Previously predicted energy change .... -0.000002849 +Actually observed energy change .... -0.000002384 +Ratio of predicted to observed change .... 0.836700378 +New trust radius .... 0.675000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0000023835 0.0000050000 YES + RMS gradient 0.0001163100 0.0001000000 NO + MAX gradient 0.0002549209 0.0003000000 YES + RMS step 0.0003253419 0.0020000000 YES + MAX step 0.0006674616 0.0040000000 YES + ........................................................ + Max(Bonds) 0.0004 Max(Angles) 0.00 + Max(Dihed) 0.00 Max(Improp) 0.00 + --------------------------------------------------------------------- + + The step convergence is overachieved with + reasonable convergence on the gradient + Convergence will therefore be signaled now + + + ***********************HURRAY******************** + *** THE OPTIMIZATION HAS CONVERGED *** + ************************************************* + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + + --- Optimized Parameters --- + (Angstroem and degrees) + + Definition OldVal dE/dq Step FinalVal + ---------------------------------------------------------------------------- + 1. B(H 1,O 0) 0.9776 -0.000260 0.0004 0.9780 + 2. B(H 2,O 0) 3.5867 0.000020 -0.0000 3.5867 C + 3. B(H 2,H 1) 4.2271 -0.000077 0.0002 4.2273 + 4. A(H 1,O 0,H 2) 125.26 0.000071 -0.00 125.26 + 5. A(O 0,H 1,H 2) 43.85 -0.000036 -0.00 43.85 + 6. A(O 0,H 2,H 1) 10.89 -0.000035 0.00 10.89 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 7.856 %) +Internal coordinates : 0.000 s ( 0.402 %) +B/P matrices and projection : 0.000 s ( 2.908 %) +Hessian update/contruction : 0.002 s (48.624 %) +Making the step : 0.000 s ( 1.144 %) +Converting the step to Cartesian: 0.000 s ( 0.804 %) +Storing new data : 0.001 s (16.641 %) +Checking convergence : 0.000 s ( 0.804 %) +Final printing : 0.001 s (20.786 %) +Total time : 0.003 s + ******************************************************* + *** FINAL ENERGY EVALUATION AT THE STATIONARY POINT *** + *** (AFTER 3 CYCLES) *** + ******************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + O 0.172918 -1.537768 -0.004254 + H 1.118548 -1.787212 -0.004254 + H -1.082033 1.822184 -0.004254 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 O 8.0000 0 15.999 0.326767 -2.905960 -0.008039 + 1 H 1.0000 0 1.008 2.113749 -3.377342 -0.008039 + 2 H 1.0000 0 1.008 -2.044747 3.443429 -0.008039 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + H 1 0 0 0.977977023471 0.00000000 0.00000000 + H 1 2 0 3.586666625835 125.25804712 0.00000000 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + H 1 0 0 1.848108739628 0.00000000 0.00000000 + H 1 2 0 6.777817656503 125.25804712 0.00000000 + +--------------------- +BASIS SET INFORMATION +--------------------- +There are 2 groups of distinct atoms + + Group 1 Type O : 18s5p2d contracted to 4s3p2d pattern {8811/311/11} + Group 2 Type H : 5s2p contracted to 3s2p pattern {311/11} + +Atom 0O basis set group => 1 +Atom 1H basis set group => 2 +Atom 2H basis set group => 2 + +------------------------- +BASIS SET IN INPUT FORMAT +------------------------- + + # Basis set for element : H + NewGTO H + S 3 + 1 13.0100000000 0.0334987264 + 2 1.9620000000 0.2348008012 + 3 0.4446000000 0.8136829579 + S 1 + 1 0.1220000000 1.0000000000 + S 1 + 1 0.0297400000 1.0000000000 + P 1 + 1 0.7270000000 1.0000000000 + P 1 + 1 0.1410000000 1.0000000000 + end; + + # Basis set for element : O + NewGTO O + S 8 + 1 11720.0000000000 0.0007096459 + 2 1759.0000000000 0.0054672723 + 3 400.8000000000 0.0278231186 + 4 113.7000000000 0.1047477397 + 5 37.0300000000 0.2829208464 + 6 13.2700000000 0.4484952387 + 7 5.0250000000 0.2708168852 + 8 1.0130000000 0.0154502916 + S 8 + 1 11720.0000000000 -0.0003144434 + 2 1759.0000000000 -0.0024821377 + 3 400.8000000000 -0.0123163554 + 4 113.7000000000 -0.0505389173 + 5 37.0300000000 -0.1393849033 + 6 13.2700000000 -0.3250774948 + 7 5.0250000000 -0.2298483076 + 8 1.0130000000 1.0953793468 + S 1 + 1 0.3023000000 1.0000000000 + S 1 + 1 0.0789600000 1.0000000000 + P 3 + 1 17.7000000000 0.0626791663 + 2 3.8540000000 0.3335365659 + 3 1.0460000000 0.7412396416 + P 1 + 1 0.2753000000 1.0000000000 + P 1 + 1 0.0685600000 1.0000000000 + D 1 + 1 1.1850000000 1.0000000000 + D 1 + 1 0.3320000000 1.0000000000 + end; + + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA STARTUP CALCULATIONS +------------------------------------------------------------------------------ +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021, v3 2022-2024 +------------------------------------------------------------------------------ + + +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 3 +Number of basis functions ... 47 +Number of shells ... 25 +Maximum angular momentum ... 2 +Integral batch strategy ... SHARK/LIBINT Hybrid +RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) +Printlevel ... 1 +Contraction scheme used ... PARTIAL GENERAL contraction +Prescreening option ... SCHWARTZ + Thresh ... 2.500e-11 + Tcut ... 2.500e-12 + Tpresel ... 2.500e-12 +Coulomb Range Separation ... NOT USED +Exchange Range Separation ... NOT USED +Multipole approximations ... NOT USED +Finite Nucleus Model ... NOT USED +CABS basis ... NOT available +Auxiliary Coulomb fitting basis ... NOT available +Auxiliary J/K fitting basis ... NOT available +Auxiliary Correlation fitting basis ... NOT available +Auxiliary 'external' fitting basis ... NOT available + +Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 25 +Save PGC pre-screening integrals ... done ( 0.0 sec) Dimension = 25 +Calculate PGC overlap integrals ... done ( 0.0 sec) Dimension = 19 +Calculating pre-screening integrals (ORCA) ... done ( 0.1 sec) Dimension = 19 +Check shell pair data ... done ( 0.0 sec) +Shell pair information +Shell pair cut-off parameter TPreSel ... 2.5e-12 +Total number of shell pairs ... 325 +Shell pairs after pre-screening ... 318 +Total number of primitive shell pairs ... 505 +Primitive shell pairs kept ... 458 + la=0 lb=0: 136 shell pairs + la=1 lb=0: 105 shell pairs + la=1 lb=1: 28 shell pairs + la=2 lb=0: 32 shell pairs + la=2 lb=1: 14 shell pairs + la=2 lb=2: 3 shell pairs + +Calculating one electron integrals ... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 5.634250618701 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 3.318e-03 +Time for diagonalization ... 0.000 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.001 sec +Total time needed ... 0.005 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit +Diffuse basis detected: some atoms will have their outermost + angular grid increased by 1. + +Total number of grid points ... 13614 +Total number of batches ... 214 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4538 + +--------------------- +SHARK GRID GENERATION +--------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit +Diffuse basis detected: some atoms will have their outermost + angular grid increased by 1. +Steep s-basis detected: some atoms will have their radial + grid points doubled. + +Total number of grid points ... 20174 +Total number of batches ... 317 +Average number of points per batch ... 63 +Average number of grid points per atom ... 6725 +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 0.3 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 11.4 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + ORCA GUESS + Start orbitals & Density for SCF / CASSCF +------------------------------------------------------------------------------- + +------------ +SCF SETTINGS +------------ +Hamiltonian: + Ab initio Hamiltonian Method .... Hartree-Fock(GTOs) + + +General Settings: + Integral files IntName .... ho-h_cas_aDZ_scanSA + Hartree-Fock type HFTyp .... CASSCF + Total Charge Charge .... 0 + Multiplicity Mult .... 1 + Number of Electrons NEL .... 10 + Basis Dimension Dim .... 41 + Nuclear Repulsion ENuc .... 5.6342506187 Eh + +--------------------- +INITIAL GUESS: MOREAD +--------------------- +Guess MOs are being read from file: ho-h_cas_aDZ_scanSA.gbw +Input Geometry matches current geometry (good) +Input basis set matches current basis set (good) +Occupation numbers will be reassigned to an Aufbau configuration +MOs were renormalized +Gram-Schmidt orthogonalization of all MOs with pivot on actives + ------------------ + INITIAL GUESS DONE ( 0.0 sec) + ------------------ + **** ENERGY FILE WAS UPDATED (ho-h_cas_aDZ_scanSA.en.tmp) **** +Finished Guess after 0.3 sec +Maximum memory used throughout the entire GUESS-calculation: 3.6 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + ORCA-CASSCF +------------------------------------------------------------------------------- + +Setting up the integral package ... Building the CAS space ... done (35 configurations for Mult=3) +Building the CAS space ... done (45 configurations for Mult=1) + +SYSTEM-SPECIFIC SETTINGS: +Number of active electrons ... 6 +Number of active orbitals ... 5 +Total number of electrons ... 10 +Total number of orbitals ... 41 + +Determined orbital ranges: + Internal 0 - 1 ( 2 orbitals) + Active 2 - 6 ( 5 orbitals) + External 7 - 40 ( 34 orbitals) +Number of rotation parameters ... 248 + +CI-STEP: +CI strategy ... General CI +Number of multiplicity blocks ... 2 +BLOCK 0 WEIGHT= 0.5000 + Multiplicity ... 3 + #(Configurations) ... 35 + #(CSFs) ... 45 + #(Roots) ... 1 + ROOT=0 WEIGHT= 0.500000 + +BLOCK 1 WEIGHT= 0.5000 + Multiplicity ... 1 + #(Configurations) ... 45 + #(CSFs) ... 50 + #(Roots) ... 2 + ROOT=0 WEIGHT= 0.250000 + ROOT=1 WEIGHT= 0.250000 + + PrintLevel ... 1 + N(GuessMat) ... 2048 + MaxDim(CI) ... 10 + MaxIter(CI) ... 64 + Energy Tolerance CI ... 2.50e-09 + Residual Tolerance CI ... 2.50e-09 + Shift(CI) ... 1.00e-04 + +INTEGRAL-TRANSFORMATION-STEP: + Algorithm ... EXACT + +ORBITAL-IMPROVEMENT-STEP: + Algorithm ... SuperCI(PT) + Default Parametrization ... CAYLEY + Act-Act rotations ... depends on algorithm used + + Note: SuperCI(PT) will ignore FreezeIE, FreezeAct and FreezeGrad. In general Default settings are encouraged. + In conjunction with ShiftUp, ShiftDn or GradScaling the performance of SuperCI(PT) is less optimal. + + MaxRot ... 2.00e-01 + Max. no of vectors (DIIS) ... 15 + DThresh (cut-off) metric ... 1.00e-06 + Switch step at gradient ... 3.00e-02 + Switch step at iteration ... 50 + Switch step to ... SuperCI(PT) + +SCF-SETTINGS: + Incremental ... on + RIJCOSX approximation ... off + RI-JK approximation ... off + AO integral handling ... DIRECT + Integral Neglect Thresh ... 2.50e-11 + Primitive cutoff TCut ... 2.50e-12 + Energy convergence tolerance ... 2.50e-08 + Orbital gradient convergence ... 2.50e-04 + Max. number of iterations ... 75 + + +FINAL ORBITALS: + Active Orbitals ... natural + Internal Orbitals ... canonical + External Orbitals ... canonical + +------------------ +CAS-SCF ITERATIONS +------------------ + + +MACRO-ITERATION 1: + --- Inactive Energy E0 = -64.72666762 Eh +CI-ITERATION 0: + -75.921765989 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.921725882 0.000000000000 ( 0.00) + -75.919841421 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + + <<<<<<<<<<<<<<<<<>>>>>>>>>>>>>>>>> + +BLOCK 0 MULT= 3 NROOTS= 1 +ROOT 0: E= -75.9217659888 Eh + 0.98693 [ 34]: 22110 + 0.01122 [ 3]: 02112 + +BLOCK 1 MULT= 1 NROOTS= 2 +ROOT 0: E= -75.9217258817 Eh + 0.98686 [ 43]: 22110 + 0.01122 [ 5]: 02112 +ROOT 1: E= -75.9198414209 Eh 0.051 eV 413.6 cm**-1 + 0.98386 [ 38]: 21210 + 0.01120 [ 2]: 01212 + 0.00280 [ 44]: 22200 + + <<<<<<<<<<<<<<<<<>>>>>>>>>>>>>>>>> + + E(CAS)= -75.921274820 Eh DE= 0.000000e+00 + --- Energy gap subspaces: Ext-Act = -0.635 Act-Int = 0.368 + N(occ)= 1.97608 1.75016 1.24990 0.99958 0.02429 + ||g|| = 5.431638e-03 Max(G)= -5.135484e-03 Rot=6,0 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.000474853 Max(X)(2,1) = -0.000393414 + --- SFit(Active Orbitals) + +MACRO-ITERATION 2: + --- Inactive Energy E0 = -64.72617965 Eh +CI-ITERATION 0: + -75.921765950 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.921725849 0.000000000000 ( 0.00) + -75.919843016 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.921275191 Eh DE= -3.710709e-07 + --- Energy gap subspaces: Ext-Act = -0.635 Act-Int = 0.367 + N(occ)= 1.97608 1.75016 1.24990 0.99958 0.02428 + ||g|| = 4.569771e-04 Max(G)= -1.966439e-04 Rot=6,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.000161499 Max(X)(28,6) = -0.000070766 + --- SFit(Active Orbitals) + +MACRO-ITERATION 3: + --- Inactive Energy E0 = -64.72625533 Eh +CI-ITERATION 0: + -75.921766116 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.921726015 0.000000000000 ( 0.00) + -75.919842577 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.921275206 Eh DE= -1.491004e-08 + --- Energy gap subspaces: Ext-Act = -0.635 Act-Int = 0.367 + N(occ)= 1.97608 1.75016 1.24990 0.99958 0.02428 + ||g|| = 1.891717e-04 Max(G)= -1.322670e-04 Rot=6,1 + ---- THE CAS-SCF ENERGY HAS CONVERGED ---- + ---- THE CAS-SCF GRADIENT HAS CONVERGED ---- + --- FINALIZING ORBITALS --- + ---- DOING ONE FINAL ITERATION FOR PRINTING ---- + --- Canonicalize Internal Space + --- Canonicalize External Space + +MACRO-ITERATION 4: + --- Inactive Energy E0 = -64.72625533 Eh + --- All densities will be recomputed +CI-ITERATION 0: + -75.921766116 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.921726015 0.000000000000 ( 0.00) + -75.919842577 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.921275206 Eh DE= -4.263256e-14 + --- Energy gap subspaces: Ext-Act = -0.635 Act-Int = 0.367 + N(occ)= 1.97608 1.75016 1.24990 0.99958 0.02428 + ||g|| = 1.891717e-04 Max(G)= 1.322671e-04 Rot=6,1 +-------------- +CASSCF RESULTS +-------------- + +Final CASSCF energy : -75.921275206 Eh -2065.9229 eV + +---------------- +ORBITAL ENERGIES +---------------- + + NO OCC E(Eh) E(eV) + 0 2.0000 -20.630414 -561.3821 + 1 2.0000 -1.165270 -31.7086 + 2 1.9761 -0.797858 -21.7108 + 3 1.7502 -0.467651 -12.7254 + 4 1.2499 -0.323742 -8.8095 + 5 0.9996 -0.178815 -4.8658 + 6 0.0243 0.688500 18.7350 + 7 0.0000 0.053558 1.4574 + 8 0.0000 0.091231 2.4825 + 9 0.0000 0.193432 5.2636 + 10 0.0000 0.193748 5.2722 + 11 0.0000 0.221080 6.0159 + 12 0.0000 0.263122 7.1599 + 13 0.0000 0.317310 8.6344 + 14 0.0000 0.324460 8.8290 + 15 0.0000 0.372089 10.1251 + 16 0.0000 0.399867 10.8809 + 17 0.0000 0.458238 12.4693 + 18 0.0000 0.471056 12.8181 + 19 0.0000 0.763296 20.7703 + 20 0.0000 0.800931 21.7945 + 21 0.0000 0.975392 26.5418 + 22 0.0000 0.986497 26.8439 + 23 0.0000 1.111880 30.2558 + 24 0.0000 1.124334 30.5947 + 25 0.0000 1.246783 33.9267 + 26 0.0000 1.398451 38.0538 + 27 0.0000 1.400015 38.0963 + 28 0.0000 1.675603 45.5955 + 29 0.0000 1.809091 49.2279 + 30 0.0000 1.811904 49.3044 + 31 0.0000 1.858082 50.5610 + 32 0.0000 2.019959 54.9659 + 33 0.0000 2.046523 55.6887 + 34 0.0000 2.423293 65.9412 + 35 0.0000 2.771235 75.4091 + 36 0.0000 3.533004 96.1379 + 37 0.0000 3.538176 96.2787 + 38 0.0000 3.643422 99.1425 + 39 0.0000 3.659059 99.5681 + 40 0.0000 4.075932 110.9117 + + +--------------------------------------------- +CAS-SCF STATES FOR BLOCK 0 MULT= 3 NROOTS= 1 +--------------------------------------------- + +ROOT 0: E= -75.9217661158 Eh + 0.98693 [ 34]: 22110 + 0.01122 [ 3]: 02112 + + +--------------------------------------------- +CAS-SCF STATES FOR BLOCK 1 MULT= 1 NROOTS= 2 +--------------------------------------------- + +ROOT 0: E= -75.9217260154 Eh + 0.98686 [ 43]: 22110 + 0.01122 [ 5]: 02112 +ROOT 1: E= -75.9198425771 Eh 0.051 eV 413.4 cm**-1 + 0.98386 [ 38]: 21210 + 0.01120 [ 2]: 01212 + 0.00280 [ 44]: 22200 + + +----------------------------- +SA-CASSCF TRANSITION ENERGIES +------------------------------ + +LOWEST ROOT (ROOT 0 ,MULT 3) = -75.921766116 Eh -2065.936 eV + +STATE ROOT MULT DE/a.u. DE/eV DE/cm**-1 + 1: 0 1 0.000040 0.001 8.8 + 2: 1 1 0.001924 0.052 422.2 + + +-------------- +DENSITY MATRIX +-------------- + + 0 1 2 3 4 + 0 1.976082 -0.000000 -0.000000 -0.000000 0.000000 + 1 -0.000000 1.750157 0.000000 0.000000 0.000000 + 2 -0.000000 0.000000 1.249902 -0.000000 -0.000000 + 3 -0.000000 0.000000 -0.000000 0.999580 -0.000000 + 4 0.000000 0.000000 -0.000000 -0.000000 0.024279 +Trace of the electron density: 6.000000 +Extracting Spin-Density from 2-RDM (MULT=3) ... done +Extracting Spin-Density from 2-RDM (MULT=1) ... done + +------------------- +SPIN-DENSITY MATRIX +------------------- + + 0 1 2 3 4 + 0 0.000473 0.000001 0.000000 0.000083 -0.017316 + 1 0.000001 0.000092 -0.000000 0.006704 0.000004 + 2 0.000000 -0.000000 0.499008 -0.000000 -0.000000 + 3 0.000083 0.006704 -0.000000 0.499908 0.000038 + 4 -0.017316 0.000004 -0.000000 0.000038 0.000519 +Trace of the spin density: 1.000000 + +----------------- +ENERGY COMPONENTS +----------------- + +One electron energy : -115.626566129 Eh -3146.3588 eV +Two electron energy : 34.071040304 Eh 927.1201 eV +Nuclear repulsion energy : 5.634250619 Eh 153.3158 eV + ---------------- + -75.921275206 + +Kinetic energy : 75.858242019 Eh 2064.2077 eV +Potential energy : -151.779517225 Eh -4130.1306 eV +Virial ratio : -2.000830934 + ---------------- + -75.921275206 + +Core energy : -64.726255331 Eh -1761.2909 eV + + +---------------------------- +LOEWDIN ORBITAL-COMPOSITIONS +---------------------------- + + 0 1 2 3 4 5 + -20.63041 -1.16527 -0.79786 -0.46765 -0.32374 -0.17881 + 2.00000 2.00000 1.97608 1.75016 1.24990 0.99958 + -------- -------- -------- -------- -------- -------- + 0 O s 99.5 76.2 2.6 0.0 0.0 0.0 + 0 O pz 0.0 0.0 0.0 0.0 93.9 0.0 + 0 O px 0.0 8.8 59.5 6.1 0.0 0.1 + 0 O py 0.0 0.6 4.1 87.2 0.0 0.5 + 0 O dz2 0.0 0.0 0.4 0.0 0.0 0.0 + 0 O dx2y2 0.0 0.0 0.8 0.0 0.0 0.0 + 0 O dxy 0.0 0.0 0.3 0.0 0.0 0.0 + 1 H s 0.1 4.7 29.8 0.0 0.0 0.1 + 1 H pz 0.0 0.0 0.0 0.0 6.1 0.0 + 1 H px 0.4 9.0 2.4 0.4 0.0 0.0 + 1 H py 0.0 0.6 0.2 6.2 0.0 0.0 + 2 H s 0.0 0.1 0.0 0.1 0.0 99.2 + + 6 7 8 9 10 11 + 0.68850 0.05356 0.09123 0.19343 0.19375 0.22108 + 0.02428 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 O s 7.1 0.4 0.0 0.8 0.0 2.5 + 0 O pz 0.0 0.0 0.0 0.0 92.0 0.0 + 0 O px 37.2 0.1 0.3 73.2 0.0 10.3 + 0 O py 2.6 0.6 0.2 15.5 0.0 60.2 + 0 O dz2 2.1 0.1 0.0 0.3 0.0 0.1 + 0 O dxz 0.0 0.0 0.0 0.0 0.2 0.0 + 0 O dx2y2 4.4 0.1 0.0 1.0 0.0 0.2 + 0 O dxy 1.4 0.0 0.0 0.1 0.0 0.3 + 1 H s 34.8 94.2 2.7 1.2 0.0 0.8 + 1 H pz 0.0 0.0 0.0 0.0 3.1 0.0 + 1 H px 9.6 0.9 0.1 0.5 0.0 0.1 + 1 H py 0.7 0.0 0.1 1.0 0.0 4.0 + 2 H s 0.0 3.3 94.9 0.1 0.0 0.4 + 2 H pz 0.0 0.0 0.0 0.0 4.7 0.0 + 2 H px 0.0 0.1 0.3 5.0 0.0 1.5 + 2 H py 0.0 0.2 1.4 1.3 0.0 19.6 + + 12 13 14 15 16 17 + 0.26312 0.31731 0.32446 0.37209 0.39987 0.45824 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 O s 77.5 0.0 2.5 6.5 0.0 3.6 + 0 O pz 0.0 3.2 0.0 0.0 7.7 0.0 + 0 O px 2.5 0.0 6.4 1.7 0.0 2.1 + 0 O py 4.5 0.0 0.1 2.8 0.0 16.1 + 0 O dz2 0.6 0.0 0.2 0.2 0.0 0.2 + 0 O dxz 0.0 0.2 0.0 0.0 8.1 0.0 + 0 O dyz 0.0 0.1 0.0 0.0 0.5 0.0 + 0 O dx2y2 2.0 0.0 0.4 1.3 0.0 0.2 + 0 O dxy 0.5 0.0 0.0 3.5 0.0 4.5 + 1 H s 1.7 0.0 0.6 0.5 0.0 1.2 + 1 H pz 0.0 5.7 0.0 0.0 79.2 0.0 + 1 H px 1.9 0.0 0.7 2.9 0.0 0.4 + 1 H py 0.3 0.0 0.1 41.5 0.0 38.6 + 2 H s 0.2 0.0 0.0 1.0 0.0 2.1 + 2 H pz 0.0 90.8 0.0 0.0 4.6 0.0 + 2 H px 6.3 0.0 77.2 4.7 0.0 2.5 + 2 H py 2.0 0.0 11.8 33.5 0.0 28.5 + + 18 19 20 21 22 23 + 0.47106 0.76330 0.80093 0.97539 0.98650 1.11188 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 O s 5.7 4.3 2.8 0.0 0.1 0.0 + 0 O pz 0.0 0.0 0.0 0.0 0.0 4.9 + 0 O px 3.3 1.6 1.5 0.0 0.1 0.0 + 0 O py 1.2 0.2 0.3 0.0 0.2 0.0 + 0 O dz2 0.2 4.8 0.1 0.0 74.9 0.0 + 0 O dxz 0.0 0.0 0.0 6.2 0.0 76.3 + 0 O dyz 0.0 0.0 0.0 93.7 0.0 5.0 + 0 O dx2y2 0.3 4.2 5.0 0.0 17.8 0.0 + 0 O dxy 0.2 1.1 1.6 0.0 3.5 0.0 + 1 H s 4.4 55.7 18.8 0.0 0.0 0.0 + 1 H pz 0.0 0.0 0.0 0.0 0.0 13.7 + 1 H px 79.6 1.0 0.3 0.0 0.0 0.0 + 1 H py 1.1 0.1 0.6 0.0 0.1 0.0 + 2 H s 0.2 26.8 68.7 0.0 2.3 0.0 + 2 H px 2.4 0.1 0.1 0.0 0.2 0.0 + 2 H py 1.5 0.1 0.1 0.0 0.7 0.0 + + 24 25 26 27 28 29 + 1.12433 1.24678 1.39845 1.40001 1.67560 1.80909 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 O s 0.1 3.3 0.0 0.0 28.3 0.0 + 0 O pz 0.0 0.0 94.8 0.0 0.0 0.1 + 0 O px 1.1 29.3 0.0 5.7 30.7 0.0 + 0 O py 4.0 2.0 0.0 89.1 2.6 0.0 + 0 O dz2 0.4 9.8 0.0 0.0 4.4 0.0 + 0 O dxz 0.0 0.0 2.0 0.0 0.0 0.1 + 0 O dyz 0.0 0.0 0.1 0.0 0.0 0.0 + 0 O dx2y2 21.7 25.1 0.0 0.8 10.7 0.0 + 0 O dxy 58.9 14.1 0.0 1.1 2.8 0.0 + 1 H s 0.1 12.4 0.0 0.0 15.2 0.0 + 1 H pz 0.0 0.0 3.1 0.0 0.0 0.2 + 1 H px 1.1 2.8 0.0 0.2 4.2 0.0 + 1 H py 12.6 0.8 0.0 3.1 0.1 0.0 + 2 H s 0.0 0.2 0.0 0.0 0.0 0.0 + 2 H pz 0.0 0.0 0.0 0.0 0.0 99.7 + 2 H py 0.1 0.1 0.0 0.0 0.9 0.0 + + 30 31 32 33 34 35 + 1.81190 1.85808 2.01996 2.04652 2.42329 2.77123 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 O s 0.0 0.3 0.0 0.0 24.7 41.6 + 0 O pz 0.0 0.0 3.3 0.0 0.0 0.0 + 0 O px 0.2 0.5 0.0 0.1 5.3 8.9 + 0 O py 0.0 0.4 0.0 3.6 0.3 0.6 + 0 O dz2 0.0 0.2 0.0 0.0 0.6 7.7 + 0 O dxz 0.0 0.0 9.3 0.0 0.0 0.0 + 0 O dyz 0.0 0.0 0.7 0.0 0.0 0.0 + 0 O dx2y2 0.1 0.1 0.0 2.4 1.3 17.0 + 0 O dxy 0.0 0.2 0.0 7.4 0.5 5.3 + 1 H s 0.2 0.1 0.0 0.0 0.3 12.9 + 1 H pz 0.0 0.0 86.6 0.0 0.0 0.0 + 1 H px 0.0 0.5 0.0 4.9 62.6 5.6 + 1 H py 0.1 3.4 0.0 77.4 4.2 0.4 + 2 H s 0.0 0.1 0.0 0.1 0.0 0.0 + 2 H pz 0.0 0.0 0.2 0.0 0.0 0.0 + 2 H px 85.4 13.8 0.0 0.2 0.0 0.0 + 2 H py 13.9 80.4 0.0 3.9 0.0 0.0 + + 36 37 38 39 40 + 3.53300 3.53818 3.64342 3.65906 4.07593 + 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- + 0 O s 0.0 0.0 0.0 0.0 9.4 + 0 O pz 0.0 0.0 0.2 0.0 0.0 + 0 O px 0.0 0.0 0.0 0.0 3.6 + 0 O py 0.0 0.0 0.0 0.2 0.3 + 0 O dz2 0.0 75.9 0.0 0.1 16.6 + 0 O dxz 6.3 0.0 91.5 0.0 0.0 + 0 O dyz 93.7 0.0 6.1 0.0 0.0 + 0 O dx2y2 0.0 19.3 0.0 23.2 40.7 + 0 O dxy 0.0 4.7 0.0 74.2 13.8 + 1 H s 0.0 0.0 0.0 0.0 7.3 + 1 H pz 0.0 0.0 2.2 0.0 0.0 + 1 H px 0.0 0.0 0.0 0.1 7.8 + 1 H py 0.0 0.0 0.0 2.2 0.5 + +---------------------------- +LOEWDIN REDUCED ACTIVE MOs +---------------------------- + + 0 1 2 3 4 5 + -20.63041 -1.16527 -0.79786 -0.46765 -0.32374 -0.17881 + 2.00000 2.00000 1.97608 1.75016 1.24990 0.99958 + -------- -------- -------- -------- -------- -------- + 0 O s 99.5 76.2 2.6 0.0 0.0 0.0 + 0 O pz 0.0 0.0 0.0 0.0 93.9 0.0 + 0 O px 0.0 8.8 59.5 6.1 0.0 0.1 + 0 O py 0.0 0.6 4.1 87.2 0.0 0.5 + 1 H s 0.1 4.7 29.8 0.0 0.0 0.1 + 1 H pz 0.0 0.0 0.0 0.0 6.1 0.0 + 1 H px 0.4 9.0 2.4 0.4 0.0 0.0 + 1 H py 0.0 0.6 0.2 6.2 0.0 0.0 + 2 H s 0.0 0.1 0.0 0.1 0.0 99.2 + + 6 7 8 9 10 11 + 0.68850 0.05356 0.09123 0.19343 0.19375 0.22108 + 0.02428 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 O s 7.1 0.4 0.0 0.8 0.0 2.5 + 0 O pz 0.0 0.0 0.0 0.0 92.0 0.0 + 0 O px 37.2 0.1 0.3 73.2 0.0 10.3 + 0 O py 2.6 0.6 0.2 15.5 0.0 60.2 + 1 H s 34.8 94.2 2.7 1.2 0.0 0.8 + 1 H px 9.6 0.9 0.1 0.5 0.0 0.1 + 2 H s 0.0 3.3 94.9 0.1 0.0 0.4 + 2 H py 0.0 0.2 1.4 1.3 0.0 19.6 + +------------------------------------------------------------------------------ + ORCA POPULATION ANALYSIS +------------------------------------------------------------------------------ +Input electron density ... ho-h_cas_aDZ_scanSA.scfp +Input spin density ... ho-h_cas_aDZ_scanSA.scfr +BaseName (.gbw .S,...) ... ho-h_cas_aDZ_scanSA + + ******************************** + * MULLIKEN POPULATION ANALYSIS * + ******************************** + +------------------------------------------ +MULLIKEN ATOMIC CHARGES AND SPIN DENSITIES +------------------------------------------ + 0 O : -0.191072 0.514523 + 1 H : 0.191898 -0.014961 + 2 H : -0.000826 0.500438 +Sum of atomic charges : -0.0000000 +Sum of atomic spin densities: 1.0000000 + +--------------------------------------------------- +MULLIKEN REDUCED ORBITAL CHARGES AND SPIN DENSITIES +--------------------------------------------------- +CHARGE + 0 O s : 3.906134 s : 3.906134 + pz : 1.236563 p : 4.283197 + px : 1.348938 + py : 1.697696 + dz2 : -0.000286 d : 0.001742 + dxz : 0.001230 + dyz : 0.000085 + dx2y2 : -0.000384 + dxy : 0.001098 + 1 H s : 0.735440 s : 0.735440 + pz : 0.012030 p : 0.072662 + px : 0.035302 + py : 0.025329 + 2 H s : 1.000702 s : 1.000702 + pz : -0.000005 p : 0.000124 + px : 0.000007 + py : 0.000122 + +SPIN + 0 O s : 0.003471 s : 0.003471 + pz : 0.493682 p : 0.510379 + px : 0.015892 + py : 0.000805 + dz2 : 0.000028 d : 0.000673 + dxz : 0.000491 + dyz : 0.000034 + dx2y2 : 0.000090 + dxy : 0.000030 + 1 H s : -0.019970 s : -0.019970 + pz : 0.004803 p : 0.005008 + px : 0.000180 + py : 0.000026 + 2 H s : 0.500420 s : 0.500420 + pz : -0.000002 p : 0.000018 + px : -0.000000 + py : 0.000020 + + + ******************************* + * LOEWDIN POPULATION ANALYSIS * + ******************************* + +----------------------------------------- +LOEWDIN ATOMIC CHARGES AND SPIN DENSITIES +----------------------------------------- + 0 O : 0.133323 0.481821 + 1 H : -0.138098 0.021704 + 2 H : 0.004775 0.496475 + +-------------------------------------------------- +LOEWDIN REDUCED ORBITAL CHARGES AND SPIN DENSITIES +-------------------------------------------------- +CHARGE + 0 O s : 3.568840 s : 3.568840 + pz : 1.173595 p : 4.266941 + px : 1.467886 + py : 1.625460 + dz2 : 0.007662 d : 0.030896 + dxz : 0.000276 + dyz : 0.000019 + dx2y2 : 0.017148 + dxy : 0.005791 + 1 H s : 0.692190 s : 0.692190 + pz : 0.076007 p : 0.445908 + px : 0.244867 + py : 0.125034 + 2 H s : 0.994407 s : 0.994407 + pz : 0.000004 p : 0.000818 + px : 0.000118 + py : 0.000696 + +SPIN + 0 O s : 0.000869 s : 0.000869 + pz : 0.468544 p : 0.481915 + px : 0.010184 + py : 0.003187 + dz2 : -0.000278 d : -0.000962 + dxz : 0.000110 + dyz : 0.000008 + dx2y2 : -0.000608 + dxy : -0.000195 + 1 H s : -0.010304 s : -0.010304 + pz : 0.030345 p : 0.032008 + px : 0.001498 + py : 0.000165 + 2 H s : 0.496414 s : 0.496414 + pz : 0.000002 p : 0.000061 + px : 0.000002 + py : 0.000057 + + + ***************************** + * MAYER POPULATION ANALYSIS * + ***************************** + + NA - Mulliken gross atomic population + ZA - Total nuclear charge + QA - Mulliken gross atomic charge + VA - Mayer's total valence + BVA - Mayer's bonded valence + FA - Mayer's free valence + + ATOM NA ZA QA VA BVA FA + 0 O 8.1911 8.0000 -0.1911 2.2966 0.8932 1.4034 + 1 H 0.8081 1.0000 0.1919 0.9560 0.8943 0.0617 + 2 H 1.0008 1.0000 -0.0008 1.0000 -0.0008 1.0008 + + Mayer bond orders larger than 0.100000 +B( 0-O , 1-H ) : 0.8941 + +------------------ +MOLECULAR ORBITALS +------------------ + 0 1 2 3 4 5 + -20.63041 -1.16527 -0.79786 -0.46765 -0.32374 -0.17881 + 2.00000 2.00000 1.97608 1.75016 1.24990 0.99958 + -------- -------- -------- -------- -------- -------- + 0O 1s 1.001290 -0.000683 0.002295 -0.000030 0.000000 0.000152 + 0O 2s 0.001365 0.486210 0.097716 -0.000021 -0.000000 0.004327 + 0O 3s -0.006813 0.542084 -0.041980 0.000492 -0.000000 0.007208 + 0O 4s -0.003284 0.068583 -0.033450 0.002566 -0.000000 0.007445 + 0O 1pz 0.000000 0.000000 -0.000000 0.000046 0.668825 0.000001 + 0O 1px -0.000070 -0.176096 0.489098 -0.166888 0.000012 0.000857 + 0O 1py 0.000021 0.046311 -0.128837 -0.633012 0.000045 0.022119 + 0O 2pz 0.000000 0.000000 -0.000000 0.000032 0.447233 0.000001 + 0O 2px -0.002582 -0.126833 0.217765 -0.114805 0.000008 0.002083 + 0O 2py 0.000673 0.033436 -0.057207 -0.436148 0.000030 0.014694 + 0O 3pz 0.000000 0.000000 -0.000000 0.000004 0.045678 0.000000 + 0O 3px -0.001147 0.000199 0.026725 -0.013557 0.000001 -0.000226 + 0O 3py 0.000372 -0.000595 -0.008515 -0.057467 0.000003 0.005226 + 0O 1dz2 -0.000182 0.000758 -0.011811 0.000004 -0.000000 0.000287 + 0O 1dxz -0.000000 -0.000000 -0.000000 0.000001 0.012093 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-0.652148 -0.010412 0.593062 + 1H 1s -0.128638 0.129570 0.000001 -0.066191 0.018235 2.427875 + 1H 2s 0.405163 0.328926 0.000002 -0.115330 1.552179 5.215214 + 1H 3s 0.033158 -0.042293 -0.000001 0.046784 0.259379 0.466724 + 1H 1pz -0.000000 0.000001 -1.353878 -0.000021 -0.000000 -0.000000 + 1H 1px -0.010211 0.062511 -0.000005 0.342770 1.086731 -1.038465 + 1H 1py -0.039614 0.255534 -0.000020 1.288029 -0.281705 0.279964 + 1H 2pz -0.000000 -0.000000 0.148755 0.000002 0.000000 -0.000000 + 1H 2px -0.062904 -0.093144 -0.000000 0.004202 -1.089932 -1.510185 + 1H 2py 0.037175 0.145052 0.000004 -0.251759 0.277714 0.385704 + 2H 1s -0.002659 -0.022517 -0.000001 0.054675 -0.007134 -0.009734 + 2H 2s 0.004447 0.012776 0.000001 -0.094035 0.023581 0.018053 + 2H 3s -0.011253 0.154558 0.000001 -0.067518 -0.044460 -0.062674 + 2H 1pz 0.000001 0.000000 -0.053734 -0.000001 -0.000000 0.000000 + 2H 1px -1.048905 -0.431158 -0.000001 0.061602 0.017683 -0.015089 + 2H 1py -0.422362 1.039298 0.000004 -0.246557 -0.013692 -0.024749 + 2H 2pz -0.000000 -0.000000 0.040990 0.000001 0.000000 -0.000000 + 2H 2px 0.475923 0.241537 0.000001 -0.066259 -0.014996 0.042214 + 2H 2py 0.192770 -0.584172 -0.000004 0.226211 0.007175 0.021952 + 36 37 38 39 40 + 3.53300 3.53818 3.64342 3.65906 4.07593 + 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- + 0O 1s 0.000001 0.008180 0.000000 0.007046 0.299395 + 0O 2s 0.000001 0.014747 0.000001 0.013924 0.535876 + 0O 3s -0.000006 -0.057947 -0.000002 -0.043733 -2.656833 + 0O 4s -0.000004 -0.000939 -0.000002 -0.041217 -1.375496 + 0O 1pz -0.000372 0.000000 -0.029001 0.000001 -0.000000 + 0O 1px -0.000001 -0.009873 -0.000001 -0.011928 -0.215268 + 0O 1py 0.000000 0.005163 -0.000001 -0.024617 0.055288 + 0O 2pz 0.001076 -0.000000 0.112431 -0.000005 0.000000 + 0O 2px -0.000003 -0.015658 0.000001 0.019049 -1.572077 + 0O 2py 0.000001 -0.005892 0.000005 0.103610 0.419344 + 0O 3pz -0.002096 -0.000000 0.227467 -0.000011 0.000000 + 0O 3px -0.000001 -0.022007 0.000001 0.027714 -0.226160 + 0O 3py 0.000000 0.052363 0.000013 0.271673 0.014831 + 0O 1dz2 0.000002 1.018879 0.000002 0.032639 0.620581 + 0O 1dxz 0.292248 -0.000000 -1.160307 0.000056 -0.000000 + 0O 1dyz 1.128373 -0.000002 0.300653 -0.000015 -0.000001 + 0O 1dx2y2 -0.000000 0.508417 -0.000028 -0.585856 -0.964117 + 0O 1dxy 0.000000 -0.252484 -0.000050 -1.046448 0.560411 + 0O 2dz2 -0.000000 -0.497056 -0.000001 -0.013540 0.023999 + 0O 2dxz -0.143684 0.000000 0.664262 -0.000032 0.000000 + 0O 2dyz -0.554791 0.000001 -0.172147 0.000008 0.000001 + 0O 2dx2y2 -0.000001 -0.265001 0.000016 0.329322 -0.015563 + 0O 2dxy 0.000001 0.130965 0.000029 0.608200 -0.002039 + 1H 1s 0.000004 0.033177 0.000001 0.016160 1.643685 + 1H 2s 0.000006 0.026945 0.000002 0.052732 2.174970 + 1H 3s 0.000000 0.019977 0.000002 0.034959 0.133108 + 1H 1pz 0.000112 -0.000000 0.156716 -0.000008 0.000000 + 1H 1px -0.000002 -0.019346 0.000002 0.031440 -1.108103 + 1H 1py 0.000001 0.011578 0.000008 0.160557 0.283635 + 1H 2pz 0.000347 0.000000 -0.436161 0.000021 -0.000000 + 1H 2px -0.000002 -0.007770 -0.000006 -0.129936 -0.792613 + 1H 2py 0.000000 -0.020084 -0.000021 -0.444333 0.241132 + 2H 1s 0.000000 0.020971 0.000000 0.001738 -0.010223 + 2H 2s -0.000000 -0.031767 -0.000001 -0.023263 0.025627 + 2H 3s -0.000000 -0.017061 -0.000002 -0.032295 0.013645 + 2H 1pz -0.009404 0.000000 0.006813 -0.000000 0.000000 + 2H 1px 0.000000 0.016964 0.000000 0.004154 -0.007349 + 2H 1py -0.000000 -0.030493 0.000000 0.008713 0.004054 + 2H 2pz 0.013316 -0.000000 -0.016706 0.000001 -0.000000 + 2H 2px 0.000000 -0.027785 -0.000001 -0.020398 0.024316 + 2H 2py 0.000000 0.053062 0.000001 0.016062 -0.032201 + + + +------------------------------------------------------------- + Forming the transition density ... done in 0.0 sec +------------------------------------------------------------- +Memory for address arrays ... done +Make address arrays ... done +Memory for buffers ... done +Setting up spin-function prototypes ... (MAXOPEN=4) 2 4 6 done +Trivial cases - DOMO's ... done ( 0.0 MB) +Number of open shells ... 2 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Number of open shells ... 4 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Coupling container construction done +Memory for address arrays ... done +Make address arrays ... done +Memory for buffers ... done +Setting up spin-function prototypes ... (MAXOPEN=4) 0 2 4 6 done +Trivial cases - DOMO's ... done ( 0.0 MB) +Number of open shells ... 0 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Number of open shells ... 2 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Number of open shells ... 4 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Coupling container construction done + +-------------- +CASSCF TIMINGS +-------------- + +Total time ... 3.2 sec +Sum of individual times ... 2.8 sec ( 86.5%) + +Calculation of AO operators + F(Core) operator ... 0.0 sec ( 0.8%) + G(Act) operator ... 0.0 sec ( 0.5%) +Calculation of MO transformed quantities + J(MO) operators ... 1.1 sec ( 34.0%) + AO->MO one electron integrals ... 0.0 sec ( 0.0%) +Configuration interaction steps + CI-setup phase ... 0.2 sec ( 6.5%) + CI-solution phase ... 1.4 sec ( 43.7%) + Generation of densities ... 0.0 sec ( 0.2%) +Orbital improvement steps + Orbital gradient ... 0.0 sec ( 0.1%) + O(1) converger ... 0.0 sec ( 0.5%) +CPCM steps + Total CPCM time ... 0.0 sec ( 0.1%) +Properties ... 0.0 sec ( 0.2%) + SOC integral calculation ... 0.0 sec ( 0.0%) + SSC RMEs (incl. integrals) ... 0.0 sec ( 0.0%) + SOC RMEs ... 0.0 sec ( 0.0%) + +Maximum memory used throughout the entire CASSCF-calculation: 30.8 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +------------------------------------------------------------------------------ + ORCA PROPERTY INTEGRAL CALCULATIONS +------------------------------------------------------------------------------ + +GBWName ... ho-h_cas_aDZ_scanSA.gbw +Number of atoms ... 3 +Number of basis functions ... 47 +Max core memory ... 2000 MB + +Dipole integrals ... YES +Quadrupole integrals ... NO +Linear momentum integrals ... NO +Angular momentum integrals ... YES +Higher moments length integrals ... NO +Higher moments velocity integrals ... NO +Kinetic energy integrals ... NO +GIAO right hand sides ... NO +GIAO dipole derivative integrals ... NO +SOC integrals ... NO +EPR diamagnetic integrals (GIAO) ... NO +EPR gauge integrals ... NO +Field gradient integrals ... NO ( 0 nuclei) +Spin-dipole/Fermi contact integrals ... NO ( 0 nuclei) +Contact density integrals ... NO ( 0 nuclei) +Nucleus-orbit integrals ... NO ( 0 nuclei) +Geometric perturbations ... NO ( 3 nuclei) + +Choice of electric origin ... Center of mass +Position of electric origin ... ( 0.2941, -2.5771, -0.0080) +Choice of magnetic origin ... GIAO +Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) + +Calculating integrals ... Electric Dipole (Length) done ( 0.0 sec) +Calculating integrals ... Angular Momentum (ElOri) done ( 0.0 sec) + +Property integrals calculated in 0.0 sec + +Maximum memory used throughout the entire PROPINT-calculation: 3.7 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + ORCA-CASSCF +------------------------------------------------------------------------------- + +Setting up the integral package ... done + + +========================================== +CASSCF UV, CD spectra and dipole moments +========================================== +Calculating Transition_Moments ... + +-------------- +CASSCF TIMINGS +-------------- + +Total time ... 0.1 sec +Sum of individual times ... 0.1 sec ( 94.1%) + +Calculation of AO operators +Calculation of MO transformed quantities +Configuration interaction steps + CI-setup phase ... 0.1 sec ( 94.1%) +Orbital improvement steps + +Maximum memory used throughout the entire CASSCF-calculation: 24.6 MB + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -75.921275206014 +------------------------- -------------------- + + *** OPTIMIZATION RUN DONE *** + + +Storing optimized geometry in ho-h_cas_aDZ_scanSA.003.xyz ... done +Storing optimized geometry and energy in ho-h_cas_aDZ_scanSA.xyzall ... done +Storing actual gbw-file in ho-h_cas_aDZ_scanSA.003.gbw ... done + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +------------------------------------------------------------------------------ + ORCA PROPERTY CALCULATIONS +------------------------------------------------------------------------------ + +GBWName ... ho-h_cas_aDZ_scanSA.gbw +Number of atoms ... 3 +Number of basis functions ... 47 +Max core memory ... 2000 MB + +Electric properties: +Dipole moment ... YES +Quadrupole moment ... NO +Static polarizability (Dipole/Dipole) ... NO +Static polarizability (Dipole/Quad.) ... NO +Static polarizability (Quad./Quad.) ... NO +Static polarizability (Velocity) ... NO + +Atomic electric properties: +Dipole moment ... NO +Quadrupole moment ... NO +Static polarizability ... NO + +Choice of electric origin ... Center of mass +Position of electric origin ... 0.294060 -2.577065 -0.008039 + +General magnetic properties: +Magnetizability ... NO + +EPR properties: +g-Tensor (aka g-matrix) ... NO +Zero-Field splitting spin-orbit ... NO +Zero-field splitting spin-spin ... NO +Hyperfine couplings ... NO ( 0 nuclei) +Quadrupole couplings ... NO ( 0 nuclei) +Contact density ... NO ( 0 nuclei) + +NMR properties: +Chemical shifts ... NO ( 0 nuclei) +Spin-rotation constants ... NO ( 0 nuclei) +Spin-spin couplings ... NO ( 0 nuclei, 0 pairs) + +Choice of magnetic origin ... GIAO +Position of magnetic origin ... 0.000000 0.000000 0.000000 + +Properties with geometric perturbations: +SCF Hessian ... NO +IR spectrum ... NO +VCD spectrum ... NO +X-ray spectroscopy properties: +SCF XES/XAS/RIXS spectra ... NO + + +------------- +DIPOLE MOMENT +------------- + +Method : CASSCF +Type of density : Electron Density +Level : Unrelaxed density +State : -1 +Multiplicity : -1 +Irrep : 0 +Energy : -75.9212752060142293 Eh +Relativity type : +Basis : AO + X Y Z +Electronic contribution: 0.891065786 -2.768718127 -0.000000170 +Nuclear contribution : -0.257466418 2.589063637 0.000000000 + ----------------------------------------- +Total Dipole Moment : 0.633599369 -0.179654490 -0.000000170 + ----------------------------------------- +Magnitude (a.u.) : 0.658577175 +Magnitude (Debye) : 1.673970147 + + + +-------------------- +Rotational spectrum +-------------------- + +Rotational constants in cm-1: 29.152331 1.316815 1.259905 +Rotational constants in MHz : 873964.897577 39477.126473 37771.004493 + +Dipole components along the rotational axes: +x,y,z [a.u.] : 0.415204 -0.511204 -0.000000 +x,y,z [Debye]: 1.055363 -1.299378 -0.000000 + + + +Dipole moment calculation done in 0.0 sec + +Maximum memory used throughout the entire PROP-calculation: 2.6 MB + + ************************************************************* + * RELAXED SURFACE SCAN STEP 4 * + * * + * Bond ( 2, 0) : 3.38000000 * + ************************************************************* + +Geometry optimization settings: +Update method Update .... BFGS +Choice of coordinates CoordSys .... (2022) Redundant Internals +Initial Hessian InHess .... Almloef's Model +Max. no of cycles MaxIter .... 50 + +Convergence Tolerances: +Energy Change TolE .... 5.0000e-06 Eh +Max. Gradient TolMAXG .... 3.0000e-04 Eh/bohr +RMS Gradient TolRMSG .... 1.0000e-04 Eh/bohr +Max. Displacement TolMAXD .... 4.0000e-03 bohr +RMS Displacement TolRMSD .... 2.0000e-03 bohr +Strict Convergence .... False + +------------------------------------------------------------------------------ + ORCA OPTIMIZATION COORDINATE SETUP +------------------------------------------------------------------------------ + +The optimization will be done in redundant internal coordinates (2022) +Making redundant internal coordinates ... (2022 redundants) done +Evaluating the initial hessian ... (Almloef) done +Evaluating the coordinates ... done +Calculating the B-matrix .... done +Calculating the G-matrix .... done +Diagonalizing the G-matrix .... done +Will constrain atom 0 coordinate 3 +Will constrain atom 1 coordinate 3 +Will constrain atom 2 coordinate 3 +The first mode is .... 3 +The number of degrees of freedom .... 3 +Storing new coordinates .... done + + ----------------------------------------------------------------- + Redundant Internal Coordinates + + + ----------------------------------------------------------------- + Definition Initial Value Approx d2E/dq + ----------------------------------------------------------------- + 1. B(H 1,O 0) 1.0401 0.486727 + 2. B(H 2,O 0) 3.3800 0.000034 C + 3. B(H 2,H 1) 4.1418 0.000001 + 4. A(H 1,O 0,H 2) 131.3857 0.114825 + 5. A(O 0,H 1,H 2) 37.7546 0.097650 + 6. A(O 0,H 2,H 1) 10.8596 0.089989 + ----------------------------------------------------------------- + +Number of atoms .... 3 +Number of degrees of freedom .... 6 + + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 1 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + O 0.143735 -1.432401 -0.004254 + H 1.116742 -1.799781 -0.004254 + H -1.051045 1.729387 -0.004254 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 O 8.0000 0 15.999 0.271619 -2.706846 -0.008039 + 1 H 1.0000 0 1.008 2.110336 -3.401093 -0.008039 + 2 H 1.0000 0 1.008 -1.986187 3.268067 -0.008039 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + H 1 0 0 0.977977023471 0.00000000 0.00000000 + H 1 2 0 3.586666625835 125.25804712 0.00000000 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + H 1 0 0 1.848108739628 0.00000000 0.00000000 + H 1 2 0 6.777817656503 125.25804712 0.00000000 + +--------------------- +BASIS SET INFORMATION +--------------------- +There are 2 groups of distinct atoms + + Group 1 Type O : 18s5p2d contracted to 4s3p2d pattern {8811/311/11} + Group 2 Type H : 5s2p contracted to 3s2p pattern {311/11} + +Atom 0O basis set group => 1 +Atom 1H basis set group => 2 +Atom 2H basis set group => 2 + +------------------------- +BASIS SET IN INPUT FORMAT +------------------------- + + # Basis set for element : H + NewGTO H + S 3 + 1 13.0100000000 0.0334987264 + 2 1.9620000000 0.2348008012 + 3 0.4446000000 0.8136829579 + S 1 + 1 0.1220000000 1.0000000000 + S 1 + 1 0.0297400000 1.0000000000 + P 1 + 1 0.7270000000 1.0000000000 + P 1 + 1 0.1410000000 1.0000000000 + end; + + # Basis set for element : O + NewGTO O + S 8 + 1 11720.0000000000 0.0007096459 + 2 1759.0000000000 0.0054672723 + 3 400.8000000000 0.0278231186 + 4 113.7000000000 0.1047477397 + 5 37.0300000000 0.2829208464 + 6 13.2700000000 0.4484952387 + 7 5.0250000000 0.2708168852 + 8 1.0130000000 0.0154502916 + S 8 + 1 11720.0000000000 -0.0003144434 + 2 1759.0000000000 -0.0024821377 + 3 400.8000000000 -0.0123163554 + 4 113.7000000000 -0.0505389173 + 5 37.0300000000 -0.1393849033 + 6 13.2700000000 -0.3250774948 + 7 5.0250000000 -0.2298483076 + 8 1.0130000000 1.0953793468 + S 1 + 1 0.3023000000 1.0000000000 + S 1 + 1 0.0789600000 1.0000000000 + P 3 + 1 17.7000000000 0.0626791663 + 2 3.8540000000 0.3335365659 + 3 1.0460000000 0.7412396416 + P 1 + 1 0.2753000000 1.0000000000 + P 1 + 1 0.0685600000 1.0000000000 + D 1 + 1 1.1850000000 1.0000000000 + D 1 + 1 0.3320000000 1.0000000000 + end; + + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA STARTUP CALCULATIONS +------------------------------------------------------------------------------ +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021, v3 2022-2024 +------------------------------------------------------------------------------ + + +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 3 +Number of basis functions ... 47 +Number of shells ... 25 +Maximum angular momentum ... 2 +Integral batch strategy ... SHARK/LIBINT Hybrid +RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) +Printlevel ... 1 +Contraction scheme used ... PARTIAL GENERAL contraction +Prescreening option ... SCHWARTZ + Thresh ... 2.500e-11 + Tcut ... 2.500e-12 + Tpresel ... 2.500e-12 +Coulomb Range Separation ... NOT USED +Exchange Range Separation ... NOT USED +Multipole approximations ... NOT USED +Finite Nucleus Model ... NOT USED +CABS basis ... NOT available +Auxiliary Coulomb fitting basis ... NOT available +Auxiliary J/K fitting basis ... NOT available +Auxiliary Correlation fitting basis ... NOT available +Auxiliary 'external' fitting basis ... NOT available + +Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 25 +Save PGC pre-screening integrals ... done ( 0.0 sec) Dimension = 25 +Calculate PGC overlap integrals ... done ( 0.0 sec) Dimension = 19 +Calculating pre-screening integrals (ORCA) ... done ( 0.1 sec) Dimension = 19 +Check shell pair data ... done ( 0.0 sec) +Shell pair information +Shell pair cut-off parameter TPreSel ... 2.5e-12 +Total number of shell pairs ... 325 +Shell pairs after pre-screening ... 320 +Total number of primitive shell pairs ... 505 +Primitive shell pairs kept ... 462 + la=0 lb=0: 136 shell pairs + la=1 lb=0: 107 shell pairs + la=1 lb=1: 28 shell pairs + la=2 lb=0: 32 shell pairs + la=2 lb=1: 14 shell pairs + la=2 lb=2: 3 shell pairs + +Calculating one electron integrals ... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 5.450642125022 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 3.731e-03 +Time for diagonalization ... 0.000 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.001 sec +Total time needed ... 0.005 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit +Diffuse basis detected: some atoms will have their outermost + angular grid increased by 1. + +Total number of grid points ... 13619 +Total number of batches ... 214 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4540 + +--------------------- +SHARK GRID GENERATION +--------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit +Diffuse basis detected: some atoms will have their outermost + angular grid increased by 1. +Steep s-basis detected: some atoms will have their radial + grid points doubled. + +Total number of grid points ... 20184 +Total number of batches ... 317 +Average number of points per batch ... 63 +Average number of grid points per atom ... 6728 +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 0.3 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 11.4 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + ORCA GUESS + Start orbitals & Density for SCF / CASSCF +------------------------------------------------------------------------------- + +------------ +SCF SETTINGS +------------ +Hamiltonian: + Ab initio Hamiltonian Method .... Hartree-Fock(GTOs) + + +General Settings: + Integral files IntName .... ho-h_cas_aDZ_scanSA + Hartree-Fock type HFTyp .... CASSCF + Total Charge Charge .... 0 + Multiplicity Mult .... 1 + Number of Electrons NEL .... 10 + Basis Dimension Dim .... 41 + Nuclear Repulsion ENuc .... 5.4506421250 Eh + +--------------------- +INITIAL GUESS: MOREAD +--------------------- +Guess MOs are being read from file: ho-h_cas_aDZ_scanSA.gbw +Input Geometry matches current geometry (good) +Input basis set matches current basis set (good) +Occupation numbers will be reassigned to an Aufbau configuration +MOs were renormalized +Gram-Schmidt orthogonalization of all MOs with pivot on actives + ------------------ + INITIAL GUESS DONE ( 0.0 sec) + ------------------ + **** ENERGY FILE WAS UPDATED (ho-h_cas_aDZ_scanSA.en.tmp) **** +Finished Guess after 0.3 sec +Maximum memory used throughout the entire GUESS-calculation: 3.6 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + ORCA-CASSCF +------------------------------------------------------------------------------- + +Setting up the integral package ... Building the CAS space ... done (35 configurations for Mult=3) +Building the CAS space ... done (45 configurations for Mult=1) + +SYSTEM-SPECIFIC SETTINGS: +Number of active electrons ... 6 +Number of active orbitals ... 5 +Total number of electrons ... 10 +Total number of orbitals ... 41 + +Determined orbital ranges: + Internal 0 - 1 ( 2 orbitals) + Active 2 - 6 ( 5 orbitals) + External 7 - 40 ( 34 orbitals) +Number of rotation parameters ... 248 + +CI-STEP: +CI strategy ... General CI +Number of multiplicity blocks ... 2 +BLOCK 0 WEIGHT= 0.5000 + Multiplicity ... 3 + #(Configurations) ... 35 + #(CSFs) ... 45 + #(Roots) ... 1 + ROOT=0 WEIGHT= 0.500000 + +BLOCK 1 WEIGHT= 0.5000 + Multiplicity ... 1 + #(Configurations) ... 45 + #(CSFs) ... 50 + #(Roots) ... 2 + ROOT=0 WEIGHT= 0.250000 + ROOT=1 WEIGHT= 0.250000 + + PrintLevel ... 1 + N(GuessMat) ... 2048 + MaxDim(CI) ... 10 + MaxIter(CI) ... 64 + Energy Tolerance CI ... 2.50e-09 + Residual Tolerance CI ... 2.50e-09 + Shift(CI) ... 1.00e-04 + +INTEGRAL-TRANSFORMATION-STEP: + Algorithm ... EXACT + +ORBITAL-IMPROVEMENT-STEP: + Algorithm ... SuperCI(PT) + Default Parametrization ... CAYLEY + Act-Act rotations ... depends on algorithm used + + Note: SuperCI(PT) will ignore FreezeIE, FreezeAct and FreezeGrad. In general Default settings are encouraged. + In conjunction with ShiftUp, ShiftDn or GradScaling the performance of SuperCI(PT) is less optimal. + + MaxRot ... 2.00e-01 + Max. no of vectors (DIIS) ... 15 + DThresh (cut-off) metric ... 1.00e-06 + Switch step at gradient ... 3.00e-02 + Switch step at iteration ... 50 + Switch step to ... SuperCI(PT) + +SCF-SETTINGS: + Incremental ... on + RIJCOSX approximation ... off + RI-JK approximation ... off + AO integral handling ... DIRECT + Integral Neglect Thresh ... 2.50e-11 + Primitive cutoff TCut ... 2.50e-12 + Energy convergence tolerance ... 2.50e-08 + Orbital gradient convergence ... 2.50e-04 + Max. number of iterations ... 75 + + +FINAL ORBITALS: + Active Orbitals ... natural + Internal Orbitals ... canonical + External Orbitals ... canonical + +------------------ +CAS-SCF ITERATIONS +------------------ + + +MACRO-ITERATION 1: + --- Inactive Energy E0 = -64.82841605 Eh +CI-ITERATION 0: + -75.907747919 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.907691861 0.000000000000 ( 0.00) + -75.905708230 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + + <<<<<<<<<<<<<<<<<>>>>>>>>>>>>>>>>> + +BLOCK 0 MULT= 3 NROOTS= 1 +ROOT 0: E= -75.9077479193 Eh + 0.98141 [ 34]: 22110 + 0.01428 [ 3]: 02112 + +BLOCK 1 MULT= 1 NROOTS= 2 +ROOT 0: E= -75.9076918612 Eh + 0.98133 [ 43]: 22110 + 0.01428 [ 5]: 02112 +ROOT 1: E= -75.9057082297 Eh 0.054 eV 435.4 cm**-1 + 0.97615 [ 38]: 21210 + 0.01431 [ 2]: 01212 + 0.00390 [ 44]: 22200 + + <<<<<<<<<<<<<<<<<>>>>>>>>>>>>>>>>> + + E(CAS)= -75.907223982 Eh DE= 0.000000e+00 + --- Energy gap subspaces: Ext-Act = -0.549 Act-Int = 0.404 + N(occ)= 1.96865 1.74940 1.24987 0.99928 0.03280 + ||g|| = 8.746050e-01 Max(G)= 8.214680e-01 Rot=6,0 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.057449424 Max(X)(2,1) = 0.036483998 + --- SFit(Active Orbitals) + +MACRO-ITERATION 2: + --- Inactive Energy E0 = -64.80566181 Eh +CI-ITERATION 0: + -75.918111480 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.918042099 0.000000000000 ( 0.00) + -75.916225521 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.917622645 Eh DE= -1.039866e-02 + --- Energy gap subspaces: Ext-Act = -0.540 Act-Int = 0.378 + N(occ)= 1.96973 1.74973 1.24989 0.99930 0.03136 + ||g|| = 7.979434e-02 Max(G)= 4.110047e-02 Rot=6,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.023511845 Max(X)(2,1) = -0.016317902 + --- SFit(Active Orbitals) + +MACRO-ITERATION 3: + --- Inactive Energy E0 = -64.83168589 Eh +CI-ITERATION 0: + -75.918596468 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.918525471 0.000000000000 ( 0.00) + -75.916684651 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.918100765 Eh DE= -4.781197e-04 + --- Energy gap subspaces: Ext-Act = -0.541 Act-Int = 0.393 + N(occ)= 1.96946 1.74983 1.24989 0.99931 0.03151 + ||g|| = 4.100602e-02 Max(G)= 2.786577e-02 Rot=6,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.012389197 Max(X)(2,1) = -0.008527108 + --- SFit(Active Orbitals) + +MACRO-ITERATION 4: + --- Inactive Energy E0 = -64.84850319 Eh +CI-ITERATION 0: + -75.918796232 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.918724942 0.000000000000 ( 0.00) + -75.916900146 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.918304388 Eh DE= -2.036235e-04 + --- Energy gap subspaces: Ext-Act = -0.536 Act-Int = 0.404 + N(occ)= 1.96909 1.74994 1.24989 0.99932 0.03176 + ||g|| = 1.928766e-02 Max(G)= 1.271468e-02 Rot=6,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.009750394 Max(X)(2,1) = -0.007766829 + --- SFit(Active Orbitals) + +MACRO-ITERATION 5: + --- Inactive Energy E0 = -64.87727979 Eh +CI-ITERATION 0: + -75.918885328 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.918814601 0.000000000000 ( 0.00) + -75.917001039 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.918396574 Eh DE= -9.218564e-05 + --- Energy gap subspaces: Ext-Act = -0.527 Act-Int = 0.425 + N(occ)= 1.96832 1.75009 1.24989 0.99933 0.03237 + ||g|| = 5.268094e-03 Max(G)= 3.326944e-03 Rot=6,0 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.004133400 Max(X)(2,1) = -0.003546879 + --- SFit(Active Orbitals) + +MACRO-ITERATION 6: + --- Inactive Energy E0 = -64.88975257 Eh +CI-ITERATION 0: + -75.918890126 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.918819247 0.000000000000 ( 0.00) + -75.917010826 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.918402581 Eh DE= -6.007438e-06 + --- Energy gap subspaces: Ext-Act = -0.523 Act-Int = 0.434 + N(occ)= 1.96802 1.75013 1.24989 0.99933 0.03263 + ||g|| = 1.850907e-03 Max(G)= 7.960995e-04 Rot=34,2 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.000815382 Max(X)(2,1) = -0.000553579 + --- SFit(Active Orbitals) + +MACRO-ITERATION 7: + --- Inactive Energy E0 = -64.89124716 Eh +CI-ITERATION 0: + -75.918889823 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.918818842 0.000000000000 ( 0.00) + -75.917013608 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.918403024 Eh DE= -4.427323e-07 + --- Energy gap subspaces: Ext-Act = -0.523 Act-Int = 0.435 + N(occ)= 1.96801 1.75013 1.24989 0.99933 0.03263 + ||g|| = 5.682980e-04 Max(G)= -2.065205e-04 Rot=18,2 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.000392142 Max(X)(2,1) = -0.000255931 + --- SFit(Active Orbitals) + +MACRO-ITERATION 8: + --- Inactive Energy E0 = -64.89201815 Eh +CI-ITERATION 0: + -75.918889570 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.918818558 0.000000000000 ( 0.00) + -75.917014654 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.918403088 Eh DE= -6.384869e-08 + --- Energy gap subspaces: Ext-Act = -0.524 Act-Int = 0.436 + N(occ)= 1.96802 1.75013 1.24989 0.99933 0.03263 + ||g|| = 1.982178e-04 Max(G)= 1.233550e-04 Rot=6,1 + ---- THE CAS-SCF GRADIENT HAS CONVERGED ---- + --- FINALIZING ORBITALS --- + ---- DOING ONE FINAL ITERATION FOR PRINTING ---- + --- Canonicalize Internal Space + --- Canonicalize External Space + +MACRO-ITERATION 9: + --- Inactive Energy E0 = -64.89201815 Eh + --- All densities will be recomputed +CI-ITERATION 0: + -75.918889570 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.918818559 0.000000000000 ( 0.00) + -75.917014654 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.918403088 Eh DE= -9.852386e-11 + --- Energy gap subspaces: Ext-Act = -0.526 Act-Int = 0.435 + N(occ)= 1.96898 1.75037 1.24989 0.99932 0.03144 + ||g|| = 1.982178e-04 Max(G)= -1.237531e-04 Rot=6,1 +-------------- +CASSCF RESULTS +-------------- + +Final CASSCF energy : -75.918403088 Eh -2065.8448 eV + +---------------- +ORBITAL ENERGIES +---------------- + + NO OCC E(Eh) E(eV) + 0 2.0000 -20.634984 -561.5065 + 1 2.0000 -1.180854 -32.1327 + 2 1.9690 -0.746039 -20.3007 + 3 1.7504 -0.465927 -12.6785 + 4 1.2499 -0.321879 -8.7588 + 5 0.9993 -0.176995 -4.8163 + 6 0.0314 0.581078 15.8119 + 7 0.0000 0.054683 1.4880 + 8 0.0000 0.091018 2.4767 + 9 0.0000 0.194260 5.2861 + 10 0.0000 0.194642 5.2965 + 11 0.0000 0.230351 6.2682 + 12 0.0000 0.264928 7.2090 + 13 0.0000 0.319122 8.6838 + 14 0.0000 0.330994 9.0068 + 15 0.0000 0.371881 10.1194 + 16 0.0000 0.396159 10.7800 + 17 0.0000 0.466085 12.6828 + 18 0.0000 0.468982 12.7617 + 19 0.0000 0.777416 21.1546 + 20 0.0000 0.804997 21.9051 + 21 0.0000 0.977510 26.5994 + 22 0.0000 0.992800 27.0155 + 23 0.0000 1.110514 30.2186 + 24 0.0000 1.120737 30.4968 + 25 0.0000 1.247702 33.9517 + 26 0.0000 1.387828 37.7647 + 27 0.0000 1.388796 37.7911 + 28 0.0000 1.660624 45.1879 + 29 0.0000 1.811750 49.3002 + 30 0.0000 1.816789 49.4373 + 31 0.0000 1.863733 50.7147 + 32 0.0000 1.988833 54.1189 + 33 0.0000 2.031522 55.2805 + 34 0.0000 2.309571 62.8466 + 35 0.0000 2.774428 75.4960 + 36 0.0000 3.534828 96.1876 + 37 0.0000 3.541407 96.3666 + 38 0.0000 3.633273 98.8664 + 39 0.0000 3.647752 99.2604 + 40 0.0000 3.986648 108.4822 + + +--------------------------------------------- +CAS-SCF STATES FOR BLOCK 0 MULT= 3 NROOTS= 1 +--------------------------------------------- + +ROOT 0: E= -75.9188895696 Eh + 0.98300 [ 34]: 22110 + 0.01452 [ 3]: 02112 + + +--------------------------------------------- +CAS-SCF STATES FOR BLOCK 1 MULT= 1 NROOTS= 2 +--------------------------------------------- + +ROOT 0: E= -75.9188185585 Eh + 0.98289 [ 43]: 22110 + 0.01452 [ 5]: 02112 +ROOT 1: E= -75.9170146538 Eh 0.049 eV 395.9 cm**-1 + 0.97801 [ 38]: 21210 + 0.01447 [ 2]: 01212 + 0.00451 [ 44]: 22200 + + +----------------------------- +SA-CASSCF TRANSITION ENERGIES +------------------------------ + +LOWEST ROOT (ROOT 0 ,MULT 3) = -75.918889570 Eh -2065.858 eV + +STATE ROOT MULT DE/a.u. DE/eV DE/cm**-1 + 1: 0 1 0.000071 0.002 15.6 + 2: 1 1 0.001875 0.051 411.5 + + +-------------- +DENSITY MATRIX +-------------- + + 0 1 2 3 4 + 0 1.968980 0.000000 -0.000000 -0.000000 0.000000 + 1 0.000000 1.750371 0.000000 -0.000000 -0.000000 + 2 -0.000000 0.000000 1.249887 -0.000000 -0.000000 + 3 -0.000000 -0.000000 -0.000000 0.999321 0.000000 + 4 0.000000 -0.000000 -0.000000 0.000000 0.031442 +Trace of the electron density: 6.000000 +Extracting Spin-Density from 2-RDM (MULT=3) ... done +Extracting Spin-Density from 2-RDM (MULT=1) ... done + +------------------- +SPIN-DENSITY MATRIX +------------------- + + 0 1 2 3 4 + 0 0.000629 0.000003 0.000000 -0.000174 -0.020157 + 1 0.000003 0.000149 -0.000000 -0.008513 0.000011 + 2 0.000000 -0.000000 0.498686 0.000000 -0.000000 + 3 -0.000174 -0.008513 0.000000 0.499850 -0.000116 + 4 -0.020157 0.000011 -0.000000 -0.000116 0.000686 +Trace of the spin density: 1.000000 + +----------------- +ENERGY COMPONENTS +----------------- + +One electron energy : -115.311460048 Eh -3137.7843 eV +Two electron energy : 33.942414835 Eh 923.6201 eV +Nuclear repulsion energy : 5.450642125 Eh 148.3195 eV + ---------------- + -75.918403088 + +Kinetic energy : 75.769866425 Eh 2061.8029 eV +Potential energy : -151.688269513 Eh -4127.6477 eV +Virial ratio : -2.001960366 + ---------------- + -75.918403088 + +Core energy : -64.892018152 Eh -1765.8016 eV + + +---------------------------- +LOEWDIN ORBITAL-COMPOSITIONS +---------------------------- + + 0 1 2 3 4 5 + -20.63498 -1.18085 -0.74604 -0.46593 -0.32188 -0.17700 + 2.00000 2.00000 1.96898 1.75037 1.24989 0.99932 + -------- -------- -------- -------- -------- -------- + 0 O s 99.7 78.9 1.9 0.0 0.0 0.1 + 0 O pz 0.0 0.0 0.0 0.0 94.8 0.0 + 0 O px 0.0 6.6 56.8 11.7 0.0 0.1 + 0 O py 0.0 0.9 8.1 82.4 0.0 0.8 + 0 O dz2 0.0 0.0 0.4 0.0 0.0 0.0 + 0 O dx2y2 0.0 0.0 0.6 0.0 0.0 0.0 + 0 O dxy 0.0 0.0 0.5 0.0 0.0 0.0 + 1 H s 0.0 4.3 29.4 0.0 0.0 0.1 + 1 H pz 0.0 0.0 0.0 0.0 5.1 0.0 + 1 H px 0.3 8.0 2.1 0.7 0.0 0.0 + 1 H py 0.0 1.1 0.3 4.9 0.0 0.0 + 2 H s 0.0 0.1 0.0 0.1 0.0 98.8 + + 6 7 8 9 10 11 + 0.58108 0.05468 0.09102 0.19426 0.19464 0.23035 + 0.03144 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 O s 6.5 0.4 0.0 0.9 0.0 2.3 + 0 O pz 0.0 0.0 0.0 0.0 90.9 0.0 + 0 O px 35.7 0.1 0.2 71.2 0.0 10.2 + 0 O py 5.1 0.6 0.2 16.1 0.0 59.8 + 0 O dz2 2.1 0.1 0.0 0.3 0.0 0.1 + 0 O dxz 0.0 0.0 0.0 0.0 0.2 0.0 + 0 O dx2y2 3.3 0.1 0.0 0.8 0.0 0.3 + 0 O dxy 2.6 0.1 0.0 0.2 0.0 0.4 + 1 H s 35.9 94.5 2.5 1.2 0.0 1.2 + 1 H pz 0.0 0.0 0.0 0.0 3.4 0.0 + 1 H px 7.7 0.8 0.1 0.6 0.0 0.2 + 1 H py 1.1 0.1 0.1 1.2 0.0 4.8 + 2 H s 0.0 3.0 95.0 0.1 0.0 0.6 + 2 H pz 0.0 0.0 0.0 0.0 5.6 0.0 + 2 H px 0.0 0.1 0.3 5.7 0.0 0.9 + 2 H py 0.0 0.2 1.6 1.8 0.0 19.0 + + 12 13 14 15 16 17 + 0.26493 0.31912 0.33099 0.37188 0.39616 0.46609 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 O s 75.0 0.0 4.4 5.6 0.0 4.5 + 0 O pz 0.0 3.4 0.0 0.0 8.3 0.0 + 0 O px 2.2 0.0 7.9 2.2 0.0 1.3 + 0 O py 3.6 0.0 0.1 1.8 0.0 8.2 + 0 O dz2 0.6 0.0 0.3 0.2 0.0 0.3 + 0 O dxz 0.0 0.3 0.0 0.0 6.9 0.0 + 0 O dyz 0.0 0.3 0.0 0.0 0.7 0.0 + 0 O dx2y2 1.8 0.0 0.3 2.4 0.0 0.3 + 0 O dxy 0.9 0.0 0.1 3.4 0.0 1.2 + 1 H s 1.5 0.0 0.9 0.3 0.0 3.1 + 1 H pz 0.0 9.6 0.0 0.0 76.1 0.0 + 1 H px 2.6 0.0 0.9 4.9 0.0 57.7 + 1 H py 0.1 0.0 0.1 45.0 0.0 2.0 + 2 H s 0.2 0.0 0.0 1.0 0.0 1.3 + 2 H pz 0.0 86.4 0.0 0.0 8.0 0.0 + 2 H px 9.4 0.0 74.9 2.1 0.0 5.6 + 2 H py 2.1 0.0 10.1 31.1 0.0 14.5 + + 18 19 20 21 22 23 + 0.46898 0.77742 0.80500 0.97751 0.99280 1.11051 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 O s 6.4 3.7 3.3 0.0 0.1 0.0 + 0 O pz 0.0 0.0 0.0 0.0 0.0 3.9 + 0 O px 3.8 1.3 1.4 0.0 0.1 0.0 + 0 O py 10.1 0.4 0.4 0.0 0.3 0.0 + 0 O dz2 0.2 5.7 0.3 0.0 73.6 0.0 + 0 O dxz 0.0 0.0 0.0 11.9 0.0 73.2 + 0 O dyz 0.0 0.0 0.0 88.0 0.0 9.9 + 0 O dx2y2 0.1 2.2 5.1 0.0 12.0 0.0 + 0 O dxy 1.3 2.2 2.0 0.0 9.2 0.0 + 1 H s 3.0 52.3 23.1 0.0 0.0 0.0 + 1 H pz 0.0 0.0 0.0 0.0 0.0 13.1 + 1 H px 19.2 1.2 0.4 0.0 0.0 0.0 + 1 H py 34.2 0.2 1.0 0.0 0.2 0.0 + 2 H s 2.0 30.7 62.8 0.0 3.4 0.0 + 2 H pz 0.0 0.0 0.0 0.1 0.0 0.0 + 2 H px 0.8 0.1 0.1 0.0 0.3 0.0 + 2 H py 18.9 0.2 0.1 0.0 0.7 0.0 + + 24 25 26 27 28 29 + 1.12074 1.24770 1.38783 1.38880 1.66062 1.81175 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 O s 0.0 2.4 0.0 0.0 30.2 0.0 + 0 O pz 0.0 0.0 95.3 0.0 0.0 0.1 + 0 O px 0.8 26.5 0.0 11.4 30.7 0.0 + 0 O py 2.7 3.4 0.0 83.5 4.8 0.0 + 0 O dz2 0.0 10.6 0.0 0.0 3.9 0.0 + 0 O dxz 0.0 0.0 1.2 0.0 0.0 0.1 + 0 O dyz 0.0 0.0 0.2 0.0 0.0 0.0 + 0 O dx2y2 37.4 20.5 0.0 0.8 7.0 0.0 + 0 O dxy 45.2 20.6 0.0 0.5 4.3 0.0 + 1 H s 0.1 12.5 0.0 0.0 14.8 0.0 + 1 H pz 0.0 0.0 3.4 0.0 0.0 0.6 + 1 H px 1.8 2.5 0.0 0.4 3.6 0.0 + 1 H py 11.1 0.9 0.0 3.2 0.1 0.0 + 2 H s 0.4 0.1 0.0 0.1 0.0 0.0 + 2 H pz 0.0 0.0 0.0 0.0 0.0 99.2 + 2 H px 0.0 0.1 0.0 0.0 0.2 0.0 + 2 H py 0.5 0.0 0.0 0.2 0.5 0.0 + + 30 31 32 33 34 35 + 1.81679 1.86373 1.98883 2.03152 2.30957 2.77443 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 O s 0.1 0.1 0.0 0.1 20.9 45.5 + 0 O pz 0.0 0.0 3.3 0.0 0.0 0.0 + 0 O px 0.2 0.3 0.0 0.1 5.1 9.5 + 0 O py 0.0 0.8 0.0 3.3 0.7 1.3 + 0 O dz2 0.0 0.2 0.0 0.1 0.8 6.3 + 0 O dxz 0.0 0.0 7.9 0.0 0.0 0.0 + 0 O dyz 0.0 0.0 1.2 0.0 0.0 0.0 + 0 O dx2y2 0.1 0.2 0.0 3.8 1.3 10.3 + 0 O dxy 0.1 0.2 0.0 5.1 1.0 7.8 + 1 H s 0.3 0.1 0.0 0.1 0.2 13.7 + 1 H pz 0.0 0.0 87.1 0.0 0.0 0.0 + 1 H px 0.0 1.3 0.0 9.1 61.5 4.9 + 1 H py 0.1 6.7 0.0 69.6 8.5 0.8 + 2 H s 0.0 0.1 0.0 0.2 0.0 0.0 + 2 H pz 0.0 0.0 0.6 0.0 0.0 0.0 + 2 H px 86.0 12.5 0.0 0.7 0.0 0.0 + 2 H py 13.1 77.4 0.0 7.8 0.0 0.0 + + 36 37 38 39 40 + 3.53483 3.54141 3.63327 3.64775 3.98665 + 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- + 0 O s 0.0 0.0 0.0 0.0 7.2 + 0 O pz 0.0 0.0 0.2 0.0 0.0 + 0 O px 0.0 0.0 0.0 0.0 2.7 + 0 O py 0.0 0.0 0.0 0.1 0.4 + 0 O dz2 0.0 76.0 0.0 0.0 17.9 + 0 O dxz 12.1 0.0 86.3 0.0 0.0 + 0 O dyz 87.9 0.0 11.9 0.0 0.0 + 0 O dx2y2 0.0 13.4 0.0 43.3 32.6 + 0 O dxy 0.0 10.4 0.0 54.8 26.1 + 1 H s 0.0 0.0 0.0 0.0 5.0 + 1 H pz 0.0 0.0 1.7 0.0 0.0 + 1 H px 0.0 0.0 0.0 0.2 7.2 + 1 H py 0.0 0.0 0.0 1.5 1.0 + +---------------------------- +LOEWDIN REDUCED ACTIVE MOs +---------------------------- + + 0 1 2 3 4 5 + -20.63498 -1.18085 -0.74604 -0.46593 -0.32188 -0.17700 + 2.00000 2.00000 1.96898 1.75037 1.24989 0.99932 + -------- -------- -------- -------- -------- -------- + 0 O s 99.7 78.9 1.9 0.0 0.0 0.1 + 0 O pz 0.0 0.0 0.0 0.0 94.8 0.0 + 0 O px 0.0 6.6 56.8 11.7 0.0 0.1 + 0 O py 0.0 0.9 8.1 82.4 0.0 0.8 + 1 H s 0.0 4.3 29.4 0.0 0.0 0.1 + 1 H pz 0.0 0.0 0.0 0.0 5.1 0.0 + 1 H px 0.3 8.0 2.1 0.7 0.0 0.0 + 2 H s 0.0 0.1 0.0 0.1 0.0 98.8 + + 6 7 8 9 10 11 + 0.58108 0.05468 0.09102 0.19426 0.19464 0.23035 + 0.03144 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 O s 6.5 0.4 0.0 0.9 0.0 2.3 + 0 O pz 0.0 0.0 0.0 0.0 90.9 0.0 + 0 O px 35.7 0.1 0.2 71.2 0.0 10.2 + 0 O py 5.1 0.6 0.2 16.1 0.0 59.8 + 1 H s 35.9 94.5 2.5 1.2 0.0 1.2 + 1 H px 7.7 0.8 0.1 0.6 0.0 0.2 + 2 H s 0.0 3.0 95.0 0.1 0.0 0.6 + 2 H pz 0.0 0.0 0.0 0.0 5.6 0.0 + 2 H px 0.0 0.1 0.3 5.7 0.0 0.9 + 2 H py 0.0 0.2 1.6 1.8 0.0 19.0 + +------------------------------------------------------------------------------ + ORCA POPULATION ANALYSIS +------------------------------------------------------------------------------ +Input electron density ... ho-h_cas_aDZ_scanSA.scfp +Input spin density ... ho-h_cas_aDZ_scanSA.scfr +BaseName (.gbw .S,...) ... ho-h_cas_aDZ_scanSA + + ******************************** + * MULLIKEN POPULATION ANALYSIS * + ******************************** + +------------------------------------------ +MULLIKEN ATOMIC CHARGES AND SPIN DENSITIES +------------------------------------------ + 0 O : -0.238136 0.517070 + 1 H : 0.239753 -0.017762 + 2 H : -0.001618 0.500693 +Sum of atomic charges : -0.0000000 +Sum of atomic spin densities: 1.0000000 + +--------------------------------------------------- +MULLIKEN REDUCED ORBITAL CHARGES AND SPIN DENSITIES +--------------------------------------------------- +CHARGE + 0 O s : 3.943249 s : 3.943249 + pz : 1.238636 p : 4.291854 + px : 1.376124 + py : 1.677094 + dz2 : 0.000119 d : 0.003032 + dxz : 0.001011 + dyz : 0.000143 + dx2y2 : 0.000779 + dxy : 0.000980 + 1 H s : 0.699432 s : 0.699432 + pz : 0.010102 p : 0.060814 + px : 0.028382 + py : 0.022330 + 2 H s : 1.001277 s : 1.001277 + pz : -0.000005 p : 0.000340 + px : 0.000030 + py : 0.000316 + +SPIN + 0 O s : 0.003171 s : 0.003171 + pz : 0.494198 p : 0.513388 + px : 0.017189 + py : 0.002002 + dz2 : 0.000004 d : 0.000511 + dxz : 0.000403 + dyz : 0.000057 + dx2y2 : 0.000025 + dxy : 0.000021 + 1 H s : -0.022022 s : -0.022022 + pz : 0.004030 p : 0.004260 + px : 0.000190 + py : 0.000040 + 2 H s : 0.500665 s : 0.500665 + pz : -0.000002 p : 0.000028 + px : 0.000001 + py : 0.000029 + + + ******************************* + * LOEWDIN POPULATION ANALYSIS * + ******************************* + +----------------------------------------- +LOEWDIN ATOMIC CHARGES AND SPIN DENSITIES +----------------------------------------- + 0 O : 0.073556 0.490162 + 1 H : -0.080804 0.015291 + 2 H : 0.007248 0.494547 + +-------------------------------------------------- +LOEWDIN REDUCED ORBITAL CHARGES AND SPIN DENSITIES +-------------------------------------------------- +CHARGE + 0 O s : 3.612116 s : 3.612116 + pz : 1.185464 p : 4.283263 + px : 1.467729 + py : 1.630071 + dz2 : 0.007710 d : 0.031064 + dxz : 0.000236 + dyz : 0.000033 + dx2y2 : 0.012929 + dxy : 0.010155 + 1 H s : 0.679255 s : 0.679255 + pz : 0.064139 p : 0.401549 + px : 0.221247 + py : 0.116163 + 2 H s : 0.990996 s : 0.990996 + pz : 0.000014 p : 0.001756 + px : 0.000272 + py : 0.001470 + +SPIN + 0 O s : 0.000877 s : 0.000877 + pz : 0.472982 p : 0.490404 + px : 0.011876 + py : 0.005545 + dz2 : -0.000310 d : -0.001119 + dxz : 0.000094 + dyz : 0.000013 + dx2y2 : -0.000516 + dxy : -0.000400 + 1 H s : -0.012041 s : -0.012041 + pz : 0.025590 p : 0.027333 + px : 0.001440 + py : 0.000303 + 2 H s : 0.494427 s : 0.494427 + pz : 0.000006 p : 0.000120 + px : 0.000008 + py : 0.000106 + + + ***************************** + * MAYER POPULATION ANALYSIS * + ***************************** + + NA - Mulliken gross atomic population + ZA - Total nuclear charge + QA - Mulliken gross atomic charge + VA - Mayer's total valence + BVA - Mayer's bonded valence + FA - Mayer's free valence + + ATOM NA ZA QA VA BVA FA + 0 O 8.2381 8.0000 -0.2381 2.2683 0.8479 1.4204 + 1 H 0.7602 1.0000 0.2398 0.9214 0.8487 0.0727 + 2 H 1.0016 1.0000 -0.0016 1.0005 -0.0008 1.0013 + + Mayer bond orders larger than 0.100000 +B( 0-O , 1-H ) : 0.8487 + +------------------ +MOLECULAR ORBITALS +------------------ + 0 1 2 3 4 5 + -20.63498 -1.18085 -0.74604 -0.46593 -0.32188 -0.17700 + 2.00000 2.00000 1.96898 1.75037 1.24989 0.99932 + -------- -------- -------- -------- -------- -------- + 0O 1s -1.001249 0.000318 0.001782 -0.000023 0.000000 -0.000209 + 0O 2s -0.001340 -0.491423 0.078315 0.000008 -0.000000 -0.006201 + 0O 3s 0.006819 -0.550282 -0.033515 0.000481 -0.000000 -0.009685 + 0O 4s 0.003043 -0.068212 -0.028408 0.002421 -0.000000 -0.007798 + 0O 1pz -0.000000 -0.000000 -0.000000 0.000037 0.670116 -0.000001 + 0O 1px -0.000078 0.149687 0.472633 -0.231409 0.000013 -0.003100 + 0O 1py 0.000027 -0.056261 -0.178024 -0.613435 0.000035 -0.027885 + 0O 2pz -0.000000 -0.000000 -0.000000 0.000025 0.447713 -0.000001 + 0O 2px 0.002615 0.105431 0.234319 -0.159283 0.000009 -0.003235 + 0O 2py -0.000976 -0.039759 -0.088055 -0.422978 0.000024 -0.019108 + 0O 3pz -0.000000 -0.000000 -0.000000 0.000003 0.045612 -0.000000 + 0O 3px 0.001117 -0.002029 0.027302 -0.019626 0.000001 0.000758 + 0O 3py -0.000513 0.001767 -0.011730 -0.055600 0.000002 -0.006498 + 0O 1dz2 0.000148 -0.000460 -0.010762 0.000009 -0.000000 -0.000442 + 0O 1dxz 0.000000 0.000000 -0.000000 0.000001 0.010480 -0.000000 + 0O 1dyz 0.000000 0.000000 -0.000000 -0.000000 -0.003949 -0.000000 + 0O 1dx2y2 0.000003 0.000796 0.013859 -0.007046 0.000000 -0.000528 + 0O 1dxy 0.000000 -0.000706 -0.012163 -0.008012 0.000000 -0.000712 + 0O 2dz2 -0.000222 -0.003935 0.005620 -0.000025 0.000000 0.000384 + 0O 2dxz 0.000000 0.000000 -0.000000 0.000001 0.016707 -0.000000 + 0O 2dyz 0.000000 0.000000 -0.000000 -0.000000 -0.006258 0.000000 + 0O 2dx2y2 0.000306 0.007566 -0.007670 -0.010782 0.000001 0.000216 + 0O 2dxy -0.000276 -0.006544 0.006693 -0.012435 0.000001 -0.000122 + 1H 1s 0.000075 -0.017706 0.436464 0.000069 0.000000 0.005239 + 1H 2s -0.005450 0.079137 0.076731 -0.002239 0.000000 0.005407 + 1H 3s -0.000451 0.005175 0.000242 -0.001444 0.000000 0.000344 + 1H 1pz -0.000000 -0.000000 -0.000000 0.000001 0.018366 -0.000000 + 1H 1px -0.000251 0.015633 -0.050036 -0.007510 0.000000 -0.000605 + 1H 1py 0.000086 -0.005836 0.018836 -0.019951 0.000001 -0.001194 + 1H 2pz 0.000000 0.000000 -0.000000 0.000001 0.005878 -0.000000 + 1H 2px 0.002369 -0.010490 0.017242 -0.003527 0.000000 -0.001002 + 1H 2py -0.000845 0.003415 -0.005765 -0.011282 0.000000 0.001589 + 2H 1s 0.000006 0.000077 -0.000546 -0.012364 0.000002 0.589154 + 2H 2s 0.000002 -0.000232 0.000132 -0.009458 0.000001 0.490074 + 2H 3s 0.000139 -0.000524 0.002778 0.001552 -0.000000 0.019364 + 2H 1pz -0.000000 -0.000000 0.000000 0.000000 0.000048 0.000000 + 2H 1px 0.000005 -0.000031 0.000102 -0.000018 0.000000 -0.000194 + 2H 1py 0.000018 -0.000202 0.000177 -0.000018 -0.000000 0.000905 + 2H 2pz 0.000000 0.000000 -0.000000 -0.000000 -0.000288 0.000000 + 2H 2px -0.000027 -0.000014 -0.000642 -0.000346 0.000000 -0.000325 + 2H 2py -0.000065 0.001436 -0.000422 0.001205 -0.000000 0.004964 + 6 7 8 9 10 11 + 0.58108 0.05468 0.09102 0.19426 0.19464 0.23035 + 0.03144 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0O 1s -0.062134 0.004513 0.003332 -0.015408 -0.000003 -0.013446 + 0O 2s -0.279168 -0.009002 0.014560 0.015591 0.000003 0.030164 + 0O 3s -0.272169 -0.088238 -0.007339 0.310484 0.000065 0.318022 + 0O 4s -0.145485 -1.512173 -0.239369 1.080806 0.000226 0.741349 + 0O 1pz 0.000000 -0.000000 -0.000000 -0.000031 0.151004 -0.000001 + 0O 1px -0.692731 0.037423 0.000162 -0.082418 -0.000017 -0.004077 + 0O 1py 0.261284 -0.007596 0.009684 -0.091896 -0.000019 0.142553 + 0O 2pz -0.000000 -0.000000 0.000000 -0.000064 0.312802 -0.000001 + 0O 2px -0.150071 -0.079992 -0.008869 -0.083220 -0.000017 0.042720 + 0O 2py 0.057131 0.035584 0.007257 -0.207893 -0.000043 0.262891 + 0O 3pz -0.000000 -0.000000 -0.000000 0.000253 -1.223965 0.000003 + 0O 3px -0.003688 -0.415716 -0.203998 1.534562 0.000319 0.869317 + 0O 3py -0.002836 0.155871 0.314337 0.325496 0.000064 -1.288508 + 0O 1dz2 0.012269 0.001220 0.000666 0.005479 0.000001 0.005229 + 0O 1dxz -0.000000 -0.000000 0.000000 -0.000002 0.010379 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0.000000 + 0O 2dz2 -0.081082 0.296891 -0.018254 0.000001 -0.878204 0.000000 + 0O 2dxz 0.000000 0.000001 -0.000000 -0.350887 -0.000000 -1.090816 + 0O 2dyz -0.000000 0.000001 -0.000001 -0.952895 -0.000001 0.402185 + 0O 2dx2y2 0.005178 -0.213854 0.303770 0.000000 -0.341944 -0.000020 + 0O 2dxy -0.106506 0.254647 -0.152627 -0.000000 0.333774 -0.000022 + 1H 1s 0.188568 -0.454306 0.295263 -0.000002 -0.004708 0.000000 + 1H 2s 0.698177 6.298304 -4.570094 0.000013 0.062108 -0.000007 + 1H 3s 0.291161 0.619892 -0.577627 0.000001 0.035403 -0.000003 + 1H 1pz -0.000000 -0.000000 -0.000000 0.001310 -0.000000 -0.057679 + 1H 1px 0.052416 -0.190148 0.125093 -0.000000 -0.014998 -0.000000 + 1H 1py -0.018341 0.059812 -0.062285 0.000000 -0.011260 -0.000001 + 1H 2pz -0.000001 0.000000 -0.000000 0.001967 0.000000 0.893463 + 1H 2px -1.142241 -1.625296 1.193954 -0.000004 -0.034747 0.000011 + 1H 2py 1.418136 0.391482 -0.741977 0.000001 -0.138547 0.000021 + 2H 1s 0.140274 0.735218 1.089626 -0.000000 0.260018 0.000002 + 2H 2s -0.037091 -1.023099 -1.474980 0.000000 -0.379339 -0.000002 + 2H 3s 0.389429 0.230262 0.539004 -0.000000 0.048106 0.000003 + 2H 1pz 0.000000 -0.000000 0.000000 0.015064 0.000000 0.003851 + 2H 1px -0.009446 0.002699 -0.002478 0.000000 -0.021778 -0.000000 + 2H 1py 0.021956 0.008850 -0.001919 0.000000 0.029902 0.000001 + 2H 2pz -0.000000 -0.000000 0.000000 0.035204 0.000000 0.039037 + 2H 2px 0.199952 0.084427 -0.122897 0.000000 -0.079098 0.000001 + 2H 2py -0.759718 0.092926 0.100400 0.000000 0.141052 -0.000000 + 24 25 26 27 28 29 + 1.12074 1.24770 1.38783 1.38880 1.66062 1.81175 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0O 1s -0.000450 0.039675 -0.000000 -0.005129 -0.352685 -0.000000 + 0O 2s 0.006654 -0.011143 -0.000001 -0.012097 -0.885840 -0.000000 + 0O 3s 0.077746 -1.212957 0.000001 0.021637 0.950793 -0.000000 + 0O 4s 0.261679 -2.445896 -0.000002 -0.040048 -1.221321 -0.000000 + 0O 1pz 0.000004 0.000000 -0.959323 0.000052 -0.000000 -0.006295 + 0O 1px -0.062496 0.454246 0.000019 0.335149 0.486893 0.000000 + 0O 1py -0.108088 -0.154023 0.000050 0.904936 -0.199297 -0.000000 + 0O 2pz -0.000000 -0.000000 1.397069 -0.000077 0.000000 -0.018996 + 0O 2px 0.066717 -1.335868 -0.000026 -0.477142 -1.387246 -0.000000 + 0O 2py -0.030216 0.467978 -0.000072 -1.306972 0.531439 -0.000000 + 0O 3pz 0.000014 0.000000 -0.239199 0.000013 0.000000 -0.087103 + 0O 3px -0.107384 -0.224424 0.000002 0.039825 0.042223 -0.000000 + 0O 3py -0.604547 -0.094768 0.000016 0.292362 -0.147036 -0.000000 + 0O 1dz2 -0.001536 0.028760 -0.000000 -0.000823 -0.029037 0.000000 + 0O 1dxz -0.000000 -0.000000 -0.000089 0.000000 -0.000000 0.003635 + 0O 1dyz 0.000000 -0.000000 -0.000069 -0.000000 -0.000000 -0.007019 + 0O 1dx2y2 0.013490 -0.034245 0.000000 0.000271 0.041789 0.000000 + 0O 1dxy 0.011529 0.034238 -0.000000 -0.000797 -0.032543 0.000000 + 0O 2dz2 0.018862 -0.362562 0.000001 0.009666 0.494737 0.000000 + 0O 2dxz 0.000028 0.000000 0.234364 -0.000013 -0.000000 -0.072635 + 0O 2dyz -0.000010 0.000000 -0.090077 0.000005 -0.000001 0.002298 + 0O 2dx2y2 -0.774972 0.492444 -0.000010 -0.178712 -0.657215 -0.000000 + 0O 2dxy -0.867332 -0.530589 -0.000009 -0.155292 0.517803 -0.000000 + 1H 1s 0.012292 -0.339508 0.000001 0.016827 1.379711 0.000000 + 1H 2s -0.305105 3.358634 0.000001 0.018586 0.155098 0.000000 + 1H 3s -0.100264 0.234693 0.000003 0.054741 0.264448 0.000000 + 1H 1pz 0.000002 0.000000 0.044944 -0.000002 0.000000 0.098554 + 1H 1px -0.007715 -0.264934 -0.000001 -0.013971 0.041511 0.000000 + 1H 1py -0.060863 0.117324 -0.000003 -0.052020 0.037792 0.000000 + 1H 2pz -0.000023 -0.000000 -0.465169 0.000025 -0.000000 0.049528 + 1H 2px 0.423713 -1.313222 0.000009 0.165206 0.074915 -0.000000 + 1H 2py 0.820976 0.645798 0.000023 0.407420 0.044471 0.000000 + 2H 1s 0.086284 -0.034040 -0.000002 -0.034574 -0.021489 0.000000 + 2H 2s -0.059607 0.099707 0.000002 0.026833 0.059481 -0.000000 + 2H 3s 0.104645 0.076600 -0.000004 -0.076390 0.081073 0.000000 + 2H 1pz -0.000000 -0.000000 0.006710 -0.000000 0.000000 -1.128909 + 2H 1px -0.005900 0.016657 0.000001 0.009336 -0.050228 -0.000001 + 2H 1py 0.044644 0.019213 -0.000002 -0.044682 -0.058976 0.000000 + 2H 2pz -0.000001 -0.000000 0.015879 -0.000001 -0.000000 0.508673 + 2H 2px 0.036711 0.065973 -0.000001 -0.022928 0.043355 0.000000 + 2H 2py -0.004600 -0.111966 0.000001 0.027389 -0.078840 -0.000000 + 30 31 32 33 34 35 + 1.81679 1.86373 1.98883 2.03152 2.30957 2.77443 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0O 1s 0.024532 0.001718 -0.000000 -0.011974 -0.471083 0.816915 + 0O 2s 0.057163 0.003868 -0.000000 -0.031294 -1.087120 1.613678 + 0O 3s -0.126152 -0.004021 0.000000 0.010681 1.386527 -4.627632 + 0O 4s -0.338638 -0.274606 -0.000002 -0.194732 0.793680 -3.401562 + 0O 1pz 0.000000 -0.000000 -0.051472 0.000000 -0.000000 -0.000000 + 0O 1px -0.017062 0.041392 0.000000 0.027033 -0.495765 0.029774 + 0O 1py -0.005651 0.050453 -0.000000 -0.057466 0.185424 -0.008211 + 0O 2pz 0.000000 -0.000000 0.467768 -0.000004 -0.000000 0.000000 + 0O 2px 0.043853 -0.187905 -0.000000 -0.014302 0.331995 -2.634462 + 0O 2py 0.015269 -0.146413 0.000003 0.483615 -0.120036 0.985426 + 0O 3pz 0.000000 0.000000 -0.166087 0.000001 0.000000 0.000000 + 0O 3px -0.226848 0.091248 0.000000 0.052789 0.110712 -1.058615 + 0O 3py 0.021102 -0.196603 -0.000003 -0.414119 -0.061109 0.438152 + 0O 1dz2 0.006104 0.009272 0.000000 0.006744 -0.016969 -0.159071 + 0O 1dxz -0.000000 0.000000 -0.069226 0.000000 -0.000000 -0.000000 + 0O 1dyz 0.000000 -0.000000 0.025105 -0.000000 -0.000000 -0.000000 + 0O 1dx2y2 -0.005726 0.026935 -0.000000 -0.035300 0.019684 0.200604 + 0O 1dxy -0.001253 0.020470 -0.000000 -0.055495 -0.018404 -0.174138 + 0O 2dz2 -0.024875 0.075742 0.000000 0.054756 0.060527 0.716028 + 0O 2dxz 0.000000 -0.000000 0.651466 -0.000005 0.000000 0.000000 + 0O 2dyz 0.000000 0.000000 -0.249034 0.000002 0.000000 0.000000 + 0O 2dx2y2 0.052720 -0.118242 0.000003 0.427703 -0.076032 -0.929887 + 0O 2dxy -0.051859 -0.107098 0.000003 0.523434 0.068473 0.815214 + 1H 1s -0.145146 0.077878 0.000001 0.103902 0.048202 2.283079 + 1H 2s 0.497250 0.129850 0.000001 0.074446 -1.167665 4.986804 + 1H 3s 0.043600 -0.062986 -0.000001 -0.068853 -0.225580 0.450404 + 1H 1pz -0.000000 0.000001 -1.306151 0.000009 0.000000 -0.000000 + 1H 1px -0.011807 0.130175 -0.000003 -0.452232 -1.033641 -1.049940 + 1H 1py -0.030918 0.345997 -0.000008 -1.179722 0.384503 0.407872 + 1H 2pz -0.000000 -0.000000 0.215778 -0.000001 -0.000000 -0.000000 + 1H 2px -0.085577 -0.059496 0.000000 0.034446 0.967907 -1.525505 + 1H 2py 0.071205 0.073671 0.000003 0.340443 -0.356686 0.555172 + 2H 1s -0.002791 -0.025084 -0.000001 -0.083756 0.007003 -0.003971 + 2H 2s 0.002785 0.020622 0.000001 0.159992 -0.024990 0.000369 + 2H 3s -0.013150 0.156358 0.000001 0.096720 0.044623 -0.069654 + 2H 1pz 0.000001 0.000000 -0.096380 0.000001 -0.000000 0.000000 + 2H 1px -1.054275 -0.410174 -0.000001 -0.108377 -0.019337 -0.011407 + 2H 1py -0.410895 1.020390 0.000003 0.348513 0.015488 -0.028148 + 2H 2pz -0.000000 -0.000000 0.070385 -0.000000 0.000000 -0.000000 + 2H 2px 0.485767 0.231370 0.000001 0.112880 0.016195 0.041514 + 2H 2py 0.190645 -0.579995 -0.000003 -0.328630 -0.008213 0.033082 + 36 37 38 39 40 + 3.53483 3.54141 3.63327 3.64775 3.98665 + 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- + 0O 1s -0.000001 -0.010079 0.000000 -0.004898 0.286906 + 0O 2s -0.000001 -0.018701 0.000000 -0.009557 0.517251 + 0O 3s 0.000004 0.059850 -0.000001 0.030514 -2.111948 + 0O 4s 0.000003 -0.008095 -0.000002 0.046530 -0.926777 + 0O 1pz 0.000539 -0.000000 -0.022378 -0.000001 -0.000000 + 0O 1px 0.000000 0.008270 -0.000000 0.008899 -0.128340 + 0O 1py -0.000000 -0.004674 -0.000001 0.018802 0.046906 + 0O 2pz -0.001688 0.000000 0.108856 0.000005 -0.000000 + 0O 2px 0.000003 0.010647 0.000001 -0.024551 -1.259342 + 0O 2py -0.000001 0.004077 0.000004 -0.102335 0.479996 + 0O 3pz 0.003854 -0.000000 0.209162 0.000009 0.000000 + 0O 3px 0.000001 0.026005 0.000002 -0.056165 -0.130889 + 0O 3py -0.000000 -0.075201 0.000009 -0.215913 0.015674 + 0O 1dz2 -0.000002 -1.020151 0.000000 -0.003177 0.606893 + 0O 1dxz -0.405515 0.000000 -1.120643 -0.000047 -0.000001 + 0O 1dyz -1.092838 0.000001 0.415986 0.000017 -0.000001 + 0O 1dx2y2 0.000001 -0.424540 -0.000033 0.795247 -0.814897 + 0O 1dxy -0.000000 0.374488 -0.000037 0.893415 0.728600 + 0O 2dz2 0.000000 0.499866 0.000000 -0.002610 -0.014181 + 0O 2dxz 0.199193 -0.000000 0.658345 0.000027 0.000000 + 0O 2dyz 0.537554 -0.000001 -0.244567 -0.000010 0.000001 + 0O 2dx2y2 0.000001 0.223231 0.000019 -0.465059 0.034945 + 0O 2dxy -0.000001 -0.192130 0.000022 -0.533905 -0.038895 + 1H 1s -0.000003 -0.025611 0.000000 -0.011534 1.238050 + 1H 2s -0.000004 -0.031269 0.000002 -0.049980 1.581570 + 1H 3s -0.000000 -0.021521 0.000001 -0.023635 0.063559 + 1H 1pz 0.000536 0.000000 0.108688 0.000005 0.000000 + 1H 1px 0.000002 0.015184 0.000001 -0.031315 -0.970006 + 1H 1py -0.000001 -0.022243 0.000004 -0.104564 0.359634 + 1H 2pz -0.001268 -0.000000 -0.404004 -0.000017 -0.000000 + 1H 2px 0.000001 0.011851 -0.000007 0.161542 -0.592604 + 1H 2py -0.000000 0.036657 -0.000016 0.378602 0.246494 + 2H 1s -0.000000 -0.026593 -0.000001 0.013502 -0.000561 + 2H 2s 0.000000 0.047044 -0.000000 0.000401 0.013185 + 2H 3s 0.000000 0.018636 -0.000001 0.024466 0.018695 + 2H 1pz 0.012583 -0.000000 0.003770 0.000000 0.000000 + 2H 1px -0.000000 -0.020722 -0.000000 0.001522 -0.005905 + 2H 1py 0.000000 0.031635 0.000001 -0.027249 -0.006947 + 2H 2pz -0.018244 0.000000 -0.013840 -0.000001 -0.000000 + 2H 2px -0.000000 0.036411 -0.000000 0.010267 0.020603 + 2H 2py -0.000000 -0.062251 -0.000001 0.020918 -0.012827 + + + +------------------------------------------------------------- + Forming the transition density ... done in 0.0 sec +------------------------------------------------------------- +Memory for address arrays ... done +Make address arrays ... done +Memory for buffers ... done +Setting up spin-function prototypes ... (MAXOPEN=4) 2 4 6 done +Trivial cases - DOMO's ... done ( 0.0 MB) +Number of open shells ... 2 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Number of open shells ... 4 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Coupling container construction done +Memory for address arrays ... done +Make address arrays ... done +Memory for buffers ... done +Setting up spin-function prototypes ... (MAXOPEN=4) 0 2 4 6 done +Trivial cases - DOMO's ... done ( 0.0 MB) +Number of open shells ... 0 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Number of open shells ... 2 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Number of open shells ... 4 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Coupling container construction done + +-------------- +CASSCF TIMINGS +-------------- + +Total time ... 6.5 sec +Sum of individual times ... 5.7 sec ( 88.2%) + +Calculation of AO operators + F(Core) operator ... 0.1 sec ( 1.0%) + G(Act) operator ... 0.1 sec ( 1.7%) +Calculation of MO transformed quantities + J(MO) operators ... 2.2 sec ( 33.2%) + AO->MO one electron integrals ... 0.0 sec ( 0.0%) +Configuration interaction steps + CI-setup phase ... 0.2 sec ( 3.2%) + CI-solution phase ... 3.1 sec ( 48.0%) + Generation of densities ... 0.0 sec ( 0.2%) +Orbital improvement steps + Orbital gradient ... 0.0 sec ( 0.1%) + O(1) converger ... 0.0 sec ( 0.5%) +CPCM steps + Total CPCM time ... 0.0 sec ( 0.1%) +Properties ... 0.0 sec ( 0.1%) + SOC integral calculation ... 0.0 sec ( 0.0%) + SSC RMEs (incl. integrals) ... 0.0 sec ( 0.0%) + SOC RMEs ... 0.0 sec ( 0.0%) + +Maximum memory used throughout the entire CASSCF-calculation: 30.8 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +------------------------------------------------------------------------------ + ORCA PROPERTY INTEGRAL CALCULATIONS +------------------------------------------------------------------------------ + +GBWName ... ho-h_cas_aDZ_scanSA.gbw +Number of atoms ... 3 +Number of basis functions ... 47 +Max core memory ... 2000 MB + +Dipole integrals ... YES +Quadrupole integrals ... NO +Linear momentum integrals ... NO +Angular momentum integrals ... YES +Higher moments length integrals ... NO +Higher moments velocity integrals ... NO +Kinetic energy integrals ... NO +GIAO right hand sides ... NO +GIAO dipole derivative integrals ... NO +SOC integrals ... NO +EPR diamagnetic integrals (GIAO) ... NO +EPR gauge integrals ... NO +Field gradient integrals ... NO ( 0 nuclei) +Spin-dipole/Fermi contact integrals ... NO ( 0 nuclei) +Contact density integrals ... NO ( 0 nuclei) +Nucleus-orbit integrals ... NO ( 0 nuclei) +Geometric perturbations ... NO ( 3 nuclei) + +Choice of electric origin ... Center of mass +Position of electric origin ... ( 0.2482, -2.4114, -0.0080) +Choice of magnetic origin ... GIAO +Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) + +Calculating integrals ... Electric Dipole (Length) done ( 0.0 sec) +Calculating integrals ... Angular Momentum (ElOri) done ( 0.0 sec) + +Property integrals calculated in 0.0 sec + +Maximum memory used throughout the entire PROPINT-calculation: 3.7 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + ORCA-CASSCF +------------------------------------------------------------------------------- + +Setting up the integral package ... done + + +========================================== +CASSCF UV, CD spectra and dipole moments +========================================== +Calculating Transition_Moments ... + +-------------- +CASSCF TIMINGS +-------------- + +Total time ... 0.1 sec +Sum of individual times ... 0.1 sec ( 94.5%) + +Calculation of AO operators +Calculation of MO transformed quantities +Configuration interaction steps + CI-setup phase ... 0.1 sec ( 94.5%) +Orbital improvement steps + +Maximum memory used throughout the entire CASSCF-calculation: 24.6 MB + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -75.918403087895 +------------------------- -------------------- + + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) +Two-electron gradient (SHARK) ... done ( 0.0 sec) + +WARNING: THERE ARE 3 CONSTRAINED CARTESIAN COORDINATES + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 O : -0.041962114 0.015975418 -0.000000001 + 2 H : 0.041923221 -0.015853999 0.000000001 + 3 H : 0.000038893 -0.000121420 0.000000001 + +Difference to translation invariance: + : -0.0000000000 0.0000000000 0.0000000000 + +Difference to rotation invariance: + : 0.0000000025 -0.0000000004 -0.0000041977 + +Norm of the Cartesian gradient ... 0.0634425329 +RMS gradient ... 0.0211475110 +MAX gradient ... 0.0419621141 + +------- +TIMINGS +------- + +Total SCF gradient time .... 0.024 sec + +Densities .... 0.001 sec ( 6.2%) +One electron gradient .... 0.005 sec ( 19.7%) +Two electron gradient .... 0.016 sec ( 69.7%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 11.5 MB +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (2022 redundants) done +Validating the new internal coordinates .... (2022 redundants) done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 3 +Number of internal coordinates .... 6 +Current Energy .... -75.918403088 Eh +Current gradient norm .... 0.063442533 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.300 +Evaluating the initial hessian .... (Almloef) done +Projecting the Hessian .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.990235987 +Lowest eigenvalues of augmented Hessian: + -0.005066822 0.056395317 0.314276358 1000.000000000 1000.000000000 +Length of the computed step .... 0.140775716 +The final length of the internal step .... 0.140775716 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0574714456 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0285905031 RMS(Int)= 0.0574579870 +Imposing constraints: + Iter 0: RMS(Cart)= 0.0000012084 RMS(Int)= 0.0000020737 +CONVERGED +done +Storing new coordinates .... done + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + RMS gradient 0.0159289289 0.0001000000 NO + MAX gradient 0.0339768240 0.0003000000 NO + RMS step 0.0574714456 0.0020000000 NO + MAX step 0.1130510658 0.0040000000 NO + ........................................................ + Max(Bonds) 0.0598 Max(Angles) 0.57 + Max(Dihed) 0.00 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(H 1,O 0) 1.0401 0.036938 -0.0598 0.9802 + 2. B(H 2,O 0) 3.3800 -0.009756 0.0000 3.3800 C + 3. B(H 2,H 1) 4.1418 0.009837 -0.0439 4.0979 + 4. A(H 1,O 0,H 2) 131.39 -0.008132 0.30 131.69 + 5. A(O 0,H 1,H 2) 37.75 0.003393 0.26 38.02 + 6. A(O 0,H 2,H 1) 10.86 0.004739 -0.57 10.29 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 6.223 %) +Internal coordinates : 0.000 s ( 0.495 %) +B/P matrices and projection : 0.000 s ( 3.324 %) +Hessian update/contruction : 0.001 s (49.187 %) +Making the step : 0.000 s ( 1.238 %) +Converting the step to Cartesian: 0.000 s ( 1.273 %) +Storing new data : 0.000 s (17.680 %) +Checking convergence : 0.000 s ( 0.035 %) +Final printing : 0.001 s (20.438 %) +Total time : 0.003 s + +Time for energy+gradient : 14.891 s +Time for complete geometry iter : 16.191 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 2 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + O 0.168554 -1.437256 -0.004254 + H 1.085806 -1.782942 -0.004254 + H -1.044928 1.717401 -0.004254 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 O 8.0000 0 15.999 0.318521 -2.716019 -0.008039 + 1 H 1.0000 0 1.008 2.051876 -3.369271 -0.008039 + 2 H 1.0000 0 1.008 -1.974628 3.245418 -0.008039 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + H 1 0 0 0.980229297636 0.00000000 0.00000000 + H 1 2 0 3.379999971674 131.68991696 0.00000000 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + H 1 0 0 1.852364920978 0.00000000 0.00000000 + H 1 2 0 6.387274279126 131.68991696 0.00000000 + + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021, v3 2022-2024 +------------------------------------------------------------------------------ + + +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 3 +Number of basis functions ... 47 +Number of shells ... 25 +Maximum angular momentum ... 2 +Integral batch strategy ... SHARK/LIBINT Hybrid +RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) +Printlevel ... 1 +Contraction scheme used ... PARTIAL GENERAL contraction +Prescreening option ... SCHWARTZ + Thresh ... 2.500e-11 + Tcut ... 2.500e-12 + Tpresel ... 2.500e-12 +Coulomb Range Separation ... NOT USED +Exchange Range Separation ... NOT USED +Multipole approximations ... NOT USED +Finite Nucleus Model ... NOT USED +CABS basis ... NOT available +Auxiliary Coulomb fitting basis ... NOT available +Auxiliary J/K fitting basis ... NOT available +Auxiliary Correlation fitting basis ... NOT available +Auxiliary 'external' fitting basis ... NOT available + +Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 25 +Save PGC pre-screening integrals ... done ( 0.0 sec) Dimension = 25 +Calculate PGC overlap integrals ... done ( 0.0 sec) Dimension = 19 +Calculating pre-screening integrals (ORCA) ... done ( 0.1 sec) Dimension = 19 +Check shell pair data ... done ( 0.0 sec) +Shell pair information +Shell pair cut-off parameter TPreSel ... 2.5e-12 +Total number of shell pairs ... 325 +Shell pairs after pre-screening ... 320 +Total number of primitive shell pairs ... 505 +Primitive shell pairs kept ... 465 + la=0 lb=0: 136 shell pairs + la=1 lb=0: 107 shell pairs + la=1 lb=1: 28 shell pairs + la=2 lb=0: 32 shell pairs + la=2 lb=1: 14 shell pairs + la=2 lb=2: 3 shell pairs + +Calculating one electron integrals ... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 5.700429013182 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 3.287e-03 +Time for diagonalization ... 0.000 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.001 sec +Total time needed ... 0.005 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit +Diffuse basis detected: some atoms will have their outermost + angular grid increased by 1. + +Total number of grid points ... 13619 +Total number of batches ... 214 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4540 + +--------------------- +SHARK GRID GENERATION +--------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit +Diffuse basis detected: some atoms will have their outermost + angular grid increased by 1. +Steep s-basis detected: some atoms will have their radial + grid points doubled. + +Total number of grid points ... 20183 +Total number of batches ... 318 +Average number of points per batch ... 63 +Average number of grid points per atom ... 6728 +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 0.3 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 11.4 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +Occupation numbers will be reassigned to an Aufbau configuration + **** ENERGY FILE WAS UPDATED (ho-h_cas_aDZ_scanSA.en.tmp) **** +Finished Guess after 0.3 sec +Maximum memory used throughout the entire GUESS-calculation: 3.6 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + ORCA-CASSCF +------------------------------------------------------------------------------- + +Setting up the integral package ... Building the CAS space ... done (35 configurations for Mult=3) +Building the CAS space ... done (45 configurations for Mult=1) + +SYSTEM-SPECIFIC SETTINGS: +Number of active electrons ... 6 +Number of active orbitals ... 5 +Total number of electrons ... 10 +Total number of orbitals ... 41 + +Determined orbital ranges: + Internal 0 - 1 ( 2 orbitals) + Active 2 - 6 ( 5 orbitals) + External 7 - 40 ( 34 orbitals) +Number of rotation parameters ... 248 + +CI-STEP: +CI strategy ... General CI +Number of multiplicity blocks ... 2 +BLOCK 0 WEIGHT= 0.5000 + Multiplicity ... 3 + #(Configurations) ... 35 + #(CSFs) ... 45 + #(Roots) ... 1 + ROOT=0 WEIGHT= 0.500000 + +BLOCK 1 WEIGHT= 0.5000 + Multiplicity ... 1 + #(Configurations) ... 45 + #(CSFs) ... 50 + #(Roots) ... 2 + ROOT=0 WEIGHT= 0.250000 + ROOT=1 WEIGHT= 0.250000 + + PrintLevel ... 1 + N(GuessMat) ... 2048 + MaxDim(CI) ... 10 + MaxIter(CI) ... 64 + Energy Tolerance CI ... 2.50e-09 + Residual Tolerance CI ... 2.50e-09 + Shift(CI) ... 1.00e-04 + +INTEGRAL-TRANSFORMATION-STEP: + Algorithm ... EXACT + +ORBITAL-IMPROVEMENT-STEP: + Algorithm ... SuperCI(PT) + Default Parametrization ... CAYLEY + Act-Act rotations ... depends on algorithm used + + Note: SuperCI(PT) will ignore FreezeIE, FreezeAct and FreezeGrad. In general Default settings are encouraged. + In conjunction with ShiftUp, ShiftDn or GradScaling the performance of SuperCI(PT) is less optimal. + + MaxRot ... 2.00e-01 + Max. no of vectors (DIIS) ... 15 + DThresh (cut-off) metric ... 1.00e-06 + Switch step at gradient ... 3.00e-02 + Switch step at iteration ... 50 + Switch step to ... SuperCI(PT) + +SCF-SETTINGS: + Incremental ... on + RIJCOSX approximation ... off + RI-JK approximation ... off + AO integral handling ... DIRECT + Integral Neglect Thresh ... 2.50e-11 + Primitive cutoff TCut ... 2.50e-12 + Energy convergence tolerance ... 2.50e-08 + Orbital gradient convergence ... 2.50e-04 + Max. number of iterations ... 75 + + +FINAL ORBITALS: + Active Orbitals ... natural + Internal Orbitals ... canonical + External Orbitals ... canonical + +------------------ +CAS-SCF ITERATIONS +------------------ + + +MACRO-ITERATION 1: + --- Inactive Energy E0 = -64.73930793 Eh +CI-ITERATION 0: + -75.911406108 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.911337702 0.000000000000 ( 0.00) + -75.909684821 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + + <<<<<<<<<<<<<<<<<>>>>>>>>>>>>>>>>> + +BLOCK 0 MULT= 3 NROOTS= 1 +ROOT 0: E= -75.9114061076 Eh + 0.98632 [ 34]: 22110 + 0.01169 [ 3]: 02112 + +BLOCK 1 MULT= 1 NROOTS= 2 +ROOT 0: E= -75.9113377022 Eh + 0.98622 [ 43]: 22110 + 0.01169 [ 5]: 02112 +ROOT 1: E= -75.9096848215 Eh 0.045 eV 362.8 cm**-1 + 0.98124 [ 38]: 21210 + 0.01163 [ 2]: 01212 + 0.00453 [ 44]: 22200 + + <<<<<<<<<<<<<<<<<>>>>>>>>>>>>>>>>> + + E(CAS)= -75.910958685 Eh DE= 0.000000e+00 + --- Energy gap subspaces: Ext-Act = -0.593 Act-Int = 0.399 + N(occ)= 1.97509 1.75042 1.24991 0.99933 0.02524 + ||g|| = 8.452619e-01 Max(G)= 7.949197e-01 Rot=6,0 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.057362071 Max(X)(2,1) = 0.040354336 + --- SFit(Active Orbitals) + +MACRO-ITERATION 2: + --- Inactive Energy E0 = -64.78779662 Eh +CI-ITERATION 0: + -75.921017260 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.920946864 0.000000000000 ( 0.00) + -75.919058906 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.920510072 Eh DE= -9.551388e-03 + --- Energy gap subspaces: Ext-Act = -0.608 Act-Int = 0.432 + N(occ)= 1.97478 1.75039 1.24990 0.99934 0.02560 + ||g|| = 8.080806e-02 Max(G)= 3.970820e-02 Rot=6,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.024453138 Max(X)(2,1) = -0.017817099 + --- SFit(Active Orbitals) + +MACRO-ITERATION 3: + --- Inactive Energy E0 = -64.76297812 Eh +CI-ITERATION 0: + -75.921433734 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.921363216 0.000000000000 ( 0.00) + -75.919548325 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.920944752 Eh DE= -4.346798e-04 + --- Energy gap subspaces: Ext-Act = -0.608 Act-Int = 0.417 + N(occ)= 1.97492 1.75039 1.24990 0.99934 0.02545 + ||g|| = 4.303755e-02 Max(G)= 2.860449e-02 Rot=6,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.011245655 Max(X)(2,1) = -0.008618163 + --- SFit(Active Orbitals) + +MACRO-ITERATION 4: + --- Inactive Energy E0 = -64.74825928 Eh +CI-ITERATION 0: + -75.921608518 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.921537866 0.000000000000 ( 0.00) + -75.919742559 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.921124365 Eh DE= -1.796133e-04 + --- Energy gap subspaces: Ext-Act = -0.614 Act-Int = 0.408 + N(occ)= 1.97512 1.75039 1.24990 0.99934 0.02525 + ||g|| = 2.284423e-02 Max(G)= 1.504207e-02 Rot=6,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.009798585 Max(X)(2,1) = -0.008292054 + --- SFit(Active Orbitals) + +MACRO-ITERATION 5: + --- Inactive Energy E0 = -64.72102164 Eh +CI-ITERATION 0: + -75.921703587 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.921632814 0.000000000000 ( 0.00) + -75.919842719 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.921220677 Eh DE= -9.631161e-05 + --- Energy gap subspaces: Ext-Act = -0.624 Act-Int = 0.388 + N(occ)= 1.97551 1.75039 1.24990 0.99934 0.02486 + ||g|| = 7.794489e-03 Max(G)= 3.133224e-03 Rot=6,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.005443537 Max(X)(2,1) = -0.004867837 + --- SFit(Active Orbitals) + +MACRO-ITERATION 6: + --- Inactive Energy E0 = -64.70222617 Eh +CI-ITERATION 0: + -75.921715046 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.921644291 0.000000000000 ( 0.00) + -75.919858527 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.921233228 Eh DE= -1.255050e-05 + --- Energy gap subspaces: Ext-Act = -0.629 Act-Int = 0.374 + N(occ)= 1.97572 1.75040 1.24990 0.99934 0.02464 + ||g|| = 2.527207e-03 Max(G)= 1.712125e-03 Rot=6,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.001207918 Max(X)(2,1) = -0.001046599 + --- SFit(Active Orbitals) + +MACRO-ITERATION 7: + --- Inactive Energy E0 = -64.69798810 Eh +CI-ITERATION 0: + -75.921716690 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.921645907 0.000000000000 ( 0.00) + -75.919857347 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.921234159 Eh DE= -9.310383e-07 + --- Energy gap subspaces: Ext-Act = -0.630 Act-Int = 0.371 + N(occ)= 1.97576 1.75040 1.24990 0.99934 0.02460 + ||g|| = 6.450823e-04 Max(G)= 2.988119e-04 Rot=6,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.000422097 Max(X)(2,1) = -0.000265375 + --- SFit(Active Orbitals) + +MACRO-ITERATION 8: + --- Inactive Energy E0 = -64.69699575 Eh +CI-ITERATION 0: + -75.921717016 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.921646238 0.000000000000 ( 0.00) + -75.919856647 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.921234229 Eh DE= -7.078546e-08 + --- Energy gap subspaces: Ext-Act = -0.630 Act-Int = 0.370 + N(occ)= 1.97576 1.75040 1.24990 0.99934 0.02460 + ||g|| = 1.827124e-04 Max(G)= 1.016514e-04 Rot=6,1 + ---- THE CAS-SCF GRADIENT HAS CONVERGED ---- + --- FINALIZING ORBITALS --- + ---- DOING ONE FINAL ITERATION FOR PRINTING ---- + --- Canonicalize Internal Space + --- Canonicalize External Space + +MACRO-ITERATION 9: + --- Inactive Energy E0 = -64.69699575 Eh + --- All densities will be recomputed +CI-ITERATION 0: + -75.921717016 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.921646238 0.000000000000 ( 0.00) + -75.919856647 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.921234229 Eh DE= -1.855938e-11 + --- Energy gap subspaces: Ext-Act = -0.631 Act-Int = 0.370 + N(occ)= 1.97585 1.75040 1.24990 0.99934 0.02451 + ||g|| = 1.827123e-04 Max(G)= -1.016075e-04 Rot=6,1 +-------------- +CASSCF RESULTS +-------------- + +Final CASSCF energy : -75.921234229 Eh -2065.9218 eV + + +--------------------------------------------- +CAS-SCF STATES FOR BLOCK 0 MULT= 3 NROOTS= 1 +--------------------------------------------- + +ROOT 0: E= -75.9217170165 Eh + 0.98670 [ 34]: 22110 + 0.01132 [ 3]: 02112 + + +--------------------------------------------- +CAS-SCF STATES FOR BLOCK 1 MULT= 1 NROOTS= 2 +--------------------------------------------- + +ROOT 0: E= -75.9216462377 Eh + 0.98660 [ 43]: 22110 + 0.01132 [ 5]: 02112 +ROOT 1: E= -75.9198566468 Eh 0.049 eV 392.8 cm**-1 + 0.98182 [ 38]: 21210 + 0.01128 [ 2]: 01212 + 0.00442 [ 44]: 22200 + + +----------------------------- +SA-CASSCF TRANSITION ENERGIES +------------------------------ + +LOWEST ROOT (ROOT 0 ,MULT 3) = -75.921717016 Eh -2065.935 eV + +STATE ROOT MULT DE/a.u. DE/eV DE/cm**-1 + 1: 0 1 0.000071 0.002 15.5 + 2: 1 1 0.001860 0.051 408.3 + + +-------------- +DENSITY MATRIX +-------------- + + 0 1 2 3 4 + 0 1.975850 0.000000 0.000000 -0.000000 -0.000000 + 1 0.000000 1.750399 0.000000 -0.000000 0.000000 + 2 0.000000 0.000000 1.249902 0.000000 -0.000000 + 3 -0.000000 -0.000000 0.000000 0.999336 0.000000 + 4 -0.000000 0.000000 -0.000000 0.000000 0.024513 +Trace of the electron density: 6.000000 +Extracting Spin-Density from 2-RDM (MULT=3) ... done +Extracting Spin-Density from 2-RDM (MULT=1) ... done + +------------------- +SPIN-DENSITY MATRIX +------------------- + + 0 1 2 3 4 + 0 0.000479 -0.000002 -0.000000 -0.000132 0.017409 + 1 -0.000002 0.000145 -0.000000 0.008430 0.000008 + 2 -0.000000 -0.000000 0.498998 -0.000000 -0.000000 + 3 -0.000132 0.008430 -0.000000 0.499854 0.000072 + 4 0.017409 0.000008 -0.000000 0.000072 0.000524 +Trace of the spin density: 1.000000 + +----------------- +ENERGY COMPONENTS +----------------- + +One electron energy : -115.761773892 Eh -3150.0380 eV +Two electron energy : 34.140110649 Eh 928.9996 eV +Nuclear repulsion energy : 5.700429013 Eh 155.1166 eV + ---------------- + -75.921234229 + +Kinetic energy : 75.855177829 Eh 2064.1243 eV +Potential energy : -151.776412059 Eh -4130.0461 eV +Virial ratio : -2.000870823 + ---------------- + -75.921234229 + +Core energy : -64.696995745 Eh -1760.4948 eV + + +---------------------------- +LOEWDIN REDUCED ACTIVE MOs +---------------------------- + + 0 1 2 3 4 5 + -20.63067 -1.16610 -0.79590 -0.46775 -0.32377 -0.17692 + 2.00000 2.00000 1.97585 1.75040 1.24990 0.99934 + -------- -------- -------- -------- -------- -------- + 0 O s 99.5 76.3 2.6 0.0 0.0 0.1 + 0 O pz 0.0 0.0 0.0 0.0 93.9 0.0 + 0 O px 0.0 8.2 55.8 11.6 0.0 0.1 + 0 O py 0.0 1.2 7.9 81.6 0.0 0.8 + 1 H s 0.1 4.6 29.7 0.0 0.0 0.1 + 1 H pz 0.0 0.0 0.0 0.0 6.0 0.0 + 1 H px 0.4 8.4 2.2 0.8 0.0 0.0 + 1 H py 0.1 1.2 0.3 5.8 0.0 0.0 + 2 H s 0.0 0.1 0.0 0.1 0.0 98.8 + + 6 7 8 9 10 11 + 0.68418 0.05362 0.09105 0.19333 0.19343 0.22991 + 0.02451 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 O s 7.1 0.4 0.0 0.7 0.0 1.7 + 0 O pz 0.0 0.0 0.0 0.0 91.1 0.0 + 0 O px 34.9 0.1 0.2 71.4 0.0 11.1 + 0 O py 5.0 0.7 0.1 16.7 0.0 60.0 + 1 H s 34.8 94.6 2.3 1.0 0.0 1.1 + 1 H px 8.9 0.8 0.1 0.6 0.0 0.2 + 2 H s 0.0 2.9 95.2 0.1 0.0 0.6 + 2 H pz 0.0 0.0 0.0 0.0 5.5 0.0 + 2 H px 0.0 0.1 0.3 5.7 0.0 0.9 + 2 H py 0.0 0.2 1.6 1.6 0.0 18.7 + + +------------------------------------------------------------- + Forming the transition density ... done in 0.0 sec +------------------------------------------------------------- +Memory for address arrays ... done +Make address arrays ... done +Memory for buffers ... done +Setting up spin-function prototypes ... (MAXOPEN=4) 2 4 6 done +Trivial cases - DOMO's ... done ( 0.0 MB) +Number of open shells ... 2 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Number of open shells ... 4 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Coupling container construction done +Memory for address arrays ... done +Make address arrays ... done +Memory for buffers ... done +Setting up spin-function prototypes ... (MAXOPEN=4) 0 2 4 6 done +Trivial cases - DOMO's ... done ( 0.0 MB) +Number of open shells ... 0 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Number of open shells ... 2 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Number of open shells ... 4 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Coupling container construction done + +-------------- +CASSCF TIMINGS +-------------- + +Total time ... 5.6 sec +Sum of individual times ... 5.2 sec ( 93.5%) + +Calculation of AO operators + F(Core) operator ... 0.1 sec ( 1.3%) + G(Act) operator ... 0.1 sec ( 1.6%) +Calculation of MO transformed quantities + J(MO) operators ... 2.6 sec ( 46.8%) + AO->MO one electron integrals ... 0.0 sec ( 0.0%) +Configuration interaction steps + CI-setup phase ... 0.2 sec ( 3.4%) + CI-solution phase ... 2.1 sec ( 38.3%) + Generation of densities ... 0.0 sec ( 0.2%) +Orbital improvement steps + Orbital gradient ... 0.0 sec ( 0.2%) + O(1) converger ... 0.1 sec ( 1.6%) +CPCM steps + Total CPCM time ... 0.0 sec ( 0.1%) +Properties ... 0.0 sec ( 0.1%) + SOC integral calculation ... 0.0 sec ( 0.0%) + SSC RMEs (incl. integrals) ... 0.0 sec ( 0.0%) + SOC RMEs ... 0.0 sec ( 0.0%) + +Maximum memory used throughout the entire CASSCF-calculation: 30.8 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +------------------------------------------------------------------------------ + ORCA PROPERTY INTEGRAL CALCULATIONS +------------------------------------------------------------------------------ + +GBWName ... ho-h_cas_aDZ_scanSA.gbw +Number of atoms ... 3 +Number of basis functions ... 47 +Max core memory ... 2000 MB + +Dipole integrals ... YES +Quadrupole integrals ... NO +Linear momentum integrals ... NO +Angular momentum integrals ... YES +Higher moments length integrals ... NO +Higher moments velocity integrals ... NO +Kinetic energy integrals ... NO +GIAO right hand sides ... NO +GIAO dipole derivative integrals ... NO +SOC integrals ... NO +EPR diamagnetic integrals (GIAO) ... NO +EPR gauge integrals ... NO +Field gradient integrals ... NO ( 0 nuclei) +Spin-dipole/Fermi contact integrals ... NO ( 0 nuclei) +Contact density integrals ... NO ( 0 nuclei) +Nucleus-orbit integrals ... NO ( 0 nuclei) +Geometric perturbations ... NO ( 3 nuclei) + +Choice of electric origin ... Center of mass +Position of electric origin ... ( 0.2872, -2.4190, -0.0080) +Choice of magnetic origin ... GIAO +Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) + +Calculating integrals ... Electric Dipole (Length) done ( 0.0 sec) +Calculating integrals ... Angular Momentum (ElOri) done ( 0.0 sec) + +Property integrals calculated in 0.0 sec + +Maximum memory used throughout the entire PROPINT-calculation: 3.7 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + ORCA-CASSCF +------------------------------------------------------------------------------- + +Setting up the integral package ... done + + +========================================== +CASSCF UV, CD spectra and dipole moments +========================================== +Calculating Transition_Moments ... + +-------------- +CASSCF TIMINGS +-------------- + +Total time ... 0.1 sec +Sum of individual times ... 0.1 sec ( 94.6%) + +Calculation of AO operators +Calculation of MO transformed quantities +Configuration interaction steps + CI-setup phase ... 0.1 sec ( 94.6%) +Orbital improvement steps + +Maximum memory used throughout the entire CASSCF-calculation: 24.6 MB + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -75.921234229365 +------------------------- -------------------- + + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) +Two-electron gradient (SHARK) ... done ( 0.0 sec) + +WARNING: THERE ARE 3 CONSTRAINED CARTESIAN COORDINATES + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 O : -0.001920370 0.000848559 -0.000000002 + 2 H : 0.001877152 -0.000723861 0.000000001 + 3 H : 0.000043218 -0.000124698 0.000000000 + +Difference to translation invariance: + : -0.0000000000 -0.0000000000 0.0000000000 + +Difference to rotation invariance: + : 0.0000000020 -0.0000000008 -0.0000001458 + +Norm of the Cartesian gradient ... 0.0029108357 +RMS gradient ... 0.0009702786 +MAX gradient ... 0.0019203699 + +------- +TIMINGS +------- + +Total SCF gradient time .... 0.022 sec + +Densities .... 0.002 sec ( 8.2%) +One electron gradient .... 0.004 sec ( 18.4%) +Two electron gradient .... 0.015 sec ( 68.5%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 11.5 MB +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (2022 redundants) done +Validating the new internal coordinates .... (2022 redundants) done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 3 +Number of internal coordinates .... 6 +Current Energy .... -75.921234229 Eh +Current gradient norm .... 0.002910836 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.300 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.999976181 +Lowest eigenvalues of augmented Hessian: + -0.000010701 0.056387202 0.300158368 999.182431351 1000.000000000 +Length of the computed step .... 0.006902199 +The final length of the internal step .... 0.006902199 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0028178110 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0013805740 RMS(Int)= 0.0028177814 +Imposing constraints: + Iter 0: RMS(Cart)= 0.0000014432 RMS(Int)= 0.0000025931 +CONVERGED +done +Storing new coordinates .... done +The predicted energy change is .... -0.000005351 +Previously predicted energy change .... -0.002583618 +Actually observed energy change .... -0.002831141 +Ratio of predicted to observed change .... 1.095805156 +New trust radius .... 0.450000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0028311415 0.0000050000 NO + RMS gradient 0.0007082157 0.0001000000 NO + MAX gradient 0.0015024475 0.0003000000 NO + RMS step 0.0028178110 0.0020000000 NO + MAX step 0.0053093655 0.0040000000 NO + ........................................................ + Max(Bonds) 0.0028 Max(Angles) 0.03 + Max(Dihed) 0.00 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(H 1,O 0) 0.9802 0.001674 -0.0028 0.9774 + 2. B(H 2,O 0) 3.3800 -0.000543 -0.0000 3.3800 C + 3. B(H 2,H 1) 4.0979 0.000420 -0.0023 4.0955 + 4. A(H 1,O 0,H 2) 131.69 -0.000320 -0.01 131.68 + 5. A(O 0,H 1,H 2) 38.02 0.000114 0.03 38.05 + 6. A(O 0,H 2,H 1) 10.29 0.000206 -0.02 10.27 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 6.367 %) +Internal coordinates : 0.000 s ( 0.452 %) +B/P matrices and projection : 0.000 s ( 2.973 %) +Hessian update/contruction : 0.002 s (52.456 %) +Making the step : 0.000 s ( 1.648 %) +Converting the step to Cartesian: 0.000 s ( 1.261 %) +Storing new data : 0.000 s (15.579 %) +Checking convergence : 0.000 s ( 0.259 %) +Final printing : 0.001 s (18.940 %) +Total time : 0.003 s + +Time for energy+gradient : 13.920 s +Time for complete geometry iter : 15.226 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 3 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + O 0.169625 -1.437607 -0.004254 + H 1.084369 -1.781968 -0.004254 + H -1.044563 1.716779 -0.004254 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 O 8.0000 0 15.999 0.320546 -2.716683 -0.008039 + 1 H 1.0000 0 1.008 2.049161 -3.367431 -0.008039 + 2 H 1.0000 0 1.008 -1.973938 3.244242 -0.008039 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + H 1 0 0 0.977415407781 0.00000000 0.00000000 + H 1 2 0 3.379999961920 131.68191707 0.00000000 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + H 1 0 0 1.847047439781 0.00000000 0.00000000 + H 1 2 0 6.387274260693 131.68191707 0.00000000 + + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021, v3 2022-2024 +------------------------------------------------------------------------------ + + +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 3 +Number of basis functions ... 47 +Number of shells ... 25 +Maximum angular momentum ... 2 +Integral batch strategy ... SHARK/LIBINT Hybrid +RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) +Printlevel ... 1 +Contraction scheme used ... PARTIAL GENERAL contraction +Prescreening option ... SCHWARTZ + Thresh ... 2.500e-11 + Tcut ... 2.500e-12 + Tpresel ... 2.500e-12 +Coulomb Range Separation ... NOT USED +Exchange Range Separation ... NOT USED +Multipole approximations ... NOT USED +Finite Nucleus Model ... NOT USED +CABS basis ... NOT available +Auxiliary Coulomb fitting basis ... NOT available +Auxiliary J/K fitting basis ... NOT available +Auxiliary Correlation fitting basis ... NOT available +Auxiliary 'external' fitting basis ... NOT available + +Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 25 +Save PGC pre-screening integrals ... done ( 0.0 sec) Dimension = 25 +Calculate PGC overlap integrals ... done ( 0.0 sec) Dimension = 19 +Calculating pre-screening integrals (ORCA) ... done ( 0.1 sec) Dimension = 19 +Check shell pair data ... done ( 0.0 sec) +Shell pair information +Shell pair cut-off parameter TPreSel ... 2.5e-12 +Total number of shell pairs ... 325 +Shell pairs after pre-screening ... 320 +Total number of primitive shell pairs ... 505 +Primitive shell pairs kept ... 465 + la=0 lb=0: 136 shell pairs + la=1 lb=0: 107 shell pairs + la=1 lb=1: 28 shell pairs + la=2 lb=0: 32 shell pairs + la=2 lb=1: 14 shell pairs + la=2 lb=2: 3 shell pairs + +Calculating one electron integrals ... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 5.712934994726 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 3.269e-03 +Time for diagonalization ... 0.001 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.001 sec +Total time needed ... 0.005 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit +Diffuse basis detected: some atoms will have their outermost + angular grid increased by 1. + +Total number of grid points ... 13619 +Total number of batches ... 215 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4540 + +--------------------- +SHARK GRID GENERATION +--------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit +Diffuse basis detected: some atoms will have their outermost + angular grid increased by 1. +Steep s-basis detected: some atoms will have their radial + grid points doubled. + +Total number of grid points ... 20182 +Total number of batches ... 317 +Average number of points per batch ... 63 +Average number of grid points per atom ... 6727 +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 0.3 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 11.4 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +Occupation numbers will be reassigned to an Aufbau configuration + **** ENERGY FILE WAS UPDATED (ho-h_cas_aDZ_scanSA.en.tmp) **** +Finished Guess after 0.3 sec +Maximum memory used throughout the entire GUESS-calculation: 3.6 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + ORCA-CASSCF +------------------------------------------------------------------------------- + +Setting up the integral package ... Building the CAS space ... done (35 configurations for Mult=3) +Building the CAS space ... done (45 configurations for Mult=1) + +SYSTEM-SPECIFIC SETTINGS: +Number of active electrons ... 6 +Number of active orbitals ... 5 +Total number of electrons ... 10 +Total number of orbitals ... 41 + +Determined orbital ranges: + Internal 0 - 1 ( 2 orbitals) + Active 2 - 6 ( 5 orbitals) + External 7 - 40 ( 34 orbitals) +Number of rotation parameters ... 248 + +CI-STEP: +CI strategy ... General CI +Number of multiplicity blocks ... 2 +BLOCK 0 WEIGHT= 0.5000 + Multiplicity ... 3 + #(Configurations) ... 35 + #(CSFs) ... 45 + #(Roots) ... 1 + ROOT=0 WEIGHT= 0.500000 + +BLOCK 1 WEIGHT= 0.5000 + Multiplicity ... 1 + #(Configurations) ... 45 + #(CSFs) ... 50 + #(Roots) ... 2 + ROOT=0 WEIGHT= 0.250000 + ROOT=1 WEIGHT= 0.250000 + + PrintLevel ... 1 + N(GuessMat) ... 2048 + MaxDim(CI) ... 10 + MaxIter(CI) ... 64 + Energy Tolerance CI ... 2.50e-09 + Residual Tolerance CI ... 2.50e-09 + Shift(CI) ... 1.00e-04 + +INTEGRAL-TRANSFORMATION-STEP: + Algorithm ... EXACT + +ORBITAL-IMPROVEMENT-STEP: + Algorithm ... SuperCI(PT) + Default Parametrization ... CAYLEY + Act-Act rotations ... depends on algorithm used + + Note: SuperCI(PT) will ignore FreezeIE, FreezeAct and FreezeGrad. In general Default settings are encouraged. + In conjunction with ShiftUp, ShiftDn or GradScaling the performance of SuperCI(PT) is less optimal. + + MaxRot ... 2.00e-01 + Max. no of vectors (DIIS) ... 15 + DThresh (cut-off) metric ... 1.00e-06 + Switch step at gradient ... 3.00e-02 + Switch step at iteration ... 50 + Switch step to ... SuperCI(PT) + +SCF-SETTINGS: + Incremental ... on + RIJCOSX approximation ... off + RI-JK approximation ... off + AO integral handling ... DIRECT + Integral Neglect Thresh ... 2.50e-11 + Primitive cutoff TCut ... 2.50e-12 + Energy convergence tolerance ... 2.50e-08 + Orbital gradient convergence ... 2.50e-04 + Max. number of iterations ... 75 + + +FINAL ORBITALS: + Active Orbitals ... natural + Internal Orbitals ... canonical + External Orbitals ... canonical + +------------------ +CAS-SCF ITERATIONS +------------------ + + +MACRO-ITERATION 1: + --- Inactive Energy E0 = -64.68961665 Eh +CI-ITERATION 0: + -75.921692855 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.921622193 0.000000000000 ( 0.00) + -75.919840431 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + + <<<<<<<<<<<<<<<<<>>>>>>>>>>>>>>>>> + +BLOCK 0 MULT= 3 NROOTS= 1 +ROOT 0: E= -75.9216928547 Eh + 0.98685 [ 34]: 22110 + 0.01120 [ 3]: 02112 + +BLOCK 1 MULT= 1 NROOTS= 2 +ROOT 0: E= -75.9216221928 Eh + 0.98675 [ 43]: 22110 + 0.01120 [ 5]: 02112 +ROOT 1: E= -75.9198404309 Eh 0.048 eV 391.1 cm**-1 + 0.98196 [ 38]: 21210 + 0.01116 [ 2]: 01212 + 0.00442 [ 44]: 22200 + + <<<<<<<<<<<<<<<<<>>>>>>>>>>>>>>>>> + + E(CAS)= -75.921212083 Eh DE= 0.000000e+00 + --- Energy gap subspaces: Ext-Act = -0.634 Act-Int = 0.368 + N(occ)= 1.97612 1.75040 1.24990 0.99934 0.02424 + ||g|| = 4.426564e-02 Max(G)= -4.190628e-02 Rot=6,0 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.002744741 Max(X)(2,1) = 0.001886166 + --- SFit(Active Orbitals) + +MACRO-ITERATION 2: + --- Inactive Energy E0 = -64.69157785 Eh +CI-ITERATION 0: + -75.921720290 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.921649539 0.000000000000 ( 0.00) + -75.919856352 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.921236618 Eh DE= -2.453470e-05 + --- Energy gap subspaces: Ext-Act = -0.635 Act-Int = 0.370 + N(occ)= 1.97609 1.75040 1.24990 0.99934 0.02427 + ||g|| = 4.127543e-03 Max(G)= -2.075825e-03 Rot=6,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.001158738 Max(X)(2,1) = -0.000876262 + --- SFit(Active Orbitals) + +MACRO-ITERATION 3: + --- Inactive Energy E0 = -64.69026154 Eh +CI-ITERATION 0: + -75.921720523 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.921649764 0.000000000000 ( 0.00) + -75.919860033 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.921237710 Eh DE= -1.092352e-06 + --- Energy gap subspaces: Ext-Act = -0.635 Act-Int = 0.369 + N(occ)= 1.97609 1.75040 1.24990 0.99934 0.02427 + ||g|| = 2.218721e-03 Max(G)= -1.492001e-03 Rot=6,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.000566030 Max(X)(2,1) = -0.000449795 + --- SFit(Active Orbitals) + +MACRO-ITERATION 4: + --- Inactive Energy E0 = -64.68947348 Eh +CI-ITERATION 0: + -75.921720808 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.921650040 0.000000000000 ( 0.00) + -75.919861051 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.921238176 Eh DE= -4.661460e-07 + --- Energy gap subspaces: Ext-Act = -0.635 Act-Int = 0.369 + N(occ)= 1.97610 1.75040 1.24990 0.99934 0.02426 + ||g|| = 1.200564e-03 Max(G)= -7.942588e-04 Rot=6,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.000494091 Max(X)(2,1) = -0.000420817 + --- SFit(Active Orbitals) + +MACRO-ITERATION 5: + --- Inactive Energy E0 = -64.68780711 Eh +CI-ITERATION 0: + -75.921720998 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.921650224 0.000000000000 ( 0.00) + -75.919861574 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.921238448 Eh DE= -2.718951e-07 + --- Energy gap subspaces: Ext-Act = -0.636 Act-Int = 0.367 + N(occ)= 1.97613 1.75040 1.24990 0.99934 0.02423 + ||g|| = 3.284572e-04 Max(G)= -1.839179e-04 Rot=6,0 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.000236771 Max(X)(2,1) = -0.000209776 + --- SFit(Active Orbitals) + +MACRO-ITERATION 6: + --- Inactive Energy E0 = -64.68697413 Eh +CI-ITERATION 0: + -75.921720988 0.000000000000 ( 0.13) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.921650213 0.000000000000 ( 0.00) + -75.919861675 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.921238466 Eh DE= -1.780977e-08 + --- Energy gap subspaces: Ext-Act = -0.636 Act-Int = 0.367 + N(occ)= 1.97614 1.75040 1.24990 0.99934 0.02422 + ||g|| = 1.015700e-04 Max(G)= -4.250512e-05 Rot=34,2 + ---- THE CAS-SCF ENERGY HAS CONVERGED ---- + ---- THE CAS-SCF GRADIENT HAS CONVERGED ---- + --- FINALIZING ORBITALS --- + ---- DOING ONE FINAL ITERATION FOR PRINTING ---- + --- Canonicalize Internal Space + --- Canonicalize External Space + +MACRO-ITERATION 7: + --- Inactive Energy E0 = -64.68697413 Eh + --- All densities will be recomputed +CI-ITERATION 0: + -75.921720988 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.921650214 0.000000000000 ( 0.00) + -75.919861675 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.921238466 Eh DE= -5.802292e-11 + --- Energy gap subspaces: Ext-Act = -0.636 Act-Int = 0.367 + N(occ)= 1.97614 1.75040 1.24990 0.99934 0.02422 + ||g|| = 1.015700e-04 Max(G)= -4.258577e-05 Rot=34,2 +-------------- +CASSCF RESULTS +-------------- + +Final CASSCF energy : -75.921238466 Eh -2065.9219 eV + + +--------------------------------------------- +CAS-SCF STATES FOR BLOCK 0 MULT= 3 NROOTS= 1 +--------------------------------------------- + +ROOT 0: E= -75.9217209882 Eh + 0.98686 [ 34]: 22110 + 0.01119 [ 3]: 02112 + + +--------------------------------------------- +CAS-SCF STATES FOR BLOCK 1 MULT= 1 NROOTS= 2 +--------------------------------------------- + +ROOT 0: E= -75.9216502135 Eh + 0.98675 [ 43]: 22110 + 0.01119 [ 5]: 02112 +ROOT 1: E= -75.9198616752 Eh 0.049 eV 392.5 cm**-1 + 0.98197 [ 38]: 21210 + 0.01115 [ 2]: 01212 + 0.00442 [ 44]: 22200 + + +----------------------------- +SA-CASSCF TRANSITION ENERGIES +------------------------------ + +LOWEST ROOT (ROOT 0 ,MULT 3) = -75.921720988 Eh -2065.935 eV + +STATE ROOT MULT DE/a.u. DE/eV DE/cm**-1 + 1: 0 1 0.000071 0.002 15.5 + 2: 1 1 0.001859 0.051 408.1 + + +-------------- +DENSITY MATRIX +-------------- + + 0 1 2 3 4 + 0 1.976139 -0.000000 0.000000 0.000000 0.000000 + 1 -0.000000 1.750400 -0.000000 -0.000000 0.000000 + 2 0.000000 -0.000000 1.249902 -0.000000 0.000000 + 3 0.000000 -0.000000 -0.000000 0.999337 0.000000 + 4 0.000000 0.000000 0.000000 0.000000 0.024222 +Trace of the electron density: 6.000000 +Extracting Spin-Density from 2-RDM (MULT=3) ... done +Extracting Spin-Density from 2-RDM (MULT=1) ... done + +------------------- +SPIN-DENSITY MATRIX +------------------- + + 0 1 2 3 4 + 0 0.000472 0.000002 -0.000000 0.000131 -0.017290 + 1 0.000002 0.000145 0.000000 0.008429 0.000008 + 2 -0.000000 0.000000 0.499011 0.000000 0.000000 + 3 0.000131 0.008429 0.000000 0.499854 0.000070 + 4 -0.017290 0.000008 0.000000 0.000070 0.000518 +Trace of the spin density: 1.000000 + +----------------- +ENERGY COMPONENTS +----------------- + +One electron energy : -115.784028035 Eh -3150.6436 eV +Two electron energy : 34.149854574 Eh 929.2648 eV +Nuclear repulsion energy : 5.712934995 Eh 155.4569 eV + ---------------- + -75.921238466 + +Kinetic energy : 75.859723347 Eh 2064.2480 eV +Potential energy : -151.780961813 Eh -4130.1699 eV +Virial ratio : -2.000810906 + ---------------- + -75.921238466 + +Core energy : -64.686974130 Eh -1760.2221 eV + + +---------------------------- +LOEWDIN REDUCED ACTIVE MOs +---------------------------- + + 0 1 2 3 4 5 + -20.63046 -1.16529 -0.79844 -0.46785 -0.32387 -0.17691 + 2.00000 2.00000 1.97614 1.75040 1.24990 0.99934 + -------- -------- -------- -------- -------- -------- + 0 O s 99.5 76.2 2.7 0.0 0.0 0.1 + 0 O pz 0.0 0.0 0.0 0.0 93.9 0.0 + 0 O px 0.0 8.3 55.7 11.6 0.0 0.1 + 0 O py 0.0 1.2 7.9 81.6 0.0 0.8 + 1 H s 0.1 4.7 29.8 0.0 0.0 0.1 + 1 H pz 0.0 0.0 0.0 0.0 6.1 0.0 + 1 H px 0.4 8.4 2.2 0.8 0.0 0.0 + 1 H py 0.1 1.2 0.3 5.8 0.0 0.0 + 2 H s 0.0 0.1 0.0 0.1 0.0 98.8 + + 6 7 8 9 10 11 + 0.68949 0.05357 0.09105 0.19329 0.19336 0.22988 + 0.02422 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 O s 7.2 0.4 0.0 0.7 0.0 1.7 + 0 O pz 0.0 0.0 0.0 0.0 91.1 0.0 + 0 O px 34.9 0.1 0.2 71.4 0.0 11.2 + 0 O py 4.9 0.7 0.1 16.7 0.0 60.0 + 1 H s 34.8 94.6 2.3 1.0 0.0 1.1 + 1 H px 9.0 0.8 0.1 0.6 0.0 0.2 + 2 H s 0.0 2.9 95.2 0.1 0.0 0.6 + 2 H pz 0.0 0.0 0.0 0.0 5.5 0.0 + 2 H px 0.0 0.1 0.3 5.7 0.0 0.9 + 2 H py 0.0 0.2 1.6 1.6 0.0 18.7 + + +------------------------------------------------------------- + Forming the transition density ... done in 0.0 sec +------------------------------------------------------------- +Memory for address arrays ... done +Make address arrays ... done +Memory for buffers ... done +Setting up spin-function prototypes ... (MAXOPEN=4) 2 4 6 done +Trivial cases - DOMO's ... done ( 0.0 MB) +Number of open shells ... 2 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Number of open shells ... 4 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Coupling container construction done +Memory for address arrays ... done +Make address arrays ... done +Memory for buffers ... done +Setting up spin-function prototypes ... (MAXOPEN=4) 0 2 4 6 done +Trivial cases - DOMO's ... done ( 0.0 MB) +Number of open shells ... 0 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Number of open shells ... 2 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Number of open shells ... 4 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Coupling container construction done + +-------------- +CASSCF TIMINGS +-------------- + +Total time ... 5.3 sec +Sum of individual times ... 4.9 sec ( 94.2%) + +Calculation of AO operators + F(Core) operator ... 0.0 sec ( 0.7%) + G(Act) operator ... 0.1 sec ( 1.4%) +Calculation of MO transformed quantities + J(MO) operators ... 1.7 sec ( 32.7%) + AO->MO one electron integrals ... 0.0 sec ( 0.0%) +Configuration interaction steps + CI-setup phase ... 0.2 sec ( 3.4%) + CI-solution phase ... 2.9 sec ( 54.6%) + Generation of densities ... 0.0 sec ( 0.2%) +Orbital improvement steps + Orbital gradient ... 0.0 sec ( 0.1%) + O(1) converger ... 0.0 sec ( 0.9%) +CPCM steps + Total CPCM time ... 0.0 sec ( 0.1%) +Properties ... 0.0 sec ( 0.1%) + SOC integral calculation ... 0.0 sec ( 0.0%) + SSC RMEs (incl. integrals) ... 0.0 sec ( 0.0%) + SOC RMEs ... 0.0 sec ( 0.0%) + +Maximum memory used throughout the entire CASSCF-calculation: 30.8 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +------------------------------------------------------------------------------ + ORCA PROPERTY INTEGRAL CALCULATIONS +------------------------------------------------------------------------------ + +GBWName ... ho-h_cas_aDZ_scanSA.gbw +Number of atoms ... 3 +Number of basis functions ... 47 +Max core memory ... 2000 MB + +Dipole integrals ... YES +Quadrupole integrals ... NO +Linear momentum integrals ... NO +Angular momentum integrals ... YES +Higher moments length integrals ... NO +Higher moments velocity integrals ... NO +Kinetic energy integrals ... NO +GIAO right hand sides ... NO +GIAO dipole derivative integrals ... NO +SOC integrals ... NO +EPR diamagnetic integrals (GIAO) ... NO +EPR gauge integrals ... NO +Field gradient integrals ... NO ( 0 nuclei) +Spin-dipole/Fermi contact integrals ... NO ( 0 nuclei) +Contact density integrals ... NO ( 0 nuclei) +Nucleus-orbit integrals ... NO ( 0 nuclei) +Geometric perturbations ... NO ( 3 nuclei) + +Choice of electric origin ... Center of mass +Position of electric origin ... ( 0.2889, -2.4196, -0.0080) +Choice of magnetic origin ... GIAO +Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) + +Calculating integrals ... Electric Dipole (Length) done ( 0.0 sec) +Calculating integrals ... Angular Momentum (ElOri) done ( 0.0 sec) + +Property integrals calculated in 0.0 sec + +Maximum memory used throughout the entire PROPINT-calculation: 3.7 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + ORCA-CASSCF +------------------------------------------------------------------------------- + +Setting up the integral package ... done + + +========================================== +CASSCF UV, CD spectra and dipole moments +========================================== +Calculating Transition_Moments ... + +-------------- +CASSCF TIMINGS +-------------- + +Total time ... 0.1 sec +Sum of individual times ... 0.1 sec ( 95.3%) + +Calculation of AO operators +Calculation of MO transformed quantities +Configuration interaction steps + CI-setup phase ... 0.1 sec ( 95.3%) +Orbital improvement steps +Properties ... 0.0 sec ( 0.0%) + SOC integral calculation ... 0.0 sec ( 0.0%) + SSC RMEs (incl. integrals) ... 0.0 sec ( 0.0%) + SOC RMEs ... 0.0 sec ( 0.0%) + +Maximum memory used throughout the entire CASSCF-calculation: 24.6 MB + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -75.921238466258 +------------------------- -------------------- + + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) +Two-electron gradient (SHARK) ... done ( 0.0 sec) + +WARNING: THERE ARE 3 CONSTRAINED CARTESIAN COORDINATES + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 O : 0.000414949 -0.000031947 -0.000000001 + 2 H : -0.000458340 0.000156740 0.000000001 + 3 H : 0.000043390 -0.000124794 0.000000000 + +Difference to translation invariance: + : -0.0000000000 0.0000000000 0.0000000000 + +Difference to rotation invariance: + : 0.0000000018 -0.0000000007 0.0000003713 + +Norm of the Cartesian gradient ... 0.0006521522 +RMS gradient ... 0.0002173841 +MAX gradient ... 0.0004583396 + +------- +TIMINGS +------- + +Total SCF gradient time .... 0.033 sec + +Densities .... 0.002 sec ( 5.5%) +One electron gradient .... 0.004 sec ( 13.0%) +Two electron gradient .... 0.016 sec ( 50.0%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 11.5 MB +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (2022 redundants) done +Validating the new internal coordinates .... (2022 redundants) done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 3 +Number of internal coordinates .... 6 +Current Energy .... -75.921238466 Eh +Current gradient norm .... 0.000652152 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.450 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.999999232 +Lowest eigenvalues of augmented Hessian: + -0.000000502 0.056626678 0.370671283 962.743211000 999.477327083 +Length of the computed step .... 0.001238953 +The final length of the internal step .... 0.001238953 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0005058005 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0002575731 RMS(Int)= 0.0005057954 +Imposing constraints: + Iter 0: RMS(Cart)= 0.0000005311 RMS(Int)= 0.0000009562 +CONVERGED +done +Storing new coordinates .... done +The predicted energy change is .... -0.000000251 +Previously predicted energy change .... -0.000005351 +Actually observed energy change .... -0.000004237 +Ratio of predicted to observed change .... 0.791818603 +New trust radius .... 0.675000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0000042369 0.0000050000 YES + RMS gradient 0.0001743615 0.0001000000 NO + MAX gradient 0.0003696075 0.0003000000 NO + RMS step 0.0005058005 0.0020000000 YES + MAX step 0.0010332017 0.0040000000 YES + ........................................................ + Max(Bonds) 0.0005 Max(Angles) 0.01 + Max(Dihed) 0.00 Max(Improp) 0.00 + --------------------------------------------------------------------- + + The step convergence is overachieved with + reasonable convergence on the gradient + Convergence will therefore be signaled now + + + ***********************HURRAY******************** + *** THE OPTIMIZATION HAS CONVERGED *** + ************************************************* + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + + --- Optimized Parameters --- + (Angstroem and degrees) + + Definition OldVal dE/dq Step FinalVal + ---------------------------------------------------------------------------- + 1. B(H 1,O 0) 0.9774 -0.000373 0.0005 0.9780 + 2. B(H 2,O 0) 3.3800 0.000010 0.0000 3.3800 C + 3. B(H 2,H 1) 4.0956 -0.000143 0.0004 4.0959 + 4. A(H 1,O 0,H 2) 131.68 0.000124 -0.01 131.67 + 5. A(O 0,H 1,H 2) 38.05 -0.000070 0.00 38.05 + 6. A(O 0,H 2,H 1) 10.27 -0.000053 0.01 10.27 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 5.573 %) +Internal coordinates : 0.000 s ( 0.377 %) +B/P matrices and projection : 0.000 s ( 2.700 %) +Hessian update/contruction : 0.002 s (56.778 %) +Making the step : 0.000 s ( 1.045 %) +Converting the step to Cartesian: 0.000 s ( 0.784 %) +Storing new data : 0.000 s (14.456 %) +Checking convergence : 0.000 s ( 0.261 %) +Final printing : 0.001 s (17.968 %) +Total time : 0.003 s + ******************************************************* + *** FINAL ENERGY EVALUATION AT THE STATIONARY POINT *** + *** (AFTER 3 CYCLES) *** + ******************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + O 0.169380 -1.437587 -0.004254 + H 1.084655 -1.782085 -0.004254 + H -1.044603 1.716877 -0.004254 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 O 8.0000 0 15.999 0.320082 -2.716646 -0.008039 + 1 H 1.0000 0 1.008 2.049701 -3.367653 -0.008039 + 2 H 1.0000 0 1.008 -1.974014 3.244427 -0.008039 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + H 1 0 0 0.977960526132 0.00000000 0.00000000 + H 1 2 0 3.379999953247 131.67472383 0.00000000 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + H 1 0 0 1.848077564175 0.00000000 0.00000000 + H 1 2 0 6.387274244303 131.67472383 0.00000000 + +--------------------- +BASIS SET INFORMATION +--------------------- +There are 2 groups of distinct atoms + + Group 1 Type O : 18s5p2d contracted to 4s3p2d pattern {8811/311/11} + Group 2 Type H : 5s2p contracted to 3s2p pattern {311/11} + +Atom 0O basis set group => 1 +Atom 1H basis set group => 2 +Atom 2H basis set group => 2 + +------------------------- +BASIS SET IN INPUT FORMAT +------------------------- + + # Basis set for element : H + NewGTO H + S 3 + 1 13.0100000000 0.0334987264 + 2 1.9620000000 0.2348008012 + 3 0.4446000000 0.8136829579 + S 1 + 1 0.1220000000 1.0000000000 + S 1 + 1 0.0297400000 1.0000000000 + P 1 + 1 0.7270000000 1.0000000000 + P 1 + 1 0.1410000000 1.0000000000 + end; + + # Basis set for element : O + NewGTO O + S 8 + 1 11720.0000000000 0.0007096459 + 2 1759.0000000000 0.0054672723 + 3 400.8000000000 0.0278231186 + 4 113.7000000000 0.1047477397 + 5 37.0300000000 0.2829208464 + 6 13.2700000000 0.4484952387 + 7 5.0250000000 0.2708168852 + 8 1.0130000000 0.0154502916 + S 8 + 1 11720.0000000000 -0.0003144434 + 2 1759.0000000000 -0.0024821377 + 3 400.8000000000 -0.0123163554 + 4 113.7000000000 -0.0505389173 + 5 37.0300000000 -0.1393849033 + 6 13.2700000000 -0.3250774948 + 7 5.0250000000 -0.2298483076 + 8 1.0130000000 1.0953793468 + S 1 + 1 0.3023000000 1.0000000000 + S 1 + 1 0.0789600000 1.0000000000 + P 3 + 1 17.7000000000 0.0626791663 + 2 3.8540000000 0.3335365659 + 3 1.0460000000 0.7412396416 + P 1 + 1 0.2753000000 1.0000000000 + P 1 + 1 0.0685600000 1.0000000000 + D 1 + 1 1.1850000000 1.0000000000 + D 1 + 1 0.3320000000 1.0000000000 + end; + + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA STARTUP CALCULATIONS +------------------------------------------------------------------------------ +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021, v3 2022-2024 +------------------------------------------------------------------------------ + + +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 3 +Number of basis functions ... 47 +Number of shells ... 25 +Maximum angular momentum ... 2 +Integral batch strategy ... SHARK/LIBINT Hybrid +RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) +Printlevel ... 1 +Contraction scheme used ... PARTIAL GENERAL contraction +Prescreening option ... SCHWARTZ + Thresh ... 2.500e-11 + Tcut ... 2.500e-12 + Tpresel ... 2.500e-12 +Coulomb Range Separation ... NOT USED +Exchange Range Separation ... NOT USED +Multipole approximations ... NOT USED +Finite Nucleus Model ... NOT USED +CABS basis ... NOT available +Auxiliary Coulomb fitting basis ... NOT available +Auxiliary J/K fitting basis ... NOT available +Auxiliary Correlation fitting basis ... NOT available +Auxiliary 'external' fitting basis ... NOT available + +Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 25 +Save PGC pre-screening integrals ... done ( 0.0 sec) Dimension = 25 +Calculate PGC overlap integrals ... done ( 0.0 sec) Dimension = 19 +Calculating pre-screening integrals (ORCA) ... done ( 0.1 sec) Dimension = 19 +Check shell pair data ... done ( 0.0 sec) +Shell pair information +Shell pair cut-off parameter TPreSel ... 2.5e-12 +Total number of shell pairs ... 325 +Shell pairs after pre-screening ... 320 +Total number of primitive shell pairs ... 505 +Primitive shell pairs kept ... 465 + la=0 lb=0: 136 shell pairs + la=1 lb=0: 107 shell pairs + la=1 lb=1: 28 shell pairs + la=2 lb=0: 32 shell pairs + la=2 lb=1: 14 shell pairs + la=2 lb=2: 3 shell pairs + +Calculating one electron integrals ... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 5.710509598271 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 3.272e-03 +Time for diagonalization ... 0.000 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.001 sec +Total time needed ... 0.005 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit +Diffuse basis detected: some atoms will have their outermost + angular grid increased by 1. + +Total number of grid points ... 13619 +Total number of batches ... 215 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4540 + +--------------------- +SHARK GRID GENERATION +--------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit +Diffuse basis detected: some atoms will have their outermost + angular grid increased by 1. +Steep s-basis detected: some atoms will have their radial + grid points doubled. + +Total number of grid points ... 20182 +Total number of batches ... 317 +Average number of points per batch ... 63 +Average number of grid points per atom ... 6727 +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 0.3 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 11.4 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + ORCA GUESS + Start orbitals & Density for SCF / CASSCF +------------------------------------------------------------------------------- + +------------ +SCF SETTINGS +------------ +Hamiltonian: + Ab initio Hamiltonian Method .... Hartree-Fock(GTOs) + + +General Settings: + Integral files IntName .... ho-h_cas_aDZ_scanSA + Hartree-Fock type HFTyp .... CASSCF + Total Charge Charge .... 0 + Multiplicity Mult .... 1 + Number of Electrons NEL .... 10 + Basis Dimension Dim .... 41 + Nuclear Repulsion ENuc .... 5.7105095983 Eh + +--------------------- +INITIAL GUESS: MOREAD +--------------------- +Guess MOs are being read from file: ho-h_cas_aDZ_scanSA.gbw +Input Geometry matches current geometry (good) +Input basis set matches current basis set (good) +Occupation numbers will be reassigned to an Aufbau configuration +MOs were renormalized +Gram-Schmidt orthogonalization of all MOs with pivot on actives + ------------------ + INITIAL GUESS DONE ( 0.0 sec) + ------------------ + **** ENERGY FILE WAS UPDATED (ho-h_cas_aDZ_scanSA.en.tmp) **** +Finished Guess after 0.3 sec +Maximum memory used throughout the entire GUESS-calculation: 3.6 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + ORCA-CASSCF +------------------------------------------------------------------------------- + +Setting up the integral package ... Building the CAS space ... done (35 configurations for Mult=3) +Building the CAS space ... done (45 configurations for Mult=1) + +SYSTEM-SPECIFIC SETTINGS: +Number of active electrons ... 6 +Number of active orbitals ... 5 +Total number of electrons ... 10 +Total number of orbitals ... 41 + +Determined orbital ranges: + Internal 0 - 1 ( 2 orbitals) + Active 2 - 6 ( 5 orbitals) + External 7 - 40 ( 34 orbitals) +Number of rotation parameters ... 248 + +CI-STEP: +CI strategy ... General CI +Number of multiplicity blocks ... 2 +BLOCK 0 WEIGHT= 0.5000 + Multiplicity ... 3 + #(Configurations) ... 35 + #(CSFs) ... 45 + #(Roots) ... 1 + ROOT=0 WEIGHT= 0.500000 + +BLOCK 1 WEIGHT= 0.5000 + Multiplicity ... 1 + #(Configurations) ... 45 + #(CSFs) ... 50 + #(Roots) ... 2 + ROOT=0 WEIGHT= 0.250000 + ROOT=1 WEIGHT= 0.250000 + + PrintLevel ... 1 + N(GuessMat) ... 2048 + MaxDim(CI) ... 10 + MaxIter(CI) ... 64 + Energy Tolerance CI ... 2.50e-09 + Residual Tolerance CI ... 2.50e-09 + Shift(CI) ... 1.00e-04 + +INTEGRAL-TRANSFORMATION-STEP: + Algorithm ... EXACT + +ORBITAL-IMPROVEMENT-STEP: + Algorithm ... SuperCI(PT) + Default Parametrization ... CAYLEY + Act-Act rotations ... depends on algorithm used + + Note: SuperCI(PT) will ignore FreezeIE, FreezeAct and FreezeGrad. In general Default settings are encouraged. + In conjunction with ShiftUp, ShiftDn or GradScaling the performance of SuperCI(PT) is less optimal. + + MaxRot ... 2.00e-01 + Max. no of vectors (DIIS) ... 15 + DThresh (cut-off) metric ... 1.00e-06 + Switch step at gradient ... 3.00e-02 + Switch step at iteration ... 50 + Switch step to ... SuperCI(PT) + +SCF-SETTINGS: + Incremental ... on + RIJCOSX approximation ... off + RI-JK approximation ... off + AO integral handling ... DIRECT + Integral Neglect Thresh ... 2.50e-11 + Primitive cutoff TCut ... 2.50e-12 + Energy convergence tolerance ... 2.50e-08 + Orbital gradient convergence ... 2.50e-04 + Max. number of iterations ... 75 + + +FINAL ORBITALS: + Active Orbitals ... natural + Internal Orbitals ... canonical + External Orbitals ... canonical + +------------------ +CAS-SCF ITERATIONS +------------------ + + +MACRO-ITERATION 1: + --- Inactive Energy E0 = -64.68839930 Eh +CI-ITERATION 0: + -75.921720643 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.921649841 0.000000000000 ( 0.00) + -75.919859835 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + + <<<<<<<<<<<<<<<<<>>>>>>>>>>>>>>>>> + +BLOCK 0 MULT= 3 NROOTS= 1 +ROOT 0: E= -75.9217206425 Eh + 0.98683 [ 34]: 22110 + 0.01121 [ 3]: 02112 + +BLOCK 1 MULT= 1 NROOTS= 2 +ROOT 0: E= -75.9216498408 Eh + 0.98672 [ 43]: 22110 + 0.01121 [ 5]: 02112 +ROOT 1: E= -75.9198598348 Eh 0.049 eV 392.9 cm**-1 + 0.98195 [ 38]: 21210 + 0.01117 [ 2]: 01212 + 0.00442 [ 44]: 22200 + + <<<<<<<<<<<<<<<<<>>>>>>>>>>>>>>>>> + + E(CAS)= -75.921237740 Eh DE= 0.000000e+00 + --- Energy gap subspaces: Ext-Act = -0.635 Act-Int = 0.367 + N(occ)= 1.97609 1.75040 1.24990 0.99934 0.02427 + ||g|| = 8.548079e-03 Max(G)= -8.105958e-03 Rot=6,0 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.000563789 Max(X)(2,1) = -0.000407031 + --- SFit(Active Orbitals) + +MACRO-ITERATION 2: + --- Inactive Energy E0 = -64.68795923 Eh +CI-ITERATION 0: + -75.921721005 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.921650220 0.000000000000 ( 0.00) + -75.919862326 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.921238639 Eh DE= -8.987974e-07 + --- Energy gap subspaces: Ext-Act = -0.635 Act-Int = 0.367 + N(occ)= 1.97609 1.75040 1.24990 0.99934 0.02427 + ||g|| = 7.752364e-04 Max(G)= -3.790376e-04 Rot=6,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.000215990 Max(X)(2,1) = 0.000141867 + --- SFit(Active Orbitals) + +MACRO-ITERATION 3: + --- Inactive Energy E0 = -64.68819201 Eh +CI-ITERATION 0: + -75.921721226 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.921650442 0.000000000000 ( 0.00) + -75.919861821 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.921238678 Eh DE= -3.945449e-08 + --- Energy gap subspaces: Ext-Act = -0.635 Act-Int = 0.367 + N(occ)= 1.97609 1.75040 1.24990 0.99934 0.02427 + ||g|| = 4.007519e-04 Max(G)= -2.698541e-04 Rot=6,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.000088781 Max(X)(2,1) = 0.000061252 + --- SFit(Active Orbitals) + +MACRO-ITERATION 4: + --- Inactive Energy E0 = -64.68831834 Eh +CI-ITERATION 0: + -75.921721285 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.921650502 0.000000000000 ( 0.00) + -75.919861705 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.921238695 Eh DE= -1.613151e-08 + --- Energy gap subspaces: Ext-Act = -0.635 Act-Int = 0.367 + N(occ)= 1.97609 1.75040 1.24990 0.99934 0.02427 + ||g|| = 1.997294e-04 Max(G)= -1.314392e-04 Rot=6,1 + ---- THE CAS-SCF ENERGY HAS CONVERGED ---- + ---- THE CAS-SCF GRADIENT HAS CONVERGED ---- + --- FINALIZING ORBITALS --- + ---- DOING ONE FINAL ITERATION FOR PRINTING ---- + --- Canonicalize Internal Space + --- Canonicalize External Space + +MACRO-ITERATION 5: + --- Inactive Energy E0 = -64.68831834 Eh + --- All densities will be recomputed +CI-ITERATION 0: + -75.921721285 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.921650502 0.000000000000 ( 0.00) + -75.919861705 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.921238694 Eh DE= 3.872458e-11 + --- Energy gap subspaces: Ext-Act = -0.635 Act-Int = 0.367 + N(occ)= 1.97609 1.75040 1.24990 0.99934 0.02427 + ||g|| = 1.997294e-04 Max(G)= 1.314393e-04 Rot=6,1 +-------------- +CASSCF RESULTS +-------------- + +Final CASSCF energy : -75.921238694 Eh -2065.9219 eV + +---------------- +ORBITAL ENERGIES +---------------- + + NO OCC E(Eh) E(eV) + 0 2.0000 -20.630500 -561.3845 + 1 2.0000 -1.165231 -31.7075 + 2 1.9761 -0.798170 -21.7193 + 3 1.7504 -0.467825 -12.7302 + 4 1.2499 -0.323847 -8.8123 + 5 0.9993 -0.176913 -4.8141 + 6 0.0243 0.688602 18.7378 + 7 0.0000 0.053581 1.4580 + 8 0.0000 0.091046 2.4775 + 9 0.0000 0.193295 5.2598 + 10 0.0000 0.193378 5.2621 + 11 0.0000 0.229890 6.2556 + 12 0.0000 0.262752 7.1498 + 13 0.0000 0.319793 8.7020 + 14 0.0000 0.329696 8.9715 + 15 0.0000 0.376166 10.2360 + 16 0.0000 0.402808 10.9610 + 17 0.0000 0.469236 12.7686 + 18 0.0000 0.472591 12.8598 + 19 0.0000 0.770578 20.9685 + 20 0.0000 0.802742 21.8437 + 21 0.0000 0.975677 26.5495 + 22 0.0000 0.990939 26.9648 + 23 0.0000 1.111784 30.2532 + 24 0.0000 1.122615 30.5479 + 25 0.0000 1.242635 33.8138 + 26 0.0000 1.398371 38.0516 + 27 0.0000 1.398933 38.0669 + 28 0.0000 1.679100 45.6906 + 29 0.0000 1.812157 49.3113 + 30 0.0000 1.816855 49.4391 + 31 0.0000 1.866205 50.7820 + 32 0.0000 2.020904 54.9916 + 33 0.0000 2.060548 56.0704 + 34 0.0000 2.423158 65.9375 + 35 0.0000 2.773478 75.4702 + 36 0.0000 3.533202 96.1433 + 37 0.0000 3.539727 96.3209 + 38 0.0000 3.643310 99.1395 + 39 0.0000 3.658295 99.5473 + 40 0.0000 4.074781 110.8804 + + +--------------------------------------------- +CAS-SCF STATES FOR BLOCK 0 MULT= 3 NROOTS= 1 +--------------------------------------------- + +ROOT 0: E= -75.9217212852 Eh + 0.98683 [ 34]: 22110 + 0.01121 [ 3]: 02112 + + +--------------------------------------------- +CAS-SCF STATES FOR BLOCK 1 MULT= 1 NROOTS= 2 +--------------------------------------------- + +ROOT 0: E= -75.9216505024 Eh + 0.98673 [ 43]: 22110 + 0.01121 [ 5]: 02112 +ROOT 1: E= -75.9198617052 Eh 0.049 eV 392.6 cm**-1 + 0.98195 [ 38]: 21210 + 0.01117 [ 2]: 01212 + 0.00442 [ 44]: 22200 + + +----------------------------- +SA-CASSCF TRANSITION ENERGIES +------------------------------ + +LOWEST ROOT (ROOT 0 ,MULT 3) = -75.921721285 Eh -2065.935 eV + +STATE ROOT MULT DE/a.u. DE/eV DE/cm**-1 + 1: 0 1 0.000071 0.002 15.5 + 2: 1 1 0.001860 0.051 408.1 + + +-------------- +DENSITY MATRIX +-------------- + + 0 1 2 3 4 + 0 1.976090 -0.000000 0.000000 0.000000 -0.000000 + 1 -0.000000 1.750400 -0.000000 0.000000 0.000000 + 2 0.000000 -0.000000 1.249902 0.000000 0.000000 + 3 0.000000 0.000000 0.000000 0.999336 0.000000 + 4 -0.000000 0.000000 0.000000 0.000000 0.024271 +Trace of the electron density: 6.000000 +Extracting Spin-Density from 2-RDM (MULT=3) ... done +Extracting Spin-Density from 2-RDM (MULT=1) ... done + +------------------- +SPIN-DENSITY MATRIX +------------------- + + 0 1 2 3 4 + 0 0.000474 -0.000002 -0.000000 -0.000131 -0.017314 + 1 -0.000002 0.000145 -0.000000 0.008431 -0.000008 + 2 -0.000000 -0.000000 0.499008 -0.000000 0.000000 + 3 -0.000131 0.008431 -0.000000 0.499854 -0.000070 + 4 -0.017314 -0.000008 0.000000 -0.000070 0.000519 +Trace of the spin density: 1.000000 + +----------------- +ENERGY COMPONENTS +----------------- + +One electron energy : -115.779726867 Eh -3150.5265 eV +Two electron energy : 34.147978574 Eh 929.2137 eV +Nuclear repulsion energy : 5.710509598 Eh 155.3909 eV + ---------------- + -75.921238694 + +Kinetic energy : 75.858723847 Eh 2064.2208 eV +Potential energy : -151.779962541 Eh -4130.1428 eV +Virial ratio : -2.000824096 + ---------------- + -75.921238694 + +Core energy : -64.688318341 Eh -1760.2586 eV + + +---------------------------- +LOEWDIN ORBITAL-COMPOSITIONS +---------------------------- + + 0 1 2 3 4 5 + -20.63050 -1.16523 -0.79817 -0.46783 -0.32385 -0.17691 + 2.00000 2.00000 1.97609 1.75040 1.24990 0.99934 + -------- -------- -------- -------- -------- -------- + 0 O s 99.5 76.2 2.7 0.0 0.0 0.1 + 0 O pz 0.0 0.0 0.0 0.0 93.9 0.0 + 0 O px 0.0 8.3 55.7 11.5 0.0 0.1 + 0 O py 0.0 1.2 7.9 81.6 0.0 0.8 + 0 O dz2 0.0 0.0 0.4 0.0 0.0 0.0 + 0 O dx2y2 0.0 0.0 0.6 0.0 0.0 0.0 + 0 O dxy 0.0 0.0 0.5 0.0 0.0 0.0 + 1 H s 0.1 4.7 29.8 0.0 0.0 0.1 + 1 H pz 0.0 0.0 0.0 0.0 6.1 0.0 + 1 H px 0.4 8.4 2.2 0.8 0.0 0.0 + 1 H py 0.1 1.2 0.3 5.8 0.0 0.0 + 2 H s 0.0 0.1 0.0 0.1 0.0 98.8 + + 6 7 8 9 10 11 + 0.68860 0.05358 0.09105 0.19329 0.19338 0.22989 + 0.02427 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 O s 7.2 0.4 0.0 0.7 0.0 1.7 + 0 O pz 0.0 0.0 0.0 0.0 91.1 0.0 + 0 O px 34.9 0.1 0.2 71.4 0.0 11.2 + 0 O py 4.9 0.7 0.1 16.7 0.0 60.0 + 0 O dz2 2.1 0.1 0.0 0.3 0.0 0.2 + 0 O dxz 0.0 0.0 0.0 0.0 0.2 0.0 + 0 O dx2y2 3.3 0.0 0.0 0.8 0.0 0.3 + 0 O dxy 2.5 0.1 0.0 0.2 0.0 0.5 + 1 H s 34.8 94.6 2.3 1.0 0.0 1.1 + 1 H pz 0.0 0.0 0.0 0.0 3.1 0.0 + 1 H px 9.0 0.8 0.1 0.6 0.0 0.2 + 1 H py 1.3 0.1 0.1 1.2 0.0 4.5 + 2 H s 0.0 2.9 95.2 0.1 0.0 0.6 + 2 H pz 0.0 0.0 0.0 0.0 5.5 0.0 + 2 H px 0.0 0.1 0.3 5.7 0.0 0.9 + 2 H py 0.0 0.2 1.6 1.6 0.0 18.7 + + 12 13 14 15 16 17 + 0.26275 0.31979 0.32970 0.37617 0.40281 0.46924 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 O s 77.8 0.0 3.5 5.5 0.0 4.3 + 0 O pz 0.0 3.6 0.0 0.0 8.1 0.0 + 0 O px 2.0 0.0 7.3 2.4 0.0 1.4 + 0 O py 3.1 0.0 0.1 2.1 0.0 9.2 + 0 O dz2 0.5 0.0 0.3 0.2 0.0 0.5 + 0 O dxz 0.0 0.3 0.0 0.0 7.5 0.0 + 0 O dyz 0.0 0.2 0.0 0.0 0.8 0.0 + 0 O dx2y2 1.6 0.0 0.2 2.6 0.0 0.6 + 0 O dxy 0.9 0.0 0.1 3.3 0.0 1.3 + 1 H s 1.7 0.0 0.8 0.4 0.0 2.6 + 1 H pz 0.0 8.2 0.0 0.0 76.8 0.0 + 1 H px 1.8 0.0 1.2 4.9 0.0 53.1 + 1 H py 0.1 0.0 0.0 41.5 0.0 3.9 + 2 H s 0.2 0.0 0.0 1.0 0.0 1.5 + 2 H pz 0.0 87.6 0.0 0.0 6.8 0.0 + 2 H px 7.8 0.0 76.2 2.6 0.0 6.0 + 2 H py 2.4 0.0 10.2 33.6 0.0 15.7 + + 18 19 20 21 22 23 + 0.47259 0.77058 0.80274 0.97568 0.99094 1.11178 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 O s 5.5 4.9 2.4 0.0 0.1 0.0 + 0 O pz 0.0 0.0 0.0 0.0 0.0 5.0 + 0 O px 4.1 1.7 1.0 0.0 0.1 0.0 + 0 O py 8.8 0.4 0.4 0.0 0.3 0.0 + 0 O dz2 0.1 5.5 0.6 0.0 73.5 0.0 + 0 O dxz 0.0 0.0 0.0 11.8 0.0 71.7 + 0 O dyz 0.0 0.0 0.0 88.1 0.0 9.6 + 0 O dx2y2 0.1 3.3 4.2 0.0 12.2 0.0 + 0 O dxy 1.8 2.8 1.5 0.0 9.0 0.0 + 1 H s 2.9 61.0 13.8 0.0 0.0 0.0 + 1 H pz 0.0 0.0 0.0 0.0 0.0 13.7 + 1 H px 24.2 1.0 0.2 0.0 0.0 0.0 + 1 H py 35.2 0.2 1.1 0.0 0.2 0.0 + 2 H s 1.8 18.9 74.5 0.0 3.4 0.0 + 2 H pz 0.0 0.0 0.0 0.1 0.0 0.0 + 2 H px 0.3 0.1 0.1 0.0 0.3 0.0 + 2 H py 15.2 0.1 0.2 0.0 0.7 0.0 + + 24 25 26 27 28 29 + 1.12262 1.24263 1.39837 1.39893 1.67910 1.81216 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 O s 0.1 3.2 0.0 0.0 28.2 0.0 + 0 O pz 0.0 0.0 94.8 0.0 0.0 0.1 + 0 O px 1.0 27.7 0.0 11.4 29.2 0.0 + 0 O py 3.6 4.0 0.0 83.1 4.5 0.0 + 0 O dz2 0.1 10.0 0.0 0.0 4.5 0.0 + 0 O dxz 0.0 0.0 1.8 0.0 0.0 0.1 + 0 O dyz 0.0 0.0 0.3 0.0 0.0 0.0 + 0 O dx2y2 36.6 19.3 0.0 1.0 8.1 0.0 + 0 O dxy 44.2 19.9 0.0 0.9 5.1 0.0 + 1 H s 0.1 12.0 0.0 0.0 15.3 0.0 + 1 H pz 0.0 0.0 3.1 0.0 0.0 0.4 + 1 H px 1.9 2.7 0.0 0.4 4.1 0.0 + 1 H py 11.6 1.0 0.0 2.9 0.2 0.0 + 2 H s 0.4 0.1 0.0 0.1 0.0 0.0 + 2 H pz 0.0 0.0 0.0 0.0 0.0 99.5 + 2 H px 0.0 0.1 0.0 0.0 0.3 0.0 + 2 H py 0.4 0.0 0.0 0.2 0.6 0.0 + + 30 31 32 33 34 35 + 1.81686 1.86620 2.02090 2.06055 2.42316 2.77348 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 O s 0.1 0.1 0.0 0.1 24.7 41.7 + 0 O pz 0.0 0.0 3.3 0.0 0.0 0.0 + 0 O px 0.2 0.3 0.0 0.1 5.0 8.3 + 0 O py 0.0 0.7 0.0 3.3 0.7 1.1 + 0 O dz2 0.0 0.2 0.0 0.1 0.6 7.7 + 0 O dxz 0.0 0.0 8.7 0.0 0.0 0.0 + 0 O dyz 0.0 0.0 1.3 0.0 0.0 0.0 + 0 O dx2y2 0.1 0.2 0.0 4.1 1.0 12.7 + 0 O dxy 0.1 0.1 0.0 5.7 0.8 9.5 + 1 H s 0.4 0.1 0.0 0.1 0.3 12.9 + 1 H pz 0.0 0.0 86.4 0.0 0.0 0.0 + 1 H px 0.0 1.0 0.0 9.4 58.6 5.2 + 1 H py 0.0 5.0 0.0 70.5 8.3 0.8 + 2 H s 0.0 0.1 0.0 0.2 0.0 0.0 + 2 H pz 0.0 0.0 0.4 0.0 0.0 0.0 + 2 H px 85.7 12.9 0.0 0.5 0.0 0.0 + 2 H py 13.2 79.2 0.0 5.9 0.0 0.0 + + 36 37 38 39 40 + 3.53320 3.53973 3.64331 3.65830 4.07478 + 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- + 0 O s 0.0 0.0 0.0 0.0 9.4 + 0 O pz 0.0 0.0 0.2 0.0 0.0 + 0 O px 0.0 0.0 0.0 0.0 3.3 + 0 O py 0.0 0.0 0.0 0.1 0.5 + 0 O dz2 0.0 75.8 0.0 0.0 16.8 + 0 O dxz 12.0 0.0 85.9 0.0 0.0 + 0 O dyz 88.0 0.0 11.7 0.0 0.0 + 0 O dx2y2 0.0 14.1 0.0 42.4 30.3 + 0 O dxy 0.0 10.0 0.0 55.1 24.1 + 1 H s 0.0 0.0 0.0 0.0 7.3 + 1 H pz 0.0 0.0 2.2 0.0 0.0 + 1 H px 0.0 0.0 0.0 0.3 7.3 + 1 H py 0.0 0.0 0.0 2.0 1.0 + +---------------------------- +LOEWDIN REDUCED ACTIVE MOs +---------------------------- + + 0 1 2 3 4 5 + -20.63050 -1.16523 -0.79817 -0.46783 -0.32385 -0.17691 + 2.00000 2.00000 1.97609 1.75040 1.24990 0.99934 + -------- -------- -------- -------- -------- -------- + 0 O s 99.5 76.2 2.7 0.0 0.0 0.1 + 0 O pz 0.0 0.0 0.0 0.0 93.9 0.0 + 0 O px 0.0 8.3 55.7 11.5 0.0 0.1 + 0 O py 0.0 1.2 7.9 81.6 0.0 0.8 + 1 H s 0.1 4.7 29.8 0.0 0.0 0.1 + 1 H pz 0.0 0.0 0.0 0.0 6.1 0.0 + 1 H px 0.4 8.4 2.2 0.8 0.0 0.0 + 1 H py 0.1 1.2 0.3 5.8 0.0 0.0 + 2 H s 0.0 0.1 0.0 0.1 0.0 98.8 + + 6 7 8 9 10 11 + 0.68860 0.05358 0.09105 0.19329 0.19338 0.22989 + 0.02427 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 O s 7.2 0.4 0.0 0.7 0.0 1.7 + 0 O pz 0.0 0.0 0.0 0.0 91.1 0.0 + 0 O px 34.9 0.1 0.2 71.4 0.0 11.2 + 0 O py 4.9 0.7 0.1 16.7 0.0 60.0 + 1 H s 34.8 94.6 2.3 1.0 0.0 1.1 + 1 H px 9.0 0.8 0.1 0.6 0.0 0.2 + 2 H s 0.0 2.9 95.2 0.1 0.0 0.6 + 2 H pz 0.0 0.0 0.0 0.0 5.5 0.0 + 2 H px 0.0 0.1 0.3 5.7 0.0 0.9 + 2 H py 0.0 0.2 1.6 1.6 0.0 18.7 + +------------------------------------------------------------------------------ + ORCA POPULATION ANALYSIS +------------------------------------------------------------------------------ +Input electron density ... ho-h_cas_aDZ_scanSA.scfp +Input spin density ... ho-h_cas_aDZ_scanSA.scfr +BaseName (.gbw .S,...) ... ho-h_cas_aDZ_scanSA + + ******************************** + * MULLIKEN POPULATION ANALYSIS * + ******************************** + +------------------------------------------ +MULLIKEN ATOMIC CHARGES AND SPIN DENSITIES +------------------------------------------ + 0 O : -0.192388 0.514224 + 1 H : 0.193971 -0.014939 + 2 H : -0.001583 0.500715 +Sum of atomic charges : -0.0000000 +Sum of atomic spin densities: 1.0000000 + +--------------------------------------------------- +MULLIKEN REDUCED ORBITAL CHARGES AND SPIN DENSITIES +--------------------------------------------------- +CHARGE + 0 O s : 3.907001 s : 3.907001 + pz : 1.236576 p : 4.283644 + px : 1.373151 + py : 1.673918 + dz2 : -0.000287 d : 0.001743 + dxz : 0.001152 + dyz : 0.000162 + dx2y2 : 0.000156 + dxy : 0.000560 + 1 H s : 0.733179 s : 0.733179 + pz : 0.012019 p : 0.072849 + px : 0.034528 + py : 0.026302 + 2 H s : 1.001287 s : 1.001287 + pz : -0.000006 p : 0.000296 + px : 0.000028 + py : 0.000274 + +SPIN + 0 O s : 0.003384 s : 0.003384 + pz : 0.493688 p : 0.510173 + px : 0.014840 + py : 0.001645 + dz2 : 0.000026 d : 0.000667 + dxz : 0.000460 + dyz : 0.000065 + dx2y2 : 0.000065 + dxy : 0.000051 + 1 H s : -0.019941 s : -0.019941 + pz : 0.004799 p : 0.005003 + px : 0.000165 + py : 0.000039 + 2 H s : 0.500687 s : 0.500687 + pz : -0.000003 p : 0.000028 + px : 0.000000 + py : 0.000030 + + + ******************************* + * LOEWDIN POPULATION ANALYSIS * + ******************************* + +----------------------------------------- +LOEWDIN ATOMIC CHARGES AND SPIN DENSITIES +----------------------------------------- + 0 O : 0.130825 0.483617 + 1 H : -0.138178 0.021884 + 2 H : 0.007353 0.494500 + +-------------------------------------------------- +LOEWDIN REDUCED ORBITAL CHARGES AND SPIN DENSITIES +-------------------------------------------------- +CHARGE + 0 O s : 3.568825 s : 3.568825 + pz : 1.173585 p : 4.269409 + px : 1.478865 + py : 1.616959 + dz2 : 0.007689 d : 0.030941 + dxz : 0.000259 + dyz : 0.000037 + dx2y2 : 0.012897 + dxy : 0.010059 + 1 H s : 0.692326 s : 0.692326 + pz : 0.076008 p : 0.445852 + px : 0.236707 + py : 0.133137 + 2 H s : 0.990902 s : 0.990902 + pz : 0.000014 p : 0.001745 + px : 0.000272 + py : 0.001459 + +SPIN + 0 O s : 0.001006 s : 0.001006 + pz : 0.468539 p : 0.483548 + px : 0.009779 + py : 0.005229 + dz2 : -0.000269 d : -0.000937 + dxz : 0.000103 + dyz : 0.000015 + dx2y2 : -0.000444 + dxy : -0.000342 + 1 H s : -0.010164 s : -0.010164 + pz : 0.030345 p : 0.032048 + px : 0.001405 + py : 0.000297 + 2 H s : 0.494378 s : 0.494378 + pz : 0.000006 p : 0.000122 + px : 0.000008 + py : 0.000108 + + + ***************************** + * MAYER POPULATION ANALYSIS * + ***************************** + + NA - Mulliken gross atomic population + ZA - Total nuclear charge + QA - Mulliken gross atomic charge + VA - Mayer's total valence + BVA - Mayer's bonded valence + FA - Mayer's free valence + + ATOM NA ZA QA VA BVA FA + 0 O 8.1924 8.0000 -0.1924 2.2950 0.8922 1.4028 + 1 H 0.8060 1.0000 0.1940 0.9548 0.8932 0.0616 + 2 H 1.0016 1.0000 -0.0016 1.0004 -0.0010 1.0014 + + Mayer bond orders larger than 0.100000 +B( 0-O , 1-H ) : 0.8932 + +------------------ +MOLECULAR ORBITALS +------------------ 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+ 0O 1px 0.022492 -0.035794 0.000000 -0.035522 -0.533335 0.080345 + 0O 1py 0.000659 -0.038351 0.000000 0.007907 0.199369 -0.032740 + 0O 2pz -0.000000 0.000000 0.507172 0.000003 0.000000 -0.000000 + 0O 2px -0.064247 0.193534 -0.000000 -0.018686 0.448508 2.590296 + 0O 2py -0.004684 0.141487 0.000003 -0.512324 -0.165710 -0.966636 + 0O 3pz -0.000000 -0.000000 -0.139031 -0.000001 0.000000 -0.000000 + 0O 3px 0.227143 -0.098932 0.000000 -0.055766 0.164217 1.081212 + 0O 3py -0.021967 0.230509 -0.000002 0.377076 -0.074907 -0.444665 + 0O 1dz2 -0.007299 -0.009108 0.000000 -0.006050 -0.006597 0.171355 + 0O 1dxz 0.000000 -0.000000 -0.067873 -0.000000 -0.000000 0.000000 + 0O 1dyz -0.000000 0.000000 0.024626 0.000000 -0.000000 0.000000 + 0O 1dx2y2 0.006988 -0.025076 -0.000000 0.035742 0.005139 -0.216882 + 0O 1dxy -0.000275 -0.016777 -0.000000 0.056402 -0.005630 0.186752 + 0O 2dz2 0.034977 -0.080295 0.000000 -0.048618 0.013184 -0.698104 + 0O 2dxz -0.000000 0.000000 0.716353 0.000005 0.000000 -0.000000 + 0O 2dyz -0.000000 -0.000000 -0.272158 -0.000002 0.000000 -0.000000 + 0O 2dx2y2 -0.066708 0.116117 0.000003 -0.475606 -0.016132 0.907386 + 0O 2dxy 0.062638 0.097112 0.000003 -0.575953 0.012697 -0.792379 + 1H 1s 0.166925 -0.092985 0.000001 -0.097537 -0.019093 -2.423386 + 1H 2s -0.524275 -0.115576 0.000000 -0.064193 -1.555200 -5.263857 + 1H 3s -0.044895 0.073499 -0.000000 0.068374 -0.257933 -0.483625 + 1H 1pz 0.000000 -0.000001 -1.352776 -0.000008 0.000000 0.000000 + 1H 1px 0.019939 -0.116367 -0.000003 0.470892 -1.051196 1.004289 + 1H 1py 0.027413 -0.306504 -0.000008 1.234919 0.394920 -0.388649 + 1H 2pz 0.000000 0.000000 0.153252 0.000001 -0.000000 0.000000 + 1H 2px 0.089288 0.040116 0.000000 -0.021917 1.056130 1.472025 + 1H 2py -0.072095 -0.108837 0.000002 -0.282394 -0.392720 -0.533283 + 2H 1s 0.002646 0.029218 -0.000001 0.080568 0.008154 0.004702 + 2H 2s -0.002455 -0.029649 0.000001 -0.152728 -0.027822 -0.002300 + 2H 3s 0.013995 -0.164076 0.000001 -0.087270 0.043160 0.071858 + 2H 1pz -0.000001 -0.000000 -0.078781 -0.000000 0.000000 -0.000000 + 2H 1px 1.052257 0.417163 -0.000001 0.092721 -0.017174 0.010655 + 2H 1py 0.412602 -1.033391 0.000002 -0.304226 0.010877 0.027098 + 2H 2pz 0.000000 0.000000 0.060172 0.000000 -0.000000 0.000000 + 2H 2px -0.484464 -0.239089 0.000001 -0.101670 0.012667 -0.041211 + 2H 2py -0.191997 0.595351 -0.000002 0.298908 -0.000644 -0.029914 + 36 37 38 39 40 + 3.53320 3.53973 3.64331 3.65830 4.07478 + 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- + 0O 1s -0.000000 -0.008490 0.000000 -0.006202 -0.299496 + 0O 2s -0.000001 -0.015397 0.000000 -0.012160 -0.536240 + 0O 3s 0.000003 0.058863 -0.000001 0.041048 2.654926 + 0O 4s 0.000002 -0.005589 -0.000002 0.057643 1.369196 + 0O 1pz 0.000502 -0.000000 -0.029004 -0.000001 0.000000 + 0O 1px 0.000000 0.010461 -0.000000 0.012680 0.208837 + 0O 1py -0.000000 -0.004798 -0.000001 0.024407 -0.077572 + 0O 2pz -0.001535 0.000000 0.112350 0.000003 -0.000000 + 0O 2px 0.000002 0.010871 0.000001 -0.025062 1.517854 + 0O 2py -0.000001 0.003233 0.000003 -0.105291 -0.574881 + 0O 3pz 0.003793 0.000000 0.228335 0.000007 -0.000000 + 0O 3px 0.000001 0.027321 0.000002 -0.054262 0.220348 + 0O 3py -0.000000 -0.074439 0.000008 -0.248027 -0.044587 + 0O 1dz2 -0.000001 -1.018587 0.000000 -0.012116 -0.622187 + 0O 1dxz -0.404093 0.000000 -1.124244 -0.000034 0.000000 + 0O 1dyz -1.093368 0.000001 0.415677 0.000013 0.000001 + 0O 1dx2y2 0.000000 -0.434087 -0.000024 0.791654 0.832012 + 0O 1dxy -0.000000 0.367698 -0.000027 0.901072 -0.740840 + 0O 2dz2 0.000000 0.499009 -0.000000 0.001872 -0.022634 + 0O 2dxz 0.198667 -0.000000 0.643517 0.000020 -0.000000 + 0O 2dyz 0.537884 -0.000000 -0.237956 -0.000007 -0.000000 + 0O 2dx2y2 0.000001 0.228617 0.000014 -0.449948 0.013997 + 0O 2dxy -0.000000 -0.188413 0.000016 -0.525662 -0.004141 + 1H 1s -0.000002 -0.029799 0.000000 -0.014779 -1.642795 + 1H 2s -0.000003 -0.031634 0.000002 -0.066495 -2.166297 + 1H 3s -0.000000 -0.022655 0.000001 -0.031314 -0.134154 + 1H 1pz 0.000194 0.000000 0.157028 0.000005 -0.000000 + 1H 1px 0.000001 0.015463 0.000001 -0.047703 1.072153 + 1H 1py -0.000000 -0.020987 0.000005 -0.152247 -0.395773 + 1H 2pz -0.001197 -0.000000 -0.436809 -0.000013 0.000000 + 1H 2px 0.000001 0.009348 -0.000005 0.175930 0.763713 + 1H 2py -0.000000 0.035541 -0.000013 0.415769 -0.314479 + 2H 1s -0.000000 -0.026517 -0.000000 0.010504 0.002305 + 2H 2s 0.000000 0.046813 -0.000000 0.007846 -0.018101 + 2H 3s 0.000000 0.018885 -0.000001 0.029596 -0.015152 + 2H 1pz 0.012535 -0.000000 0.004970 0.000000 -0.000000 + 2H 1px -0.000000 -0.020888 -0.000000 0.000504 0.006322 + 2H 1py 0.000000 0.031566 0.000001 -0.023781 0.007286 + 2H 2pz -0.018167 0.000000 -0.016318 -0.000000 0.000000 + 2H 2px -0.000000 0.036667 -0.000000 0.013831 -0.025122 + 2H 2py -0.000000 -0.062014 -0.000000 0.011933 0.017169 + + + +------------------------------------------------------------- + Forming the transition density ... done in 0.0 sec +------------------------------------------------------------- +Memory for address arrays ... done +Make address arrays ... done +Memory for buffers ... done +Setting up spin-function prototypes ... (MAXOPEN=4) 2 4 6 done +Trivial cases - DOMO's ... done ( 0.0 MB) +Number of open shells ... 2 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Number of open shells ... 4 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Coupling container construction done +Memory for address arrays ... done +Make address arrays ... done +Memory for buffers ... done +Setting up spin-function prototypes ... (MAXOPEN=4) 0 2 4 6 done +Trivial cases - DOMO's ... done ( 0.0 MB) +Number of open shells ... 0 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Number of open shells ... 2 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Number of open shells ... 4 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Coupling container construction done + +-------------- +CASSCF TIMINGS +-------------- + +Total time ... 3.7 sec +Sum of individual times ... 2.8 sec ( 77.6%) + +Calculation of AO operators + F(Core) operator ... 0.0 sec ( 0.8%) + G(Act) operator ... 0.0 sec ( 1.0%) +Calculation of MO transformed quantities + J(MO) operators ... 1.3 sec ( 35.1%) + AO->MO one electron integrals ... 0.0 sec ( 0.0%) +Configuration interaction steps + CI-setup phase ... 0.2 sec ( 5.2%) + CI-solution phase ... 1.2 sec ( 34.1%) + Generation of densities ... 0.0 sec ( 0.5%) +Orbital improvement steps + Orbital gradient ... 0.0 sec ( 0.2%) + O(1) converger ... 0.0 sec ( 0.3%) +CPCM steps + Total CPCM time ... 0.0 sec ( 0.1%) +Properties ... 0.0 sec ( 0.2%) + SOC integral calculation ... 0.0 sec ( 0.0%) + SSC RMEs (incl. integrals) ... 0.0 sec ( 0.0%) + SOC RMEs ... 0.0 sec ( 0.0%) + +Maximum memory used throughout the entire CASSCF-calculation: 30.8 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +------------------------------------------------------------------------------ + ORCA PROPERTY INTEGRAL CALCULATIONS +------------------------------------------------------------------------------ + +GBWName ... ho-h_cas_aDZ_scanSA.gbw +Number of atoms ... 3 +Number of basis functions ... 47 +Max core memory ... 2000 MB + +Dipole integrals ... YES +Quadrupole integrals ... NO +Linear momentum integrals ... NO +Angular momentum integrals ... YES +Higher moments length integrals ... NO +Higher moments velocity integrals ... NO +Kinetic energy integrals ... NO +GIAO right hand sides ... NO +GIAO dipole derivative integrals ... NO +SOC integrals ... NO +EPR diamagnetic integrals (GIAO) ... NO +EPR gauge integrals ... NO +Field gradient integrals ... NO ( 0 nuclei) +Spin-dipole/Fermi contact integrals ... NO ( 0 nuclei) +Contact density integrals ... NO ( 0 nuclei) +Nucleus-orbit integrals ... NO ( 0 nuclei) +Geometric perturbations ... NO ( 3 nuclei) + +Choice of electric origin ... Center of mass +Position of electric origin ... ( 0.2885, -2.4195, -0.0080) +Choice of magnetic origin ... GIAO +Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) + +Calculating integrals ... Electric Dipole (Length) done ( 0.0 sec) +Calculating integrals ... Angular Momentum (ElOri) done ( 0.0 sec) + +Property integrals calculated in 0.0 sec + +Maximum memory used throughout the entire PROPINT-calculation: 3.7 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + ORCA-CASSCF +------------------------------------------------------------------------------- + +Setting up the integral package ... done + + +========================================== +CASSCF UV, CD spectra and dipole moments +========================================== +Calculating Transition_Moments ... + +-------------- +CASSCF TIMINGS +-------------- + +Total time ... 0.1 sec +Sum of individual times ... 0.1 sec ( 94.6%) + +Calculation of AO operators +Calculation of MO transformed quantities +Configuration interaction steps + CI-setup phase ... 0.1 sec ( 94.6%) +Orbital improvement steps + +Maximum memory used throughout the entire CASSCF-calculation: 24.6 MB + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -75.921238694476 +------------------------- -------------------- + + *** OPTIMIZATION RUN DONE *** + + +Storing optimized geometry in ho-h_cas_aDZ_scanSA.004.xyz ... done +Storing optimized geometry and energy in ho-h_cas_aDZ_scanSA.xyzall ... done +Storing actual gbw-file in ho-h_cas_aDZ_scanSA.004.gbw ... done + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +------------------------------------------------------------------------------ + ORCA PROPERTY CALCULATIONS +------------------------------------------------------------------------------ + +GBWName ... ho-h_cas_aDZ_scanSA.gbw +Number of atoms ... 3 +Number of basis functions ... 47 +Max core memory ... 2000 MB + +Electric properties: +Dipole moment ... YES +Quadrupole moment ... NO +Static polarizability (Dipole/Dipole) ... NO +Static polarizability (Dipole/Quad.) ... NO +Static polarizability (Quad./Quad.) ... NO +Static polarizability (Velocity) ... NO + +Atomic electric properties: +Dipole moment ... NO +Quadrupole moment ... NO +Static polarizability ... NO + +Choice of electric origin ... Center of mass +Position of electric origin ... 0.288498 -2.419530 -0.008039 + +General magnetic properties: +Magnetizability ... NO + +EPR properties: +g-Tensor (aka g-matrix) ... NO +Zero-Field splitting spin-orbit ... NO +Zero-field splitting spin-spin ... NO +Hyperfine couplings ... NO ( 0 nuclei) +Quadrupole couplings ... NO ( 0 nuclei) +Contact density ... NO ( 0 nuclei) + +NMR properties: +Chemical shifts ... NO ( 0 nuclei) +Spin-rotation constants ... NO ( 0 nuclei) +Spin-spin couplings ... NO ( 0 nuclei, 0 pairs) + +Choice of magnetic origin ... GIAO +Position of magnetic origin ... 0.000000 0.000000 0.000000 + +Properties with geometric perturbations: +SCF Hessian ... NO +IR spectrum ... NO +VCD spectrum ... NO +X-ray spectroscopy properties: +SCF XES/XAS/RIXS spectra ... NO + + +------------- +DIPOLE MOMENT +------------- + +Method : CASSCF +Type of density : Electron Density +Level : Unrelaxed density +State : -1 +Multiplicity : -1 +Irrep : 0 +Energy : -75.9212386944760311 Eh +Relativity type : +Basis : AO + X Y Z +Electronic contribution: 0.863724397 -2.585510895 -0.000000122 +Nuclear contribution : -0.248633350 2.338905398 0.000000000 + ----------------------------------------- +Total Dipole Moment : 0.615091047 -0.246605498 -0.000000122 + ----------------------------------------- +Magnitude (a.u.) : 0.662684893 +Magnitude (Debye) : 1.684411137 + + + +-------------------- +Rotational spectrum +-------------------- + +Rotational constants in cm-1: 35.406935 1.459110 1.401361 +Rotational constants in MHz : 1061473.207862 43743.029226 42011.736704 + +Dipole components along the rotational axes: +x,y,z [a.u.] : 0.476375 -0.460671 -0.000000 +x,y,z [Debye]: 1.210849 -1.170933 -0.000000 + + + +Dipole moment calculation done in 0.0 sec + +Maximum memory used throughout the entire PROP-calculation: 3.0 MB + + ************************************************************* + * RELAXED SURFACE SCAN STEP 5 * + * * + * Bond ( 2, 0) : 3.17333333 * + ************************************************************* + +Geometry optimization settings: +Update method Update .... BFGS +Choice of coordinates CoordSys .... (2022) Redundant Internals +Initial Hessian InHess .... Almloef's Model +Max. no of cycles MaxIter .... 50 + +Convergence Tolerances: +Energy Change TolE .... 5.0000e-06 Eh +Max. Gradient TolMAXG .... 3.0000e-04 Eh/bohr +RMS Gradient TolRMSG .... 1.0000e-04 Eh/bohr +Max. Displacement TolMAXD .... 4.0000e-03 bohr +RMS Displacement TolRMSD .... 2.0000e-03 bohr +Strict Convergence .... False + +------------------------------------------------------------------------------ + ORCA OPTIMIZATION COORDINATE SETUP +------------------------------------------------------------------------------ + +The optimization will be done in redundant internal coordinates (2022) +Making redundant internal coordinates ... (2022 redundants) done +Evaluating the initial hessian ... (Almloef) done +Evaluating the coordinates ... done +Calculating the B-matrix .... done +Calculating the G-matrix .... done +Diagonalizing the G-matrix .... done +Will constrain atom 0 coordinate 3 +Will constrain atom 1 coordinate 3 +Will constrain atom 2 coordinate 3 +The first mode is .... 3 +The number of degrees of freedom .... 3 +Storing new coordinates .... done + + ----------------------------------------------------------------- + Redundant Internal Coordinates + + + ----------------------------------------------------------------- + Definition Initial Value Approx d2E/dq + ----------------------------------------------------------------- + 1. B(H 1,O 0) 1.0479 0.486757 + 2. B(H 2,O 0) 3.1733 0.000072 C + 3. B(H 2,H 1) 4.0075 0.000001 + 4. A(H 1,O 0,H 2) 137.3493 0.119668 + 5. A(O 0,H 1,H 2) 32.4457 0.098649 + 6. A(O 0,H 2,H 1) 10.2050 0.090309 + ----------------------------------------------------------------- + +Number of atoms .... 3 +Number of degrees of freedom .... 6 + + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 1 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + O 0.140146 -1.333061 -0.004254 + H 1.081595 -1.793342 -0.004254 + H -1.012310 1.623608 -0.004254 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 O 8.0000 0 15.999 0.264838 -2.519120 -0.008039 + 1 H 1.0000 0 1.008 2.043919 -3.388926 -0.008039 + 2 H 1.0000 0 1.008 -1.912988 3.068174 -0.008039 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + H 1 0 0 0.977960526132 0.00000000 0.00000000 + H 1 2 0 3.379999953247 131.67472383 0.00000000 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + H 1 0 0 1.848077564175 0.00000000 0.00000000 + H 1 2 0 6.387274244303 131.67472383 0.00000000 + +--------------------- +BASIS SET INFORMATION +--------------------- +There are 2 groups of distinct atoms + + Group 1 Type O : 18s5p2d contracted to 4s3p2d pattern {8811/311/11} + Group 2 Type H : 5s2p contracted to 3s2p pattern {311/11} + +Atom 0O basis set group => 1 +Atom 1H basis set group => 2 +Atom 2H basis set group => 2 + +------------------------- +BASIS SET IN INPUT FORMAT +------------------------- + + # Basis set for element : H + NewGTO H + S 3 + 1 13.0100000000 0.0334987264 + 2 1.9620000000 0.2348008012 + 3 0.4446000000 0.8136829579 + S 1 + 1 0.1220000000 1.0000000000 + S 1 + 1 0.0297400000 1.0000000000 + P 1 + 1 0.7270000000 1.0000000000 + P 1 + 1 0.1410000000 1.0000000000 + end; + + # Basis set for element : O + NewGTO O + S 8 + 1 11720.0000000000 0.0007096459 + 2 1759.0000000000 0.0054672723 + 3 400.8000000000 0.0278231186 + 4 113.7000000000 0.1047477397 + 5 37.0300000000 0.2829208464 + 6 13.2700000000 0.4484952387 + 7 5.0250000000 0.2708168852 + 8 1.0130000000 0.0154502916 + S 8 + 1 11720.0000000000 -0.0003144434 + 2 1759.0000000000 -0.0024821377 + 3 400.8000000000 -0.0123163554 + 4 113.7000000000 -0.0505389173 + 5 37.0300000000 -0.1393849033 + 6 13.2700000000 -0.3250774948 + 7 5.0250000000 -0.2298483076 + 8 1.0130000000 1.0953793468 + S 1 + 1 0.3023000000 1.0000000000 + S 1 + 1 0.0789600000 1.0000000000 + P 3 + 1 17.7000000000 0.0626791663 + 2 3.8540000000 0.3335365659 + 3 1.0460000000 0.7412396416 + P 1 + 1 0.2753000000 1.0000000000 + P 1 + 1 0.0685600000 1.0000000000 + D 1 + 1 1.1850000000 1.0000000000 + D 1 + 1 0.3320000000 1.0000000000 + end; + + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA STARTUP CALCULATIONS +------------------------------------------------------------------------------ +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021, v3 2022-2024 +------------------------------------------------------------------------------ + + +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 3 +Number of basis functions ... 47 +Number of shells ... 25 +Maximum angular momentum ... 2 +Integral batch strategy ... SHARK/LIBINT Hybrid +RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) +Printlevel ... 1 +Contraction scheme used ... PARTIAL GENERAL contraction +Prescreening option ... SCHWARTZ + Thresh ... 2.500e-11 + Tcut ... 2.500e-12 + Tpresel ... 2.500e-12 +Coulomb Range Separation ... NOT USED +Exchange Range Separation ... NOT USED +Multipole approximations ... NOT USED +Finite Nucleus Model ... NOT USED +CABS basis ... NOT available +Auxiliary Coulomb fitting basis ... NOT available +Auxiliary J/K fitting basis ... NOT available +Auxiliary Correlation fitting basis ... NOT available +Auxiliary 'external' fitting basis ... NOT available + +Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 25 +Save PGC pre-screening integrals ... done ( 0.0 sec) Dimension = 25 +Calculate PGC overlap integrals ... done ( 0.0 sec) Dimension = 19 +Calculating pre-screening integrals (ORCA) ... done ( 0.1 sec) Dimension = 19 +Check shell pair data ... done ( 0.0 sec) +Shell pair information +Shell pair cut-off parameter TPreSel ... 2.5e-12 +Total number of shell pairs ... 325 +Shell pairs after pre-screening ... 323 +Total number of primitive shell pairs ... 505 +Primitive shell pairs kept ... 468 + la=0 lb=0: 136 shell pairs + la=1 lb=0: 110 shell pairs + la=1 lb=1: 28 shell pairs + la=2 lb=0: 32 shell pairs + la=2 lb=1: 14 shell pairs + la=2 lb=2: 3 shell pairs + +Calculating one electron integrals ... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 5.505846932175 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 3.725e-03 +Time for diagonalization ... 0.000 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.001 sec +Total time needed ... 0.005 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit +Diffuse basis detected: some atoms will have their outermost + angular grid increased by 1. + +Total number of grid points ... 13623 +Total number of batches ... 214 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4541 + +--------------------- +SHARK GRID GENERATION +--------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit +Diffuse basis detected: some atoms will have their outermost + angular grid increased by 1. +Steep s-basis detected: some atoms will have their radial + grid points doubled. + +Total number of grid points ... 20191 +Total number of batches ... 316 +Average number of points per batch ... 63 +Average number of grid points per atom ... 6730 +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 0.3 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 11.4 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + ORCA GUESS + Start orbitals & Density for SCF / CASSCF +------------------------------------------------------------------------------- + +------------ +SCF SETTINGS +------------ +Hamiltonian: + Ab initio Hamiltonian Method .... Hartree-Fock(GTOs) + + +General Settings: + Integral files IntName .... ho-h_cas_aDZ_scanSA + Hartree-Fock type HFTyp .... CASSCF + Total Charge Charge .... 0 + Multiplicity Mult .... 1 + Number of Electrons NEL .... 10 + Basis Dimension Dim .... 41 + Nuclear Repulsion ENuc .... 5.5058469322 Eh + +--------------------- +INITIAL GUESS: MOREAD +--------------------- +Guess MOs are being read from file: ho-h_cas_aDZ_scanSA.gbw +Input Geometry matches current geometry (good) +Input basis set matches current basis set (good) +Occupation numbers will be reassigned to an Aufbau configuration +MOs were renormalized +Gram-Schmidt orthogonalization of all MOs with pivot on actives + ------------------ + INITIAL GUESS DONE ( 0.0 sec) + ------------------ + **** ENERGY FILE WAS UPDATED (ho-h_cas_aDZ_scanSA.en.tmp) **** +Finished Guess after 0.3 sec +Maximum memory used throughout the entire GUESS-calculation: 3.6 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + ORCA-CASSCF +------------------------------------------------------------------------------- + +Setting up the integral package ... Building the CAS space ... done (35 configurations for Mult=3) +Building the CAS space ... done (45 configurations for Mult=1) + +SYSTEM-SPECIFIC SETTINGS: +Number of active electrons ... 6 +Number of active orbitals ... 5 +Total number of electrons ... 10 +Total number of orbitals ... 41 + +Determined orbital ranges: + Internal 0 - 1 ( 2 orbitals) + Active 2 - 6 ( 5 orbitals) + External 7 - 40 ( 34 orbitals) +Number of rotation parameters ... 248 + +CI-STEP: +CI strategy ... General CI +Number of multiplicity blocks ... 2 +BLOCK 0 WEIGHT= 0.5000 + Multiplicity ... 3 + #(Configurations) ... 35 + #(CSFs) ... 45 + #(Roots) ... 1 + ROOT=0 WEIGHT= 0.500000 + +BLOCK 1 WEIGHT= 0.5000 + Multiplicity ... 1 + #(Configurations) ... 45 + #(CSFs) ... 50 + #(Roots) ... 2 + ROOT=0 WEIGHT= 0.250000 + ROOT=1 WEIGHT= 0.250000 + + PrintLevel ... 1 + N(GuessMat) ... 2048 + MaxDim(CI) ... 10 + MaxIter(CI) ... 64 + Energy Tolerance CI ... 2.50e-09 + Residual Tolerance CI ... 2.50e-09 + Shift(CI) ... 1.00e-04 + +INTEGRAL-TRANSFORMATION-STEP: + Algorithm ... EXACT + +ORBITAL-IMPROVEMENT-STEP: + Algorithm ... SuperCI(PT) + Default Parametrization ... CAYLEY + Act-Act rotations ... depends on algorithm used + + Note: SuperCI(PT) will ignore FreezeIE, FreezeAct and FreezeGrad. In general Default settings are encouraged. + In conjunction with ShiftUp, ShiftDn or GradScaling the performance of SuperCI(PT) is less optimal. + + MaxRot ... 2.00e-01 + Max. no of vectors (DIIS) ... 15 + DThresh (cut-off) metric ... 1.00e-06 + Switch step at gradient ... 3.00e-02 + Switch step at iteration ... 50 + Switch step to ... SuperCI(PT) + +SCF-SETTINGS: + Incremental ... on + RIJCOSX approximation ... off + RI-JK approximation ... off + AO integral handling ... DIRECT + Integral Neglect Thresh ... 2.50e-11 + Primitive cutoff TCut ... 2.50e-12 + Energy convergence tolerance ... 2.50e-08 + Orbital gradient convergence ... 2.50e-04 + Max. number of iterations ... 75 + + +FINAL ORBITALS: + Active Orbitals ... natural + Internal Orbitals ... canonical + External Orbitals ... canonical + +------------------ +CAS-SCF ITERATIONS +------------------ + + +MACRO-ITERATION 1: + --- Inactive Energy E0 = -64.80085788 Eh +CI-ITERATION 0: + -75.904551759 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.904460158 0.000000000000 ( 0.00) + -75.902635432 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + + <<<<<<<<<<<<<<<<<>>>>>>>>>>>>>>>>> + +BLOCK 0 MULT= 3 NROOTS= 1 +ROOT 0: E= -75.9045517589 Eh + 0.98096 [ 34]: 22110 + 0.01473 [ 3]: 02112 + +BLOCK 1 MULT= 1 NROOTS= 2 +ROOT 0: E= -75.9044601580 Eh + 0.98083 [ 43]: 22110 + 0.01473 [ 5]: 02112 +ROOT 1: E= -75.9026354318 Eh 0.050 eV 400.5 cm**-1 + 0.97354 [ 38]: 21210 + 0.01472 [ 2]: 01212 + 0.00605 [ 44]: 22200 + + <<<<<<<<<<<<<<<<<>>>>>>>>>>>>>>>>> + + E(CAS)= -75.904049777 Eh DE= 0.000000e+00 + --- Energy gap subspaces: Ext-Act = -0.539 Act-Int = 0.408 + N(occ)= 1.96769 1.74991 1.24986 0.99888 0.03365 + ||g|| = 9.682811e-01 Max(G)= 9.113322e-01 Rot=6,0 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.063330156 Max(X)(2,1) = 0.040626489 + --- SFit(Active Orbitals) + +MACRO-ITERATION 2: + --- Inactive Energy E0 = -64.77777263 Eh +CI-ITERATION 0: + -75.917151649 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.917032490 0.000000000000 ( 0.00) + -75.915387939 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.916680932 Eh DE= -1.263115e-02 + --- Energy gap subspaces: Ext-Act = -0.530 Act-Int = 0.379 + N(occ)= 1.96900 1.75018 1.24989 0.99891 0.03202 + ||g|| = 8.765170e-02 Max(G)= 4.625172e-02 Rot=6,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.025464866 Max(X)(2,1) = -0.018189125 + --- SFit(Active Orbitals) + +MACRO-ITERATION 3: + --- Inactive Energy E0 = -64.80644017 Eh +CI-ITERATION 0: + -75.917735818 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.917612749 0.000000000000 ( 0.00) + -75.915930212 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.917253649 Eh DE= -5.727177e-04 + --- Energy gap subspaces: Ext-Act = -0.530 Act-Int = 0.396 + N(occ)= 1.96872 1.75026 1.24989 0.99893 0.03220 + ||g|| = 4.535521e-02 Max(G)= 3.127534e-02 Rot=6,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.013297761 Max(X)(2,1) = -0.009624141 + --- SFit(Active Orbitals) + +MACRO-ITERATION 4: + --- Inactive Energy E0 = -64.82473737 Eh +CI-ITERATION 0: + -75.917975896 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.917851820 0.000000000000 ( 0.00) + -75.916177695 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.917495327 Eh DE= -2.416774e-04 + --- Energy gap subspaces: Ext-Act = -0.525 Act-Int = 0.408 + N(occ)= 1.96834 1.75034 1.24989 0.99894 0.03249 + ||g|| = 2.201976e-02 Max(G)= 1.470496e-02 Rot=6,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.010718577 Max(X)(2,1) = -0.008733011 + --- SFit(Active Orbitals) + +MACRO-ITERATION 5: + --- Inactive Energy E0 = -64.85786342 Eh +CI-ITERATION 0: + -75.918090924 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.917967707 0.000000000000 ( 0.00) + -75.916298862 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.917612104 Eh DE= -1.167771e-04 + --- Energy gap subspaces: Ext-Act = -0.514 Act-Int = 0.432 + N(occ)= 1.96746 1.75046 1.24988 0.99896 0.03324 + ||g|| = 5.796805e-03 Max(G)= 3.747070e-03 Rot=6,0 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.004463641 Max(X)(2,1) = -0.003838463 + --- SFit(Active Orbitals) + +MACRO-ITERATION 6: + --- Inactive Energy E0 = -64.87101858 Eh +CI-ITERATION 0: + -75.918096444 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.917972879 0.000000000000 ( 0.00) + -75.916309450 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.917618804 Eh DE= -6.700119e-06 + --- Energy gap subspaces: Ext-Act = -0.511 Act-Int = 0.442 + N(occ)= 1.96714 1.75049 1.24988 0.99896 0.03352 + ||g|| = 2.013634e-03 Max(G)= -9.096925e-04 Rot=34,2 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.000871875 Max(X)(2,1) = -0.000560070 + --- SFit(Active Orbitals) + +MACRO-ITERATION 7: + --- Inactive Energy E0 = -64.87238940 Eh +CI-ITERATION 0: + -75.918096196 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.917972418 0.000000000000 ( 0.00) + -75.916312485 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.917619324 Eh DE= -5.197030e-07 + --- Energy gap subspaces: Ext-Act = -0.511 Act-Int = 0.443 + N(occ)= 1.96714 1.75049 1.24988 0.99896 0.03352 + ||g|| = 6.395941e-04 Max(G)= 2.236230e-04 Rot=40,2 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.000436074 Max(X)(2,1) = -0.000283670 + --- SFit(Active Orbitals) + +MACRO-ITERATION 8: + --- Inactive Energy E0 = -64.87323927 Eh +CI-ITERATION 0: + -75.918095909 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.917972072 0.000000000000 ( 0.00) + -75.916313732 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.917619406 Eh DE= -8.206867e-08 + --- Energy gap subspaces: Ext-Act = -0.511 Act-Int = 0.444 + N(occ)= 1.96714 1.75049 1.24988 0.99896 0.03352 + ||g|| = 2.009924e-04 Max(G)= 1.266189e-04 Rot=6,1 + ---- THE CAS-SCF GRADIENT HAS CONVERGED ---- + --- FINALIZING ORBITALS --- + ---- DOING ONE FINAL ITERATION FOR PRINTING ---- + --- Canonicalize Internal Space + --- Canonicalize External Space + +MACRO-ITERATION 9: + --- Inactive Energy E0 = -64.87323927 Eh + --- All densities will be recomputed +CI-ITERATION 0: + -75.918095910 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.917972073 0.000000000000 ( 0.00) + -75.916313732 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.917619406 Eh DE= -1.572147e-10 + --- Energy gap subspaces: Ext-Act = -0.514 Act-Int = 0.443 + N(occ)= 1.96795 1.75074 1.24988 0.99895 0.03248 + ||g|| = 2.009924e-04 Max(G)= -1.270150e-04 Rot=6,1 +-------------- +CASSCF RESULTS +-------------- + +Final CASSCF energy : -75.917619406 Eh -2065.8234 eV + +---------------- +ORBITAL ENERGIES +---------------- + + NO OCC E(Eh) E(eV) + 0 2.0000 -20.635648 -561.5245 + 1 2.0000 -1.182859 -32.1872 + 2 1.9680 -0.740029 -20.1372 + 3 1.7507 -0.465991 -12.6803 + 4 1.2499 -0.321822 -8.7572 + 5 0.9989 -0.174897 -4.7592 + 6 0.0325 0.568487 15.4693 + 7 0.0000 0.054824 1.4918 + 8 0.0000 0.090699 2.4680 + 9 0.0000 0.194466 5.2917 + 10 0.0000 0.194546 5.2939 + 11 0.0000 0.239436 6.5154 + 12 0.0000 0.265713 7.2304 + 13 0.0000 0.321139 8.7386 + 14 0.0000 0.336142 9.1469 + 15 0.0000 0.376635 10.2488 + 16 0.0000 0.399507 10.8711 + 17 0.0000 0.465028 12.6541 + 18 0.0000 0.479729 13.0541 + 19 0.0000 0.787018 21.4158 + 20 0.0000 0.807551 21.9746 + 21 0.0000 0.978170 26.6174 + 22 0.0000 0.995496 27.0888 + 23 0.0000 1.109765 30.1982 + 24 0.0000 1.124434 30.5974 + 25 0.0000 1.243233 33.8301 + 26 0.0000 1.386387 37.7255 + 27 0.0000 1.387410 37.7533 + 28 0.0000 1.662250 45.2321 + 29 0.0000 1.814892 49.3857 + 30 0.0000 1.822577 49.5948 + 31 0.0000 1.876454 51.0609 + 32 0.0000 1.987163 54.0735 + 33 0.0000 2.043155 55.5971 + 34 0.0000 2.295547 62.4650 + 35 0.0000 2.776349 75.5483 + 36 0.0000 3.535285 96.2000 + 37 0.0000 3.542289 96.3906 + 38 0.0000 3.631829 98.8271 + 39 0.0000 3.648808 99.2891 + 40 0.0000 3.975671 108.1835 + + +--------------------------------------------- +CAS-SCF STATES FOR BLOCK 0 MULT= 3 NROOTS= 1 +--------------------------------------------- + +ROOT 0: E= -75.9180959096 Eh + 0.98229 [ 34]: 22110 + 0.01499 [ 3]: 02112 + + +--------------------------------------------- +CAS-SCF STATES FOR BLOCK 1 MULT= 1 NROOTS= 2 +--------------------------------------------- + +ROOT 0: E= -75.9179720726 Eh + 0.98212 [ 43]: 22110 + 0.01499 [ 5]: 02112 +ROOT 1: E= -75.9163137320 Eh 0.045 eV 364.0 cm**-1 + 0.97455 [ 38]: 21210 + 0.01490 [ 2]: 01212 + 0.00696 [ 44]: 22200 + + +----------------------------- +SA-CASSCF TRANSITION ENERGIES +------------------------------ + +LOWEST ROOT (ROOT 0 ,MULT 3) = -75.918095910 Eh -2065.836 eV + +STATE ROOT MULT DE/a.u. DE/eV DE/cm**-1 + 1: 0 1 0.000124 0.003 27.2 + 2: 1 1 0.001782 0.048 391.1 + + +-------------- +DENSITY MATRIX +-------------- + + 0 1 2 3 4 + 0 1.967953 0.000000 0.000000 0.000000 -0.000000 + 1 0.000000 1.750736 0.000000 -0.000000 0.000000 + 2 0.000000 0.000000 1.249884 -0.000000 -0.000000 + 3 0.000000 -0.000000 -0.000000 0.998947 -0.000000 + 4 -0.000000 0.000000 -0.000000 -0.000000 0.032480 +Trace of the electron density: 6.000000 +Extracting Spin-Density from 2-RDM (MULT=3) ... done +Extracting Spin-Density from 2-RDM (MULT=1) ... done + +------------------- +SPIN-DENSITY MATRIX +------------------- + + 0 1 2 3 4 + 0 0.000653 0.000006 -0.000000 -0.000286 0.020541 + 1 0.000006 0.000230 0.000000 -0.010588 -0.000024 + 2 -0.000000 0.000000 0.498638 -0.000000 -0.000000 + 3 -0.000286 -0.010588 -0.000000 0.499767 0.000202 + 4 0.020541 -0.000024 -0.000000 0.000202 0.000712 +Trace of the spin density: 1.000000 + +----------------- +ENERGY COMPONENTS +----------------- + +One electron energy : -115.427255526 Eh -3140.9353 eV +Two electron energy : 34.003789188 Eh 925.2901 eV +Nuclear repulsion energy : 5.505846932 Eh 149.8217 eV + ---------------- + -75.917619406 + +Kinetic energy : 75.761159475 Eh 2061.5660 eV +Potential energy : -151.678778881 Eh -4127.3894 eV +Virial ratio : -2.002065173 + ---------------- + -75.917619406 + +Core energy : -64.873239273 Eh -1765.2906 eV + + +---------------------------- +LOEWDIN ORBITAL-COMPOSITIONS +---------------------------- + + 0 1 2 3 4 5 + -20.63565 -1.18286 -0.74003 -0.46599 -0.32182 -0.17490 + 2.00000 2.00000 1.96795 1.75074 1.24988 0.99895 + -------- -------- -------- -------- -------- -------- + 0 O s 99.7 79.2 1.9 0.0 0.0 0.1 + 0 O pz 0.0 0.0 0.0 0.0 95.0 0.0 + 0 O px 0.0 5.9 52.5 18.1 0.0 0.2 + 0 O py 0.0 1.4 12.4 76.1 0.0 1.3 + 0 O dz2 0.0 0.0 0.4 0.0 0.0 0.0 + 0 O dx2y2 0.0 0.0 0.4 0.0 0.0 0.0 + 0 O dxy 0.0 0.0 0.7 0.0 0.0 0.0 + 1 H s 0.0 4.3 29.4 0.0 0.0 0.2 + 1 H pz 0.0 0.0 0.0 0.0 5.0 0.0 + 1 H px 0.2 7.3 1.9 1.1 0.0 0.0 + 1 H py 0.1 1.7 0.5 4.5 0.0 0.0 + 2 H s 0.0 0.1 0.0 0.2 0.0 98.2 + + 6 7 8 9 10 11 + 0.56849 0.05482 0.09070 0.19447 0.19455 0.23944 + 0.03248 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 O s 6.4 0.4 0.1 0.7 0.0 1.1 + 0 O pz 0.0 0.0 0.0 0.0 90.1 0.0 + 0 O px 33.0 0.1 0.2 69.1 0.0 11.7 + 0 O py 7.9 0.7 0.1 17.8 0.0 59.4 + 0 O dz2 2.1 0.1 0.0 0.2 0.0 0.2 + 0 O dxz 0.0 0.0 0.0 0.0 0.2 0.0 + 0 O dx2y2 2.2 0.0 0.0 0.6 0.0 0.6 + 0 O dxy 3.7 0.1 0.0 0.2 0.0 0.7 + 1 H s 36.0 94.8 2.2 0.9 0.0 1.5 + 1 H pz 0.0 0.0 0.0 0.0 3.4 0.0 + 1 H px 7.0 0.8 0.1 0.8 0.0 0.6 + 1 H py 1.7 0.1 0.1 1.4 0.0 5.5 + 2 H s 0.0 2.7 95.3 0.0 0.0 0.9 + 2 H pz 0.0 0.0 0.0 0.0 6.3 0.0 + 2 H px 0.0 0.1 0.3 6.2 0.0 0.2 + 2 H py 0.0 0.2 1.7 2.0 0.0 17.5 + + 12 13 14 15 16 17 + 0.26571 0.32114 0.33614 0.37663 0.39951 0.46503 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 O s 76.1 0.0 5.6 4.0 0.0 5.0 + 0 O pz 0.0 3.5 0.0 0.0 8.8 0.0 + 0 O px 1.5 0.0 8.3 3.2 0.0 2.1 + 0 O py 1.7 0.0 0.2 1.4 0.0 3.8 + 0 O dz2 0.6 0.0 0.4 0.1 0.0 0.2 + 0 O dxz 0.0 0.5 0.0 0.0 6.2 0.0 + 0 O dyz 0.0 0.5 0.0 0.0 1.0 0.0 + 0 O dx2y2 1.2 0.0 0.1 3.8 0.0 0.3 + 0 O dxy 1.2 0.0 0.4 2.8 0.0 0.3 + 1 H s 1.4 0.0 1.1 0.2 0.0 4.1 + 1 H pz 0.0 13.3 0.0 0.0 72.6 0.0 + 1 H px 2.4 0.0 1.9 7.1 0.0 70.3 + 1 H py 0.0 0.0 0.7 42.8 0.0 1.9 + 2 H s 0.2 0.0 0.0 1.0 0.0 0.7 + 2 H pz 0.0 82.2 0.0 0.0 11.4 0.0 + 2 H px 10.6 0.0 73.9 0.4 0.0 5.2 + 2 H py 3.0 0.0 7.6 33.1 0.0 6.1 + + 18 19 20 21 22 23 + 0.47973 0.78702 0.80755 0.97817 0.99550 1.10976 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 O s 6.3 4.3 2.9 0.0 0.1 0.0 + 0 O pz 0.0 0.0 0.0 0.0 0.0 3.7 + 0 O px 3.0 1.4 0.8 0.0 0.1 0.0 + 0 O py 14.9 0.7 0.4 0.0 0.5 0.0 + 0 O dz2 0.5 6.4 1.0 0.0 71.0 0.0 + 0 O dxz 0.0 0.0 0.0 18.4 0.0 68.0 + 0 O dyz 0.0 0.0 0.0 81.4 0.0 15.4 + 0 O dx2y2 0.2 1.4 4.4 0.0 6.1 0.0 + 0 O dxy 0.9 4.3 1.5 0.0 17.1 0.0 + 1 H s 1.9 57.4 18.1 0.0 0.0 0.0 + 1 H pz 0.0 0.0 0.0 0.0 0.0 12.9 + 1 H px 3.2 1.2 0.3 0.0 0.0 0.0 + 1 H py 35.4 0.3 1.6 0.0 0.3 0.0 + 2 H s 3.6 22.3 68.7 0.0 3.7 0.0 + 2 H pz 0.0 0.0 0.0 0.2 0.0 0.0 + 2 H px 2.7 0.1 0.2 0.0 0.4 0.0 + 2 H py 27.4 0.2 0.2 0.0 0.6 0.0 + + 24 25 26 27 28 29 + 1.12443 1.24323 1.38639 1.38741 1.66225 1.81489 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 O s 0.1 2.3 0.0 0.0 29.9 0.0 + 0 O pz 0.0 0.0 95.3 0.0 0.0 0.1 + 0 O px 0.9 24.7 0.0 17.6 28.8 0.0 + 0 O py 1.9 5.4 0.0 77.3 6.6 0.0 + 0 O dz2 0.0 11.6 0.0 0.0 4.0 0.0 + 0 O dxz 0.0 0.0 1.0 0.0 0.0 0.1 + 0 O dyz 0.0 0.0 0.3 0.0 0.0 0.0 + 0 O dx2y2 54.3 13.1 0.0 0.8 4.8 0.0 + 0 O dxy 27.4 27.0 0.0 0.3 6.2 0.0 + 1 H s 0.1 12.1 0.0 0.0 15.0 0.0 + 1 H pz 0.0 0.0 3.4 0.0 0.0 1.2 + 1 H px 2.7 2.3 0.0 0.6 3.7 0.0 + 1 H py 10.0 0.9 0.0 2.7 0.1 0.0 + 2 H s 1.5 0.2 0.0 0.2 0.0 0.0 + 2 H pz 0.0 0.0 0.0 0.0 0.0 98.6 + 2 H px 0.0 0.1 0.0 0.0 0.6 0.0 + 2 H py 1.0 0.3 0.0 0.4 0.2 0.0 + + 30 31 32 33 34 35 + 1.82258 1.87645 1.98716 2.04316 2.29555 2.77635 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 O s 0.1 0.1 0.0 0.1 20.6 45.9 + 0 O pz 0.0 0.0 3.3 0.0 0.0 0.0 + 0 O px 0.2 0.1 0.0 0.2 4.7 8.9 + 0 O py 0.0 1.5 0.0 2.9 1.1 2.0 + 0 O dz2 0.0 0.2 0.0 0.1 0.8 6.1 + 0 O dxz 0.0 0.0 7.1 0.0 0.0 0.0 + 0 O dyz 0.0 0.0 1.8 0.0 0.0 0.0 + 0 O dx2y2 0.1 0.4 0.0 5.2 0.9 6.7 + 0 O dxy 0.3 0.2 0.0 3.7 1.5 10.8 + 1 H s 0.5 0.1 0.0 0.1 0.2 13.8 + 1 H pz 0.0 0.0 86.6 0.0 0.0 0.0 + 1 H px 0.0 2.1 0.0 14.0 56.7 4.6 + 1 H py 0.0 7.9 0.0 62.2 13.6 1.2 + 2 H s 0.0 0.1 0.0 0.4 0.0 0.0 + 2 H pz 0.0 0.0 1.3 0.0 0.0 0.0 + 2 H px 87.0 10.6 0.0 1.3 0.0 0.0 + 2 H py 11.7 76.8 0.0 9.6 0.0 0.0 + + 36 37 38 39 40 + 3.53528 3.54229 3.63183 3.64881 3.97567 + 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- + 0 O s 0.0 0.0 0.0 0.0 7.0 + 0 O pz 0.0 0.0 0.2 0.0 0.0 + 0 O px 0.0 0.0 0.0 0.0 2.4 + 0 O py 0.0 0.0 0.0 0.1 0.6 + 0 O dz2 0.0 75.7 0.0 0.1 18.3 + 0 O dxz 18.8 0.0 79.7 0.0 0.0 + 0 O dyz 81.2 0.0 18.5 0.0 0.0 + 0 O dx2y2 0.0 7.7 0.0 63.3 21.5 + 0 O dxy 0.0 16.5 0.0 35.0 37.3 + 1 H s 0.0 0.0 0.0 0.0 4.7 + 1 H pz 0.0 0.0 1.6 0.0 0.0 + 1 H px 0.0 0.0 0.0 0.3 6.7 + 1 H py 0.0 0.0 0.0 1.2 1.6 + +---------------------------- +LOEWDIN REDUCED ACTIVE MOs +---------------------------- + + 0 1 2 3 4 5 + -20.63565 -1.18286 -0.74003 -0.46599 -0.32182 -0.17490 + 2.00000 2.00000 1.96795 1.75074 1.24988 0.99895 + -------- -------- -------- -------- -------- -------- + 0 O s 99.7 79.2 1.9 0.0 0.0 0.1 + 0 O pz 0.0 0.0 0.0 0.0 95.0 0.0 + 0 O px 0.0 5.9 52.5 18.1 0.0 0.2 + 0 O py 0.0 1.4 12.4 76.1 0.0 1.3 + 1 H s 0.0 4.3 29.4 0.0 0.0 0.2 + 1 H pz 0.0 0.0 0.0 0.0 5.0 0.0 + 1 H px 0.2 7.3 1.9 1.1 0.0 0.0 + 2 H s 0.0 0.1 0.0 0.2 0.0 98.2 + + 6 7 8 9 10 11 + 0.56849 0.05482 0.09070 0.19447 0.19455 0.23944 + 0.03248 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 O s 6.4 0.4 0.1 0.7 0.0 1.1 + 0 O pz 0.0 0.0 0.0 0.0 90.1 0.0 + 0 O px 33.0 0.1 0.2 69.1 0.0 11.7 + 0 O py 7.9 0.7 0.1 17.8 0.0 59.4 + 1 H s 36.0 94.8 2.2 0.9 0.0 1.5 + 1 H px 7.0 0.8 0.1 0.8 0.0 0.6 + 1 H py 1.7 0.1 0.1 1.4 0.0 5.5 + 2 H s 0.0 2.7 95.3 0.0 0.0 0.9 + 2 H pz 0.0 0.0 0.0 0.0 6.3 0.0 + 2 H px 0.0 0.1 0.3 6.2 0.0 0.2 + 2 H py 0.0 0.2 1.7 2.0 0.0 17.5 + +------------------------------------------------------------------------------ + ORCA POPULATION ANALYSIS +------------------------------------------------------------------------------ +Input electron density ... ho-h_cas_aDZ_scanSA.scfp +Input spin density ... ho-h_cas_aDZ_scanSA.scfr +BaseName (.gbw .S,...) ... ho-h_cas_aDZ_scanSA + + ******************************** + * MULLIKEN POPULATION ANALYSIS * + ******************************** + +------------------------------------------ +MULLIKEN ATOMIC CHARGES AND SPIN DENSITIES +------------------------------------------ + 0 O : -0.245043 0.517021 + 1 H : 0.247789 -0.018106 + 2 H : -0.002746 0.501085 +Sum of atomic charges : 0.0000000 +Sum of atomic spin densities: 1.0000000 + +--------------------------------------------------- +MULLIKEN REDUCED ORBITAL CHARGES AND SPIN DENSITIES +--------------------------------------------------- +CHARGE + 0 O s : 3.948572 s : 3.948572 + pz : 1.238885 p : 4.293254 + px : 1.404519 + py : 1.649850 + dz2 : 0.000175 d : 0.003217 + dxz : 0.000915 + dyz : 0.000216 + dx2y2 : 0.001090 + dxy : 0.000821 + 1 H s : 0.692912 s : 0.692912 + pz : 0.009873 p : 0.059299 + px : 0.026780 + py : 0.022646 + 2 H s : 1.002150 s : 1.002150 + pz : -0.000005 p : 0.000596 + px : 0.000067 + py : 0.000535 + +SPIN + 0 O s : 0.003011 s : 0.003011 + pz : 0.494250 p : 0.513527 + px : 0.016105 + py : 0.003172 + dz2 : -0.000001 d : 0.000483 + dxz : 0.000365 + dyz : 0.000086 + dx2y2 : 0.000010 + dxy : 0.000022 + 1 H s : -0.022272 s : -0.022272 + pz : 0.003939 p : 0.004166 + px : 0.000173 + py : 0.000055 + 2 H s : 0.501043 s : 0.501043 + pz : -0.000002 p : 0.000042 + px : 0.000002 + py : 0.000042 + + + ******************************* + * LOEWDIN POPULATION ANALYSIS * + ******************************* + +----------------------------------------- +LOEWDIN ATOMIC CHARGES AND SPIN DENSITIES +----------------------------------------- + 0 O : 0.063610 0.493549 + 1 H : -0.074096 0.014726 + 2 H : 0.010486 0.491725 + +-------------------------------------------------- +LOEWDIN REDUCED ORBITAL CHARGES AND SPIN DENSITIES +-------------------------------------------------- +CHARGE + 0 O s : 3.617426 s : 3.617426 + pz : 1.186810 p : 4.287710 + px : 1.481564 + py : 1.619335 + dz2 : 0.007784 d : 0.031254 + dxz : 0.000216 + dyz : 0.000051 + dx2y2 : 0.008785 + dxy : 0.014418 + 1 H s : 0.678028 s : 0.678028 + pz : 0.062766 p : 0.396068 + px : 0.209669 + py : 0.123633 + 2 H s : 0.985907 s : 0.985907 + pz : 0.000041 p : 0.003606 + px : 0.000597 + py : 0.002969 + +SPIN + 0 O s : 0.001122 s : 0.001122 + pz : 0.473475 p : 0.493505 + px : 0.011590 + py : 0.008440 + dz2 : -0.000295 d : -0.001077 + dxz : 0.000086 + dyz : 0.000020 + dx2y2 : -0.000328 + dxy : -0.000561 + 1 H s : -0.012111 s : -0.012111 + pz : 0.025040 p : 0.026837 + px : 0.001330 + py : 0.000466 + 2 H s : 0.491492 s : 0.491492 + pz : 0.000016 p : 0.000233 + px : 0.000021 + py : 0.000196 + + + ***************************** + * MAYER POPULATION ANALYSIS * + ***************************** + + NA - Mulliken gross atomic population + ZA - Total nuclear charge + QA - Mulliken gross atomic charge + VA - Mayer's total valence + BVA - Mayer's bonded valence + FA - Mayer's free valence + + ATOM NA ZA QA VA BVA FA + 0 O 8.2450 8.0000 -0.2450 2.2623 0.8403 1.4220 + 1 H 0.7522 1.0000 0.2478 0.9152 0.8410 0.0742 + 2 H 1.0027 1.0000 -0.0027 1.0010 -0.0011 1.0021 + + Mayer bond orders larger than 0.100000 +B( 0-O , 1-H ) : 0.8412 + +------------------ +MOLECULAR ORBITALS +------------------ + 0 1 2 3 4 5 + -20.63565 -1.18286 -0.74003 -0.46599 -0.32182 -0.17490 + 2.00000 2.00000 1.96795 1.75074 1.24988 0.99895 + -------- -------- -------- -------- -------- -------- + 0O 1s -1.001248 0.000321 -0.001648 0.000018 0.000000 0.000216 + 0O 2s -0.001343 -0.491930 -0.075845 0.000024 -0.000000 0.008702 + 0O 3s 0.006834 -0.551436 0.032299 -0.000415 -0.000000 0.014066 + 0O 4s 0.003066 -0.068535 0.026670 -0.002370 -0.000000 0.008815 + 0O 1pz -0.000000 -0.000000 0.000000 -0.000021 0.670283 0.000001 + 0O 1px -0.000092 0.141413 -0.453993 0.287484 0.000009 0.005550 + 0O 1py 0.000043 -0.068570 0.220983 0.589146 0.000019 0.034374 + 0O 2pz -0.000000 -0.000000 0.000000 -0.000015 0.447751 0.000001 + 0O 2px 0.002524 0.099282 -0.227944 0.197974 0.000006 0.004554 + 0O 2py -0.001221 -0.048296 0.110633 0.406261 0.000013 0.024323 + 0O 3pz -0.000000 -0.000000 0.000000 -0.000002 0.045613 0.000000 + 0O 3px 0.001118 -0.002747 -0.027360 0.024855 0.000001 -0.001423 + 0O 3py -0.000658 0.002921 0.015180 0.053224 0.000001 0.008149 + 0O 1dz2 0.000144 -0.000416 0.010651 -0.000012 -0.000000 0.000610 + 0O 1dxz 0.000000 0.000000 0.000000 -0.000000 0.009923 0.000000 + 0O 1dyz 0.000000 0.000000 0.000000 0.000000 -0.004835 0.000000 + 0O 1dx2y2 0.000006 0.000625 -0.011231 0.008279 0.000000 0.000716 + 0O 1dxy -0.000006 -0.000786 0.014374 0.006466 0.000000 0.000906 + 0O 2dz2 -0.000230 -0.003765 -0.005215 0.000019 0.000000 -0.000502 + 0O 2dxz 0.000000 0.000000 0.000000 -0.000000 0.015977 0.000000 + 0O 2dyz 0.000000 0.000000 0.000000 0.000000 -0.007728 -0.000000 + 0O 2dx2y2 0.000261 0.006005 0.005761 0.012840 0.000000 -0.000218 + 0O 2dxy -0.000339 -0.007578 -0.007444 0.010189 0.000000 -0.000042 + 1H 1s 0.000023 -0.017762 -0.433617 -0.000221 0.000000 -0.008244 + 1H 2s -0.005490 0.080172 -0.076835 0.002128 0.000000 -0.005464 + 1H 3s -0.000474 0.005539 0.000624 0.001324 0.000000 0.000040 + 1H 1pz -0.000000 -0.000000 0.000000 -0.000001 0.018041 0.000000 + 1H 1px -0.000207 0.014847 0.047528 0.009203 0.000000 0.000862 + 1H 1py 0.000089 -0.007137 -0.023156 0.018811 0.000001 0.001334 + 1H 2pz 0.000000 0.000000 0.000000 -0.000000 0.005920 0.000000 + 1H 2px 0.002285 -0.010460 -0.017123 0.004575 0.000000 0.000405 + 1H 2py -0.001057 0.004271 0.007390 0.011005 0.000000 -0.001277 + 2H 1s 0.000003 -0.000047 0.001290 0.015841 0.000001 -0.589159 + 2H 2s 0.000033 -0.000711 -0.000637 0.011986 0.000001 -0.490713 + 2H 3s 0.000158 -0.000651 -0.003419 -0.001409 -0.000000 -0.020313 + 2H 1pz -0.000000 -0.000000 -0.000000 -0.000000 0.000080 -0.000000 + 2H 1px 0.000007 -0.000106 -0.000043 0.000189 0.000000 0.000332 + 2H 1py 0.000019 -0.000060 -0.000519 -0.000333 -0.000000 -0.001176 + 2H 2pz 0.000000 0.000000 0.000000 0.000000 -0.000193 -0.000000 + 2H 2px -0.000030 -0.000116 0.000801 0.000479 0.000000 0.000780 + 2H 2py -0.000079 0.002035 0.000655 -0.001434 -0.000000 -0.005415 + 6 7 8 9 10 11 + 0.56849 0.05482 0.09070 0.19447 0.19455 0.23944 + 0.03248 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0O 1s -0.060082 0.004582 0.004060 0.013332 0.000008 -0.016516 + 0O 2s -0.273548 -0.007850 0.015833 -0.014220 -0.000009 0.024003 + 0O 3s -0.268920 -0.085671 -0.014765 -0.269570 -0.000169 0.359738 + 0O 4s -0.145877 -1.516104 -0.236205 -0.936711 -0.000586 1.260654 + 0O 1pz 0.000000 -0.000000 -0.000000 0.000094 -0.151181 -0.000000 + 0O 1px -0.662336 0.035555 0.000163 0.092350 0.000058 0.002945 + 0O 1py 0.323420 -0.010297 0.006667 0.097165 0.000061 0.134700 + 0O 2pz -0.000000 -0.000000 0.000000 0.000195 -0.313278 -0.000000 + 0O 2px -0.144202 -0.076512 -0.009153 0.112037 0.000070 0.090374 + 0O 2py 0.071001 0.042492 0.005176 0.222169 0.000139 0.243849 + 0O 3pz -0.000000 -0.000000 -0.000000 -0.000760 1.216922 0.000001 + 0O 3px -0.003930 -0.412893 -0.233827 -1.443850 -0.000902 1.098672 + 0O 3py -0.001899 0.213643 0.360765 -0.343890 -0.000213 -1.494898 + 0O 1dz2 0.011774 0.001235 0.000342 -0.004902 -0.000003 0.006472 + 0O 1dxz -0.000000 -0.000000 0.000000 0.000006 -0.009793 -0.000000 + 0O 1dyz -0.000000 -0.000000 0.000000 -0.000003 0.004669 0.000000 + 0O 1dx2y2 -0.015084 -0.001126 -0.000577 0.011386 0.000007 -0.002593 + 0O 1dxy 0.019297 0.001960 -0.001283 -0.000991 -0.000001 0.010890 + 0O 2dz2 -0.006923 0.018735 0.002571 0.017913 0.000011 -0.023783 + 0O 2dxz -0.000000 0.000000 -0.000000 -0.000021 0.033188 0.000000 + 0O 2dyz -0.000000 0.000000 -0.000000 0.000009 -0.014351 -0.000000 + 0O 2dx2y2 0.004684 -0.018529 -0.002924 -0.039727 -0.000025 0.007580 + 0O 2dxy -0.006274 0.025108 0.012083 0.004040 0.000003 -0.035852 + 1H 1s 0.878331 -0.065596 -0.015822 0.066866 0.000042 -0.082450 + 1H 2s 0.315366 0.567000 0.226291 1.265913 0.000792 -1.644389 + 1H 3s 0.012554 1.839533 0.658376 0.209808 0.000132 -0.534947 + 1H 1pz -0.000000 -0.000000 -0.000000 -0.000007 0.010671 0.000000 + 1H 1px -0.035406 -0.009323 -0.001484 -0.018988 -0.000012 0.014666 + 1H 1py 0.017162 0.005366 0.004778 0.000048 0.000000 -0.013150 + 1H 2pz -0.000000 0.000000 0.000000 0.000137 -0.219288 -0.000000 + 1H 2px -0.048117 -0.289749 -0.073200 -0.061583 -0.000039 0.183581 + 1H 2py 0.025783 0.136826 -0.049431 0.215904 0.000135 -0.066081 + 2H 1s -0.000796 -0.021958 0.075923 0.001602 0.000001 0.029168 + 2H 2s 0.001733 -0.123731 0.705565 0.034212 0.000021 0.278862 + 2H 3s 0.004006 -0.093563 -1.646272 -0.076577 -0.000048 0.325219 + 2H 1pz -0.000000 -0.000000 0.000000 0.000002 -0.003723 0.000000 + 2H 1px -0.000039 -0.000002 0.002626 0.001873 0.000001 -0.006144 + 2H 1py -0.000259 -0.002453 -0.006639 0.004978 0.000003 0.011083 + 2H 2pz 0.000000 0.000000 -0.000000 -0.000093 0.148430 0.000000 + 2H 2px 0.001229 0.002564 -0.014361 -0.130521 -0.000082 0.032670 + 2H 2py -0.001165 0.021684 0.040361 -0.100329 -0.000063 0.097187 + 12 13 14 15 16 17 + 0.26571 0.32114 0.33614 0.37663 0.39951 0.46503 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0O 1s 0.008446 -0.000000 -0.006753 0.006139 0.000000 0.037049 + 0O 2s 0.115459 -0.000000 -0.015241 -0.014206 -0.000000 -0.021262 + 0O 3s 0.109389 -0.000000 0.152648 -0.134398 -0.000001 -1.110212 + 0O 4s -4.914360 0.000003 1.938470 0.780966 0.000002 -1.054635 + 0O 1pz 0.000000 -0.063012 0.000000 0.000000 0.065449 -0.000000 + 0O 1px -0.045526 0.000000 -0.004503 -0.023457 -0.000000 -0.056324 + 0O 1py 0.008881 0.000000 -0.031647 -0.044670 -0.000000 0.050845 + 0O 2pz -0.000000 -0.208003 0.000000 -0.000001 0.319706 -0.000000 + 0O 2px -0.482475 0.000000 0.072443 -0.000142 0.000000 -0.047168 + 0O 2py 0.174336 -0.000000 -0.138399 -0.329667 -0.000001 0.103711 + 0O 3pz -0.000000 0.153004 -0.000000 -0.000002 0.880649 -0.000000 + 0O 3px -1.394746 0.000001 0.976582 -0.383655 -0.000001 -0.004565 + 0O 3py 0.933262 -0.000001 -0.334028 -0.215855 0.000000 0.685865 + 0O 1dz2 -0.003447 0.000000 0.003923 -0.000321 -0.000000 -0.002697 + 0O 1dxz 0.000000 0.006449 -0.000000 0.000000 -0.025642 -0.000000 + 0O 1dyz 0.000000 -0.001669 -0.000000 -0.000000 0.013526 -0.000000 + 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2py 0.372695 0.000000 -0.088388 0.934317 0.000001 0.226494 + 2H 1s 0.027387 0.000000 -0.000918 0.010246 -0.000000 -0.050943 + 2H 2s -0.081958 0.000000 0.053477 0.089752 0.000000 0.045833 + 2H 3s -0.150767 0.000000 0.075812 -0.294353 -0.000001 -0.363051 + 2H 1pz 0.000000 0.031550 -0.000000 -0.000000 0.010430 -0.000000 + 2H 1px 0.005407 0.000000 0.030640 0.000806 0.000000 0.004832 + 2H 1py -0.000595 -0.000000 0.009869 -0.018675 -0.000000 -0.007955 + 2H 2pz -0.000000 -0.934069 0.000001 0.000001 -0.430264 0.000000 + 2H 2px -0.250540 -0.000001 -0.928872 -0.064713 -0.000000 -0.329974 + 2H 2py 0.173842 0.000000 -0.321196 0.684048 0.000002 0.381052 + 18 19 20 21 22 23 + 0.47973 0.78702 0.80755 0.97817 0.99550 1.10976 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0O 1s 0.011704 0.095310 -0.055401 0.000000 -0.000478 -0.000000 + 0O 2s 0.020813 0.096500 -0.059791 0.000001 0.007061 -0.000000 + 0O 3s -0.364922 -1.626381 0.984660 -0.000003 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-0.075910 -0.107776 0.000000 + 2H 1pz 0.000000 -0.000000 0.001465 -0.000000 -0.000000 -1.125977 + 2H 1px -0.012080 0.014839 0.000001 0.020565 0.088109 -0.000000 + 2H 1py 0.049315 0.050634 -0.000002 -0.057806 0.030895 0.000000 + 2H 2pz -0.000000 -0.000000 0.017821 -0.000001 0.000000 0.510902 + 2H 2px 0.007459 0.062902 -0.000000 -0.014946 -0.061486 0.000000 + 2H 2py 0.077621 -0.065147 0.000000 0.002371 0.113695 -0.000000 + 30 31 32 33 34 35 + 1.82258 1.87645 1.98716 2.04316 2.29555 2.77635 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0O 1s 0.036000 -0.010560 -0.000000 0.019051 0.462428 0.823268 + 0O 2s 0.083345 -0.031203 -0.000000 0.045370 1.071240 1.627162 + 0O 3s -0.178815 -0.035300 0.000000 -0.064147 -1.367035 -4.612340 + 0O 4s -0.385119 0.074395 -0.000001 0.153810 -0.774162 -3.410751 + 0O 1pz -0.000000 0.000000 -0.057172 -0.000000 0.000000 -0.000000 + 0O 1px -0.020541 -0.015555 0.000000 -0.019582 0.471706 0.040320 + 0O 1py 0.006059 -0.085204 -0.000000 0.047032 -0.229258 -0.015953 + 0O 2pz 0.000000 0.000000 0.462214 0.000002 -0.000000 0.000000 + 0O 2px 0.043625 0.085496 -0.000000 -0.026506 -0.314720 -2.533745 + 0O 2py -0.010058 0.241527 0.000001 -0.443208 0.151052 1.227816 + 0O 3pz 0.000000 -0.000000 -0.179132 -0.000001 0.000000 0.000000 + 0O 3px -0.256803 -0.152552 0.000000 -0.105888 -0.100860 -1.037076 + 0O 3py 0.046179 0.191843 -0.000002 0.505910 0.061221 0.550829 + 0O 1dz2 0.007205 -0.008394 0.000000 -0.008641 0.018568 -0.157029 + 0O 1dxz -0.000000 -0.000000 -0.066392 -0.000000 0.000000 -0.000000 + 0O 1dyz 0.000000 0.000000 0.030645 0.000000 0.000000 -0.000000 + 0O 1dx2y2 -0.003873 -0.029219 -0.000000 0.041234 -0.017158 0.163634 + 0O 1dxy 0.000829 -0.020211 -0.000000 0.044304 0.023180 -0.206412 + 0O 2dz2 -0.033887 -0.063048 0.000000 -0.072923 -0.063144 0.717944 + 0O 2dxz 0.000000 0.000000 0.614489 0.000002 -0.000000 0.000000 + 0O 2dyz 0.000000 -0.000000 -0.306210 -0.000001 -0.000000 0.000000 + 0O 2dx2y2 0.052420 0.127708 0.000001 -0.513312 0.067780 -0.763761 + 0O 2dxy -0.090665 0.089609 0.000001 -0.450356 -0.084724 0.976274 + 1H 1s -0.180251 -0.025807 0.000000 -0.129466 -0.048121 2.257602 + 1H 2s 0.585960 0.111098 -0.000000 0.067910 1.138494 4.998104 + 1H 3s 0.051374 0.098799 -0.000000 0.100368 0.221672 0.460734 + 1H 1pz -0.000000 -0.000001 -1.297761 -0.000004 -0.000000 -0.000000 + 1H 1px -0.011386 -0.192995 -0.000002 0.553020 0.986428 -1.015918 + 1H 1py -0.006366 -0.366197 -0.000003 1.119002 -0.482376 0.509981 + 1H 2pz -0.000000 0.000000 0.229642 0.000001 -0.000000 -0.000000 + 1H 2px -0.101218 0.000610 0.000000 -0.092602 -0.923426 -1.478434 + 1H 2py 0.099413 -0.017043 0.000001 -0.353885 0.447622 0.698789 + 2H 1s -0.000993 0.037076 -0.000000 0.112922 -0.007894 -0.002429 + 2H 2s -0.005078 -0.045151 0.000001 -0.239745 0.029148 -0.013053 + 2H 3s -0.014875 -0.162359 0.000000 -0.120502 -0.043546 -0.076834 + 2H 1pz 0.000000 -0.000000 -0.135196 -0.000000 0.000000 0.000000 + 2H 1px -1.061863 0.377890 -0.000001 0.141685 0.016504 -0.007991 + 2H 1py -0.390325 -1.019888 0.000002 -0.389024 -0.011407 -0.020479 + 2H 2pz -0.000000 0.000000 0.099494 0.000000 -0.000000 -0.000000 + 2H 2px 0.497448 -0.218950 0.000001 -0.154974 -0.012571 0.041136 + 2H 2py 0.187669 0.597470 -0.000002 0.400987 0.002704 0.028314 + 36 37 38 39 40 + 3.53528 3.54229 3.63183 3.64881 3.97567 + 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- + 0O 1s -0.000000 -0.008850 0.000000 -0.004481 0.284305 + 0O 2s -0.000001 -0.016356 0.000000 -0.008484 0.513308 + 0O 3s 0.000002 0.052579 -0.000001 0.030617 -2.046471 + 0O 4s 0.000001 -0.015289 -0.000001 0.062162 -0.864663 + 0O 1pz 0.000662 0.000000 -0.021813 -0.000000 -0.000000 + 0O 1px 0.000000 0.007663 -0.000000 0.008789 -0.116045 + 0O 1py -0.000000 -0.003229 -0.000000 0.017711 0.055232 + 0O 2pz -0.002141 -0.000000 0.108258 0.000002 0.000000 + 0O 2px 0.000001 0.002718 0.000000 -0.022384 -1.170567 + 0O 2py -0.000001 0.001334 0.000002 -0.106249 0.575159 + 0O 3pz 0.006595 -0.000000 0.206508 0.000004 0.000000 + 0O 3px 0.000000 0.028208 0.000002 -0.089190 -0.124116 + 0O 3py -0.000000 -0.095676 0.000003 -0.168635 0.043069 + 0O 1dz2 -0.000001 -1.017611 -0.000001 0.027048 0.610254 + 0O 1dxz -0.506003 0.000000 -1.076516 -0.000022 -0.000000 + 0O 1dyz -1.050182 0.000000 0.518850 0.000011 -0.000001 + 0O 1dx2y2 0.000000 -0.321556 -0.000019 0.960248 -0.658612 + 0O 1dxy -0.000000 0.472165 -0.000014 0.713172 0.865410 + 0O 2dz2 0.000000 0.502316 0.000001 -0.022765 -0.024459 + 0O 2dxz 0.248581 -0.000000 0.633783 0.000013 0.000000 + 0O 2dyz 0.517085 -0.000000 -0.305675 -0.000006 0.000000 + 0O 2dx2y2 0.000000 0.169966 0.000011 -0.566938 0.028873 + 0O 2dxy -0.000000 -0.238378 0.000009 -0.435757 -0.053650 + 1H 1s -0.000002 -0.016153 0.000000 -0.019876 1.186237 + 1H 2s -0.000002 -0.035318 0.000001 -0.049065 1.509738 + 1H 3s -0.000000 -0.023471 0.000000 -0.014462 0.059054 + 1H 1pz 0.001446 -0.000000 0.103206 0.000002 0.000000 + 1H 1px 0.000001 0.006584 0.000001 -0.032463 -0.916643 + 1H 1py -0.000001 -0.028562 0.000002 -0.089243 0.445811 + 1H 2pz -0.003167 0.000000 -0.399559 -0.000008 -0.000000 + 1H 2px 0.000001 0.017181 -0.000004 0.195830 -0.544112 + 1H 2py -0.000000 0.051999 -0.000007 0.337491 0.279498 + 2H 1s -0.000000 -0.029413 -0.000001 0.029364 0.011978 + 2H 2s 0.000000 0.060640 0.000001 -0.030004 -0.006074 + 2H 3s 0.000000 0.020963 -0.000000 0.016678 0.018100 + 2H 1pz 0.015704 -0.000000 -0.000011 -0.000000 0.000000 + 2H 1px -0.000000 -0.023228 -0.000000 0.007715 -0.004443 + 2H 1py 0.000000 0.027777 0.000001 -0.039283 -0.019333 + 2H 2pz -0.023731 0.000000 -0.010134 -0.000000 -0.000000 + 2H 2px -0.000000 0.044670 0.000000 -0.003517 0.016780 + 2H 2py -0.000000 -0.065553 -0.000001 0.057838 0.013437 + + + +------------------------------------------------------------- + Forming the transition density ... done in 0.0 sec +------------------------------------------------------------- +Memory for address arrays ... done +Make address arrays ... done +Memory for buffers ... done +Setting up spin-function prototypes ... (MAXOPEN=4) 2 4 6 done +Trivial cases - DOMO's ... done ( 0.0 MB) +Number of open shells ... 2 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Number of open shells ... 4 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Coupling container construction done +Memory for address arrays ... done +Make address arrays ... done +Memory for buffers ... done +Setting up spin-function prototypes ... (MAXOPEN=4) 0 2 4 6 done +Trivial cases - DOMO's ... done ( 0.0 MB) +Number of open shells ... 0 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Number of open shells ... 2 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Number of open shells ... 4 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Coupling container construction done + +-------------- +CASSCF TIMINGS +-------------- + +Total time ... 6.3 sec +Sum of individual times ... 5.9 sec ( 93.5%) + +Calculation of AO operators + F(Core) operator ... 0.1 sec ( 1.6%) + G(Act) operator ... 0.2 sec ( 2.6%) +Calculation of MO transformed quantities + J(MO) operators ... 3.1 sec ( 49.8%) + AO->MO one electron integrals ... 0.0 sec ( 0.0%) +Configuration interaction steps + CI-setup phase ... 0.2 sec ( 3.2%) + CI-solution phase ... 2.2 sec ( 35.1%) + Generation of densities ... 0.0 sec ( 0.2%) +Orbital improvement steps + Orbital gradient ... 0.0 sec ( 0.1%) + O(1) converger ... 0.0 sec ( 0.7%) +CPCM steps + Total CPCM time ... 0.0 sec ( 0.1%) +Properties ... 0.0 sec ( 0.1%) + SOC integral calculation ... 0.0 sec ( 0.0%) + SSC RMEs (incl. integrals) ... 0.0 sec ( 0.0%) + SOC RMEs ... 0.0 sec ( 0.0%) + +Maximum memory used throughout the entire CASSCF-calculation: 30.8 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +------------------------------------------------------------------------------ + ORCA PROPERTY INTEGRAL CALCULATIONS +------------------------------------------------------------------------------ + +GBWName ... ho-h_cas_aDZ_scanSA.gbw +Number of atoms ... 3 +Number of basis functions ... 47 +Max core memory ... 2000 MB + +Dipole integrals ... YES +Quadrupole integrals ... NO +Linear momentum integrals ... NO +Angular momentum integrals ... YES +Higher moments length integrals ... NO +Higher moments velocity integrals ... NO +Kinetic energy integrals ... NO +GIAO right hand sides ... NO +GIAO dipole derivative integrals ... NO +SOC integrals ... NO +EPR diamagnetic integrals (GIAO) ... NO +EPR gauge integrals ... NO +Field gradient integrals ... NO ( 0 nuclei) +Spin-dipole/Fermi contact integrals ... NO ( 0 nuclei) +Contact density integrals ... NO ( 0 nuclei) +Nucleus-orbit integrals ... NO ( 0 nuclei) +Geometric perturbations ... NO ( 3 nuclei) + +Choice of electric origin ... Center of mass +Position of electric origin ... ( 0.2425, -2.2552, -0.0080) +Choice of magnetic origin ... GIAO +Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) + +Calculating integrals ... Electric Dipole (Length) done ( 0.0 sec) +Calculating integrals ... Angular Momentum (ElOri) done ( 0.0 sec) + +Property integrals calculated in 0.0 sec + +Maximum memory used throughout the entire PROPINT-calculation: 3.7 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + ORCA-CASSCF +------------------------------------------------------------------------------- + +Setting up the integral package ... done + + +========================================== +CASSCF UV, CD spectra and dipole moments +========================================== +Calculating Transition_Moments ... + +-------------- +CASSCF TIMINGS +-------------- + +Total time ... 0.1 sec +Sum of individual times ... 0.1 sec ( 94.5%) + +Calculation of AO operators +Calculation of MO transformed quantities +Configuration interaction steps + CI-setup phase ... 0.1 sec ( 94.5%) +Orbital improvement steps + +Maximum memory used throughout the entire CASSCF-calculation: 24.8 MB + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -75.917619405958 +------------------------- -------------------- + + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) +Two-electron gradient (SHARK) ... done ( 0.0 sec) + +WARNING: THERE ARE 3 CONSTRAINED CARTESIAN COORDINATES + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 O : -0.044178955 0.021881011 -0.000000002 + 2 H : 0.044088813 -0.021607973 0.000000001 + 3 H : 0.000090143 -0.000273038 0.000000001 + +Difference to translation invariance: + : -0.0000000000 0.0000000000 0.0000000000 + +Difference to rotation invariance: + : 0.0000000020 -0.0000000008 -0.0000026771 + +Norm of the Cartesian gradient ... 0.0695799489 +RMS gradient ... 0.0231933163 +MAX gradient ... 0.0441789552 + +------- +TIMINGS +------- + +Total SCF gradient time .... 0.032 sec + +Densities .... 0.002 sec ( 5.9%) +One electron gradient .... 0.004 sec ( 13.0%) +Two electron gradient .... 0.016 sec ( 48.3%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 11.5 MB +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (2022 redundants) done +Validating the new internal coordinates .... (2022 redundants) done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 3 +Number of internal coordinates .... 6 +Current Energy .... -75.917619406 Eh +Current gradient norm .... 0.069579949 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.300 +Evaluating the initial hessian .... (Almloef) done +Projecting the Hessian .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.987063892 +Lowest eigenvalues of augmented Hessian: + -0.006218624 0.063792231 0.291112297 1000.000000000 1000.000000000 +Length of the computed step .... 0.162428584 +The final length of the internal step .... 0.162428584 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0663111918 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0325090290 RMS(Int)= 0.0662976868 +Imposing constraints: + Iter 0: RMS(Cart)= 0.0000009404 RMS(Int)= 0.0000016713 +CONVERGED +done +Storing new coordinates .... done + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + RMS gradient 0.0168849366 0.0001000000 NO + MAX gradient 0.0348619478 0.0003000000 NO + RMS step 0.0663111918 0.0020000000 NO + MAX step 0.1266648485 0.0040000000 NO + ........................................................ + Max(Bonds) 0.0670 Max(Angles) 0.59 + Max(Dihed) 0.00 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(H 1,O 0) 1.0479 0.038951 -0.0670 0.9809 + 2. B(H 2,O 0) 3.1733 -0.011988 0.0000 3.1733 C + 3. B(H 2,H 1) 4.0075 0.011919 -0.0534 3.9541 + 4. A(H 1,O 0,H 2) 137.35 -0.008616 0.32 137.67 + 5. A(O 0,H 1,H 2) 32.45 0.003675 0.26 32.71 + 6. A(O 0,H 2,H 1) 10.21 0.004941 -0.59 9.62 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 6.696 %) +Internal coordinates : 0.000 s ( 0.473 %) +B/P matrices and projection : 0.000 s ( 3.145 %) +Hessian update/contruction : 0.001 s (45.654 %) +Making the step : 0.000 s ( 1.353 %) +Converting the step to Cartesian: 0.000 s ( 1.420 %) +Storing new data : 0.001 s (16.977 %) +Checking convergence : 0.000 s ( 0.034 %) +Final printing : 0.001 s (24.146 %) +Total time : 0.003 s + +Time for energy+gradient : 14.608 s +Time for complete geometry iter : 15.917 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 2 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + O 0.166294 -1.340629 -0.004254 + H 1.047790 -1.770933 -0.004254 + H -1.004652 1.608766 -0.004254 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 O 8.0000 0 15.999 0.314249 -2.533422 -0.008039 + 1 H 1.0000 0 1.008 1.980036 -3.346578 -0.008039 + 2 H 1.0000 0 1.008 -1.898517 3.040127 -0.008039 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + H 1 0 0 0.980916630934 0.00000000 0.00000000 + H 1 2 0 3.173333309125 137.67306950 0.00000000 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + H 1 0 0 1.853663792673 0.00000000 0.00000000 + H 1 2 0 5.996730885896 137.67306950 0.00000000 + + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021, v3 2022-2024 +------------------------------------------------------------------------------ + + +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 3 +Number of basis functions ... 47 +Number of shells ... 25 +Maximum angular momentum ... 2 +Integral batch strategy ... SHARK/LIBINT Hybrid +RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) +Printlevel ... 1 +Contraction scheme used ... PARTIAL GENERAL contraction +Prescreening option ... SCHWARTZ + Thresh ... 2.500e-11 + Tcut ... 2.500e-12 + Tpresel ... 2.500e-12 +Coulomb Range Separation ... NOT USED +Exchange Range Separation ... NOT USED +Multipole approximations ... NOT USED +Finite Nucleus Model ... NOT USED +CABS basis ... NOT available +Auxiliary Coulomb fitting basis ... NOT available +Auxiliary J/K fitting basis ... NOT available +Auxiliary Correlation fitting basis ... NOT available +Auxiliary 'external' fitting basis ... NOT available + +Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 25 +Save PGC pre-screening integrals ... done ( 0.0 sec) Dimension = 25 +Calculate PGC overlap integrals ... done ( 0.0 sec) Dimension = 19 +Calculating pre-screening integrals (ORCA) ... done ( 0.1 sec) Dimension = 19 +Check shell pair data ... done ( 0.0 sec) +Shell pair information +Shell pair cut-off parameter TPreSel ... 2.5e-12 +Total number of shell pairs ... 325 +Shell pairs after pre-screening ... 323 +Total number of primitive shell pairs ... 505 +Primitive shell pairs kept ... 469 + la=0 lb=0: 136 shell pairs + la=1 lb=0: 110 shell pairs + la=1 lb=1: 28 shell pairs + la=2 lb=0: 32 shell pairs + la=2 lb=1: 14 shell pairs + la=2 lb=2: 3 shell pairs + +Calculating one electron integrals ... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 5.783667539252 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 3.236e-03 +Time for diagonalization ... 0.000 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.001 sec +Total time needed ... 0.005 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit +Diffuse basis detected: some atoms will have their outermost + angular grid increased by 1. + +Total number of grid points ... 13620 +Total number of batches ... 215 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4540 + +--------------------- +SHARK GRID GENERATION +--------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit +Diffuse basis detected: some atoms will have their outermost + angular grid increased by 1. +Steep s-basis detected: some atoms will have their radial + grid points doubled. + +Total number of grid points ... 20186 +Total number of batches ... 317 +Average number of points per batch ... 63 +Average number of grid points per atom ... 6729 +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 0.3 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 11.4 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +Occupation numbers will be reassigned to an Aufbau configuration + **** ENERGY FILE WAS UPDATED (ho-h_cas_aDZ_scanSA.en.tmp) **** +Finished Guess after 0.3 sec +Maximum memory used throughout the entire GUESS-calculation: 3.6 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + ORCA-CASSCF +------------------------------------------------------------------------------- + +Setting up the integral package ... Building the CAS space ... done (35 configurations for Mult=3) +Building the CAS space ... done (45 configurations for Mult=1) + +SYSTEM-SPECIFIC SETTINGS: +Number of active electrons ... 6 +Number of active orbitals ... 5 +Total number of electrons ... 10 +Total number of orbitals ... 41 + +Determined orbital ranges: + Internal 0 - 1 ( 2 orbitals) + Active 2 - 6 ( 5 orbitals) + External 7 - 40 ( 34 orbitals) +Number of rotation parameters ... 248 + +CI-STEP: +CI strategy ... General CI +Number of multiplicity blocks ... 2 +BLOCK 0 WEIGHT= 0.5000 + Multiplicity ... 3 + #(Configurations) ... 35 + #(CSFs) ... 45 + #(Roots) ... 1 + ROOT=0 WEIGHT= 0.500000 + +BLOCK 1 WEIGHT= 0.5000 + Multiplicity ... 1 + #(Configurations) ... 45 + #(CSFs) ... 50 + #(Roots) ... 2 + ROOT=0 WEIGHT= 0.250000 + ROOT=1 WEIGHT= 0.250000 + + PrintLevel ... 1 + N(GuessMat) ... 2048 + MaxDim(CI) ... 10 + MaxIter(CI) ... 64 + Energy Tolerance CI ... 2.50e-09 + Residual Tolerance CI ... 2.50e-09 + Shift(CI) ... 1.00e-04 + +INTEGRAL-TRANSFORMATION-STEP: + Algorithm ... EXACT + +ORBITAL-IMPROVEMENT-STEP: + Algorithm ... SuperCI(PT) + Default Parametrization ... CAYLEY + Act-Act rotations ... depends on algorithm used + + Note: SuperCI(PT) will ignore FreezeIE, FreezeAct and FreezeGrad. In general Default settings are encouraged. + In conjunction with ShiftUp, ShiftDn or GradScaling the performance of SuperCI(PT) is less optimal. + + MaxRot ... 2.00e-01 + Max. no of vectors (DIIS) ... 15 + DThresh (cut-off) metric ... 1.00e-06 + Switch step at gradient ... 3.00e-02 + Switch step at iteration ... 50 + Switch step to ... SuperCI(PT) + +SCF-SETTINGS: + Incremental ... on + RIJCOSX approximation ... off + RI-JK approximation ... off + AO integral handling ... DIRECT + Integral Neglect Thresh ... 2.50e-11 + Primitive cutoff TCut ... 2.50e-12 + Energy convergence tolerance ... 2.50e-08 + Orbital gradient convergence ... 2.50e-04 + Max. number of iterations ... 75 + + +FINAL ORBITALS: + Active Orbitals ... natural + Internal Orbitals ... canonical + External Orbitals ... canonical + +------------------ +CAS-SCF ITERATIONS +------------------ + + +MACRO-ITERATION 1: + --- Inactive Energy E0 = -64.70283953 Eh +CI-ITERATION 0: + -75.908919126 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.908799622 0.000000000000 ( 0.00) + -75.907304915 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + + <<<<<<<<<<<<<<<<<>>>>>>>>>>>>>>>>> + +BLOCK 0 MULT= 3 NROOTS= 1 +ROOT 0: E= -75.9089191259 Eh + 0.98604 [ 34]: 22110 + 0.01178 [ 3]: 02112 + +BLOCK 1 MULT= 1 NROOTS= 2 +ROOT 0: E= -75.9087996216 Eh + 0.98588 [ 43]: 22110 + 0.01178 [ 5]: 02112 +ROOT 1: E= -75.9073049151 Eh 0.041 eV 328.1 cm**-1 + 0.97819 [ 38]: 21210 + 0.01169 [ 2]: 01212 + 0.00698 [ 44]: 22200 + + <<<<<<<<<<<<<<<<<>>>>>>>>>>>>>>>>> + + E(CAS)= -75.908485697 Eh DE= 0.000000e+00 + --- Energy gap subspaces: Ext-Act = -0.587 Act-Int = 0.403 + N(occ)= 1.97488 1.75079 1.24991 0.99897 0.02545 + ||g|| = 9.335119e-01 Max(G)= 8.770641e-01 Rot=6,0 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.063951949 Max(X)(2,1) = -0.045030097 + --- SFit(Active Orbitals) + +MACRO-ITERATION 2: + --- Inactive Energy E0 = -64.75711958 Eh +CI-ITERATION 0: + -75.920750154 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.920626563 0.000000000000 ( 0.00) + -75.918870625 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.920249374 Eh DE= -1.176368e-02 + --- Energy gap subspaces: Ext-Act = -0.604 Act-Int = 0.439 + N(occ)= 1.97457 1.75075 1.24990 0.99898 0.02580 + ||g|| = 8.968794e-02 Max(G)= 4.394181e-02 Rot=6,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.027405796 Max(X)(2,1) = 0.019953659 + --- SFit(Active Orbitals) + +MACRO-ITERATION 3: + --- Inactive Energy E0 = -64.72989115 Eh +CI-ITERATION 0: + -75.921268374 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.921144535 0.000000000000 ( 0.00) + -75.919470020 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.920787826 Eh DE= -5.384515e-04 + --- Energy gap subspaces: Ext-Act = -0.604 Act-Int = 0.423 + N(occ)= 1.97474 1.75075 1.24990 0.99897 0.02564 + ||g|| = 4.779096e-02 Max(G)= 3.169513e-02 Rot=6,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.012609385 Max(X)(2,1) = 0.009635893 + --- SFit(Active Orbitals) + +MACRO-ITERATION 4: + --- Inactive Energy E0 = -64.71367390 Eh +CI-ITERATION 0: + -75.921485177 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.921361093 0.000000000000 ( 0.00) + -75.919708915 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.921010090 Eh DE= -2.222646e-04 + --- Energy gap subspaces: Ext-Act = -0.610 Act-Int = 0.413 + N(occ)= 1.97496 1.75075 1.24990 0.99898 0.02542 + ||g|| = 2.537140e-02 Max(G)= 1.668507e-02 Rot=6,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.010975428 Max(X)(2,1) = 0.009282352 + --- SFit(Active Orbitals) + +MACRO-ITERATION 5: + --- Inactive Energy E0 = -64.68395940 Eh +CI-ITERATION 0: + -75.921602737 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.921478460 0.000000000000 ( 0.00) + -75.919831774 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.921128927 Eh DE= -1.188363e-04 + --- Energy gap subspaces: Ext-Act = -0.622 Act-Int = 0.391 + N(occ)= 1.97537 1.75075 1.24990 0.99898 0.02500 + ||g|| = 8.837413e-03 Max(G)= 3.640867e-03 Rot=6,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.006158498 Max(X)(2,1) = 0.005510935 + --- SFit(Active Orbitals) + +MACRO-ITERATION 6: + --- Inactive Energy E0 = -64.66300191 Eh +CI-ITERATION 0: + -75.921617817 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.921493601 0.000000000000 ( 0.00) + -75.919851777 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.921145253 Eh DE= -1.632655e-05 + --- Energy gap subspaces: Ext-Act = -0.627 Act-Int = 0.376 + N(occ)= 1.97561 1.75076 1.24990 0.99898 0.02475 + ||g|| = 2.935065e-03 Max(G)= 2.034989e-03 Rot=6,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.001401519 Max(X)(2,1) = 0.001223270 + --- SFit(Active Orbitals) + +MACRO-ITERATION 7: + --- Inactive Energy E0 = -64.65796048 Eh +CI-ITERATION 0: + -75.921619907 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.921495640 0.000000000000 ( 0.00) + -75.919850768 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.921146556 Eh DE= -1.302324e-06 + --- Energy gap subspaces: Ext-Act = -0.628 Act-Int = 0.372 + N(occ)= 1.97566 1.75076 1.24990 0.99898 0.02471 + ||g|| = 7.203371e-04 Max(G)= 3.485182e-04 Rot=6,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.000469771 Max(X)(2,1) = 0.000293588 + --- SFit(Active Orbitals) + +MACRO-ITERATION 8: + --- Inactive Energy E0 = -64.65686029 Eh +CI-ITERATION 0: + -75.921620271 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.921496008 0.000000000000 ( 0.00) + -75.919850026 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.921146644 Eh DE= -8.858323e-08 + --- Energy gap subspaces: Ext-Act = -0.628 Act-Int = 0.371 + N(occ)= 1.97566 1.75076 1.24990 0.99898 0.02470 + ||g|| = 1.972943e-04 Max(G)= 1.063207e-04 Rot=6,1 + ---- THE CAS-SCF GRADIENT HAS CONVERGED ---- + --- FINALIZING ORBITALS --- + ---- DOING ONE FINAL ITERATION FOR PRINTING ---- + --- Canonicalize Internal Space + --- Canonicalize External Space + +MACRO-ITERATION 9: + --- Inactive Energy E0 = -64.65686029 Eh + --- All densities will be recomputed +CI-ITERATION 0: + -75.921620271 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.921496008 0.000000000000 ( 0.00) + -75.919850026 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.921146644 Eh DE= 1.756462e-10 + --- Energy gap subspaces: Ext-Act = -0.629 Act-Int = 0.371 + N(occ)= 1.97578 1.75076 1.24990 0.99898 0.02458 + ||g|| = 1.972943e-04 Max(G)= -1.062612e-04 Rot=6,1 +-------------- +CASSCF RESULTS +-------------- + +Final CASSCF energy : -75.921146644 Eh -2065.9194 eV + + +--------------------------------------------- +CAS-SCF STATES FOR BLOCK 0 MULT= 3 NROOTS= 1 +--------------------------------------------- + +ROOT 0: E= -75.9216202709 Eh + 0.98651 [ 34]: 22110 + 0.01135 [ 3]: 02112 + + +--------------------------------------------- +CAS-SCF STATES FOR BLOCK 1 MULT= 1 NROOTS= 2 +--------------------------------------------- + +ROOT 0: E= -75.9214960080 Eh + 0.98635 [ 43]: 22110 + 0.01135 [ 5]: 02112 +ROOT 1: E= -75.9198500260 Eh 0.045 eV 361.3 cm**-1 + 0.97897 [ 38]: 21210 + 0.01128 [ 2]: 01212 + 0.00679 [ 44]: 22200 + + +----------------------------- +SA-CASSCF TRANSITION ENERGIES +------------------------------ + +LOWEST ROOT (ROOT 0 ,MULT 3) = -75.921620271 Eh -2065.932 eV + +STATE ROOT MULT DE/a.u. DE/eV DE/cm**-1 + 1: 0 1 0.000124 0.003 27.3 + 2: 1 1 0.001770 0.048 388.5 + + +-------------- +DENSITY MATRIX +-------------- + + 0 1 2 3 4 + 0 1.975782 -0.000000 0.000000 0.000000 0.000000 + 1 -0.000000 1.750757 -0.000000 -0.000000 0.000000 + 2 0.000000 -0.000000 1.249901 0.000000 0.000000 + 3 0.000000 -0.000000 0.000000 0.998977 -0.000000 + 4 0.000000 0.000000 0.000000 -0.000000 0.024584 +Trace of the electron density: 6.000000 +Extracting Spin-Density from 2-RDM (MULT=3) ... done +Extracting Spin-Density from 2-RDM (MULT=1) ... done + +------------------- +SPIN-DENSITY MATRIX +------------------- + + 0 1 2 3 4 + 0 0.000481 0.000005 -0.000000 -0.000209 -0.017429 + 1 0.000005 0.000223 0.000000 -0.010465 0.000017 + 2 -0.000000 0.000000 0.498995 -0.000000 0.000000 + 3 -0.000209 -0.010465 -0.000000 0.499775 -0.000121 + 4 -0.017429 0.000017 0.000000 -0.000121 0.000526 +Trace of the spin density: 1.000000 + +----------------- +ENERGY COMPONENTS +----------------- + +One electron energy : -115.929182435 Eh -3154.5934 eV +Two electron energy : 34.224368252 Eh 931.2924 eV +Nuclear repulsion energy : 5.783667539 Eh 157.3816 eV + ---------------- + -75.921146644 + +Kinetic energy : 75.855033005 Eh 2064.1204 eV +Potential energy : -151.776179649 Eh -4130.0398 eV +Virial ratio : -2.000871579 + ---------------- + -75.921146644 + +Core energy : -64.656860286 Eh -1759.4026 eV + + +---------------------------- +LOEWDIN REDUCED ACTIVE MOs +---------------------------- + + 0 1 2 3 4 5 + -20.63084 -1.16649 -0.79550 -0.46799 -0.32390 -0.17474 + 2.00000 2.00000 1.97578 1.75076 1.24990 0.99898 + -------- -------- -------- -------- -------- -------- + 0 O s 99.5 76.3 2.6 0.0 0.0 0.1 + 0 O pz 0.0 0.0 0.0 0.0 93.9 0.0 + 0 O px 0.0 7.5 51.5 17.9 0.0 0.2 + 0 O py 0.0 1.8 12.1 75.3 0.0 1.2 + 1 H s 0.1 4.6 29.7 0.0 0.0 0.2 + 1 H pz 0.0 0.0 0.0 0.0 6.0 0.0 + 1 H px 0.3 7.7 2.1 1.3 0.0 0.0 + 1 H py 0.1 1.8 0.5 5.3 0.0 0.0 + 2 H s 0.0 0.1 0.0 0.2 0.0 98.2 + + 6 7 8 9 10 11 + 0.68284 0.05362 0.09075 0.19321 0.19338 0.23881 + 0.02458 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 O s 7.1 0.4 0.0 0.0 0.5 0.7 + 0 O pz 0.0 0.0 0.0 90.4 0.0 0.0 + 0 O px 32.2 0.2 0.2 0.0 69.4 12.6 + 0 O py 7.7 0.7 0.1 0.0 18.3 60.0 + 1 H s 34.9 94.8 2.0 0.0 0.8 1.5 + 1 H px 8.2 0.8 0.1 0.0 0.8 0.5 + 1 H py 2.0 0.1 0.1 0.0 1.3 5.2 + 2 H s 0.0 2.5 95.4 0.0 0.0 0.9 + 2 H pz 0.0 0.0 0.0 6.3 0.0 0.0 + 2 H px 0.0 0.1 0.3 0.0 6.2 0.2 + 2 H py 0.0 0.2 1.7 0.0 1.8 16.8 + + +------------------------------------------------------------- + Forming the transition density ... done in 0.0 sec +------------------------------------------------------------- +Memory for address arrays ... done +Make address arrays ... done +Memory for buffers ... done +Setting up spin-function prototypes ... (MAXOPEN=4) 2 4 6 done +Trivial cases - DOMO's ... done ( 0.0 MB) +Number of open shells ... 2 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Number of open shells ... 4 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Coupling container construction done +Memory for address arrays ... done +Make address arrays ... done +Memory for buffers ... done +Setting up spin-function prototypes ... (MAXOPEN=4) 0 2 4 6 done +Trivial cases - DOMO's ... done ( 0.0 MB) +Number of open shells ... 0 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Number of open shells ... 2 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Number of open shells ... 4 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Coupling container construction done + +-------------- +CASSCF TIMINGS +-------------- + +Total time ... 5.9 sec +Sum of individual times ... 5.6 sec ( 93.5%) + +Calculation of AO operators + F(Core) operator ... 0.1 sec ( 1.0%) + G(Act) operator ... 0.1 sec ( 1.5%) +Calculation of MO transformed quantities + J(MO) operators ... 2.4 sec ( 41.0%) + AO->MO one electron integrals ... 0.0 sec ( 0.0%) +Configuration interaction steps + CI-setup phase ... 0.2 sec ( 2.9%) + CI-solution phase ... 2.7 sec ( 44.9%) + Generation of densities ... 0.0 sec ( 0.8%) +Orbital improvement steps + Orbital gradient ... 0.0 sec ( 0.1%) + O(1) converger ... 0.1 sec ( 1.1%) +CPCM steps + Total CPCM time ... 0.0 sec ( 0.1%) +Properties ... 0.0 sec ( 0.1%) + SOC integral calculation ... 0.0 sec ( 0.0%) + SSC RMEs (incl. integrals) ... 0.0 sec ( 0.0%) + SOC RMEs ... 0.0 sec ( 0.0%) + +Maximum memory used throughout the entire CASSCF-calculation: 30.8 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +------------------------------------------------------------------------------ + ORCA PROPERTY INTEGRAL CALCULATIONS +------------------------------------------------------------------------------ + +GBWName ... ho-h_cas_aDZ_scanSA.gbw +Number of atoms ... 3 +Number of basis functions ... 47 +Max core memory ... 2000 MB + +Dipole integrals ... YES +Quadrupole integrals ... NO +Linear momentum integrals ... NO +Angular momentum integrals ... YES +Higher moments length integrals ... NO +Higher moments velocity integrals ... NO +Kinetic energy integrals ... NO +GIAO right hand sides ... NO +GIAO dipole derivative integrals ... NO +SOC integrals ... NO +EPR diamagnetic integrals (GIAO) ... NO +EPR gauge integrals ... NO +Field gradient integrals ... NO ( 0 nuclei) +Spin-dipole/Fermi contact integrals ... NO ( 0 nuclei) +Contact density integrals ... NO ( 0 nuclei) +Nucleus-orbit integrals ... NO ( 0 nuclei) +Geometric perturbations ... NO ( 3 nuclei) + +Choice of electric origin ... Center of mass +Position of electric origin ... ( 0.2836, -2.2671, -0.0080) +Choice of magnetic origin ... GIAO +Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) + +Calculating integrals ... Electric Dipole (Length) done ( 0.0 sec) +Calculating integrals ... Angular Momentum (ElOri) done ( 0.0 sec) + +Property integrals calculated in 0.0 sec + +Maximum memory used throughout the entire PROPINT-calculation: 3.7 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + ORCA-CASSCF +------------------------------------------------------------------------------- + +Setting up the integral package ... done + + +========================================== +CASSCF UV, CD spectra and dipole moments +========================================== +Calculating Transition_Moments ... + +-------------- +CASSCF TIMINGS +-------------- + +Total time ... 0.1 sec +Sum of individual times ... 0.1 sec ( 94.3%) + +Calculation of AO operators +Calculation of MO transformed quantities +Configuration interaction steps + CI-setup phase ... 0.1 sec ( 94.3%) +Orbital improvement steps + +Maximum memory used throughout the entire CASSCF-calculation: 24.9 MB + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -75.921146643942 +------------------------- -------------------- + + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) +Two-electron gradient (SHARK) ... done ( 0.0 sec) + +WARNING: THERE ARE 3 CONSTRAINED CARTESIAN COORDINATES + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 O : -0.002431712 0.001460526 -0.000000001 + 2 H : 0.002333215 -0.001180930 0.000000001 + 3 H : 0.000098497 -0.000279597 0.000000000 + +Difference to translation invariance: + : -0.0000000000 0.0000000000 0.0000000000 + +Difference to rotation invariance: + : 0.0000000015 -0.0000000009 -0.0000002027 + +Norm of the Cartesian gradient ... 0.0038694607 +RMS gradient ... 0.0012898202 +MAX gradient ... 0.0024317123 + +------- +TIMINGS +------- + +Total SCF gradient time .... 0.023 sec + +Densities .... 0.002 sec ( 6.9%) +One electron gradient .... 0.004 sec ( 18.0%) +Two electron gradient .... 0.016 sec ( 70.3%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 11.5 MB +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (2022 redundants) done +Validating the new internal coordinates .... (2022 redundants) done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 3 +Number of internal coordinates .... 6 +Current Energy .... -75.921146644 Eh +Current gradient norm .... 0.003869461 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.300 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.999953677 +Lowest eigenvalues of augmented Hessian: + -0.000018674 0.063707485 0.275920618 998.940811708 1000.000000000 +Length of the computed step .... 0.009625617 +The final length of the internal step .... 0.009625617 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0039296415 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0018971615 RMS(Int)= 0.0039296063 +Imposing constraints: + Iter 0: RMS(Cart)= 0.0000025437 RMS(Int)= 0.0000047170 +CONVERGED +done +Storing new coordinates .... done +The predicted energy change is .... -0.000009338 +Previously predicted energy change .... -0.003191345 +Actually observed energy change .... -0.003527238 +Ratio of predicted to observed change .... 1.105251138 +New trust radius .... 0.450000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0035272380 0.0000050000 NO + RMS gradient 0.0008863627 0.0001000000 NO + MAX gradient 0.0018181466 0.0003000000 NO + RMS step 0.0039296415 0.0020000000 NO + MAX step 0.0071160157 0.0040000000 NO + ........................................................ + Max(Bonds) 0.0038 Max(Angles) 0.05 + Max(Dihed) 0.00 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(H 1,O 0) 0.9809 0.002122 -0.0038 0.9772 + 2. B(H 2,O 0) 3.1733 -0.000859 -0.0000 3.1733 C + 3. B(H 2,H 1) 3.9541 0.000574 -0.0034 3.9507 + 4. A(H 1,O 0,H 2) 137.67 -0.000363 -0.02 137.65 + 5. A(O 0,H 1,H 2) 32.71 0.000115 0.05 32.76 + 6. A(O 0,H 2,H 1) 9.62 0.000248 -0.02 9.59 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 5.570 %) +Internal coordinates : 0.000 s ( 0.392 %) +B/P matrices and projection : 0.000 s ( 2.659 %) +Hessian update/contruction : 0.002 s (59.362 %) +Making the step : 0.000 s ( 1.036 %) +Converting the step to Cartesian: 0.000 s ( 0.756 %) +Storing new data : 0.000 s (11.727 %) +Checking convergence : 0.000 s ( 0.252 %) +Final printing : 0.001 s (18.164 %) +Total time : 0.004 s + +Time for energy+gradient : 14.253 s +Time for complete geometry iter : 15.562 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 3 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + O 0.167572 -1.341270 -0.004254 + H 1.045946 -1.769367 -0.004254 + H -1.004086 1.607842 -0.004254 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 O 8.0000 0 15.999 0.316665 -2.534633 -0.008039 + 1 H 1.0000 0 1.008 1.976551 -3.343620 -0.008039 + 2 H 1.0000 0 1.008 -1.897448 3.038381 -0.008039 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + H 1 0 0 0.977142534558 0.00000000 0.00000000 + H 1 2 0 3.173333310734 137.65096734 0.00000000 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + H 1 0 0 1.846531784120 0.00000000 0.00000000 + H 1 2 0 5.996730888937 137.65096734 0.00000000 + + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021, v3 2022-2024 +------------------------------------------------------------------------------ + + +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 3 +Number of basis functions ... 47 +Number of shells ... 25 +Maximum angular momentum ... 2 +Integral batch strategy ... SHARK/LIBINT Hybrid +RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) +Printlevel ... 1 +Contraction scheme used ... PARTIAL GENERAL contraction +Prescreening option ... SCHWARTZ + Thresh ... 2.500e-11 + Tcut ... 2.500e-12 + Tpresel ... 2.500e-12 +Coulomb Range Separation ... NOT USED +Exchange Range Separation ... NOT USED +Multipole approximations ... NOT USED +Finite Nucleus Model ... NOT USED +CABS basis ... NOT available +Auxiliary Coulomb fitting basis ... NOT available +Auxiliary J/K fitting basis ... NOT available +Auxiliary Correlation fitting basis ... NOT available +Auxiliary 'external' fitting basis ... NOT available + +Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 25 +Save PGC pre-screening integrals ... done ( 0.0 sec) Dimension = 25 +Calculate PGC overlap integrals ... done ( 0.0 sec) Dimension = 19 +Calculating pre-screening integrals (ORCA) ... done ( 0.1 sec) Dimension = 19 +Check shell pair data ... done ( 0.0 sec) +Shell pair information +Shell pair cut-off parameter TPreSel ... 2.5e-12 +Total number of shell pairs ... 325 +Shell pairs after pre-screening ... 323 +Total number of primitive shell pairs ... 505 +Primitive shell pairs kept ... 469 + la=0 lb=0: 136 shell pairs + la=1 lb=0: 110 shell pairs + la=1 lb=1: 28 shell pairs + la=2 lb=0: 32 shell pairs + la=2 lb=1: 14 shell pairs + la=2 lb=2: 3 shell pairs + +Calculating one electron integrals ... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 5.800451173941 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 3.212e-03 +Time for diagonalization ... 0.000 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.001 sec +Total time needed ... 0.004 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit +Diffuse basis detected: some atoms will have their outermost + angular grid increased by 1. + +Total number of grid points ... 13620 +Total number of batches ... 215 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4540 + +--------------------- +SHARK GRID GENERATION +--------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit +Diffuse basis detected: some atoms will have their outermost + angular grid increased by 1. +Steep s-basis detected: some atoms will have their radial + grid points doubled. + +Total number of grid points ... 20186 +Total number of batches ... 317 +Average number of points per batch ... 63 +Average number of grid points per atom ... 6729 +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 0.3 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 11.4 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +Occupation numbers will be reassigned to an Aufbau configuration + **** ENERGY FILE WAS UPDATED (ho-h_cas_aDZ_scanSA.en.tmp) **** +Finished Guess after 0.3 sec +Maximum memory used throughout the entire GUESS-calculation: 3.6 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + ORCA-CASSCF +------------------------------------------------------------------------------- + +Setting up the integral package ... Building the CAS space ... done (35 configurations for Mult=3) +Building the CAS space ... done (45 configurations for Mult=1) + +SYSTEM-SPECIFIC SETTINGS: +Number of active electrons ... 6 +Number of active orbitals ... 5 +Total number of electrons ... 10 +Total number of orbitals ... 41 + +Determined orbital ranges: + Internal 0 - 1 ( 2 orbitals) + Active 2 - 6 ( 5 orbitals) + External 7 - 40 ( 34 orbitals) +Number of rotation parameters ... 248 + +CI-STEP: +CI strategy ... General CI +Number of multiplicity blocks ... 2 +BLOCK 0 WEIGHT= 0.5000 + Multiplicity ... 3 + #(Configurations) ... 35 + #(CSFs) ... 45 + #(Roots) ... 1 + ROOT=0 WEIGHT= 0.500000 + +BLOCK 1 WEIGHT= 0.5000 + Multiplicity ... 1 + #(Configurations) ... 45 + #(CSFs) ... 50 + #(Roots) ... 2 + ROOT=0 WEIGHT= 0.250000 + ROOT=1 WEIGHT= 0.250000 + + PrintLevel ... 1 + N(GuessMat) ... 2048 + MaxDim(CI) ... 10 + MaxIter(CI) ... 64 + Energy Tolerance CI ... 2.50e-09 + Residual Tolerance CI ... 2.50e-09 + Shift(CI) ... 1.00e-04 + +INTEGRAL-TRANSFORMATION-STEP: + Algorithm ... EXACT + +ORBITAL-IMPROVEMENT-STEP: + Algorithm ... SuperCI(PT) + Default Parametrization ... CAYLEY + Act-Act rotations ... depends on algorithm used + + Note: SuperCI(PT) will ignore FreezeIE, FreezeAct and FreezeGrad. In general Default settings are encouraged. + In conjunction with ShiftUp, ShiftDn or GradScaling the performance of SuperCI(PT) is less optimal. + + MaxRot ... 2.00e-01 + Max. no of vectors (DIIS) ... 15 + DThresh (cut-off) metric ... 1.00e-06 + Switch step at gradient ... 3.00e-02 + Switch step at iteration ... 50 + Switch step to ... SuperCI(PT) + +SCF-SETTINGS: + Incremental ... on + RIJCOSX approximation ... off + RI-JK approximation ... off + AO integral handling ... DIRECT + Integral Neglect Thresh ... 2.50e-11 + Primitive cutoff TCut ... 2.50e-12 + Energy convergence tolerance ... 2.50e-08 + Orbital gradient convergence ... 2.50e-04 + Max. number of iterations ... 75 + + +FINAL ORBITALS: + Active Orbitals ... natural + Internal Orbitals ... canonical + External Orbitals ... canonical + +------------------ +CAS-SCF ITERATIONS +------------------ + + +MACRO-ITERATION 1: + --- Inactive Energy E0 = -64.64694427 Eh +CI-ITERATION 0: + -75.921577275 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.921453234 0.000000000000 ( 0.00) + -75.919817902 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + + <<<<<<<<<<<<<<<<<>>>>>>>>>>>>>>>>> + +BLOCK 0 MULT= 3 NROOTS= 1 +ROOT 0: E= -75.9215772749 Eh + 0.98671 [ 34]: 22110 + 0.01119 [ 3]: 02112 + +BLOCK 1 MULT= 1 NROOTS= 2 +ROOT 0: E= -75.9214532343 Eh + 0.98655 [ 43]: 22110 + 0.01119 [ 5]: 02112 +ROOT 1: E= -75.9198179015 Eh 0.044 eV 358.9 cm**-1 + 0.97915 [ 38]: 21210 + 0.01112 [ 2]: 01212 + 0.00679 [ 44]: 22200 + + <<<<<<<<<<<<<<<<<>>>>>>>>>>>>>>>>> + + E(CAS)= -75.921106421 Eh DE= 0.000000e+00 + --- Energy gap subspaces: Ext-Act = -0.634 Act-Int = 0.369 + N(occ)= 1.97614 1.75076 1.24990 0.99898 0.02422 + ||g|| = 5.925360e-02 Max(G)= -5.609457e-02 Rot=6,0 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.003682824 Max(X)(2,1) = -0.002533878 + --- SFit(Active Orbitals) + +MACRO-ITERATION 2: + --- Inactive Energy E0 = -64.64957802 Eh +CI-ITERATION 0: + -75.921625141 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.921500883 0.000000000000 ( 0.00) + -75.919850250 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.921150354 Eh DE= -4.393225e-05 + --- Energy gap subspaces: Ext-Act = -0.635 Act-Int = 0.371 + N(occ)= 1.97610 1.75076 1.24990 0.99898 0.02426 + ||g|| = 5.510777e-03 Max(G)= -2.762420e-03 Rot=6,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.001549440 Max(X)(2,1) = 0.001167865 + --- SFit(Active Orbitals) + +MACRO-ITERATION 3: + --- Inactive Energy E0 = -64.64783130 Eh +CI-ITERATION 0: + -75.921625935 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.921501657 0.000000000000 ( 0.00) + -75.919855672 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.921152300 Eh DE= -1.945865e-06 + --- Energy gap subspaces: Ext-Act = -0.635 Act-Int = 0.370 + N(occ)= 1.97611 1.75076 1.24990 0.99898 0.02425 + ||g|| = 2.955172e-03 Max(G)= -1.986240e-03 Rot=6,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.000751614 Max(X)(2,1) = 0.000595547 + --- SFit(Active Orbitals) + +MACRO-ITERATION 4: + --- Inactive Energy E0 = -64.64678936 Eh +CI-ITERATION 0: + -75.921626521 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.921502225 0.000000000000 ( 0.00) + -75.919857242 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.921153128 Eh DE= -8.280296e-07 + --- Energy gap subspaces: Ext-Act = -0.635 Act-Int = 0.369 + N(occ)= 1.97612 1.75076 1.24990 0.99898 0.02424 + ||g|| = 1.593742e-03 Max(G)= -1.054121e-03 Rot=6,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.000655743 Max(X)(2,1) = 0.000557954 + --- SFit(Active Orbitals) + +MACRO-ITERATION 5: + --- Inactive Energy E0 = -64.64460451 Eh +CI-ITERATION 0: + -75.921626896 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.921502585 0.000000000000 ( 0.00) + -75.919858047 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.921153606 Eh DE= -4.786019e-07 + --- Energy gap subspaces: Ext-Act = -0.636 Act-Int = 0.367 + N(occ)= 1.97615 1.75076 1.24990 0.99898 0.02421 + ||g|| = 4.385978e-04 Max(G)= -2.437613e-04 Rot=6,0 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.000316560 Max(X)(2,1) = 0.000280480 + --- SFit(Active Orbitals) + +MACRO-ITERATION 6: + --- Inactive Energy E0 = -64.64349600 Eh +CI-ITERATION 0: + -75.921626891 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.921502581 0.000000000000 ( 0.00) + -75.919858191 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.921153638 Eh DE= -3.217340e-08 + --- Energy gap subspaces: Ext-Act = -0.636 Act-Int = 0.367 + N(occ)= 1.97617 1.75076 1.24990 0.99898 0.02419 + ||g|| = 1.358009e-04 Max(G)= 5.650163e-05 Rot=34,2 + ---- THE CAS-SCF GRADIENT HAS CONVERGED ---- + --- FINALIZING ORBITALS --- + ---- DOING ONE FINAL ITERATION FOR PRINTING ---- + --- Canonicalize Internal Space + --- Canonicalize External Space + +MACRO-ITERATION 7: + --- Inactive Energy E0 = -64.64349600 Eh + --- All densities will be recomputed +CI-ITERATION 0: + -75.921626891 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.921502580 0.000000000000 ( 0.00) + -75.919858191 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.921153638 Eh DE= 6.366463e-11 + --- Energy gap subspaces: Ext-Act = -0.636 Act-Int = 0.367 + N(occ)= 1.97617 1.75076 1.24990 0.99898 0.02419 + ||g|| = 1.358009e-04 Max(G)= 5.664591e-05 Rot=34,2 +-------------- +CASSCF RESULTS +-------------- + +Final CASSCF energy : -75.921153638 Eh -2065.9196 eV + + +--------------------------------------------- +CAS-SCF STATES FOR BLOCK 0 MULT= 3 NROOTS= 1 +--------------------------------------------- + +ROOT 0: E= -75.9216268908 Eh + 0.98672 [ 34]: 22110 + 0.01117 [ 3]: 02112 + + +--------------------------------------------- +CAS-SCF STATES FOR BLOCK 1 MULT= 1 NROOTS= 2 +--------------------------------------------- + +ROOT 0: E= -75.9215025805 Eh + 0.98656 [ 43]: 22110 + 0.01117 [ 5]: 02112 +ROOT 1: E= -75.9198581909 Eh 0.045 eV 360.9 cm**-1 + 0.97917 [ 38]: 21210 + 0.01110 [ 2]: 01212 + 0.00679 [ 44]: 22200 + + +----------------------------- +SA-CASSCF TRANSITION ENERGIES +------------------------------ + +LOWEST ROOT (ROOT 0 ,MULT 3) = -75.921626891 Eh -2065.932 eV + +STATE ROOT MULT DE/a.u. DE/eV DE/cm**-1 + 1: 0 1 0.000124 0.003 27.3 + 2: 1 1 0.001769 0.048 388.2 + + +-------------- +DENSITY MATRIX +-------------- + + 0 1 2 3 4 + 0 1.976169 -0.000000 0.000000 -0.000000 -0.000000 + 1 -0.000000 1.750759 0.000000 0.000000 -0.000000 + 2 0.000000 0.000000 1.249902 0.000000 -0.000000 + 3 -0.000000 0.000000 0.000000 0.998977 0.000000 + 4 -0.000000 -0.000000 -0.000000 0.000000 0.024193 +Trace of the electron density: 6.000000 +Extracting Spin-Density from 2-RDM (MULT=3) ... done +Extracting Spin-Density from 2-RDM (MULT=1) ... done + +------------------- +SPIN-DENSITY MATRIX +------------------- + + 0 1 2 3 4 + 0 0.000472 0.000005 -0.000000 -0.000205 0.017270 + 1 0.000005 0.000223 0.000000 -0.010466 -0.000017 + 2 -0.000000 0.000000 0.499012 -0.000000 -0.000000 + 3 -0.000205 -0.010466 -0.000000 0.499775 0.000117 + 4 0.017270 -0.000017 -0.000000 0.000117 0.000517 +Trace of the spin density: 1.000000 + +----------------- +ENERGY COMPONENTS +----------------- + +One electron energy : -115.959046352 Eh -3155.4061 eV +Two electron energy : 34.237441540 Eh 931.6481 eV +Nuclear repulsion energy : 5.800451174 Eh 157.8383 eV + ---------------- + -75.921153638 + +Kinetic energy : 75.861136667 Eh 2064.2865 eV +Potential energy : -151.782290305 Eh -4130.2061 eV +Virial ratio : -2.000791143 + ---------------- + -75.921153638 + +Core energy : -64.643496004 Eh -1759.0390 eV + + +---------------------------- +LOEWDIN REDUCED ACTIVE MOs +---------------------------- + + 0 1 2 3 4 5 + -20.63055 -1.16543 -0.79888 -0.46811 -0.32403 -0.17474 + 2.00000 2.00000 1.97617 1.75076 1.24990 0.99898 + -------- -------- -------- -------- -------- -------- + 0 O s 99.5 76.1 2.7 0.0 0.0 0.1 + 0 O pz 0.0 0.0 0.0 0.0 93.9 0.0 + 0 O px 0.0 7.7 51.5 17.8 0.0 0.2 + 0 O py 0.0 1.8 12.1 75.3 0.0 1.2 + 1 H s 0.1 4.7 29.8 0.0 0.0 0.2 + 1 H pz 0.0 0.0 0.0 0.0 6.1 0.0 + 1 H px 0.3 7.8 2.1 1.3 0.0 0.0 + 1 H py 0.1 1.8 0.5 5.4 0.0 0.0 + 2 H s 0.0 0.1 0.0 0.2 0.0 98.2 + + 6 7 8 9 10 11 + 0.68995 0.05356 0.09076 0.19313 0.19331 0.23876 + 0.02419 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 O s 7.2 0.4 0.0 0.0 0.5 0.7 + 0 O pz 0.0 0.0 0.0 90.4 0.0 0.0 + 0 O px 32.2 0.2 0.2 0.0 69.4 12.6 + 0 O py 7.6 0.7 0.1 0.0 18.3 60.1 + 1 H s 34.8 94.8 2.0 0.0 0.7 1.5 + 1 H px 8.3 0.8 0.1 0.0 0.8 0.5 + 1 H py 2.0 0.1 0.1 0.0 1.3 5.2 + 2 H s 0.0 2.5 95.4 0.0 0.0 0.9 + 2 H pz 0.0 0.0 0.0 6.3 0.0 0.0 + 2 H px 0.0 0.1 0.3 0.0 6.2 0.2 + 2 H py 0.0 0.2 1.7 0.0 1.8 16.7 + + +------------------------------------------------------------- + Forming the transition density ... done in 0.0 sec +------------------------------------------------------------- +Memory for address arrays ... done +Make address arrays ... done +Memory for buffers ... done +Setting up spin-function prototypes ... (MAXOPEN=4) 2 4 6 done +Trivial cases - DOMO's ... done ( 0.0 MB) +Number of open shells ... 2 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Number of open shells ... 4 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Coupling container construction done +Memory for address arrays ... done +Make address arrays ... done +Memory for buffers ... done +Setting up spin-function prototypes ... (MAXOPEN=4) 0 2 4 6 done +Trivial cases - DOMO's ... done ( 0.0 MB) +Number of open shells ... 0 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Number of open shells ... 2 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Number of open shells ... 4 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Coupling container construction done + +-------------- +CASSCF TIMINGS +-------------- + +Total time ... 4.8 sec +Sum of individual times ... 4.4 sec ( 92.6%) + +Calculation of AO operators + F(Core) operator ... 0.0 sec ( 1.0%) + G(Act) operator ... 0.1 sec ( 2.4%) +Calculation of MO transformed quantities + J(MO) operators ... 2.1 sec ( 44.1%) + AO->MO one electron integrals ... 0.0 sec ( 0.0%) +Configuration interaction steps + CI-setup phase ... 0.2 sec ( 4.1%) + CI-solution phase ... 1.9 sec ( 39.4%) + Generation of densities ... 0.0 sec ( 0.2%) +Orbital improvement steps + Orbital gradient ... 0.0 sec ( 0.1%) + O(1) converger ... 0.0 sec ( 1.0%) +CPCM steps + Total CPCM time ... 0.0 sec ( 0.1%) +Properties ... 0.0 sec ( 0.1%) + SOC integral calculation ... 0.0 sec ( 0.0%) + SSC RMEs (incl. integrals) ... 0.0 sec ( 0.0%) + SOC RMEs ... 0.0 sec ( 0.0%) + +Maximum memory used throughout the entire CASSCF-calculation: 30.8 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +------------------------------------------------------------------------------ + ORCA PROPERTY INTEGRAL CALCULATIONS +------------------------------------------------------------------------------ + +GBWName ... ho-h_cas_aDZ_scanSA.gbw +Number of atoms ... 3 +Number of basis functions ... 47 +Max core memory ... 2000 MB + +Dipole integrals ... YES +Quadrupole integrals ... NO +Linear momentum integrals ... NO +Angular momentum integrals ... YES +Higher moments length integrals ... NO +Higher moments velocity integrals ... NO +Kinetic energy integrals ... NO +GIAO right hand sides ... NO +GIAO dipole derivative integrals ... NO +SOC integrals ... NO +EPR diamagnetic integrals (GIAO) ... NO +EPR gauge integrals ... NO +Field gradient integrals ... NO ( 0 nuclei) +Spin-dipole/Fermi contact integrals ... NO ( 0 nuclei) +Contact density integrals ... NO ( 0 nuclei) +Nucleus-orbit integrals ... NO ( 0 nuclei) +Geometric perturbations ... NO ( 3 nuclei) + +Choice of electric origin ... Center of mass +Position of electric origin ... ( 0.2857, -2.2681, -0.0080) +Choice of magnetic origin ... GIAO +Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) + +Calculating integrals ... Electric Dipole (Length) done ( 0.0 sec) +Calculating integrals ... Angular Momentum (ElOri) done ( 0.0 sec) + +Property integrals calculated in 0.0 sec + +Maximum memory used throughout the entire PROPINT-calculation: 3.7 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + ORCA-CASSCF +------------------------------------------------------------------------------- + +Setting up the integral package ... done + + +========================================== +CASSCF UV, CD spectra and dipole moments +========================================== +Calculating Transition_Moments ... + +-------------- +CASSCF TIMINGS +-------------- + +Total time ... 0.1 sec +Sum of individual times ... 0.1 sec ( 93.8%) + +Calculation of AO operators +Calculation of MO transformed quantities +Configuration interaction steps + CI-setup phase ... 0.1 sec ( 93.8%) +Orbital improvement steps + +Maximum memory used throughout the entire CASSCF-calculation: 24.9 MB + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -75.921153638260 +------------------------- -------------------- + + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) +Two-electron gradient (SHARK) ... done ( 0.0 sec) + +WARNING: THERE ARE 3 CONSTRAINED CARTESIAN COORDINATES + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 O : 0.000581712 -0.000010909 -0.000000001 + 2 H : -0.000680565 0.000290724 0.000000001 + 3 H : 0.000098853 -0.000279814 0.000000000 + +Difference to translation invariance: + : -0.0000000000 0.0000000000 0.0000000000 + +Difference to rotation invariance: + : 0.0000000012 -0.0000000008 0.0000006300 + +Norm of the Cartesian gradient ... 0.0009870485 +RMS gradient ... 0.0003290162 +MAX gradient ... 0.0006805650 + +------- +TIMINGS +------- + +Total SCF gradient time .... 0.033 sec + +Densities .... 0.002 sec ( 5.8%) +One electron gradient .... 0.004 sec ( 12.2%) +Two electron gradient .... 0.018 sec ( 53.2%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 11.5 MB +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (2022 redundants) done +Validating the new internal coordinates .... (2022 redundants) done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 3 +Number of internal coordinates .... 6 +Current Energy .... -75.921153638 Eh +Current gradient norm .... 0.000987048 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.450 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.999998185 +Lowest eigenvalues of augmented Hessian: + -0.000001176 0.063748964 0.353170777 932.718202162 999.264558462 +Length of the computed step .... 0.001905249 +The final length of the internal step .... 0.001905249 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0007778145 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0003975920 RMS(Int)= 0.0007777905 +Imposing constraints: + Iter 0: RMS(Cart)= 0.0000012654 RMS(Int)= 0.0000023516 +CONVERGED +done +Storing new coordinates .... done +The predicted energy change is .... -0.000000588 +Previously predicted energy change .... -0.000009338 +Actually observed energy change .... -0.000006994 +Ratio of predicted to observed change .... 0.749042482 +New trust radius .... 0.450000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0000069943 0.0000050000 NO + RMS gradient 0.0002609693 0.0001000000 NO + MAX gradient 0.0005341962 0.0003000000 NO + RMS step 0.0007778145 0.0020000000 YES + MAX step 0.0015725525 0.0040000000 YES + ........................................................ + Max(Bonds) 0.0008 Max(Angles) 0.02 + Max(Dihed) 0.00 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(H 1,O 0) 0.9771 -0.000521 0.0008 0.9780 + 2. B(H 2,O 0) 3.1733 -0.000036 -0.0000 3.1733 C + 3. B(H 2,H 1) 3.9507 -0.000263 0.0005 3.9513 + 4. A(H 1,O 0,H 2) 137.65 0.000211 -0.02 137.63 + 5. A(O 0,H 1,H 2) 32.76 -0.000130 0.01 32.76 + 6. A(O 0,H 2,H 1) 9.59 -0.000081 0.01 9.60 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 4.970 %) +Internal coordinates : 0.000 s ( 0.266 %) +B/P matrices and projection : 0.000 s ( 2.229 %) +Hessian update/contruction : 0.001 s (28.636 %) +Making the step : 0.000 s ( 0.736 %) +Converting the step to Cartesian: 0.000 s ( 0.532 %) +Storing new data : 0.000 s ( 9.450 %) +Checking convergence : 0.000 s ( 0.245 %) +Final printing : 0.003 s (52.874 %) +Total time : 0.005 s + +Time for energy+gradient : 13.109 s +Time for complete geometry iter : 14.409 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 4 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + O 0.167189 -1.341244 -0.004254 + H 1.046382 -1.769550 -0.004254 + H -1.004139 1.607999 -0.004254 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 O 8.0000 0 15.999 0.315942 -2.534585 -0.008039 + 1 H 1.0000 0 1.008 1.977376 -3.343965 -0.008039 + 2 H 1.0000 0 1.008 -1.897548 3.038677 -0.008039 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + H 1 0 0 0.977970350483 0.00000000 0.00000000 + H 1 2 0 3.173333296860 137.63448625 0.00000000 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + H 1 0 0 1.848096129508 0.00000000 0.00000000 + H 1 2 0 5.996730862719 137.63448625 0.00000000 + + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021, v3 2022-2024 +------------------------------------------------------------------------------ + + +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 3 +Number of basis functions ... 47 +Number of shells ... 25 +Maximum angular momentum ... 2 +Integral batch strategy ... SHARK/LIBINT Hybrid +RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) +Printlevel ... 1 +Contraction scheme used ... PARTIAL GENERAL contraction +Prescreening option ... SCHWARTZ + Thresh ... 2.500e-11 + Tcut ... 2.500e-12 + Tpresel ... 2.500e-12 +Coulomb Range Separation ... NOT USED +Exchange Range Separation ... NOT USED +Multipole approximations ... NOT USED +Finite Nucleus Model ... NOT USED +CABS basis ... NOT available +Auxiliary Coulomb fitting basis ... NOT available +Auxiliary J/K fitting basis ... NOT available +Auxiliary Correlation fitting basis ... NOT available +Auxiliary 'external' fitting basis ... NOT available + +Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 25 +Save PGC pre-screening integrals ... done ( 0.0 sec) Dimension = 25 +Calculate PGC overlap integrals ... done ( 0.0 sec) Dimension = 19 +Calculating pre-screening integrals (ORCA) ... done ( 0.1 sec) Dimension = 19 +Check shell pair data ... done ( 0.0 sec) +Shell pair information +Shell pair cut-off parameter TPreSel ... 2.5e-12 +Total number of shell pairs ... 325 +Shell pairs after pre-screening ... 323 +Total number of primitive shell pairs ... 505 +Primitive shell pairs kept ... 469 + la=0 lb=0: 136 shell pairs + la=1 lb=0: 110 shell pairs + la=1 lb=1: 28 shell pairs + la=2 lb=0: 32 shell pairs + la=2 lb=1: 14 shell pairs + la=2 lb=2: 3 shell pairs + +Calculating one electron integrals ... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 5.796765483505 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 3.217e-03 +Time for diagonalization ... 0.001 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.001 sec +Total time needed ... 0.005 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit +Diffuse basis detected: some atoms will have their outermost + angular grid increased by 1. + +Total number of grid points ... 13620 +Total number of batches ... 215 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4540 + +--------------------- +SHARK GRID GENERATION +--------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit +Diffuse basis detected: some atoms will have their outermost + angular grid increased by 1. +Steep s-basis detected: some atoms will have their radial + grid points doubled. + +Total number of grid points ... 20186 +Total number of batches ... 317 +Average number of points per batch ... 63 +Average number of grid points per atom ... 6729 +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 0.3 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 11.4 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +Occupation numbers will be reassigned to an Aufbau configuration + **** ENERGY FILE WAS UPDATED (ho-h_cas_aDZ_scanSA.en.tmp) **** +Finished Guess after 0.3 sec +Maximum memory used throughout the entire GUESS-calculation: 3.6 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + ORCA-CASSCF +------------------------------------------------------------------------------- + +Setting up the integral package ... Building the CAS space ... done (35 configurations for Mult=3) +Building the CAS space ... done (45 configurations for Mult=1) + +SYSTEM-SPECIFIC SETTINGS: +Number of active electrons ... 6 +Number of active orbitals ... 5 +Total number of electrons ... 10 +Total number of orbitals ... 41 + +Determined orbital ranges: + Internal 0 - 1 ( 2 orbitals) + Active 2 - 6 ( 5 orbitals) + External 7 - 40 ( 34 orbitals) +Number of rotation parameters ... 248 + +CI-STEP: +CI strategy ... General CI +Number of multiplicity blocks ... 2 +BLOCK 0 WEIGHT= 0.5000 + Multiplicity ... 3 + #(Configurations) ... 35 + #(CSFs) ... 45 + #(Roots) ... 1 + ROOT=0 WEIGHT= 0.500000 + +BLOCK 1 WEIGHT= 0.5000 + Multiplicity ... 1 + #(Configurations) ... 45 + #(CSFs) ... 50 + #(Roots) ... 2 + ROOT=0 WEIGHT= 0.250000 + ROOT=1 WEIGHT= 0.250000 + + PrintLevel ... 1 + N(GuessMat) ... 2048 + MaxDim(CI) ... 10 + MaxIter(CI) ... 64 + Energy Tolerance CI ... 2.50e-09 + Residual Tolerance CI ... 2.50e-09 + Shift(CI) ... 1.00e-04 + +INTEGRAL-TRANSFORMATION-STEP: + Algorithm ... EXACT + +ORBITAL-IMPROVEMENT-STEP: + Algorithm ... SuperCI(PT) + Default Parametrization ... CAYLEY + Act-Act rotations ... depends on algorithm used + + Note: SuperCI(PT) will ignore FreezeIE, FreezeAct and FreezeGrad. In general Default settings are encouraged. + In conjunction with ShiftUp, ShiftDn or GradScaling the performance of SuperCI(PT) is less optimal. + + MaxRot ... 2.00e-01 + Max. no of vectors (DIIS) ... 15 + DThresh (cut-off) metric ... 1.00e-06 + Switch step at gradient ... 3.00e-02 + Switch step at iteration ... 50 + Switch step to ... SuperCI(PT) + +SCF-SETTINGS: + Incremental ... on + RIJCOSX approximation ... off + RI-JK approximation ... off + AO integral handling ... DIRECT + Integral Neglect Thresh ... 2.50e-11 + Primitive cutoff TCut ... 2.50e-12 + Energy convergence tolerance ... 2.50e-08 + Orbital gradient convergence ... 2.50e-04 + Max. number of iterations ... 75 + + +FINAL ORBITALS: + Active Orbitals ... natural + Internal Orbitals ... canonical + External Orbitals ... canonical + +------------------ +CAS-SCF ITERATIONS +------------------ + + +MACRO-ITERATION 1: + --- Inactive Energy E0 = -64.64566052 Eh +CI-ITERATION 0: + -75.921625783 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.921501404 0.000000000000 ( 0.00) + -75.919854945 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + + <<<<<<<<<<<<<<<<<>>>>>>>>>>>>>>>>> + +BLOCK 0 MULT= 3 NROOTS= 1 +ROOT 0: E= -75.9216257825 Eh + 0.98668 [ 34]: 22110 + 0.01121 [ 3]: 02112 + +BLOCK 1 MULT= 1 NROOTS= 2 +ROOT 0: E= -75.9215014042 Eh + 0.98652 [ 43]: 22110 + 0.01121 [ 5]: 02112 +ROOT 1: E= -75.9198549445 Eh 0.045 eV 361.4 cm**-1 + 0.97913 [ 38]: 21210 + 0.01114 [ 2]: 01212 + 0.00679 [ 44]: 22200 + + <<<<<<<<<<<<<<<<<>>>>>>>>>>>>>>>>> + + E(CAS)= -75.921151978 Eh DE= 0.000000e+00 + --- Energy gap subspaces: Ext-Act = -0.635 Act-Int = 0.367 + N(occ)= 1.97609 1.75076 1.24990 0.99898 0.02427 + ||g|| = 1.298731e-02 Max(G)= -1.231335e-02 Rot=6,0 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.000851160 Max(X)(2,1) = 0.000611601 + --- SFit(Active Orbitals) + +MACRO-ITERATION 2: + --- Inactive Energy E0 = -64.64500637 Eh +CI-ITERATION 0: + -75.921627029 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.921502695 0.000000000000 ( 0.00) + -75.919859471 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.921154056 Eh DE= -2.077346e-06 + --- Energy gap subspaces: Ext-Act = -0.635 Act-Int = 0.367 + N(occ)= 1.97610 1.75076 1.24990 0.99898 0.02426 + ||g|| = 1.178739e-03 Max(G)= -5.768924e-04 Rot=6,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.000328370 Max(X)(2,1) = -0.000218953 + --- SFit(Active Orbitals) + +MACRO-ITERATION 3: + --- Inactive Energy E0 = -64.64536056 Eh +CI-ITERATION 0: + -75.921627390 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.921503059 0.000000000000 ( 0.00) + -75.919858747 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.921154147 Eh DE= -9.092047e-08 + --- Energy gap subspaces: Ext-Act = -0.635 Act-Int = 0.367 + N(occ)= 1.97610 1.75076 1.24990 0.99898 0.02427 + ||g|| = 6.106939e-04 Max(G)= -4.111442e-04 Rot=6,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.000137094 Max(X)(2,1) = -0.000096226 + --- SFit(Active Orbitals) + +MACRO-ITERATION 4: + --- Inactive Energy E0 = -64.64555445 Eh +CI-ITERATION 0: + -75.921627490 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.921503162 0.000000000000 ( 0.00) + -75.919858594 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.921154184 Eh DE= -3.725489e-08 + --- Energy gap subspaces: Ext-Act = -0.635 Act-Int = 0.367 + N(occ)= 1.97609 1.75076 1.24990 0.99898 0.02427 + ||g|| = 3.064360e-04 Max(G)= -2.018081e-04 Rot=6,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.000117785 Max(X)(2,1) = -0.000096887 + --- SFit(Active Orbitals) + +MACRO-ITERATION 5: + --- Inactive Energy E0 = -64.64588999 Eh +CI-ITERATION 0: + -75.921627533 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.921503205 0.000000000000 ( 0.00) + -75.919858533 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.921154201 Eh DE= -1.688325e-08 + --- Energy gap subspaces: Ext-Act = -0.635 Act-Int = 0.367 + N(occ)= 1.97609 1.75076 1.24990 0.99898 0.02427 + ||g|| = 9.728107e-05 Max(G)= -4.609129e-05 Rot=6,0 + ---- THE CAS-SCF ENERGY HAS CONVERGED ---- + ---- THE CAS-SCF GRADIENT HAS CONVERGED ---- + --- FINALIZING ORBITALS --- + ---- DOING ONE FINAL ITERATION FOR PRINTING ---- + --- Canonicalize Internal Space + --- Canonicalize External Space + +MACRO-ITERATION 6: + --- Inactive Energy E0 = -64.64588999 Eh + --- All densities will be recomputed +CI-ITERATION 0: + -75.921627532 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.921503205 0.000000000000 ( 0.01) + -75.919858533 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.921154201 Eh DE= 1.556657e-10 + --- Energy gap subspaces: Ext-Act = -0.635 Act-Int = 0.367 + N(occ)= 1.97609 1.75076 1.24990 0.99898 0.02427 + ||g|| = 9.728107e-05 Max(G)= 4.609152e-05 Rot=6,0 +-------------- +CASSCF RESULTS +-------------- + +Final CASSCF energy : -75.921154201 Eh -2065.9196 eV + + +--------------------------------------------- +CAS-SCF STATES FOR BLOCK 0 MULT= 3 NROOTS= 1 +--------------------------------------------- + +ROOT 0: E= -75.9216275324 Eh + 0.98668 [ 34]: 22110 + 0.01121 [ 3]: 02112 + + +--------------------------------------------- +CAS-SCF STATES FOR BLOCK 1 MULT= 1 NROOTS= 2 +--------------------------------------------- + +ROOT 0: E= -75.9215032048 Eh + 0.98652 [ 43]: 22110 + 0.01121 [ 5]: 02112 +ROOT 1: E= -75.9198585332 Eh 0.045 eV 361.0 cm**-1 + 0.97912 [ 38]: 21210 + 0.01114 [ 2]: 01212 + 0.00679 [ 44]: 22200 + + +----------------------------- +SA-CASSCF TRANSITION ENERGIES +------------------------------ + +LOWEST ROOT (ROOT 0 ,MULT 3) = -75.921627532 Eh -2065.933 eV + +STATE ROOT MULT DE/a.u. DE/eV DE/cm**-1 + 1: 0 1 0.000124 0.003 27.3 + 2: 1 1 0.001769 0.048 388.3 + + +-------------- +DENSITY MATRIX +-------------- + + 0 1 2 3 4 + 0 1.976089 -0.000000 -0.000000 0.000000 0.000000 + 1 -0.000000 1.750760 0.000000 0.000000 -0.000000 + 2 -0.000000 0.000000 1.249902 0.000000 -0.000000 + 3 0.000000 0.000000 0.000000 0.998976 -0.000000 + 4 0.000000 -0.000000 -0.000000 -0.000000 0.024273 +Trace of the electron density: 6.000000 +Extracting Spin-Density from 2-RDM (MULT=3) ... done +Extracting Spin-Density from 2-RDM (MULT=1) ... done + +------------------- +SPIN-DENSITY MATRIX +------------------- + + 0 1 2 3 4 + 0 0.000474 0.000005 0.000000 0.000206 -0.017307 + 1 0.000005 0.000224 -0.000000 0.010471 0.000017 + 2 0.000000 -0.000000 0.499008 -0.000000 -0.000000 + 3 0.000206 0.010471 -0.000000 0.499774 0.000118 + 4 -0.017307 0.000017 -0.000000 0.000118 0.000519 +Trace of the spin density: 1.000000 + +----------------- +ENERGY COMPONENTS +----------------- + +One electron energy : -115.952476223 Eh -3155.2273 eV +Two electron energy : 34.234556539 Eh 931.5696 eV +Nuclear repulsion energy : 5.796765484 Eh 157.7380 eV + ---------------- + -75.921154201 + +Kinetic energy : 75.859717754 Eh 2064.2479 eV +Potential energy : -151.780871954 Eh -4130.1675 eV +Virial ratio : -2.000809869 + ---------------- + -75.921154201 + +Core energy : -64.645889986 Eh -1759.1041 eV + + +---------------------------- +LOEWDIN REDUCED ACTIVE MOs +---------------------------- + + 0 1 2 3 4 5 + -20.63062 -1.16546 -0.79834 -0.46809 -0.32400 -0.17474 + 2.00000 2.00000 1.97609 1.75076 1.24990 0.99898 + -------- -------- -------- -------- -------- -------- + 0 O s 99.5 76.2 2.7 0.0 0.0 0.1 + 0 O pz 0.0 0.0 0.0 0.0 93.9 0.0 + 0 O px 0.0 7.6 51.5 17.8 0.0 0.2 + 0 O py 0.0 1.8 12.1 75.3 0.0 1.2 + 1 H s 0.1 4.6 29.8 0.0 0.0 0.2 + 1 H pz 0.0 0.0 0.0 0.0 6.1 0.0 + 1 H px 0.3 7.8 2.1 1.3 0.0 0.0 + 1 H py 0.1 1.8 0.5 5.3 0.0 0.0 + 2 H s 0.0 0.1 0.0 0.2 0.0 98.2 + + 6 7 8 9 10 11 + 0.68847 0.05358 0.09076 0.19315 0.19332 0.23877 + 0.02427 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 O s 7.2 0.4 0.0 0.0 0.5 0.7 + 0 O pz 0.0 0.0 0.0 90.4 0.0 0.0 + 0 O px 32.2 0.2 0.2 0.0 69.4 12.6 + 0 O py 7.6 0.7 0.1 0.0 18.3 60.1 + 1 H s 34.8 94.8 2.0 0.0 0.7 1.5 + 1 H px 8.3 0.8 0.1 0.0 0.8 0.5 + 1 H py 2.0 0.1 0.1 0.0 1.3 5.2 + 2 H s 0.0 2.5 95.4 0.0 0.0 0.9 + 2 H pz 0.0 0.0 0.0 6.3 0.0 0.0 + 2 H px 0.0 0.1 0.3 0.0 6.2 0.2 + 2 H py 0.0 0.2 1.7 0.0 1.8 16.7 + + +------------------------------------------------------------- + Forming the transition density ... done in 0.0 sec +------------------------------------------------------------- +Memory for address arrays ... done +Make address arrays ... done +Memory for buffers ... done +Setting up spin-function prototypes ... (MAXOPEN=4) 2 4 6 done +Trivial cases - DOMO's ... done ( 0.0 MB) +Number of open shells ... 2 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Number of open shells ... 4 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Coupling container construction done +Memory for address arrays ... done +Make address arrays ... done +Memory for buffers ... done +Setting up spin-function prototypes ... (MAXOPEN=4) 0 2 4 6 done +Trivial cases - DOMO's ... done ( 0.0 MB) +Number of open shells ... 0 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Number of open shells ... 2 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Number of open shells ... 4 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Coupling container construction done + +-------------- +CASSCF TIMINGS +-------------- + +Total time ... 4.2 sec +Sum of individual times ... 3.8 sec ( 91.0%) + +Calculation of AO operators + F(Core) operator ... 0.0 sec ( 1.0%) + G(Act) operator ... 0.1 sec ( 1.2%) +Calculation of MO transformed quantities + J(MO) operators ... 1.4 sec ( 33.8%) + AO->MO one electron integrals ... 0.0 sec ( 0.0%) +Configuration interaction steps + CI-setup phase ... 0.2 sec ( 4.7%) + CI-solution phase ... 2.1 sec ( 49.2%) + Generation of densities ... 0.0 sec ( 0.2%) +Orbital improvement steps + Orbital gradient ... 0.0 sec ( 0.1%) + O(1) converger ... 0.0 sec ( 0.4%) +CPCM steps + Total CPCM time ... 0.0 sec ( 0.1%) +Properties ... 0.0 sec ( 0.1%) + SOC integral calculation ... 0.0 sec ( 0.0%) + SSC RMEs (incl. integrals) ... 0.0 sec ( 0.0%) + SOC RMEs ... 0.0 sec ( 0.0%) + +Maximum memory used throughout the entire CASSCF-calculation: 30.8 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +------------------------------------------------------------------------------ + ORCA PROPERTY INTEGRAL CALCULATIONS +------------------------------------------------------------------------------ + +GBWName ... ho-h_cas_aDZ_scanSA.gbw +Number of atoms ... 3 +Number of basis functions ... 47 +Max core memory ... 2000 MB + +Dipole integrals ... YES +Quadrupole integrals ... NO +Linear momentum integrals ... NO +Angular momentum integrals ... YES +Higher moments length integrals ... NO +Higher moments velocity integrals ... NO +Kinetic energy integrals ... NO +GIAO right hand sides ... NO +GIAO dipole derivative integrals ... NO +SOC integrals ... NO +EPR diamagnetic integrals (GIAO) ... NO +EPR gauge integrals ... NO +Field gradient integrals ... NO ( 0 nuclei) +Spin-dipole/Fermi contact integrals ... NO ( 0 nuclei) +Contact density integrals ... NO ( 0 nuclei) +Nucleus-orbit integrals ... NO ( 0 nuclei) +Geometric perturbations ... NO ( 3 nuclei) + +Choice of electric origin ... Center of mass +Position of electric origin ... ( 0.2851, -2.2680, -0.0080) +Choice of magnetic origin ... GIAO +Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) + +Calculating integrals ... Electric Dipole (Length) done ( 0.0 sec) +Calculating integrals ... Angular Momentum (ElOri) done ( 0.0 sec) + +Property integrals calculated in 0.0 sec + +Maximum memory used throughout the entire PROPINT-calculation: 3.7 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + ORCA-CASSCF +------------------------------------------------------------------------------- + +Setting up the integral package ... done + + +========================================== +CASSCF UV, CD spectra and dipole moments +========================================== +Calculating Transition_Moments ... + +-------------- +CASSCF TIMINGS +-------------- + +Total time ... 0.1 sec +Sum of individual times ... 0.1 sec ( 95.3%) + +Calculation of AO operators +Calculation of MO transformed quantities +Configuration interaction steps + CI-setup phase ... 0.1 sec ( 95.3%) +Orbital improvement steps + +Maximum memory used throughout the entire CASSCF-calculation: 25.0 MB + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -75.921154200681 +------------------------- -------------------- + + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) +Two-electron gradient (SHARK) ... done ( 0.0 sec) + +WARNING: THERE ARE 3 CONSTRAINED CARTESIAN COORDINATES + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 O : -0.000123641 0.000332888 -0.000000001 + 2 H : 0.000024938 -0.000053206 0.000000001 + 3 H : 0.000098703 -0.000279682 0.000000000 + +Difference to translation invariance: + : -0.0000000000 0.0000000000 0.0000000000 + +Difference to rotation invariance: + : 0.0000000011 -0.0000000007 0.0000007626 + +Norm of the Cartesian gradient ... 0.0004663895 +RMS gradient ... 0.0001554632 +MAX gradient ... 0.0003328885 + +------- +TIMINGS +------- + +Total SCF gradient time .... 0.022 sec + +Densities .... 0.001 sec ( 6.2%) +One electron gradient .... 0.004 sec ( 18.4%) +Two electron gradient .... 0.016 sec ( 70.2%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 11.5 MB +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (2022 redundants) done +Validating the new internal coordinates .... (2022 redundants) done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 3 +Number of internal coordinates .... 6 +Current Energy .... -75.921154201 Eh +Current gradient norm .... 0.000466389 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.450 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.999999791 +Lowest eigenvalues of augmented Hessian: + -0.000000028 0.066204615 0.355142367 752.950167518 998.399268370 +Length of the computed step .... 0.000645961 +The final length of the internal step .... 0.000645961 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0002637126 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0001550859 RMS(Int)= 0.0002636410 +Imposing constraints: + Iter 0: RMS(Cart)= 0.0000012908 RMS(Int)= 0.0000023974 +CONVERGED +done +Storing new coordinates .... done +The predicted energy change is .... -0.000000014 +Previously predicted energy change .... -0.000000588 +Actually observed energy change .... -0.000000562 +Ratio of predicted to observed change .... 0.956617318 +New trust radius .... 0.675000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0000005624 0.0000050000 YES + RMS gradient 0.0000188076 0.0001000000 YES + MAX gradient 0.0000338523 0.0003000000 YES + RMS step 0.0002637126 0.0020000000 YES + MAX step 0.0004368985 0.0040000000 YES + ........................................................ + Max(Bonds) 0.0002 Max(Angles) 0.02 + Max(Dihed) 0.00 Max(Improp) 0.00 + --------------------------------------------------------------------- + + ***********************HURRAY******************** + *** THE OPTIMIZATION HAS CONVERGED *** + ************************************************* + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + + --- Optimized Parameters --- + (Angstroem and degrees) + + Definition OldVal dE/dq Step FinalVal + ---------------------------------------------------------------------------- + 1. B(H 1,O 0) 0.9780 0.000097 -0.0000 0.9779 + 2. B(H 2,O 0) 3.1733 -0.000229 0.0000 3.1733 C + 3. B(H 2,H 1) 3.9513 -0.000067 -0.0002 3.9510 + 4. A(H 1,O 0,H 2) 137.63 0.000077 -0.02 137.61 + 5. A(O 0,H 1,H 2) 32.76 -0.000073 0.02 32.78 + 6. A(O 0,H 2,H 1) 9.60 -0.000004 0.00 9.61 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 7.935 %) +Internal coordinates : 0.000 s ( 0.930 %) +B/P matrices and projection : 0.000 s ( 3.851 %) +Hessian update/contruction : 0.001 s (43.094 %) +Making the step : 0.000 s ( 1.527 %) +Converting the step to Cartesian: 0.000 s ( 0.930 %) +Storing new data : 0.000 s (16.135 %) +Checking convergence : 0.000 s ( 0.266 %) +Final printing : 0.001 s (25.299 %) +Total time : 0.003 s + ******************************************************* + *** FINAL ENERGY EVALUATION AT THE STATIONARY POINT *** + *** (AFTER 4 CYCLES) *** + ******************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + O 0.167100 -1.341363 -0.004254 + H 1.046396 -1.769377 -0.004254 + H -1.004064 1.607945 -0.004254 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 O 8.0000 0 15.999 0.315773 -2.534810 -0.008039 + 1 H 1.0000 0 1.008 1.977403 -3.343638 -0.008039 + 2 H 1.0000 0 1.008 -1.897407 3.038575 -0.008039 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + H 1 0 0 0.977935549789 0.00000000 0.00000000 + H 1 2 0 3.173333296206 137.61326365 0.00000000 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + H 1 0 0 1.848030365727 0.00000000 0.00000000 + H 1 2 0 5.996730861482 137.61326365 0.00000000 + +--------------------- +BASIS SET INFORMATION +--------------------- +There are 2 groups of distinct atoms + + Group 1 Type O : 18s5p2d contracted to 4s3p2d pattern {8811/311/11} + Group 2 Type H : 5s2p contracted to 3s2p pattern {311/11} + +Atom 0O basis set group => 1 +Atom 1H basis set group => 2 +Atom 2H basis set group => 2 + +------------------------- +BASIS SET IN INPUT FORMAT +------------------------- + + # Basis set for element : H + NewGTO H + S 3 + 1 13.0100000000 0.0334987264 + 2 1.9620000000 0.2348008012 + 3 0.4446000000 0.8136829579 + S 1 + 1 0.1220000000 1.0000000000 + S 1 + 1 0.0297400000 1.0000000000 + P 1 + 1 0.7270000000 1.0000000000 + P 1 + 1 0.1410000000 1.0000000000 + end; + + # Basis set for element : O + NewGTO O + S 8 + 1 11720.0000000000 0.0007096459 + 2 1759.0000000000 0.0054672723 + 3 400.8000000000 0.0278231186 + 4 113.7000000000 0.1047477397 + 5 37.0300000000 0.2829208464 + 6 13.2700000000 0.4484952387 + 7 5.0250000000 0.2708168852 + 8 1.0130000000 0.0154502916 + S 8 + 1 11720.0000000000 -0.0003144434 + 2 1759.0000000000 -0.0024821377 + 3 400.8000000000 -0.0123163554 + 4 113.7000000000 -0.0505389173 + 5 37.0300000000 -0.1393849033 + 6 13.2700000000 -0.3250774948 + 7 5.0250000000 -0.2298483076 + 8 1.0130000000 1.0953793468 + S 1 + 1 0.3023000000 1.0000000000 + S 1 + 1 0.0789600000 1.0000000000 + P 3 + 1 17.7000000000 0.0626791663 + 2 3.8540000000 0.3335365659 + 3 1.0460000000 0.7412396416 + P 1 + 1 0.2753000000 1.0000000000 + P 1 + 1 0.0685600000 1.0000000000 + D 1 + 1 1.1850000000 1.0000000000 + D 1 + 1 0.3320000000 1.0000000000 + end; + + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA STARTUP CALCULATIONS +------------------------------------------------------------------------------ +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021, v3 2022-2024 +------------------------------------------------------------------------------ + + +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 3 +Number of basis functions ... 47 +Number of shells ... 25 +Maximum angular momentum ... 2 +Integral batch strategy ... SHARK/LIBINT Hybrid +RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) +Printlevel ... 1 +Contraction scheme used ... PARTIAL GENERAL contraction +Prescreening option ... SCHWARTZ + Thresh ... 2.500e-11 + Tcut ... 2.500e-12 + Tpresel ... 2.500e-12 +Coulomb Range Separation ... NOT USED +Exchange Range Separation ... NOT USED +Multipole approximations ... NOT USED +Finite Nucleus Model ... NOT USED +CABS basis ... NOT available +Auxiliary Coulomb fitting basis ... NOT available +Auxiliary J/K fitting basis ... NOT available +Auxiliary Correlation fitting basis ... NOT available +Auxiliary 'external' fitting basis ... NOT available + +Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 25 +Save PGC pre-screening integrals ... done ( 0.0 sec) Dimension = 25 +Calculate PGC overlap integrals ... done ( 0.0 sec) Dimension = 19 +Calculating pre-screening integrals (ORCA) ... done ( 0.1 sec) Dimension = 19 +Check shell pair data ... done ( 0.0 sec) +Shell pair information +Shell pair cut-off parameter TPreSel ... 2.5e-12 +Total number of shell pairs ... 325 +Shell pairs after pre-screening ... 323 +Total number of primitive shell pairs ... 505 +Primitive shell pairs kept ... 469 + la=0 lb=0: 136 shell pairs + la=1 lb=0: 110 shell pairs + la=1 lb=1: 28 shell pairs + la=2 lb=0: 32 shell pairs + la=2 lb=1: 14 shell pairs + la=2 lb=2: 3 shell pairs + +Calculating one electron integrals ... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 5.796927165609 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 3.217e-03 +Time for diagonalization ... 0.000 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.001 sec +Total time needed ... 0.004 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit +Diffuse basis detected: some atoms will have their outermost + angular grid increased by 1. + +Total number of grid points ... 13620 +Total number of batches ... 215 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4540 + +--------------------- +SHARK GRID GENERATION +--------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit +Diffuse basis detected: some atoms will have their outermost + angular grid increased by 1. +Steep s-basis detected: some atoms will have their radial + grid points doubled. + +Total number of grid points ... 20186 +Total number of batches ... 317 +Average number of points per batch ... 63 +Average number of grid points per atom ... 6729 +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 0.3 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 11.4 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + ORCA GUESS + Start orbitals & Density for SCF / CASSCF +------------------------------------------------------------------------------- + +------------ +SCF SETTINGS +------------ +Hamiltonian: + Ab initio Hamiltonian Method .... Hartree-Fock(GTOs) + + +General Settings: + Integral files IntName .... ho-h_cas_aDZ_scanSA + Hartree-Fock type HFTyp .... CASSCF + Total Charge Charge .... 0 + Multiplicity Mult .... 1 + Number of Electrons NEL .... 10 + Basis Dimension Dim .... 41 + Nuclear Repulsion ENuc .... 5.7969271656 Eh + +--------------------- +INITIAL GUESS: MOREAD +--------------------- +Guess MOs are being read from file: ho-h_cas_aDZ_scanSA.gbw +Input Geometry matches current geometry (good) +Input basis set matches current basis set (good) +Occupation numbers will be reassigned to an Aufbau configuration +MOs were renormalized +Gram-Schmidt orthogonalization of all MOs with pivot on actives + ------------------ + INITIAL GUESS DONE ( 0.0 sec) + ------------------ + **** ENERGY FILE WAS UPDATED (ho-h_cas_aDZ_scanSA.en.tmp) **** +Finished Guess after 0.3 sec +Maximum memory used throughout the entire GUESS-calculation: 3.6 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + ORCA-CASSCF +------------------------------------------------------------------------------- + +Setting up the integral package ... Building the CAS space ... done (35 configurations for Mult=3) +Building the CAS space ... done (45 configurations for Mult=1) + +SYSTEM-SPECIFIC SETTINGS: +Number of active electrons ... 6 +Number of active orbitals ... 5 +Total number of electrons ... 10 +Total number of orbitals ... 41 + +Determined orbital ranges: + Internal 0 - 1 ( 2 orbitals) + Active 2 - 6 ( 5 orbitals) + External 7 - 40 ( 34 orbitals) +Number of rotation parameters ... 248 + +CI-STEP: +CI strategy ... General CI +Number of multiplicity blocks ... 2 +BLOCK 0 WEIGHT= 0.5000 + Multiplicity ... 3 + #(Configurations) ... 35 + #(CSFs) ... 45 + #(Roots) ... 1 + ROOT=0 WEIGHT= 0.500000 + +BLOCK 1 WEIGHT= 0.5000 + Multiplicity ... 1 + #(Configurations) ... 45 + #(CSFs) ... 50 + #(Roots) ... 2 + ROOT=0 WEIGHT= 0.250000 + ROOT=1 WEIGHT= 0.250000 + + PrintLevel ... 1 + N(GuessMat) ... 2048 + MaxDim(CI) ... 10 + MaxIter(CI) ... 64 + Energy Tolerance CI ... 2.50e-09 + Residual Tolerance CI ... 2.50e-09 + Shift(CI) ... 1.00e-04 + +INTEGRAL-TRANSFORMATION-STEP: + Algorithm ... EXACT + +ORBITAL-IMPROVEMENT-STEP: + Algorithm ... SuperCI(PT) + Default Parametrization ... CAYLEY + Act-Act rotations ... depends on algorithm used + + Note: SuperCI(PT) will ignore FreezeIE, FreezeAct and FreezeGrad. In general Default settings are encouraged. + In conjunction with ShiftUp, ShiftDn or GradScaling the performance of SuperCI(PT) is less optimal. + + MaxRot ... 2.00e-01 + Max. no of vectors (DIIS) ... 15 + DThresh (cut-off) metric ... 1.00e-06 + Switch step at gradient ... 3.00e-02 + Switch step at iteration ... 50 + Switch step to ... SuperCI(PT) + +SCF-SETTINGS: + Incremental ... on + RIJCOSX approximation ... off + RI-JK approximation ... off + AO integral handling ... DIRECT + Integral Neglect Thresh ... 2.50e-11 + Primitive cutoff TCut ... 2.50e-12 + Energy convergence tolerance ... 2.50e-08 + Orbital gradient convergence ... 2.50e-04 + Max. number of iterations ... 75 + + +FINAL ORBITALS: + Active Orbitals ... natural + Internal Orbitals ... canonical + External Orbitals ... canonical + +------------------ +CAS-SCF ITERATIONS +------------------ + + +MACRO-ITERATION 1: + --- Inactive Energy E0 = -64.64579115 Eh +CI-ITERATION 0: + -75.921627466 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.921503122 0.000000000000 ( 0.00) + -75.919858809 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + + <<<<<<<<<<<<<<<<<>>>>>>>>>>>>>>>>> + +BLOCK 0 MULT= 3 NROOTS= 1 +ROOT 0: E= -75.9216274659 Eh + 0.98668 [ 34]: 22110 + 0.01121 [ 3]: 02112 + +BLOCK 1 MULT= 1 NROOTS= 2 +ROOT 0: E= -75.9215031215 Eh + 0.98652 [ 43]: 22110 + 0.01121 [ 5]: 02112 +ROOT 1: E= -75.9198588095 Eh 0.045 eV 360.9 cm**-1 + 0.97912 [ 38]: 21210 + 0.01114 [ 2]: 01212 + 0.00680 [ 44]: 22200 + + <<<<<<<<<<<<<<<<<>>>>>>>>>>>>>>>>> + + E(CAS)= -75.921154216 Eh DE= 0.000000e+00 + --- Energy gap subspaces: Ext-Act = -0.635 Act-Int = 0.367 + N(occ)= 1.97609 1.75076 1.24990 0.99898 0.02427 + ||g|| = 6.176550e-04 Max(G)= -4.668881e-04 Rot=6,0 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.000104837 Max(X)(2,1) = -0.000081942 + --- SFit(Active Orbitals) + +MACRO-ITERATION 2: + --- Inactive Energy E0 = -64.64590551 Eh +CI-ITERATION 0: + -75.921627527 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.921503179 0.000000000000 ( 0.00) + -75.919858677 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.921154227 Eh DE= -1.165981e-08 + --- Energy gap subspaces: Ext-Act = -0.635 Act-Int = 0.367 + N(occ)= 1.97609 1.75076 1.24990 0.99898 0.02427 + ||g|| = 7.715198e-05 Max(G)= -3.995448e-05 Rot=27,2 + ---- THE CAS-SCF ENERGY HAS CONVERGED ---- + ---- THE CAS-SCF GRADIENT HAS CONVERGED ---- + --- FINALIZING ORBITALS --- + ---- DOING ONE FINAL ITERATION FOR PRINTING ---- + --- Canonicalize Internal Space + --- Canonicalize External Space + +MACRO-ITERATION 3: + --- Inactive Energy E0 = -64.64590551 Eh + --- All densities will be recomputed +CI-ITERATION 0: + -75.921627527 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.921503179 0.000000000000 ( 0.00) + -75.919858677 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.921154227 Eh DE= 8.526513e-14 + --- Energy gap subspaces: Ext-Act = -0.635 Act-Int = 0.367 + N(occ)= 1.97609 1.75076 1.24990 0.99898 0.02427 + ||g|| = 7.715198e-05 Max(G)= -3.995221e-05 Rot=27,2 +-------------- +CASSCF RESULTS +-------------- + +Final CASSCF energy : -75.921154227 Eh -2065.9196 eV + +---------------- +ORBITAL ENERGIES +---------------- + + NO OCC E(Eh) E(eV) + 0 2.0000 -20.630608 -561.3874 + 1 2.0000 -1.165502 -31.7149 + 2 1.9761 -0.798317 -21.7233 + 3 1.7508 -0.468086 -12.7373 + 4 1.2499 -0.324003 -8.8166 + 5 0.9990 -0.174740 -4.7549 + 6 0.0243 0.688506 18.7352 + 7 0.0000 0.053579 1.4580 + 8 0.0000 0.090755 2.4696 + 9 0.0000 0.193148 5.2558 + 10 0.0000 0.193322 5.2605 + 11 0.0000 0.238760 6.4970 + 12 0.0000 0.263457 7.1690 + 13 0.0000 0.322216 8.7680 + 14 0.0000 0.334531 9.1031 + 15 0.0000 0.381536 10.3821 + 16 0.0000 0.406757 11.0684 + 17 0.0000 0.468661 12.7529 + 18 0.0000 0.483883 13.1671 + 19 0.0000 0.777853 21.1665 + 20 0.0000 0.806001 21.9324 + 21 0.0000 0.976103 26.5611 + 22 0.0000 0.993494 27.0343 + 23 0.0000 1.111295 30.2399 + 24 0.0000 1.126231 30.6463 + 25 0.0000 1.237177 33.6653 + 26 0.0000 1.398206 38.0471 + 27 0.0000 1.399033 38.0696 + 28 0.0000 1.682792 45.7911 + 29 0.0000 1.815618 49.4055 + 30 0.0000 1.822871 49.6028 + 31 0.0000 1.879722 51.1498 + 32 0.0000 2.022693 55.0403 + 33 0.0000 2.075573 56.4792 + 34 0.0000 2.423250 65.9400 + 35 0.0000 2.775441 75.5236 + 36 0.0000 3.533484 96.1510 + 37 0.0000 3.540499 96.3419 + 38 0.0000 3.643008 99.1313 + 39 0.0000 3.659354 99.5761 + 40 0.0000 4.074276 110.8667 + + +--------------------------------------------- +CAS-SCF STATES FOR BLOCK 0 MULT= 3 NROOTS= 1 +--------------------------------------------- + +ROOT 0: E= -75.9216275266 Eh + 0.98668 [ 34]: 22110 + 0.01121 [ 3]: 02112 + + +--------------------------------------------- +CAS-SCF STATES FOR BLOCK 1 MULT= 1 NROOTS= 2 +--------------------------------------------- + +ROOT 0: E= -75.9215031789 Eh + 0.98652 [ 43]: 22110 + 0.01121 [ 5]: 02112 +ROOT 1: E= -75.9198586774 Eh 0.045 eV 360.9 cm**-1 + 0.97912 [ 38]: 21210 + 0.01114 [ 2]: 01212 + 0.00680 [ 44]: 22200 + + +----------------------------- +SA-CASSCF TRANSITION ENERGIES +------------------------------ + +LOWEST ROOT (ROOT 0 ,MULT 3) = -75.921627527 Eh -2065.933 eV + +STATE ROOT MULT DE/a.u. DE/eV DE/cm**-1 + 1: 0 1 0.000124 0.003 27.3 + 2: 1 1 0.001769 0.048 388.2 + + +-------------- +DENSITY MATRIX +-------------- + + 0 1 2 3 4 + 0 1.976091 -0.000000 0.000000 0.000000 0.000000 + 1 -0.000000 1.750760 0.000000 -0.000000 -0.000000 + 2 0.000000 0.000000 1.249902 -0.000000 0.000000 + 3 0.000000 -0.000000 -0.000000 0.998975 0.000000 + 4 0.000000 -0.000000 0.000000 0.000000 0.024272 +Trace of the electron density: 6.000000 +Extracting Spin-Density from 2-RDM (MULT=3) ... done +Extracting Spin-Density from 2-RDM (MULT=1) ... done + +------------------- +SPIN-DENSITY MATRIX +------------------- + + 0 1 2 3 4 + 0 0.000474 0.000005 -0.000000 0.000206 -0.017305 + 1 0.000005 0.000224 0.000000 0.010474 0.000016 + 2 -0.000000 0.000000 0.499009 0.000000 0.000000 + 3 0.000206 0.010474 0.000000 0.499774 0.000118 + 4 -0.017305 0.000016 0.000000 0.000118 0.000519 +Trace of the spin density: 1.000000 + +----------------- +ENERGY COMPONENTS +----------------- + +One electron energy : -115.952803082 Eh -3155.2362 eV +Two electron energy : 34.234721689 Eh 931.5741 eV +Nuclear repulsion energy : 5.796927166 Eh 157.7424 eV + ---------------- + -75.921154227 + +Kinetic energy : 75.859850699 Eh 2064.2515 eV +Potential energy : -151.781004926 Eh -4130.1711 eV +Virial ratio : -2.000808116 + ---------------- + -75.921154227 + +Core energy : -64.645905510 Eh -1759.1045 eV + + +---------------------------- +LOEWDIN ORBITAL-COMPOSITIONS +---------------------------- + + 0 1 2 3 4 5 + -20.63061 -1.16550 -0.79832 -0.46809 -0.32400 -0.17474 + 2.00000 2.00000 1.97609 1.75076 1.24990 0.99898 + -------- -------- -------- -------- -------- -------- + 0 O s 99.5 76.2 2.7 0.0 0.0 0.1 + 0 O pz 0.0 0.0 0.0 0.0 93.9 0.0 + 0 O px 0.0 7.6 51.5 17.8 0.0 0.2 + 0 O py 0.0 1.8 12.1 75.3 0.0 1.2 + 0 O dz2 0.0 0.0 0.4 0.0 0.0 0.0 + 0 O dx2y2 0.0 0.0 0.4 0.0 0.0 0.0 + 0 O dxy 0.0 0.0 0.7 0.0 0.0 0.0 + 1 H s 0.1 4.6 29.8 0.0 0.0 0.2 + 1 H pz 0.0 0.0 0.0 0.0 6.1 0.0 + 1 H px 0.3 7.8 2.1 1.3 0.0 0.0 + 1 H py 0.1 1.8 0.5 5.4 0.0 0.0 + 2 H s 0.0 0.1 0.0 0.2 0.0 98.2 + + 6 7 8 9 10 11 + 0.68851 0.05358 0.09076 0.19315 0.19332 0.23876 + 0.02427 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 O s 7.2 0.4 0.0 0.0 0.5 0.7 + 0 O pz 0.0 0.0 0.0 90.4 0.0 0.0 + 0 O px 32.2 0.2 0.2 0.0 69.4 12.6 + 0 O py 7.6 0.7 0.1 0.0 18.3 60.1 + 0 O dz2 2.1 0.1 0.0 0.0 0.2 0.2 + 0 O dxz 0.0 0.0 0.0 0.2 0.0 0.0 + 0 O dx2y2 2.2 0.0 0.0 0.0 0.6 0.6 + 0 O dxy 3.6 0.1 0.0 0.0 0.2 0.7 + 1 H s 34.8 94.8 2.0 0.0 0.7 1.5 + 1 H pz 0.0 0.0 0.0 3.1 0.0 0.0 + 1 H px 8.3 0.8 0.1 0.0 0.8 0.5 + 1 H py 2.0 0.1 0.1 0.0 1.3 5.2 + 2 H s 0.0 2.5 95.4 0.0 0.0 0.9 + 2 H pz 0.0 0.0 0.0 6.3 0.0 0.0 + 2 H px 0.0 0.1 0.3 0.0 6.2 0.2 + 2 H py 0.0 0.2 1.7 0.0 1.8 16.7 + + 12 13 14 15 16 17 + 0.26346 0.32222 0.33453 0.38154 0.40676 0.46866 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 O s 79.0 0.0 4.4 4.2 0.0 4.8 + 0 O pz 0.0 3.9 0.0 0.0 8.6 0.0 + 0 O px 1.4 0.0 7.7 3.2 0.0 2.2 + 0 O py 1.1 0.0 0.2 1.6 0.0 4.4 + 0 O dz2 0.5 0.0 0.3 0.2 0.0 0.4 + 0 O dxz 0.0 0.4 0.0 0.0 6.8 0.0 + 0 O dyz 0.0 0.5 0.0 0.0 1.1 0.0 + 0 O dx2y2 1.0 0.0 0.0 3.9 0.0 0.6 + 0 O dxy 1.1 0.0 0.2 2.8 0.0 0.3 + 1 H s 1.7 0.0 1.0 0.3 0.0 3.5 + 1 H pz 0.0 11.2 0.0 0.0 73.8 0.0 + 1 H px 1.6 0.0 2.3 6.8 0.0 69.3 + 1 H py 0.0 0.0 0.4 39.8 0.0 1.0 + 2 H s 0.2 0.0 0.0 1.1 0.0 0.8 + 2 H pz 0.0 84.0 0.0 0.0 9.6 0.0 + 2 H px 8.7 0.0 75.3 0.9 0.0 6.0 + 2 H py 3.7 0.0 8.2 35.3 0.0 6.9 + + 18 19 20 21 22 23 + 0.48388 0.77785 0.80600 0.97610 0.99349 1.11130 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 O s 5.3 5.8 1.8 0.0 0.1 0.0 + 0 O pz 0.0 0.0 0.0 0.0 0.0 5.0 + 0 O px 3.3 1.9 0.5 0.0 0.1 0.0 + 0 O py 14.0 0.6 0.6 0.0 0.5 0.0 + 0 O dz2 0.3 5.6 1.9 0.0 71.0 0.0 + 0 O dxz 0.0 0.0 0.0 18.3 0.0 66.5 + 0 O dyz 0.0 0.0 0.0 81.5 0.0 14.8 + 0 O dx2y2 0.2 2.6 3.5 0.0 6.4 0.0 + 0 O dxy 1.5 5.2 0.8 0.0 16.6 0.0 + 1 H s 1.8 67.0 7.9 0.0 0.0 0.0 + 1 H pz 0.0 0.0 0.0 0.0 0.0 13.7 + 1 H px 5.0 1.0 0.1 0.0 0.0 0.0 + 1 H py 39.1 0.2 1.6 0.0 0.3 0.0 + 2 H s 3.4 9.9 80.9 0.0 3.8 0.0 + 2 H pz 0.0 0.0 0.0 0.2 0.0 0.0 + 2 H px 2.0 0.1 0.1 0.0 0.4 0.0 + 2 H py 24.0 0.1 0.3 0.0 0.6 0.0 + + 24 25 26 27 28 29 + 1.12623 1.23718 1.39821 1.39903 1.68279 1.81562 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 O s 0.1 3.2 0.0 0.0 27.7 0.0 + 0 O pz 0.0 0.0 94.8 0.0 0.0 0.1 + 0 O px 1.3 26.0 0.0 17.6 27.3 0.0 + 0 O py 2.7 6.2 0.0 76.8 6.1 0.0 + 0 O dz2 0.0 10.9 0.0 0.0 4.6 0.0 + 0 O dxz 0.0 0.0 1.7 0.0 0.0 0.1 + 0 O dyz 0.0 0.0 0.4 0.0 0.0 0.0 + 0 O dx2y2 52.7 12.3 0.0 1.2 5.7 0.0 + 0 O dxy 27.2 25.8 0.0 0.7 7.4 0.0 + 1 H s 0.1 11.6 0.0 0.0 15.4 0.0 + 1 H pz 0.0 0.0 3.1 0.0 0.0 0.8 + 1 H px 2.9 2.4 0.0 0.6 4.2 0.0 + 1 H py 10.5 1.0 0.0 2.5 0.2 0.0 + 2 H s 1.5 0.2 0.0 0.1 0.0 0.0 + 2 H pz 0.0 0.0 0.0 0.0 0.0 99.0 + 2 H px 0.1 0.0 0.0 0.1 1.0 0.0 + 2 H py 1.0 0.3 0.0 0.4 0.3 0.0 + + 30 31 32 33 34 35 + 1.82287 1.87972 2.02269 2.07557 2.42325 2.77544 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 O s 0.2 0.1 0.0 0.1 24.6 41.8 + 0 O pz 0.0 0.0 3.3 0.0 0.0 0.0 + 0 O px 0.3 0.1 0.0 0.2 4.6 7.6 + 0 O py 0.0 1.3 0.0 2.9 1.1 1.8 + 0 O dz2 0.0 0.2 0.0 0.1 0.6 7.6 + 0 O dxz 0.0 0.0 8.0 0.0 0.0 0.0 + 0 O dyz 0.0 0.0 2.0 0.0 0.0 0.0 + 0 O dx2y2 0.1 0.3 0.0 5.8 0.7 8.6 + 0 O dxy 0.3 0.1 0.0 4.2 1.1 13.6 + 1 H s 0.6 0.1 0.0 0.1 0.3 12.9 + 1 H pz 0.0 0.0 86.0 0.0 0.0 0.0 + 1 H px 0.0 1.5 0.0 14.6 53.8 4.8 + 1 H py 0.0 5.9 0.0 63.4 13.1 1.3 + 2 H s 0.0 0.2 0.0 0.4 0.0 0.0 + 2 H pz 0.0 0.0 0.8 0.0 0.0 0.0 + 2 H px 86.1 11.4 0.0 0.9 0.0 0.0 + 2 H py 12.1 78.8 0.0 7.1 0.0 0.0 + + 36 37 38 39 40 + 3.53348 3.54050 3.64301 3.65935 4.07428 + 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- + 0 O s 0.0 0.0 0.0 0.0 9.4 + 0 O pz 0.0 0.0 0.2 0.0 0.0 + 0 O px 0.0 0.0 0.0 0.0 3.0 + 0 O py 0.0 0.0 0.0 0.1 0.7 + 0 O dz2 0.0 75.5 0.0 0.0 17.0 + 0 O dxz 18.6 0.0 79.4 0.0 0.0 + 0 O dyz 81.4 0.0 18.2 0.0 0.0 + 0 O dx2y2 0.0 8.6 0.0 61.6 20.1 + 0 O dxy 0.0 15.8 0.0 36.0 34.0 + 1 H s 0.0 0.0 0.0 0.0 7.3 + 1 H pz 0.0 0.0 2.2 0.0 0.0 + 1 H px 0.0 0.0 0.0 0.4 6.8 + 1 H py 0.0 0.0 0.0 1.7 1.6 + +---------------------------- +LOEWDIN REDUCED ACTIVE MOs +---------------------------- + + 0 1 2 3 4 5 + -20.63061 -1.16550 -0.79832 -0.46809 -0.32400 -0.17474 + 2.00000 2.00000 1.97609 1.75076 1.24990 0.99898 + -------- -------- -------- -------- -------- -------- + 0 O s 99.5 76.2 2.7 0.0 0.0 0.1 + 0 O pz 0.0 0.0 0.0 0.0 93.9 0.0 + 0 O px 0.0 7.6 51.5 17.8 0.0 0.2 + 0 O py 0.0 1.8 12.1 75.3 0.0 1.2 + 1 H s 0.1 4.6 29.8 0.0 0.0 0.2 + 1 H pz 0.0 0.0 0.0 0.0 6.1 0.0 + 1 H px 0.3 7.8 2.1 1.3 0.0 0.0 + 1 H py 0.1 1.8 0.5 5.4 0.0 0.0 + 2 H s 0.0 0.1 0.0 0.2 0.0 98.2 + + 6 7 8 9 10 11 + 0.68851 0.05358 0.09076 0.19315 0.19332 0.23876 + 0.02427 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 O s 7.2 0.4 0.0 0.0 0.5 0.7 + 0 O pz 0.0 0.0 0.0 90.4 0.0 0.0 + 0 O px 32.2 0.2 0.2 0.0 69.4 12.6 + 0 O py 7.6 0.7 0.1 0.0 18.3 60.1 + 1 H s 34.8 94.8 2.0 0.0 0.7 1.5 + 1 H px 8.3 0.8 0.1 0.0 0.8 0.5 + 1 H py 2.0 0.1 0.1 0.0 1.3 5.2 + 2 H s 0.0 2.5 95.4 0.0 0.0 0.9 + 2 H pz 0.0 0.0 0.0 6.3 0.0 0.0 + 2 H px 0.0 0.1 0.3 0.0 6.2 0.2 + 2 H py 0.0 0.2 1.7 0.0 1.8 16.7 + +------------------------------------------------------------------------------ + ORCA POPULATION ANALYSIS +------------------------------------------------------------------------------ +Input electron density ... ho-h_cas_aDZ_scanSA.scfp +Input spin density ... ho-h_cas_aDZ_scanSA.scfr +BaseName (.gbw .S,...) ... ho-h_cas_aDZ_scanSA + + ******************************** + * MULLIKEN POPULATION ANALYSIS * + ******************************** + +------------------------------------------ +MULLIKEN ATOMIC CHARGES AND SPIN DENSITIES +------------------------------------------ + 0 O : -0.194369 0.513774 + 1 H : 0.197025 -0.014898 + 2 H : -0.002656 0.501124 +Sum of atomic charges : 0.0000000 +Sum of atomic spin densities: 1.0000000 + +--------------------------------------------------- +MULLIKEN REDUCED ORBITAL CHARGES AND SPIN DENSITIES +--------------------------------------------------- +CHARGE + 0 O s : 3.908328 s : 3.908328 + pz : 1.236597 p : 4.284312 + px : 1.400891 + py : 1.646825 + dz2 : -0.000292 d : 0.001729 + dxz : 0.001062 + dyz : 0.000248 + dx2y2 : 0.000676 + dxy : 0.000034 + 1 H s : 0.730044 s : 0.730044 + pz : 0.012002 p : 0.072931 + px : 0.033630 + py : 0.027299 + 2 H s : 1.002150 s : 1.002150 + pz : -0.000007 p : 0.000506 + px : 0.000061 + py : 0.000453 + +SPIN + 0 O s : 0.003249 s : 0.003249 + pz : 0.493697 p : 0.509866 + px : 0.013625 + py : 0.002544 + dz2 : 0.000024 d : 0.000659 + dxz : 0.000424 + dyz : 0.000099 + dx2y2 : 0.000041 + dxy : 0.000071 + 1 H s : -0.019892 s : -0.019892 + pz : 0.004792 p : 0.004994 + px : 0.000150 + py : 0.000052 + 2 H s : 0.501081 s : 0.501081 + pz : -0.000003 p : 0.000043 + px : 0.000002 + py : 0.000044 + + + ******************************* + * LOEWDIN POPULATION ANALYSIS * + ******************************* + +----------------------------------------- +LOEWDIN ATOMIC CHARGES AND SPIN DENSITIES +----------------------------------------- + 0 O : 0.127623 0.486207 + 1 H : -0.138263 0.022134 + 2 H : 0.010640 0.491659 + +-------------------------------------------------- +LOEWDIN REDUCED ORBITAL CHARGES AND SPIN DENSITIES +-------------------------------------------------- +CHARGE + 0 O s : 3.568846 s : 3.568846 + pz : 1.173562 p : 4.272436 + px : 1.491491 + py : 1.607384 + dz2 : 0.007754 d : 0.031096 + dxz : 0.000239 + dyz : 0.000056 + dx2y2 : 0.008807 + dxy : 0.014239 + 1 H s : 0.692497 s : 0.692497 + pz : 0.076004 p : 0.445766 + px : 0.227399 + py : 0.142363 + 2 H s : 0.985772 s : 0.985772 + pz : 0.000041 p : 0.003588 + px : 0.000596 + py : 0.002950 + +SPIN + 0 O s : 0.001263 s : 0.001263 + pz : 0.468531 p : 0.485818 + px : 0.009396 + py : 0.007891 + dz2 : -0.000249 d : -0.000874 + dxz : 0.000095 + dyz : 0.000022 + dx2y2 : -0.000275 + dxy : -0.000467 + 1 H s : -0.009963 s : -0.009963 + pz : 0.030344 p : 0.032097 + px : 0.001298 + py : 0.000456 + 2 H s : 0.491422 s : 0.491422 + pz : 0.000016 p : 0.000237 + px : 0.000021 + py : 0.000199 + + + ***************************** + * MAYER POPULATION ANALYSIS * + ***************************** + + NA - Mulliken gross atomic population + ZA - Total nuclear charge + QA - Mulliken gross atomic charge + VA - Mayer's total valence + BVA - Mayer's bonded valence + FA - Mayer's free valence + + ATOM NA ZA QA VA BVA FA + 0 O 8.1944 8.0000 -0.1944 2.2923 0.8903 1.4020 + 1 H 0.8030 1.0000 0.1970 0.9527 0.8912 0.0615 + 2 H 1.0027 1.0000 -0.0027 1.0008 -0.0014 1.0022 + + Mayer bond orders larger than 0.100000 +B( 0-O , 1-H ) : 0.8915 + +------------------ +MOLECULAR ORBITALS +------------------ + 0 1 2 3 4 5 + -20.63061 -1.16550 -0.79832 -0.46809 -0.32400 -0.17474 + 2.00000 2.00000 1.97609 1.75076 1.24990 0.99898 + -------- -------- -------- -------- -------- -------- + 0O 1s -1.001295 0.000732 0.002230 -0.000028 -0.000000 0.000204 + 0O 2s -0.001374 -0.486088 0.097759 -0.000058 0.000000 0.008657 + 0O 3s 0.006856 -0.542392 -0.041141 0.000485 0.000000 0.014248 + 0O 4s 0.003402 -0.069240 -0.030894 0.002754 0.000000 0.008851 + 0O 1pz -0.000000 -0.000000 -0.000000 0.000013 -0.668810 0.000001 + 0O 1px 0.000068 0.164029 0.455098 -0.285892 -0.000006 0.004859 + 0O 1py -0.000035 -0.079238 -0.220620 -0.588470 -0.000012 0.034048 + 0O 2pz -0.000000 -0.000000 -0.000000 0.000009 -0.447249 0.000000 + 0O 2px 0.002411 0.118288 0.202786 -0.196841 -0.000004 0.004182 + 0O 2py -0.001164 -0.057254 -0.097956 -0.405537 -0.000008 0.024073 + 0O 3pz -0.000000 -0.000000 -0.000000 0.000001 -0.045744 0.000000 + 0O 3px 0.001147 -0.001151 0.026883 -0.024338 -0.000000 -0.001623 + 0O 3py -0.000660 0.002160 -0.015538 -0.053323 -0.000001 0.008227 + 0O 1dz2 0.000181 -0.000751 -0.011819 0.000007 0.000000 0.000632 + 0O 1dxz 0.000000 0.000000 -0.000000 0.000000 -0.011248 0.000000 + 0O 1dyz 0.000000 0.000000 -0.000000 -0.000000 0.005459 0.000000 + 0O 1dx2y2 -0.000033 0.000978 0.012512 -0.009358 -0.000000 0.000728 + 0O 1dxy 0.000046 -0.001236 -0.015893 -0.007361 -0.000000 0.000977 + 0O 2dz2 -0.000160 -0.005186 0.008831 -0.000009 0.000000 -0.000515 + 0O 2dxz 0.000000 0.000000 -0.000000 0.000000 -0.016282 0.000000 + 0O 2dyz 0.000000 0.000000 -0.000000 -0.000000 0.007844 -0.000000 + 0O 2dx2y2 0.000184 0.007522 -0.009780 -0.012796 -0.000000 -0.000223 + 0O 2dxy -0.000241 -0.009428 0.012464 -0.010227 -0.000000 -0.000101 + 1H 1s 0.000628 -0.017501 0.460625 0.000260 -0.000000 -0.007945 + 1H 2s -0.005921 0.077355 0.060892 -0.002614 -0.000000 -0.004761 + 1H 3s -0.000536 0.005550 0.000594 -0.001601 -0.000000 0.000119 + 1H 1pz -0.000000 -0.000000 -0.000000 0.000000 -0.021096 0.000000 + 1H 1px -0.000516 0.016093 -0.051038 -0.010626 -0.000000 0.000865 + 1H 1py 0.000241 -0.007707 0.024739 -0.021807 -0.000000 0.001535 + 1H 2pz 0.000000 0.000000 -0.000000 0.000000 -0.005302 0.000000 + 1H 2px 0.002337 -0.008008 0.014777 -0.004526 -0.000000 0.000399 + 1H 2py -0.001080 0.003005 -0.005778 -0.010868 -0.000000 -0.001322 + 2H 1s 0.000006 -0.000104 -0.001222 -0.015647 -0.000001 -0.589173 + 2H 2s 0.000022 -0.000646 0.001135 -0.011541 -0.000001 -0.490735 + 2H 3s 0.000158 -0.000600 0.003722 0.001561 0.000000 -0.020400 + 2H 1pz -0.000000 -0.000000 0.000000 0.000000 -0.000093 -0.000000 + 2H 1px 0.000006 -0.000106 0.000062 -0.000210 -0.000000 0.000333 + 2H 1py 0.000016 -0.000027 0.000539 0.000374 0.000000 -0.001202 + 2H 2pz 0.000000 0.000000 -0.000000 -0.000000 0.000270 -0.000000 + 2H 2px -0.000032 -0.000207 -0.000726 -0.000357 -0.000000 0.000724 + 2H 2py -0.000065 0.002011 -0.001231 0.001122 0.000000 -0.005564 + 6 7 8 9 10 11 + 0.68851 0.05358 0.09076 0.19315 0.19332 0.23876 + 0.02427 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0O 1s -0.080624 -0.007063 0.004081 0.000002 0.012663 0.016341 + 0O 2s -0.327882 0.004691 0.015379 -0.000002 -0.013494 -0.020696 + 0O 3s -0.301956 0.120700 -0.017428 -0.000049 -0.274013 -0.371720 + 0O 4s -0.131488 1.630038 -0.249865 -0.000188 -1.046607 -1.554986 + 0O 1pz 0.000000 0.000000 -0.000000 0.150071 -0.000027 0.000000 + 0O 1px -0.691349 -0.035816 -0.000431 0.000016 0.089152 -0.005960 + 0O 1py 0.336087 0.010279 0.006659 0.000018 0.098531 -0.131153 + 0O 2pz -0.000000 0.000000 0.000000 0.296997 -0.000054 0.000000 + 0O 2px -0.145936 0.083917 -0.008154 0.000018 0.102170 -0.101316 + 0O 2py 0.071433 -0.046159 0.007632 0.000039 0.214726 -0.229299 + 0O 3pz -0.000000 0.000000 -0.000000 -1.238168 0.000223 -0.000001 + 0O 3px 0.004282 0.416425 -0.231769 -0.000263 -1.459897 -1.166328 + 0O 3py -0.006543 -0.217267 0.363865 -0.000067 -0.364840 1.549426 + 0O 1dz2 0.016725 -0.002007 0.000448 -0.000001 -0.004867 -0.006651 + 0O 1dxz -0.000000 0.000000 0.000000 0.011456 -0.000002 0.000000 + 0O 1dyz -0.000000 0.000000 0.000000 -0.005460 0.000001 -0.000000 + 0O 1dx2y2 -0.021637 0.001971 -0.000848 0.000002 0.012571 0.001887 + 0O 1dxy 0.027537 -0.002979 -0.001259 0.000000 0.000012 -0.012020 + 0O 2dz2 -0.001738 -0.017246 0.002296 0.000003 0.016499 0.023120 + 0O 2dxz -0.000000 -0.000000 -0.000000 -0.038492 0.000007 -0.000000 + 0O 2dyz -0.000000 -0.000000 -0.000000 0.016910 -0.000003 0.000000 + 0O 2dx2y2 -0.001746 0.016758 -0.001839 -0.000008 -0.042202 -0.004244 + 0O 2dxy 0.001889 -0.022956 0.012208 -0.000000 -0.000730 0.037448 + 1H 1s 0.977805 0.059263 -0.014238 0.000013 0.072974 0.095317 + 1H 2s 0.269805 -0.690090 0.238321 0.000239 1.327656 1.843107 + 1H 3s 0.011868 -1.872153 0.665288 0.000043 0.242121 0.637128 + 1H 1pz -0.000000 0.000000 -0.000000 -0.009729 0.000002 -0.000000 + 1H 1px -0.051602 0.011890 -0.002058 -0.000003 -0.018024 -0.014809 + 1H 1py 0.025016 -0.006655 0.004749 0.000000 0.000298 0.013463 + 1H 2pz -0.000000 -0.000000 0.000000 0.258895 -0.000047 0.000000 + 1H 2px -0.045751 0.298472 -0.067387 -0.000005 -0.030604 -0.195767 + 1H 2py 0.025052 -0.139182 -0.057299 0.000043 0.236411 0.035299 + 2H 1s -0.000245 0.022113 0.075928 0.000000 0.001990 -0.028084 + 2H 2s 0.002616 0.119514 0.705876 0.000007 0.038073 -0.285407 + 2H 3s 0.004564 0.112949 -1.653714 -0.000013 -0.075721 -0.338949 + 2H 1pz -0.000000 0.000000 0.000000 0.003530 -0.000001 -0.000000 + 2H 1px 0.000104 -0.000043 0.002744 0.000000 0.001546 0.006294 + 2H 1py -0.000226 0.002375 -0.006670 0.000001 0.005184 -0.011348 + 2H 2pz 0.000000 -0.000000 -0.000000 -0.145597 0.000026 -0.000000 + 2H 2px 0.000635 -0.002550 -0.015216 -0.000023 -0.126246 -0.036263 + 2H 2py -0.001674 -0.020398 0.040656 -0.000018 -0.099891 -0.086280 + 12 13 14 15 16 17 + 0.26346 0.32222 0.33453 0.38154 0.40676 0.46866 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0O 1s 0.013113 0.000000 -0.008150 -0.004632 0.000000 0.035971 + 0O 2s 0.122507 0.000000 -0.012955 0.016591 -0.000000 -0.023822 + 0O 3s -0.011686 -0.000000 0.204302 0.103796 -0.000000 -1.113427 + 0O 4s -5.232110 -0.000002 1.833290 -0.857223 0.000001 -0.862587 + 0O 1pz 0.000000 0.062294 0.000000 -0.000000 0.074484 -0.000000 + 0O 1px -0.055893 -0.000000 -0.002695 0.023045 -0.000000 -0.043867 + 0O 1py 0.018112 -0.000000 -0.032841 0.049639 -0.000000 0.053252 + 0O 2pz -0.000000 0.212228 0.000000 0.000000 0.387411 -0.000000 + 0O 2px -0.501858 -0.000000 0.050796 0.001702 0.000000 0.065870 + 0O 2py 0.196958 0.000000 -0.129685 0.372180 -0.000000 0.095895 + 0O 3pz 0.000000 -0.178053 -0.000000 0.000001 0.901460 -0.000000 + 0O 3px -1.366041 -0.000001 0.900354 0.392752 -0.000001 0.082888 + 0O 3py 0.891211 0.000000 -0.264525 0.159273 0.000000 0.734939 + 0O 1dz2 -0.001359 -0.000000 0.003406 0.000959 -0.000000 -0.002911 + 0O 1dxz 0.000000 -0.005655 -0.000000 -0.000000 -0.026898 -0.000000 + 0O 1dyz 0.000000 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0.070552 -0.078155 -0.000000 + 2H 3s -0.116253 -0.110554 -0.000001 -0.066648 -0.103850 0.000000 + 2H 1pz -0.000000 -0.000000 -0.000380 0.000000 -0.000000 -1.128740 + 2H 1px 0.012557 -0.011532 0.000000 0.022884 0.111350 -0.000000 + 2H 1py -0.049506 -0.051917 -0.000001 -0.056143 0.047096 0.000000 + 2H 2pz 0.000000 -0.000000 0.014003 -0.000000 0.000000 0.513564 + 2H 2px -0.010164 -0.066809 -0.000000 -0.010121 -0.065769 0.000000 + 2H 2py -0.072921 0.077440 -0.000000 -0.002062 0.097988 -0.000000 + 30 31 32 33 34 35 + 1.82287 1.87972 2.02269 2.07557 2.42325 2.77544 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0O 1s 0.045986 -0.005526 0.000000 0.020757 -0.561936 -0.762932 + 0O 2s 0.107354 -0.019204 0.000000 0.049432 -1.251725 -1.500121 + 0O 3s -0.221425 -0.054613 -0.000000 -0.060265 1.660126 4.803566 + 0O 4s -0.401155 0.062436 0.000000 0.127055 1.078012 3.662107 + 0O 1pz 0.000000 0.000000 0.000454 -0.000000 -0.000000 0.000000 + 0O 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0O 2dyz 0.000000 -0.000000 0.338454 -0.000001 0.000000 -0.000000 + 0O 2dx2y2 0.070651 0.123642 -0.000001 -0.575817 -0.016602 0.744876 + 0O 2dxy -0.109940 0.078576 -0.000001 -0.497870 0.011724 -0.946763 + 1H 1s -0.212784 -0.038362 -0.000000 -0.121381 -0.022561 -2.419447 + 1H 2s 0.632111 0.140206 0.000000 0.071875 -1.552646 -5.320036 + 1H 3s 0.054255 0.113267 0.000000 0.100062 -0.255056 -0.499848 + 1H 1pz -0.000000 -0.000000 1.350844 -0.000003 -0.000000 0.000000 + 1H 1px -0.023888 -0.170694 0.000001 0.580407 -1.006484 0.965396 + 1H 1py -0.004715 -0.323629 0.000002 1.180985 0.498522 -0.481008 + 1H 2pz -0.000000 0.000000 -0.159969 0.000000 -0.000000 0.000000 + 1H 2px -0.109898 -0.021546 -0.000000 -0.069988 1.014560 1.425987 + 1H 2py 0.105929 -0.059630 -0.000001 -0.296963 -0.497009 -0.671411 + 2H 1s -0.001066 0.043374 0.000000 0.109455 0.010410 0.003815 + 2H 2s -0.004899 -0.060249 -0.000001 -0.230853 -0.036099 0.008398 + 2H 3s -0.017143 -0.173399 -0.000000 -0.109731 0.040295 0.079353 + 2H 1pz 0.000000 -0.000000 0.110379 -0.000000 0.000000 -0.000000 + 2H 1px -1.056591 0.393343 0.000000 0.122104 -0.015062 0.007271 + 2H 1py -0.396879 -1.035185 -0.000001 -0.337539 0.003953 0.018695 + 2H 2pz -0.000000 0.000000 -0.085494 0.000000 -0.000000 0.000000 + 2H 2px 0.494697 -0.233197 -0.000000 -0.141759 0.008562 -0.041323 + 2H 2py 0.191755 0.618198 0.000001 0.366968 0.010648 -0.022606 + 36 37 38 39 40 + 3.53348 3.54050 3.64301 3.65935 4.07428 + 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- + 0O 1s 0.000000 0.006934 -0.000000 0.006177 0.300194 + 0O 2s 0.000000 0.012361 -0.000000 0.011940 0.537736 + 0O 3s -0.000002 -0.049303 0.000001 -0.043941 -2.657118 + 0O 4s -0.000001 0.015979 0.000001 -0.076837 -1.363842 + 0O 1pz -0.000583 -0.000000 0.029071 0.000000 -0.000000 + 0O 1px -0.000000 -0.010184 0.000000 -0.013275 -0.201930 + 0O 1py 0.000000 0.003381 0.000000 -0.023320 0.097212 + 0O 2pz 0.001951 0.000000 -0.112392 -0.000001 0.000000 + 0O 2px 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0.024473 0.138934 + 1H 1pz -0.000975 0.000000 -0.157267 -0.000002 0.000000 + 1H 1px -0.000001 -0.007211 -0.000001 0.057684 -1.029414 + 1H 1py 0.000000 0.028733 -0.000002 0.140532 0.497240 + 1H 2pz 0.002919 -0.000000 0.436973 0.000006 -0.000000 + 1H 2px -0.000000 -0.012091 0.000003 -0.216686 -0.730818 + 1H 2py 0.000000 -0.051148 0.000005 -0.378296 0.372827 + 2H 1s 0.000000 0.029723 0.000000 -0.024852 0.010607 + 2H 2s -0.000000 -0.061074 -0.000000 0.017789 -0.000550 + 2H 3s -0.000000 -0.021349 0.000000 -0.023166 0.014193 + 2H 1pz -0.015641 0.000000 -0.001725 -0.000000 0.000000 + 2H 1px 0.000000 0.023533 0.000000 -0.006026 -0.004555 + 2H 1py -0.000000 -0.028128 -0.000000 0.034852 -0.019993 + 2H 2pz 0.023620 -0.000000 0.013782 0.000000 -0.000000 + 2H 2px 0.000000 -0.045260 0.000000 -0.001962 0.022016 + 2H 2py 0.000000 0.066146 0.000001 -0.045440 0.008362 + + + +------------------------------------------------------------- + Forming the transition density ... done in 0.0 sec +------------------------------------------------------------- +Memory for address arrays ... done +Make address arrays ... done +Memory for buffers ... done +Setting up spin-function prototypes ... (MAXOPEN=4) 2 4 6 done +Trivial cases - DOMO's ... done ( 0.0 MB) +Number of open shells ... 2 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Number of open shells ... 4 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Coupling container construction done +Memory for address arrays ... done +Make address arrays ... done +Memory for buffers ... done +Setting up spin-function prototypes ... (MAXOPEN=4) 0 2 4 6 done +Trivial cases - DOMO's ... done ( 0.0 MB) +Number of open shells ... 0 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Number of open shells ... 2 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Number of open shells ... 4 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Coupling container construction done + +-------------- +CASSCF TIMINGS +-------------- + +Total time ... 2.1 sec +Sum of individual times ... 1.7 sec ( 83.2%) + +Calculation of AO operators + F(Core) operator ... 0.0 sec ( 1.1%) + G(Act) operator ... 0.0 sec ( 1.3%) +Calculation of MO transformed quantities + J(MO) operators ... 0.7 sec ( 35.5%) + AO->MO one electron integrals ... 0.0 sec ( 0.0%) +Configuration interaction steps + CI-setup phase ... 0.2 sec ( 8.3%) + CI-solution phase ... 0.8 sec ( 36.0%) + Generation of densities ... 0.0 sec ( 0.2%) +Orbital improvement steps + Orbital gradient ... 0.0 sec ( 0.1%) + O(1) converger ... 0.0 sec ( 0.4%) +CPCM steps + Total CPCM time ... 0.0 sec ( 0.1%) +Properties ... 0.0 sec ( 0.3%) + SOC integral calculation ... 0.0 sec ( 0.0%) + SSC RMEs (incl. integrals) ... 0.0 sec ( 0.0%) + SOC RMEs ... 0.0 sec ( 0.0%) + +Maximum memory used throughout the entire CASSCF-calculation: 30.8 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +------------------------------------------------------------------------------ + ORCA PROPERTY INTEGRAL CALCULATIONS +------------------------------------------------------------------------------ + +GBWName ... ho-h_cas_aDZ_scanSA.gbw +Number of atoms ... 3 +Number of basis functions ... 47 +Max core memory ... 2000 MB + +Dipole integrals ... YES +Quadrupole integrals ... NO +Linear momentum integrals ... NO +Angular momentum integrals ... YES +Higher moments length integrals ... NO +Higher moments velocity integrals ... NO +Kinetic energy integrals ... NO +GIAO right hand sides ... NO +GIAO dipole derivative integrals ... NO +SOC integrals ... NO +EPR diamagnetic integrals (GIAO) ... NO +EPR gauge integrals ... NO +Field gradient integrals ... NO ( 0 nuclei) +Spin-dipole/Fermi contact integrals ... NO ( 0 nuclei) +Contact density integrals ... NO ( 0 nuclei) +Nucleus-orbit integrals ... NO ( 0 nuclei) +Geometric perturbations ... NO ( 3 nuclei) + +Choice of electric origin ... Center of mass +Position of electric origin ... ( 0.2849, -2.2682, -0.0080) +Choice of magnetic origin ... GIAO +Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) + +Calculating integrals ... Electric Dipole (Length) done ( 0.0 sec) +Calculating integrals ... Angular Momentum (ElOri) done ( 0.0 sec) + +Property integrals calculated in 0.0 sec + +Maximum memory used throughout the entire PROPINT-calculation: 3.7 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + ORCA-CASSCF +------------------------------------------------------------------------------- + +Setting up the integral package ... done + + +========================================== +CASSCF UV, CD spectra and dipole moments +========================================== +Calculating Transition_Moments ... + +-------------- +CASSCF TIMINGS +-------------- + +Total time ... 0.1 sec +Sum of individual times ... 0.1 sec ( 95.1%) + +Calculation of AO operators +Calculation of MO transformed quantities +Configuration interaction steps + CI-setup phase ... 0.1 sec ( 95.1%) +Orbital improvement steps + +Maximum memory used throughout the entire CASSCF-calculation: 25.1 MB + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -75.921154227383 +------------------------- -------------------- + + *** OPTIMIZATION RUN DONE *** + + +Storing optimized geometry in ho-h_cas_aDZ_scanSA.005.xyz ... done +Storing optimized geometry and energy in ho-h_cas_aDZ_scanSA.xyzall ... done +Storing actual gbw-file in ho-h_cas_aDZ_scanSA.005.gbw ... done + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +------------------------------------------------------------------------------ + ORCA PROPERTY CALCULATIONS +------------------------------------------------------------------------------ + +GBWName ... ho-h_cas_aDZ_scanSA.gbw +Number of atoms ... 3 +Number of basis functions ... 47 +Max core memory ... 2000 MB + +Electric properties: +Dipole moment ... YES +Quadrupole moment ... NO +Static polarizability (Dipole/Dipole) ... NO +Static polarizability (Dipole/Quad.) ... NO +Static polarizability (Quad./Quad.) ... NO +Static polarizability (Velocity) ... NO + +Atomic electric properties: +Dipole moment ... NO +Quadrupole moment ... NO +Static polarizability ... NO + +Choice of electric origin ... Center of mass +Position of electric origin ... 0.284912 -2.268217 -0.008039 + +General magnetic properties: +Magnetizability ... NO + +EPR properties: +g-Tensor (aka g-matrix) ... NO +Zero-Field splitting spin-orbit ... NO +Zero-field splitting spin-spin ... NO +Hyperfine couplings ... NO ( 0 nuclei) +Quadrupole couplings ... NO ( 0 nuclei) +Contact density ... NO ( 0 nuclei) + +NMR properties: +Chemical shifts ... NO ( 0 nuclei) +Spin-rotation constants ... NO ( 0 nuclei) +Spin-spin couplings ... NO ( 0 nuclei, 0 pairs) + +Choice of magnetic origin ... GIAO +Position of magnetic origin ... 0.000000 0.000000 0.000000 + +Properties with geometric perturbations: +SCF Hessian ... NO +IR spectrum ... NO +VCD spectrum ... NO +X-ray spectroscopy properties: +SCF XES/XAS/RIXS spectra ... NO + + +------------- +DIPOLE MOMENT +------------- + +Method : CASSCF +Type of density : Electron Density +Level : Unrelaxed density +State : -1 +Multiplicity : -1 +Irrep : 0 +Energy : -75.9211542273833118 Eh +Relativity type : +Basis : AO + X Y Z +Electronic contribution: 0.836066674 -2.405245353 -0.000000068 +Nuclear contribution : -0.242939096 2.098626471 0.000000000 + ----------------------------------------- +Total Dipole Moment : 0.593127578 -0.306618882 -0.000000068 + ----------------------------------------- +Magnitude (a.u.) : 0.667694138 +Magnitude (Debye) : 1.697143625 + + + +-------------------- +Rotational spectrum +-------------------- + +Rotational constants in cm-1: 44.266362 1.625546 1.567968 +Rotational constants in MHz : 1327072.148500 48732.652680 47006.483797 + +Dipole components along the rotational axes: +x,y,z [a.u.] : 0.528136 -0.408519 -0.000000 +x,y,z [Debye]: 1.342416 -1.038372 -0.000000 + + + +Dipole moment calculation done in 0.0 sec + +Maximum memory used throughout the entire PROP-calculation: 3.5 MB + + ************************************************************* + * RELAXED SURFACE SCAN STEP 6 * + * * + * Bond ( 2, 0) : 2.96666667 * + ************************************************************* + +Geometry optimization settings: +Update method Update .... BFGS +Choice of coordinates CoordSys .... (2022) Redundant Internals +Initial Hessian InHess .... Almloef's Model +Max. no of cycles MaxIter .... 50 + +Convergence Tolerances: +Energy Change TolE .... 5.0000e-06 Eh +Max. Gradient TolMAXG .... 3.0000e-04 Eh/bohr +RMS Gradient TolRMSG .... 1.0000e-04 Eh/bohr +Max. Displacement TolMAXD .... 4.0000e-03 bohr +RMS Displacement TolRMSD .... 2.0000e-03 bohr +Strict Convergence .... False + +------------------------------------------------------------------------------ + ORCA OPTIMIZATION COORDINATE SETUP +------------------------------------------------------------------------------ + +The optimization will be done in redundant internal coordinates (2022) +Making redundant internal coordinates ... (2022 redundants) done +Evaluating the initial hessian ... (Almloef) done +Evaluating the coordinates ... done +Calculating the B-matrix .... done +Calculating the G-matrix .... done +Diagonalizing the G-matrix .... done +Will constrain atom 0 coordinate 3 +Will constrain atom 1 coordinate 3 +Will constrain atom 2 coordinate 3 +The first mode is .... 3 +The number of degrees of freedom .... 3 +Storing new coordinates .... done + + ----------------------------------------------------------------- + Redundant Internal Coordinates + + + ----------------------------------------------------------------- + Definition Initial Value Approx d2E/dq + ----------------------------------------------------------------- + 1. B(H 1,O 0) 1.0549 0.486801 + 2. B(H 2,O 0) 2.9667 0.000153 C + 3. B(H 2,H 1) 3.8599 0.000002 + 4. A(H 1,O 0,H 2) 142.7891 0.125418 + 5. A(O 0,H 1,H 2) 27.6977 0.099884 + 6. A(O 0,H 2,H 1) 9.5132 0.090754 + ----------------------------------------------------------------- + +Number of atoms .... 3 +Number of degrees of freedom .... 6 + + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 1 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + O 0.137161 -1.237919 -0.004254 + H 1.042603 -1.779151 -0.004254 + H -0.970333 1.514275 -0.004254 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 O 8.0000 0 15.999 0.259197 -2.339328 -0.008039 + 1 H 1.0000 0 1.008 1.970235 -3.362108 -0.008039 + 2 H 1.0000 0 1.008 -1.833663 2.861564 -0.008039 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + H 1 0 0 0.977935549789 0.00000000 0.00000000 + H 1 2 0 3.173333296206 137.61326365 0.00000000 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + H 1 0 0 1.848030365727 0.00000000 0.00000000 + H 1 2 0 5.996730861482 137.61326365 0.00000000 + +--------------------- +BASIS SET INFORMATION +--------------------- +There are 2 groups of distinct atoms + + Group 1 Type O : 18s5p2d contracted to 4s3p2d pattern {8811/311/11} + Group 2 Type H : 5s2p contracted to 3s2p pattern {311/11} + +Atom 0O basis set group => 1 +Atom 1H basis set group => 2 +Atom 2H basis set group => 2 + +------------------------- +BASIS SET IN INPUT FORMAT +------------------------- + + # Basis set for element : H + NewGTO H + S 3 + 1 13.0100000000 0.0334987264 + 2 1.9620000000 0.2348008012 + 3 0.4446000000 0.8136829579 + S 1 + 1 0.1220000000 1.0000000000 + S 1 + 1 0.0297400000 1.0000000000 + P 1 + 1 0.7270000000 1.0000000000 + P 1 + 1 0.1410000000 1.0000000000 + end; + + # Basis set for element : O + NewGTO O + S 8 + 1 11720.0000000000 0.0007096459 + 2 1759.0000000000 0.0054672723 + 3 400.8000000000 0.0278231186 + 4 113.7000000000 0.1047477397 + 5 37.0300000000 0.2829208464 + 6 13.2700000000 0.4484952387 + 7 5.0250000000 0.2708168852 + 8 1.0130000000 0.0154502916 + S 8 + 1 11720.0000000000 -0.0003144434 + 2 1759.0000000000 -0.0024821377 + 3 400.8000000000 -0.0123163554 + 4 113.7000000000 -0.0505389173 + 5 37.0300000000 -0.1393849033 + 6 13.2700000000 -0.3250774948 + 7 5.0250000000 -0.2298483076 + 8 1.0130000000 1.0953793468 + S 1 + 1 0.3023000000 1.0000000000 + S 1 + 1 0.0789600000 1.0000000000 + P 3 + 1 17.7000000000 0.0626791663 + 2 3.8540000000 0.3335365659 + 3 1.0460000000 0.7412396416 + P 1 + 1 0.2753000000 1.0000000000 + P 1 + 1 0.0685600000 1.0000000000 + D 1 + 1 1.1850000000 1.0000000000 + D 1 + 1 0.3320000000 1.0000000000 + end; + + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA STARTUP CALCULATIONS +------------------------------------------------------------------------------ +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021, v3 2022-2024 +------------------------------------------------------------------------------ + + +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 3 +Number of basis functions ... 47 +Number of shells ... 25 +Maximum angular momentum ... 2 +Integral batch strategy ... SHARK/LIBINT Hybrid +RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) +Printlevel ... 1 +Contraction scheme used ... PARTIAL GENERAL contraction +Prescreening option ... SCHWARTZ + Thresh ... 2.500e-11 + Tcut ... 2.500e-12 + Tpresel ... 2.500e-12 +Coulomb Range Separation ... NOT USED +Exchange Range Separation ... NOT USED +Multipole approximations ... NOT USED +Finite Nucleus Model ... NOT USED +CABS basis ... NOT available +Auxiliary Coulomb fitting basis ... NOT available +Auxiliary J/K fitting basis ... NOT available +Auxiliary Correlation fitting basis ... NOT available +Auxiliary 'external' fitting basis ... NOT available + +Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 25 +Save PGC pre-screening integrals ... done ( 0.0 sec) Dimension = 25 +Calculate PGC overlap integrals ... done ( 0.0 sec) Dimension = 19 +Calculating pre-screening integrals (ORCA) ... done ( 0.1 sec) Dimension = 19 +Check shell pair data ... done ( 0.0 sec) +Shell pair information +Shell pair cut-off parameter TPreSel ... 2.5e-12 +Total number of shell pairs ... 325 +Shell pairs after pre-screening ... 325 +Total number of primitive shell pairs ... 505 +Primitive shell pairs kept ... 470 + la=0 lb=0: 136 shell pairs + la=1 lb=0: 112 shell pairs + la=1 lb=1: 28 shell pairs + la=2 lb=0: 32 shell pairs + la=2 lb=1: 14 shell pairs + la=2 lb=2: 3 shell pairs + +Calculating one electron integrals ... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 5.577291069983 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 3.697e-03 +Time for diagonalization ... 0.000 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.001 sec +Total time needed ... 0.005 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit +Diffuse basis detected: some atoms will have their outermost + angular grid increased by 1. + +Total number of grid points ... 13617 +Total number of batches ... 215 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4539 + +--------------------- +SHARK GRID GENERATION +--------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit +Diffuse basis detected: some atoms will have their outermost + angular grid increased by 1. +Steep s-basis detected: some atoms will have their radial + grid points doubled. + +Total number of grid points ... 20179 +Total number of batches ... 317 +Average number of points per batch ... 63 +Average number of grid points per atom ... 6726 +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 0.3 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 11.4 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + ORCA GUESS + Start orbitals & Density for SCF / CASSCF +------------------------------------------------------------------------------- + +------------ +SCF SETTINGS +------------ +Hamiltonian: + Ab initio Hamiltonian Method .... Hartree-Fock(GTOs) + + +General Settings: + Integral files IntName .... ho-h_cas_aDZ_scanSA + Hartree-Fock type HFTyp .... CASSCF + Total Charge Charge .... 0 + Multiplicity Mult .... 1 + Number of Electrons NEL .... 10 + Basis Dimension Dim .... 41 + Nuclear Repulsion ENuc .... 5.5772910700 Eh + +--------------------- +INITIAL GUESS: MOREAD +--------------------- +Guess MOs are being read from file: ho-h_cas_aDZ_scanSA.gbw +Input Geometry matches current geometry (good) +Input basis set matches current basis set (good) +Occupation numbers will be reassigned to an Aufbau configuration +MOs were renormalized +Gram-Schmidt orthogonalization of all MOs with pivot on actives + ------------------ + INITIAL GUESS DONE ( 0.0 sec) + ------------------ + **** ENERGY FILE WAS UPDATED (ho-h_cas_aDZ_scanSA.en.tmp) **** +Finished Guess after 0.3 sec +Maximum memory used throughout the entire GUESS-calculation: 3.6 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + ORCA-CASSCF +------------------------------------------------------------------------------- + +Setting up the integral package ... Building the CAS space ... done (35 configurations for Mult=3) +Building the CAS space ... done (45 configurations for Mult=1) + +SYSTEM-SPECIFIC SETTINGS: +Number of active electrons ... 6 +Number of active orbitals ... 5 +Total number of electrons ... 10 +Total number of orbitals ... 41 + +Determined orbital ranges: + Internal 0 - 1 ( 2 orbitals) + Active 2 - 6 ( 5 orbitals) + External 7 - 40 ( 34 orbitals) +Number of rotation parameters ... 248 + +CI-STEP: +CI strategy ... General CI +Number of multiplicity blocks ... 2 +BLOCK 0 WEIGHT= 0.5000 + Multiplicity ... 3 + #(Configurations) ... 35 + #(CSFs) ... 45 + #(Roots) ... 1 + ROOT=0 WEIGHT= 0.500000 + +BLOCK 1 WEIGHT= 0.5000 + Multiplicity ... 1 + #(Configurations) ... 45 + #(CSFs) ... 50 + #(Roots) ... 2 + ROOT=0 WEIGHT= 0.250000 + ROOT=1 WEIGHT= 0.250000 + + PrintLevel ... 1 + N(GuessMat) ... 2048 + MaxDim(CI) ... 10 + MaxIter(CI) ... 64 + Energy Tolerance CI ... 2.50e-09 + Residual Tolerance CI ... 2.50e-09 + Shift(CI) ... 1.00e-04 + +INTEGRAL-TRANSFORMATION-STEP: + Algorithm ... EXACT + +ORBITAL-IMPROVEMENT-STEP: + Algorithm ... SuperCI(PT) + Default Parametrization ... CAYLEY + Act-Act rotations ... depends on algorithm used + + Note: SuperCI(PT) will ignore FreezeIE, FreezeAct and FreezeGrad. In general Default settings are encouraged. + In conjunction with ShiftUp, ShiftDn or GradScaling the performance of SuperCI(PT) is less optimal. + + MaxRot ... 2.00e-01 + Max. no of vectors (DIIS) ... 15 + DThresh (cut-off) metric ... 1.00e-06 + Switch step at gradient ... 3.00e-02 + Switch step at iteration ... 50 + Switch step to ... SuperCI(PT) + +SCF-SETTINGS: + Incremental ... on + RIJCOSX approximation ... off + RI-JK approximation ... off + AO integral handling ... DIRECT + Integral Neglect Thresh ... 2.50e-11 + Primitive cutoff TCut ... 2.50e-12 + Energy convergence tolerance ... 2.50e-08 + Orbital gradient convergence ... 2.50e-04 + Max. number of iterations ... 75 + + +FINAL ORBITALS: + Active Orbitals ... natural + Internal Orbitals ... canonical + External Orbitals ... canonical + +------------------ +CAS-SCF ITERATIONS +------------------ + + +MACRO-ITERATION 1: + --- Inactive Energy E0 = -64.76572018 Eh +CI-ITERATION 0: + -75.901386283 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.901238619 0.000000000000 ( 0.00) + -75.899647140 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + + <<<<<<<<<<<<<<<<<>>>>>>>>>>>>>>>>> + +BLOCK 0 MULT= 3 NROOTS= 1 +ROOT 0: E= -75.9013862827 Eh + 0.98053 [ 34]: 22110 + 0.01515 [ 3]: 02112 + +BLOCK 1 MULT= 1 NROOTS= 2 +ROOT 0: E= -75.9012386186 Eh + 0.98032 [ 43]: 22110 + 0.01515 [ 5]: 02112 +ROOT 1: E= -75.8996471404 Eh 0.043 eV 349.3 cm**-1 + 0.96988 [ 38]: 21210 + 0.01508 [ 2]: 01212 + 0.00917 [ 44]: 22200 + + <<<<<<<<<<<<<<<<<>>>>>>>>>>>>>>>>> + + E(CAS)= -75.900914581 Eh DE= 0.000000e+00 + --- Energy gap subspaces: Ext-Act = -0.530 Act-Int = 0.411 + N(occ)= 1.96682 1.75061 1.24986 0.99830 0.03441 + ||g|| = 1.048322e+00 Max(G)= -9.877708e-01 Rot=6,0 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.068652558 Max(X)(2,1) = -0.044280940 + --- SFit(Active Orbitals) + +MACRO-ITERATION 2: + --- Inactive Energy E0 = -64.74262127 Eh +CI-ITERATION 0: + -75.916138855 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.915935560 0.000000000000 ( 0.00) + -75.914535451 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.915687180 Eh DE= -1.477260e-02 + --- Energy gap subspaces: Ext-Act = -0.520 Act-Int = 0.380 + N(occ)= 1.96835 1.75083 1.24988 0.99835 0.03260 + ||g|| = 9.434092e-02 Max(G)= -5.062966e-02 Rot=6,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.027145501 Max(X)(2,1) = 0.019741504 + --- SFit(Active Orbitals) + +MACRO-ITERATION 3: + --- Inactive Energy E0 = -64.77338353 Eh +CI-ITERATION 0: + -75.916818390 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.916606226 0.000000000000 ( 0.00) + -75.915154531 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.916349384 Eh DE= -6.622045e-04 + --- Energy gap subspaces: Ext-Act = -0.521 Act-Int = 0.398 + N(occ)= 1.96806 1.75087 1.24988 0.99837 0.03281 + ||g|| = 4.893908e-02 Max(G)= -3.411665e-02 Rot=6,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.014044184 Max(X)(2,1) = 0.010506596 + --- SFit(Active Orbitals) + +MACRO-ITERATION 4: + --- Inactive Energy E0 = -64.79278299 Eh +CI-ITERATION 0: + -75.917095776 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.916880928 0.000000000000 ( 0.00) + -75.915429826 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.916625577 Eh DE= -2.761922e-04 + --- Energy gap subspaces: Ext-Act = -0.515 Act-Int = 0.411 + N(occ)= 1.96766 1.75093 1.24988 0.99839 0.03314 + ||g|| = 2.421950e-02 Max(G)= -1.632898e-02 Rot=6,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.011506245 Max(X)(2,1) = 0.009518883 + --- SFit(Active Orbitals) + +MACRO-ITERATION 5: + --- Inactive Energy E0 = -64.82939262 Eh +CI-ITERATION 0: + -75.917234630 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.917021029 0.000000000000 ( 0.00) + -75.915568436 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.916764681 Eh DE= -1.391045e-04 + --- Energy gap subspaces: Ext-Act = -0.503 Act-Int = 0.438 + N(occ)= 1.96669 1.75101 1.24988 0.99841 0.03401 + ||g|| = 6.231665e-03 Max(G)= -4.070512e-03 Rot=6,0 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.004718702 Max(X)(2,1) = 0.004051769 + --- SFit(Active Orbitals) + +MACRO-ITERATION 6: + --- Inactive Energy E0 = -64.84292853 Eh +CI-ITERATION 0: + -75.917240791 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.917026471 0.000000000000 ( 0.00) + -75.915579704 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.916771939 Eh DE= -7.258260e-06 + --- Energy gap subspaces: Ext-Act = -0.499 Act-Int = 0.449 + N(occ)= 1.96636 1.75103 1.24988 0.99842 0.03431 + ||g|| = 2.142439e-03 Max(G)= -1.007982e-03 Rot=34,2 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.000913381 Max(X)(2,1) = 0.000548920 + --- SFit(Active Orbitals) + +MACRO-ITERATION 7: + --- Inactive Energy E0 = -64.84412421 Eh +CI-ITERATION 0: + -75.917240652 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.917025889 0.000000000000 ( 0.00) + -75.915582918 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.916772528 Eh DE= -5.883971e-07 + --- Energy gap subspaces: Ext-Act = -0.500 Act-Int = 0.450 + N(occ)= 1.96637 1.75103 1.24988 0.99842 0.03430 + ||g|| = 6.988438e-04 Max(G)= -2.458914e-04 Rot=40,2 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.000470728 Max(X)(2,1) = 0.000303849 + --- SFit(Active Orbitals) + +MACRO-ITERATION 8: + --- Inactive Energy E0 = -64.84502480 Eh +CI-ITERATION 0: + -75.917240352 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.917025468 0.000000000000 ( 0.00) + -75.915584335 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.916772627 Eh DE= -9.903812e-08 + --- Energy gap subspaces: Ext-Act = -0.500 Act-Int = 0.451 + N(occ)= 1.96637 1.75103 1.24988 0.99842 0.03430 + ||g|| = 1.966767e-04 Max(G)= -1.227178e-04 Rot=6,1 + ---- THE CAS-SCF GRADIENT HAS CONVERGED ---- + --- FINALIZING ORBITALS --- + ---- DOING ONE FINAL ITERATION FOR PRINTING ---- + --- Canonicalize Internal Space + --- Canonicalize External Space + +MACRO-ITERATION 9: + --- Inactive Energy E0 = -64.84502480 Eh + --- All densities will be recomputed +CI-ITERATION 0: + -75.917240352 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.917025468 0.000000000000 ( 0.00) + -75.915584335 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.916772627 Eh DE= -1.053451e-10 + --- Energy gap subspaces: Ext-Act = -0.503 Act-Int = 0.450 + N(occ)= 1.96702 1.75127 1.24988 0.99840 0.03342 + ||g|| = 1.966767e-04 Max(G)= 1.230851e-04 Rot=6,1 +-------------- +CASSCF RESULTS +-------------- + +Final CASSCF energy : -75.916772627 Eh -2065.8004 eV + +---------------- +ORBITAL ENERGIES +---------------- + + NO OCC E(Eh) E(eV) + 0 2.0000 -20.636292 -561.5421 + 1 2.0000 -1.184741 -32.2384 + 2 1.9670 -0.734968 -19.9995 + 3 1.7513 -0.466216 -12.6864 + 4 1.2499 -0.321877 -8.7587 + 5 0.9984 -0.172403 -4.6913 + 6 0.0334 0.557544 15.1715 + 7 0.0000 0.054918 1.4944 + 8 0.0000 0.090276 2.4565 + 9 0.0000 0.194569 5.2945 + 10 0.0000 0.194792 5.3005 + 11 0.0000 0.247616 6.7380 + 12 0.0000 0.267902 7.2900 + 13 0.0000 0.322975 8.7886 + 14 0.0000 0.340374 9.2621 + 15 0.0000 0.383570 10.4375 + 16 0.0000 0.404162 10.9978 + 17 0.0000 0.463849 12.6220 + 18 0.0000 0.488179 13.2840 + 19 0.0000 0.796348 21.6697 + 20 0.0000 0.812899 22.1201 + 21 0.0000 0.978936 26.6382 + 22 0.0000 0.994868 27.0717 + 23 0.0000 1.108646 30.1678 + 24 0.0000 1.132148 30.8073 + 25 0.0000 1.247338 33.9418 + 26 0.0000 1.384958 37.6866 + 27 0.0000 1.388281 37.7770 + 28 0.0000 1.663888 45.2767 + 29 0.0000 1.818558 49.4855 + 30 0.0000 1.829068 49.7715 + 31 0.0000 1.894613 51.5550 + 32 0.0000 1.987215 54.0749 + 33 0.0000 2.050873 55.8071 + 34 0.0000 2.283347 62.1330 + 35 0.0000 2.778076 75.5953 + 36 0.0000 3.535741 96.2124 + 37 0.0000 3.542055 96.3842 + 38 0.0000 3.630430 98.7890 + 39 0.0000 3.651595 99.3649 + 40 0.0000 3.968540 107.9895 + + +--------------------------------------------- +CAS-SCF STATES FOR BLOCK 0 MULT= 3 NROOTS= 1 +--------------------------------------------- + +ROOT 0: E= -75.9172403524 Eh + 0.98156 [ 34]: 22110 + 0.01541 [ 3]: 02112 + + +--------------------------------------------- +CAS-SCF STATES FOR BLOCK 1 MULT= 1 NROOTS= 2 +--------------------------------------------- + +ROOT 0: E= -75.9170254680 Eh + 0.98131 [ 43]: 22110 + 0.01541 [ 5]: 02112 +ROOT 1: E= -75.9155843349 Eh 0.039 eV 316.3 cm**-1 + 0.96984 [ 38]: 21210 + 0.01526 [ 2]: 01212 + 0.01051 [ 44]: 22200 + + +----------------------------- +SA-CASSCF TRANSITION ENERGIES +------------------------------ + +LOWEST ROOT (ROOT 0 ,MULT 3) = -75.917240352 Eh -2065.813 eV + +STATE ROOT MULT DE/a.u. DE/eV DE/cm**-1 + 1: 0 1 0.000215 0.006 47.2 + 2: 1 1 0.001656 0.045 363.5 + + +-------------- +DENSITY MATRIX +-------------- + + 0 1 2 3 4 + 0 1.967025 -0.000000 -0.000000 -0.000000 0.000000 + 1 -0.000000 1.751273 0.000000 0.000000 -0.000000 + 2 -0.000000 0.000000 1.249882 0.000000 0.000000 + 3 -0.000000 0.000000 0.000000 0.998401 0.000000 + 4 0.000000 -0.000000 0.000000 0.000000 0.033420 +Trace of the electron density: 6.000000 +Extracting Spin-Density from 2-RDM (MULT=3) ... done +Extracting Spin-Density from 2-RDM (MULT=1) ... done + +------------------- +SPIN-DENSITY MATRIX +------------------- + + 0 1 2 3 4 + 0 0.000677 -0.000012 -0.000000 0.000461 0.020861 + 1 -0.000012 0.000347 -0.000000 -0.013033 0.000051 + 2 -0.000000 -0.000000 0.498594 0.000000 -0.000000 + 3 0.000461 -0.013033 0.000000 0.499646 -0.000333 + 4 0.020861 0.000051 -0.000000 -0.000333 0.000735 +Trace of the spin density: 1.000000 + +----------------- +ENERGY COMPONENTS +----------------- + +One electron energy : -115.573933683 Eh -3144.9266 eV +Two electron energy : 34.079869986 Eh 927.3604 eV +Nuclear repulsion energy : 5.577291070 Eh 151.7658 eV + ---------------- + -75.916772627 + +Kinetic energy : 75.754689704 Eh 2061.3899 eV +Potential energy : -151.671462331 Eh -4127.1903 eV +Virial ratio : -2.002139576 + ---------------- + -75.916772627 + +Core energy : -64.845024801 Eh -1764.5228 eV + + +---------------------------- +LOEWDIN ORBITAL-COMPOSITIONS +---------------------------- + + 0 1 2 3 4 5 + -20.63629 -1.18474 -0.73497 -0.46622 -0.32188 -0.17240 + 2.00000 2.00000 1.96702 1.75127 1.24988 0.99840 + -------- -------- -------- -------- -------- -------- + 0 O s 99.7 79.4 1.8 0.0 0.0 0.2 + 0 O pz 0.0 0.0 0.0 0.0 95.0 0.0 + 0 O px 0.0 5.2 48.1 24.7 0.0 0.3 + 0 O py 0.0 1.8 16.9 69.5 0.0 1.8 + 0 O dz2 0.0 0.0 0.4 0.0 0.0 0.0 + 0 O dx2y2 0.0 0.0 0.2 0.0 0.0 0.0 + 0 O dxy 0.0 0.0 0.8 0.0 0.0 0.0 + 1 H s 0.0 4.2 29.3 0.0 0.0 0.2 + 1 H pz 0.0 0.0 0.0 0.0 4.9 0.0 + 1 H px 0.2 6.7 1.7 1.4 0.0 0.0 + 1 H py 0.1 2.3 0.6 4.0 0.0 0.1 + 2 H s 0.0 0.1 0.0 0.2 0.0 97.3 + 2 H py 0.0 0.1 0.1 0.1 0.0 0.1 + + 6 7 8 9 10 11 + 0.55754 0.05492 0.09028 0.19457 0.19479 0.24762 + 0.03342 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 O s 6.3 0.4 0.1 0.0 0.6 0.9 + 0 O pz 0.0 0.0 0.0 89.5 0.0 0.0 + 0 O px 30.2 0.1 0.1 0.0 67.2 13.3 + 0 O py 10.8 0.7 0.1 0.0 19.6 58.3 + 0 O dz2 2.1 0.1 0.0 0.0 0.2 0.3 + 0 O dxz 0.0 0.0 0.0 0.1 0.0 0.0 + 0 O dx2y2 1.3 0.0 0.0 0.0 0.4 1.1 + 0 O dxy 4.6 0.2 0.0 0.0 0.2 1.0 + 1 H s 36.2 95.0 1.9 0.0 0.7 2.0 + 1 H pz 0.0 0.0 0.0 3.4 0.0 0.0 + 1 H px 6.3 0.7 0.1 0.0 1.0 1.4 + 1 H py 2.2 0.2 0.1 0.0 1.5 6.0 + 2 H s 0.0 2.4 95.5 0.0 0.0 1.3 + 2 H pz 0.0 0.0 0.0 6.9 0.0 0.0 + 2 H px 0.0 0.1 0.3 0.0 6.5 0.1 + 2 H py 0.0 0.2 1.8 0.0 2.1 14.4 + + 12 13 14 15 16 17 + 0.26790 0.32298 0.34037 0.38357 0.40416 0.46385 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 O s 77.1 0.0 6.0 2.3 0.0 4.8 + 0 O pz 0.0 3.5 0.0 0.0 9.5 0.0 + 0 O px 1.0 0.0 8.3 4.3 0.0 1.9 + 0 O py 0.4 0.0 0.4 1.4 0.0 4.0 + 0 O dz2 0.5 0.0 0.5 0.1 0.0 0.2 + 0 O dxz 0.0 0.7 0.0 0.0 5.4 0.0 + 0 O dyz 0.0 0.8 0.0 0.0 1.2 0.0 + 0 O dx2y2 0.5 0.0 0.0 4.7 0.0 0.3 + 0 O dxy 1.3 0.0 0.5 2.1 0.0 0.2 + 1 H s 1.2 0.0 1.2 0.2 0.0 3.9 + 1 H pz 0.0 17.4 0.0 0.0 68.6 0.0 + 1 H px 1.8 0.0 3.7 9.0 0.0 67.1 + 1 H py 0.4 0.0 1.9 39.3 0.0 3.4 + 2 H s 0.2 0.0 0.0 1.0 0.0 0.8 + 2 H pz 0.0 77.7 0.0 0.0 15.3 0.0 + 2 H px 10.4 0.0 72.2 0.0 0.0 6.8 + 2 H py 5.1 0.0 5.2 35.7 0.0 6.7 + + 18 19 20 21 22 23 + 0.48818 0.79635 0.81290 0.97894 0.99487 1.10865 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 O s 6.9 5.7 1.8 0.0 0.1 0.0 + 0 O pz 0.0 0.0 0.0 0.0 0.0 3.6 + 0 O px 3.1 1.7 0.3 0.0 0.1 0.0 + 0 O py 14.7 0.8 0.8 0.0 0.6 0.0 + 0 O dz2 0.7 5.7 2.7 0.0 68.2 0.0 + 0 O dxz 0.0 0.0 0.0 25.4 0.0 62.3 + 0 O dyz 0.0 0.0 0.0 74.4 0.0 21.2 + 0 O dx2y2 0.1 1.2 3.5 0.0 2.1 0.0 + 0 O dxy 0.3 7.1 0.3 0.0 24.3 0.0 + 1 H s 1.8 67.4 7.8 0.0 0.0 0.0 + 1 H pz 0.0 0.0 0.0 0.0 0.0 12.8 + 1 H px 2.7 1.3 0.1 0.0 0.1 0.0 + 1 H py 35.5 0.4 2.0 0.0 0.5 0.0 + 2 H s 4.4 8.3 80.1 0.0 3.3 0.0 + 2 H pz 0.0 0.0 0.0 0.2 0.0 0.0 + 2 H px 3.1 0.1 0.2 0.0 0.5 0.0 + 2 H py 26.6 0.2 0.5 0.0 0.4 0.0 + + 24 25 26 27 28 29 + 1.13215 1.24734 1.38496 1.38828 1.66389 1.81856 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 O s 0.2 2.3 0.0 0.0 29.5 0.0 + 0 O pz 0.0 0.0 95.3 0.0 0.0 0.1 + 0 O px 1.8 23.7 0.0 22.7 26.7 0.0 + 0 O py 0.7 6.4 0.0 72.5 8.0 0.0 + 0 O dz2 0.0 13.0 0.0 0.0 4.1 0.0 + 0 O dxz 0.0 0.0 0.9 0.0 0.0 0.2 + 0 O dyz 0.0 0.0 0.3 0.0 0.0 0.0 + 0 O dx2y2 69.9 4.3 0.0 0.7 3.0 0.0 + 0 O dxy 10.5 33.2 0.0 0.1 8.2 0.0 + 1 H s 0.3 11.8 0.0 0.0 15.3 0.0 + 1 H pz 0.0 0.0 3.5 0.0 0.0 2.0 + 1 H px 3.9 2.1 0.0 0.7 3.8 0.0 + 1 H py 9.1 0.9 0.0 2.1 0.1 0.0 + 2 H s 2.5 1.1 0.0 0.3 0.0 0.0 + 2 H pz 0.0 0.0 0.0 0.0 0.0 97.7 + 2 H px 0.2 0.0 0.0 0.1 1.2 0.0 + 2 H py 1.1 1.2 0.0 0.6 0.0 0.0 + + 30 31 32 33 34 35 + 1.82907 1.89461 1.98721 2.05087 2.28335 2.77808 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 O s 0.3 0.2 0.0 0.2 20.3 46.2 + 0 O pz 0.0 0.0 3.2 0.0 0.0 0.0 + 0 O px 0.2 0.1 0.0 0.3 4.3 8.2 + 0 O py 0.1 2.1 0.0 2.5 1.5 2.8 + 0 O dz2 0.0 0.1 0.0 0.2 0.8 5.8 + 0 O dxz 0.0 0.0 6.3 0.0 0.0 0.0 + 0 O dyz 0.0 0.0 2.4 0.0 0.0 0.0 + 0 O dx2y2 0.1 0.5 0.0 6.5 0.5 4.0 + 0 O dxy 0.5 0.1 0.0 2.6 1.8 13.2 + 1 H s 0.7 0.1 0.0 0.2 0.2 13.8 + 1 H pz 0.0 0.0 85.9 0.0 0.0 0.0 + 1 H px 0.0 2.5 0.0 19.7 51.4 4.3 + 1 H py 0.0 7.6 0.0 55.9 19.1 1.6 + 2 H s 0.0 0.2 0.0 0.7 0.0 0.0 + 2 H pz 0.0 0.0 2.1 0.0 0.0 0.0 + 2 H px 87.0 9.4 0.0 1.7 0.0 0.0 + 2 H py 11.1 77.1 0.0 9.5 0.0 0.0 + + 36 37 38 39 40 + 3.53574 3.54205 3.63043 3.65159 3.96854 + 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- + 0 O s 0.0 0.0 0.0 0.0 6.8 + 0 O pz 0.0 0.0 0.2 0.0 0.0 + 0 O px 0.0 0.0 0.0 0.1 2.1 + 0 O py 0.0 0.0 0.0 0.0 0.8 + 0 O dz2 0.0 75.1 0.0 0.2 18.9 + 0 O dxz 26.0 0.0 72.7 0.0 0.0 + 0 O dyz 74.0 0.0 25.6 0.0 0.0 + 0 O dx2y2 0.0 3.5 0.0 79.5 12.0 + 0 O dxy 0.0 21.2 0.0 18.7 46.9 + 1 H s 0.0 0.0 0.0 0.0 4.4 + 1 H pz 0.0 0.0 1.6 0.0 0.0 + 1 H px 0.0 0.0 0.0 0.3 6.0 + 1 H py 0.0 0.0 0.0 1.0 2.2 + +---------------------------- +LOEWDIN REDUCED ACTIVE MOs +---------------------------- + + 0 1 2 3 4 5 + -20.63629 -1.18474 -0.73497 -0.46622 -0.32188 -0.17240 + 2.00000 2.00000 1.96702 1.75127 1.24988 0.99840 + -------- -------- -------- -------- -------- -------- + 0 O s 99.7 79.4 1.8 0.0 0.0 0.2 + 0 O pz 0.0 0.0 0.0 0.0 95.0 0.0 + 0 O px 0.0 5.2 48.1 24.7 0.0 0.3 + 0 O py 0.0 1.8 16.9 69.5 0.0 1.8 + 1 H s 0.0 4.2 29.3 0.0 0.0 0.2 + 1 H px 0.2 6.7 1.7 1.4 0.0 0.0 + 2 H s 0.0 0.1 0.0 0.2 0.0 97.3 + + 6 7 8 9 10 11 + 0.55754 0.05492 0.09028 0.19457 0.19479 0.24762 + 0.03342 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 O s 6.3 0.4 0.1 0.0 0.6 0.9 + 0 O pz 0.0 0.0 0.0 89.5 0.0 0.0 + 0 O px 30.2 0.1 0.1 0.0 67.2 13.3 + 0 O py 10.8 0.7 0.1 0.0 19.6 58.3 + 1 H s 36.2 95.0 1.9 0.0 0.7 2.0 + 1 H px 6.3 0.7 0.1 0.0 1.0 1.4 + 1 H py 2.2 0.2 0.1 0.0 1.5 6.0 + 2 H s 0.0 2.4 95.5 0.0 0.0 1.3 + 2 H pz 0.0 0.0 0.0 6.9 0.0 0.0 + 2 H px 0.0 0.1 0.3 0.0 6.5 0.1 + 2 H py 0.0 0.2 1.8 0.0 2.1 14.4 + +------------------------------------------------------------------------------ + ORCA POPULATION ANALYSIS +------------------------------------------------------------------------------ +Input electron density ... ho-h_cas_aDZ_scanSA.scfp +Input spin density ... ho-h_cas_aDZ_scanSA.scfr +BaseName (.gbw .S,...) ... ho-h_cas_aDZ_scanSA + + ******************************** + * MULLIKEN POPULATION ANALYSIS * + ******************************** + +------------------------------------------ +MULLIKEN ATOMIC CHARGES AND SPIN DENSITIES +------------------------------------------ + 0 O : -0.251832 0.516656 + 1 H : 0.256114 -0.018351 + 2 H : -0.004282 0.501695 +Sum of atomic charges : -0.0000000 +Sum of atomic spin densities: 1.0000000 + +--------------------------------------------------- +MULLIKEN REDUCED ORBITAL CHARGES AND SPIN DENSITIES +--------------------------------------------------- +CHARGE + 0 O s : 3.953463 s : 3.953463 + pz : 1.239101 p : 4.295008 + px : 1.434140 + py : 1.621766 + dz2 : 0.000217 d : 0.003362 + dxz : 0.000821 + dyz : 0.000287 + dx2y2 : 0.001295 + dxy : 0.000742 + 1 H s : 0.686050 s : 0.686050 + pz : 0.009675 p : 0.057835 + px : 0.025314 + py : 0.022847 + 2 H s : 1.003443 s : 1.003443 + pz : -0.000003 p : 0.000839 + px : 0.000113 + py : 0.000728 + +SPIN + 0 O s : 0.002751 s : 0.002751 + pz : 0.494294 p : 0.513438 + px : 0.014875 + py : 0.004269 + dz2 : -0.000003 d : 0.000467 + dxz : 0.000327 + dyz : 0.000115 + dx2y2 : 0.000004 + dxy : 0.000025 + 1 H s : -0.022434 s : -0.022434 + pz : 0.003859 p : 0.004083 + px : 0.000155 + py : 0.000069 + 2 H s : 0.501631 s : 0.501631 + pz : -0.000001 p : 0.000064 + px : 0.000005 + py : 0.000060 + + + ******************************* + * LOEWDIN POPULATION ANALYSIS * + ******************************* + +----------------------------------------- +LOEWDIN ATOMIC CHARGES AND SPIN DENSITIES +----------------------------------------- + 0 O : 0.054214 0.497806 + 1 H : -0.068269 0.014370 + 2 H : 0.014055 0.487823 + +-------------------------------------------------- +LOEWDIN REDUCED ORBITAL CHARGES AND SPIN DENSITIES +-------------------------------------------------- +CHARGE + 0 O s : 3.621991 s : 3.621991 + pz : 1.187927 p : 4.292081 + px : 1.496687 + py : 1.607466 + dz2 : 0.007937 d : 0.031714 + dxz : 0.000195 + dyz : 0.000068 + dx2y2 : 0.005416 + dxy : 0.018097 + 1 H s : 0.677070 s : 0.677070 + pz : 0.061583 p : 0.391199 + px : 0.198006 + py : 0.131609 + 2 H s : 0.978827 s : 0.978827 + pz : 0.000108 p : 0.007118 + px : 0.001241 + py : 0.005769 + +SPIN + 0 O s : 0.001579 s : 0.001579 + pz : 0.473880 p : 0.497161 + px : 0.011329 + py : 0.011952 + dz2 : -0.000252 d : -0.000933 + dxz : 0.000078 + dyz : 0.000027 + dx2y2 : -0.000138 + dxy : -0.000649 + 1 H s : -0.012059 s : -0.012059 + pz : 0.024566 p : 0.026429 + px : 0.001215 + py : 0.000647 + 2 H s : 0.487376 s : 0.487376 + pz : 0.000043 p : 0.000447 + px : 0.000048 + py : 0.000356 + + + ***************************** + * MAYER POPULATION ANALYSIS * + ***************************** + + NA - Mulliken gross atomic population + ZA - Total nuclear charge + QA - Mulliken gross atomic charge + VA - Mayer's total valence + BVA - Mayer's bonded valence + FA - Mayer's free valence + + ATOM NA ZA QA VA BVA FA + 0 O 8.2518 8.0000 -0.2518 2.2550 0.8322 1.4228 + 1 H 0.7439 1.0000 0.2561 0.9086 0.8329 0.0757 + 2 H 1.0043 1.0000 -0.0043 1.0014 -0.0019 1.0033 + + Mayer bond orders larger than 0.100000 +B( 0-O , 1-H ) : 0.8335 + +------------------ +MOLECULAR ORBITALS +------------------ + 0 1 2 3 4 5 + -20.63629 -1.18474 -0.73497 -0.46622 -0.32188 -0.17240 + 2.00000 2.00000 1.96702 1.75127 1.24988 0.99840 + -------- -------- -------- -------- -------- -------- + 0O 1s 1.001248 -0.000337 -0.001506 -0.000017 0.000000 -0.000223 + 0O 2s 0.001347 0.492334 -0.073680 -0.000114 -0.000000 -0.012171 + 0O 3s -0.006851 0.552504 0.031028 0.000327 -0.000000 -0.020741 + 0O 4s -0.003102 0.069023 0.024877 0.002248 -0.000000 -0.010901 + 0O 1pz 0.000000 0.000000 0.000000 0.000009 0.670420 -0.000000 + 0O 1px 0.000102 -0.133359 -0.434184 -0.335307 0.000005 -0.008342 + 0O 1py -0.000059 0.078548 0.257471 -0.563051 0.000008 -0.042086 + 0O 2pz 0.000000 0.000000 0.000000 0.000006 0.447792 -0.000000 + 0O 2px -0.002426 -0.093328 -0.220443 -0.231049 0.000003 -0.006199 + 0O 2py 0.001436 0.055119 0.130230 -0.388257 0.000005 -0.030492 + 0O 3pz 0.000000 0.000000 0.000000 0.000001 0.045614 -0.000000 + 0O 3px -0.001120 0.003522 -0.027802 -0.029296 0.000000 0.002159 + 0O 3py 0.000795 -0.004204 0.019080 -0.050847 0.000001 -0.010447 + 0O 1dz2 -0.000141 0.000376 0.010569 0.000008 -0.000000 -0.000779 + 0O 1dxz -0.000000 -0.000000 0.000000 0.000000 0.009369 -0.000000 + 0O 1dyz -0.000000 -0.000000 0.000000 -0.000000 -0.005566 -0.000000 + 0O 1dx2y2 -0.000006 -0.000476 -0.008589 -0.009111 0.000000 -0.000888 + 0O 1dxy 0.000013 0.000815 0.015912 -0.004941 0.000000 -0.001072 + 0O 2dz2 0.000237 0.003607 -0.004923 0.000023 -0.000000 0.000401 + 0O 2dxz -0.000000 -0.000000 0.000000 0.000000 0.015192 -0.000000 + 0O 2dyz -0.000000 -0.000000 0.000000 -0.000000 -0.008942 0.000000 + 0O 2dx2y2 -0.000210 -0.004512 0.003975 -0.014221 0.000000 -0.000147 + 0O 2dxy 0.000387 0.008225 -0.007844 -0.007868 0.000000 -0.000093 + 1H 1s 0.000018 0.017842 -0.431204 0.000534 0.000000 0.012425 + 1H 2s 0.005551 -0.081462 -0.076080 -0.002001 0.000000 0.006532 + 1H 3s 0.000501 -0.005943 0.001735 -0.001261 0.000000 -0.000480 + 1H 1pz 0.000000 0.000000 0.000000 0.000000 0.017762 -0.000000 + 1H 1px 0.000169 -0.014038 0.044951 -0.010631 0.000000 -0.001152 + 1H 1py -0.000086 0.008209 -0.026734 -0.017682 0.000000 -0.001331 + 1H 2pz -0.000000 -0.000000 0.000000 0.000000 0.005949 -0.000000 + 1H 2px -0.002196 0.010370 -0.016929 -0.005483 0.000000 0.000143 + 1H 2py 0.001245 -0.005118 0.008744 -0.010584 0.000000 0.001072 + 2H 1s -0.000002 0.000503 0.002701 -0.020214 0.000001 0.589178 + 2H 2s -0.000067 0.001166 -0.001754 -0.014749 0.000001 0.491983 + 2H 3s -0.000179 0.000773 -0.004292 0.001275 0.000000 0.021506 + 2H 1pz 0.000000 0.000000 -0.000000 0.000000 0.000172 0.000000 + 2H 1px -0.000009 0.000263 0.000094 -0.000464 0.000000 -0.000531 + 2H 1py -0.000015 -0.000294 -0.001118 0.000783 -0.000000 0.001558 + 2H 2pz -0.000000 -0.000000 0.000000 -0.000000 -0.000076 0.000000 + 2H 2px 0.000035 0.000167 0.000860 -0.000532 0.000000 -0.001246 + 2H 2py 0.000084 -0.002484 0.001334 0.001328 -0.000000 0.005819 + 6 7 8 9 10 11 + 0.55754 0.05492 0.09028 0.19457 0.19479 0.24762 + 0.03342 0.00000 0.00000 0.00000 0.00000 0.00000 + 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1pz 0.002980 0.000000 -0.098085 -0.000001 -0.000000 + 1H 1px 0.000000 0.003145 -0.000000 0.022814 0.861474 + 1H 1py -0.000000 0.029756 -0.000001 0.078831 -0.520479 + 1H 2pz -0.006406 -0.000000 0.394623 0.000003 0.000000 + 1H 2px 0.000000 -0.020944 0.000002 -0.226846 0.498935 + 1H 2py -0.000000 -0.061574 0.000002 -0.293161 -0.300582 + 2H 1s -0.000000 0.029140 0.000000 -0.042947 -0.028291 + 2H 2s 0.000000 -0.070791 -0.000000 0.068988 0.040888 + 2H 3s 0.000000 -0.022494 0.000000 -0.005697 -0.013414 + 2H 1pz 0.018097 0.000000 0.004731 0.000000 -0.000000 + 2H 1px -0.000000 0.023573 0.000000 -0.011919 0.003679 + 2H 1py 0.000000 -0.020023 -0.000000 0.039560 0.028404 + 2H 2pz -0.029378 -0.000000 0.003636 0.000000 0.000000 + 2H 2px -0.000000 -0.050940 -0.000000 0.021014 -0.008798 + 2H 2py -0.000000 0.062364 0.000001 -0.091769 -0.050124 + + + +------------------------------------------------------------- + Forming the transition density ... done in 0.0 sec +------------------------------------------------------------- +Memory for address arrays ... done +Make address arrays ... done +Memory for buffers ... done +Setting up spin-function prototypes ... (MAXOPEN=4) 2 4 6 done +Trivial cases - DOMO's ... done ( 0.0 MB) +Number of open shells ... 2 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Number of open shells ... 4 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Coupling container construction done +Memory for address arrays ... done +Make address arrays ... done +Memory for buffers ... done +Setting up spin-function prototypes ... (MAXOPEN=4) 0 2 4 6 done +Trivial cases - DOMO's ... done ( 0.0 MB) +Number of open shells ... 0 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Number of open shells ... 2 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Number of open shells ... 4 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Coupling container construction done + +-------------- +CASSCF TIMINGS +-------------- + +Total time ... 6.4 sec +Sum of individual times ... 6.0 sec ( 93.8%) + +Calculation of AO operators + F(Core) operator ... 0.1 sec ( 1.2%) + G(Act) operator ... 0.1 sec ( 1.7%) +Calculation of MO transformed quantities + J(MO) operators ... 2.6 sec ( 40.7%) + AO->MO one electron integrals ... 0.0 sec ( 0.0%) +Configuration interaction steps + CI-setup phase ... 0.2 sec ( 3.3%) + CI-solution phase ... 2.9 sec ( 45.3%) + Generation of densities ... 0.0 sec ( 0.2%) +Orbital improvement steps + Orbital gradient ... 0.0 sec ( 0.1%) + O(1) converger ... 0.1 sec ( 1.1%) +CPCM steps + Total CPCM time ... 0.0 sec ( 0.1%) +Properties ... 0.0 sec ( 0.1%) + SOC integral calculation ... 0.0 sec ( 0.0%) + SSC RMEs (incl. integrals) ... 0.0 sec ( 0.0%) + SOC RMEs ... 0.0 sec ( 0.0%) + +Maximum memory used throughout the entire CASSCF-calculation: 30.8 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +------------------------------------------------------------------------------ + ORCA PROPERTY INTEGRAL CALCULATIONS +------------------------------------------------------------------------------ + +GBWName ... ho-h_cas_aDZ_scanSA.gbw +Number of atoms ... 3 +Number of basis functions ... 47 +Max core memory ... 2000 MB + +Dipole integrals ... YES +Quadrupole integrals ... NO +Linear momentum integrals ... NO +Angular momentum integrals ... YES +Higher moments length integrals ... NO +Higher moments velocity integrals ... NO +Kinetic energy integrals ... NO +GIAO right hand sides ... NO +GIAO dipole derivative integrals ... NO +SOC integrals ... NO +EPR diamagnetic integrals (GIAO) ... NO +EPR gauge integrals ... NO +Field gradient integrals ... NO ( 0 nuclei) +Spin-dipole/Fermi contact integrals ... NO ( 0 nuclei) +Contact density integrals ... NO ( 0 nuclei) +Nucleus-orbit integrals ... NO ( 0 nuclei) +Geometric perturbations ... NO ( 3 nuclei) + +Choice of electric origin ... Center of mass +Position of electric origin ... ( 0.2378, -2.1055, -0.0080) +Choice of magnetic origin ... GIAO +Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) + +Calculating integrals ... Electric Dipole (Length) done ( 0.0 sec) +Calculating integrals ... Angular Momentum (ElOri) done ( 0.0 sec) + +Property integrals calculated in 0.0 sec + +Maximum memory used throughout the entire PROPINT-calculation: 3.7 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + ORCA-CASSCF +------------------------------------------------------------------------------- + +Setting up the integral package ... done + + +========================================== +CASSCF UV, CD spectra and dipole moments +========================================== +Calculating Transition_Moments ... + +-------------- +CASSCF TIMINGS +-------------- + +Total time ... 0.1 sec +Sum of individual times ... 0.1 sec ( 94.7%) + +Calculation of AO operators +Calculation of MO transformed quantities +Configuration interaction steps + CI-setup phase ... 0.1 sec ( 94.7%) +Orbital improvement steps + +Maximum memory used throughout the entire CASSCF-calculation: 25.3 MB + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -75.916772626949 +------------------------- -------------------- + + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) +Two-electron gradient (SHARK) ... done ( 0.0 sec) + +WARNING: THERE ARE 3 CONSTRAINED CARTESIAN COORDINATES + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 O : -0.045313807 0.027659319 -0.000000001 + 2 H : 0.045115868 -0.027078166 0.000000001 + 3 H : 0.000197939 -0.000581154 0.000000000 + +Difference to translation invariance: + : -0.0000000000 0.0000000000 0.0000000000 + +Difference to rotation invariance: + : 0.0000000011 -0.0000000008 -0.0000013331 + +Norm of the Cartesian gradient ... 0.0747490774 +RMS gradient ... 0.0249163591 +MAX gradient ... 0.0453138070 + +------- +TIMINGS +------- + +Total SCF gradient time .... 0.024 sec + +Densities .... 0.002 sec ( 6.6%) +One electron gradient .... 0.004 sec ( 18.5%) +Two electron gradient .... 0.017 sec ( 68.5%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 11.5 MB +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (2022 redundants) done +Validating the new internal coordinates .... (2022 redundants) done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 3 +Number of internal coordinates .... 6 +Current Energy .... -75.916772627 Eh +Current gradient norm .... 0.074749077 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.300 +Evaluating the initial hessian .... (Almloef) done +Projecting the Hessian .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.983859239 +Lowest eigenvalues of augmented Hessian: + -0.007277516 0.072303403 0.270830825 1000.000000000 1000.000000000 +Length of the computed step .... 0.181879797 +The final length of the internal step .... 0.181879797 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0742521162 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0359820712 RMS(Int)= 0.0742397163 +Imposing constraints: + Iter 0: RMS(Cart)= 0.0000017562 RMS(Int)= 0.0000032274 +CONVERGED +done +Storing new coordinates .... done + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + RMS gradient 0.0175187256 0.0001000000 NO + MAX gradient 0.0350387920 0.0003000000 NO + RMS step 0.0742521162 0.0020000000 NO + MAX step 0.1383276263 0.0040000000 NO + ........................................................ + Max(Bonds) 0.0732 Max(Angles) 0.58 + Max(Dihed) 0.00 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(H 1,O 0) 1.0549 0.040340 -0.0732 0.9817 + 2. B(H 2,O 0) 2.9667 -0.014164 0.0000 2.9667 C + 3. B(H 2,H 1) 3.8599 0.013770 -0.0621 3.7977 + 4. A(H 1,O 0,H 2) 142.79 -0.008611 0.31 143.10 + 5. A(O 0,H 1,H 2) 27.70 0.003636 0.27 27.97 + 6. A(O 0,H 2,H 1) 9.51 0.004975 -0.58 8.93 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 6.824 %) +Internal coordinates : 0.000 s ( 0.500 %) +B/P matrices and projection : 0.000 s ( 3.323 %) +Hessian update/contruction : 0.001 s (47.588 %) +Making the step : 0.000 s ( 1.179 %) +Converting the step to Cartesian: 0.000 s ( 1.286 %) +Storing new data : 0.001 s (18.042 %) +Checking convergence : 0.000 s ( 0.036 %) +Final printing : 0.001 s (21.115 %) +Total time : 0.003 s + +Time for energy+gradient : 14.726 s +Time for complete geometry iter : 16.043 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 2 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + O 0.163766 -1.248328 -0.004254 + H 1.006822 -1.751256 -0.004254 + H -0.961156 1.496789 -0.004254 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 O 8.0000 0 15.999 0.309472 -2.358998 -0.008039 + 1 H 1.0000 0 1.008 1.902618 -3.309395 -0.008039 + 2 H 1.0000 0 1.008 -1.816321 2.828520 -0.008039 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + H 1 0 0 0.981672768636 0.00000000 0.00000000 + H 1 2 0 2.966666618111 143.10169025 0.00000000 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + H 1 0 0 1.855092685851 0.00000000 0.00000000 + H 1 2 0 5.606187438875 143.10169025 0.00000000 + + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021, v3 2022-2024 +------------------------------------------------------------------------------ + + +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 3 +Number of basis functions ... 47 +Number of shells ... 25 +Maximum angular momentum ... 2 +Integral batch strategy ... SHARK/LIBINT Hybrid +RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) +Printlevel ... 1 +Contraction scheme used ... PARTIAL GENERAL contraction +Prescreening option ... SCHWARTZ + Thresh ... 2.500e-11 + Tcut ... 2.500e-12 + Tpresel ... 2.500e-12 +Coulomb Range Separation ... NOT USED +Exchange Range Separation ... NOT USED +Multipole approximations ... NOT USED +Finite Nucleus Model ... NOT USED +CABS basis ... NOT available +Auxiliary Coulomb fitting basis ... NOT available +Auxiliary J/K fitting basis ... NOT available +Auxiliary Correlation fitting basis ... NOT available +Auxiliary 'external' fitting basis ... NOT available + +Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 25 +Save PGC pre-screening integrals ... done ( 0.0 sec) Dimension = 25 +Calculate PGC overlap integrals ... done ( 0.0 sec) Dimension = 19 +Calculating pre-screening integrals (ORCA) ... done ( 0.1 sec) Dimension = 19 +Check shell pair data ... done ( 0.0 sec) +Shell pair information +Shell pair cut-off parameter TPreSel ... 2.5e-12 +Total number of shell pairs ... 325 +Shell pairs after pre-screening ... 325 +Total number of primitive shell pairs ... 505 +Primitive shell pairs kept ... 473 + la=0 lb=0: 136 shell pairs + la=1 lb=0: 112 shell pairs + la=1 lb=1: 28 shell pairs + la=2 lb=0: 32 shell pairs + la=2 lb=1: 14 shell pairs + la=2 lb=2: 3 shell pairs + +Calculating one electron integrals ... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 5.878788232220 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 3.178e-03 +Time for diagonalization ... 0.000 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.001 sec +Total time needed ... 0.005 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit +Diffuse basis detected: some atoms will have their outermost + angular grid increased by 1. + +Total number of grid points ... 13614 +Total number of batches ... 215 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4538 + +--------------------- +SHARK GRID GENERATION +--------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit +Diffuse basis detected: some atoms will have their outermost + angular grid increased by 1. +Steep s-basis detected: some atoms will have their radial + grid points doubled. + +Total number of grid points ... 20176 +Total number of batches ... 317 +Average number of points per batch ... 63 +Average number of grid points per atom ... 6725 +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 0.3 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 11.4 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +Occupation numbers will be reassigned to an Aufbau configuration + **** ENERGY FILE WAS UPDATED (ho-h_cas_aDZ_scanSA.en.tmp) **** +Finished Guess after 0.3 sec +Maximum memory used throughout the entire GUESS-calculation: 3.6 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + ORCA-CASSCF +------------------------------------------------------------------------------- + +Setting up the integral package ... Building the CAS space ... done (35 configurations for Mult=3) +Building the CAS space ... done (45 configurations for Mult=1) + +SYSTEM-SPECIFIC SETTINGS: +Number of active electrons ... 6 +Number of active orbitals ... 5 +Total number of electrons ... 10 +Total number of orbitals ... 41 + +Determined orbital ranges: + Internal 0 - 1 ( 2 orbitals) + Active 2 - 6 ( 5 orbitals) + External 7 - 40 ( 34 orbitals) +Number of rotation parameters ... 248 + +CI-STEP: +CI strategy ... General CI +Number of multiplicity blocks ... 2 +BLOCK 0 WEIGHT= 0.5000 + Multiplicity ... 3 + #(Configurations) ... 35 + #(CSFs) ... 45 + #(Roots) ... 1 + ROOT=0 WEIGHT= 0.500000 + +BLOCK 1 WEIGHT= 0.5000 + Multiplicity ... 1 + #(Configurations) ... 45 + #(CSFs) ... 50 + #(Roots) ... 2 + ROOT=0 WEIGHT= 0.250000 + ROOT=1 WEIGHT= 0.250000 + + PrintLevel ... 1 + N(GuessMat) ... 2048 + MaxDim(CI) ... 10 + MaxIter(CI) ... 64 + Energy Tolerance CI ... 2.50e-09 + Residual Tolerance CI ... 2.50e-09 + Shift(CI) ... 1.00e-04 + +INTEGRAL-TRANSFORMATION-STEP: + Algorithm ... EXACT + +ORBITAL-IMPROVEMENT-STEP: + Algorithm ... SuperCI(PT) + Default Parametrization ... CAYLEY + Act-Act rotations ... depends on algorithm used + + Note: SuperCI(PT) will ignore FreezeIE, FreezeAct and FreezeGrad. In general Default settings are encouraged. + In conjunction with ShiftUp, ShiftDn or GradScaling the performance of SuperCI(PT) is less optimal. + + MaxRot ... 2.00e-01 + Max. no of vectors (DIIS) ... 15 + DThresh (cut-off) metric ... 1.00e-06 + Switch step at gradient ... 3.00e-02 + Switch step at iteration ... 50 + Switch step to ... SuperCI(PT) + +SCF-SETTINGS: + Incremental ... on + RIJCOSX approximation ... off + RI-JK approximation ... off + AO integral handling ... DIRECT + Integral Neglect Thresh ... 2.50e-11 + Primitive cutoff TCut ... 2.50e-12 + Energy convergence tolerance ... 2.50e-08 + Orbital gradient convergence ... 2.50e-04 + Max. number of iterations ... 75 + + +FINAL ORBITALS: + Active Orbitals ... natural + Internal Orbitals ... canonical + External Orbitals ... canonical + +------------------ +CAS-SCF ITERATIONS +------------------ + + +MACRO-ITERATION 1: + --- Inactive Energy E0 = -64.65967929 Eh +CI-ITERATION 0: + -75.906519500 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.906311500 0.000000000000 ( 0.00) + -75.905042406 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + + <<<<<<<<<<<<<<<<<>>>>>>>>>>>>>>>>> + +BLOCK 0 MULT= 3 NROOTS= 1 +ROOT 0: E= -75.9065195004 Eh + 0.98569 [ 34]: 22110 + 0.01187 [ 3]: 02112 + +BLOCK 1 MULT= 1 NROOTS= 2 +ROOT 0: E= -75.9063115003 Eh + 0.98545 [ 43]: 22110 + 0.01187 [ 5]: 02112 +ROOT 1: E= -75.9050424063 Eh 0.035 eV 278.5 cm**-1 + 0.97382 [ 38]: 21210 + 0.01173 [ 2]: 01212 + 0.01055 [ 44]: 22200 + + <<<<<<<<<<<<<<<<<>>>>>>>>>>>>>>>>> + + E(CAS)= -75.906098227 Eh DE= 0.000000e+00 + --- Energy gap subspaces: Ext-Act = -0.581 Act-Int = 0.406 + N(occ)= 1.97467 1.75132 1.24991 0.99844 0.02566 + ||g|| = 1.006818e+00 Max(G)= -9.451202e-01 Rot=6,0 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.069535148 Max(X)(2,1) = 0.048985415 + --- SFit(Active Orbitals) + +MACRO-ITERATION 2: + --- Inactive Energy E0 = -64.71869117 Eh +CI-ITERATION 0: + -75.920396766 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.920180431 0.000000000000 ( 0.00) + -75.918627833 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.919900449 Eh DE= -1.380222e-02 + --- Energy gap subspaces: Ext-Act = -0.600 Act-Int = 0.446 + N(occ)= 1.97438 1.75127 1.24990 0.99845 0.02600 + ||g|| = 9.714626e-02 Max(G)= -4.746624e-02 Rot=6,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.029929360 Max(X)(2,1) = -0.021781799 + --- SFit(Active Orbitals) + +MACRO-ITERATION 3: + --- Inactive Energy E0 = -64.68956357 Eh +CI-ITERATION 0: + -75.921009796 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.920792899 0.000000000000 ( 0.00) + -75.919328794 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.920535321 Eh DE= -6.348722e-04 + --- Energy gap subspaces: Ext-Act = -0.600 Act-Int = 0.429 + N(occ)= 1.97455 1.75127 1.24990 0.99845 0.02583 + ||g|| = 5.177883e-02 Max(G)= -3.427550e-02 Rot=6,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.013782973 Max(X)(2,1) = -0.010507882 + --- SFit(Active Orbitals) + +MACRO-ITERATION 4: + --- Inactive Energy E0 = -64.67214218 Eh +CI-ITERATION 0: + -75.921265638 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.921048261 0.000000000000 ( 0.00) + -75.919608839 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.920797094 Eh DE= -2.617729e-04 + --- Energy gap subspaces: Ext-Act = -0.607 Act-Int = 0.418 + N(occ)= 1.97480 1.75127 1.24990 0.99845 0.02559 + ||g|| = 2.749384e-02 Max(G)= -1.805934e-02 Rot=6,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.011985912 Max(X)(2,1) = -0.010131908 + --- SFit(Active Orbitals) + +MACRO-ITERATION 5: + --- Inactive Energy E0 = -64.64045804 Eh +CI-ITERATION 0: + -75.921404126 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.921186406 0.000000000000 ( 0.00) + -75.919752552 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.920936802 Eh DE= -1.397084e-04 + --- Energy gap subspaces: Ext-Act = -0.620 Act-Int = 0.394 + N(occ)= 1.97524 1.75127 1.24990 0.99845 0.02514 + ||g|| = 9.730991e-03 Max(G)= -4.076955e-03 Rot=6,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.006775525 Max(X)(2,1) = -0.006066964 + --- SFit(Active Orbitals) + +MACRO-ITERATION 6: + --- Inactive Energy E0 = -64.61775166 Eh +CI-ITERATION 0: + -75.921422724 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.921205143 0.000000000000 ( 0.00) + -75.919776538 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.920956782 Eh DE= -1.997992e-05 + --- Energy gap subspaces: Ext-Act = -0.626 Act-Int = 0.377 + N(occ)= 1.97550 1.75128 1.24990 0.99845 0.02488 + ||g|| = 3.302697e-03 Max(G)= -2.325383e-03 Rot=6,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.001576379 Max(X)(2,1) = -0.001382837 + --- SFit(Active Orbitals) + +MACRO-ITERATION 7: + --- Inactive Energy E0 = -64.61198920 Eh +CI-ITERATION 0: + -75.921425281 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.921207612 0.000000000000 ( 0.00) + -75.919775750 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.920958481 Eh DE= -1.698729e-06 + --- Energy gap subspaces: Ext-Act = -0.627 Act-Int = 0.373 + N(occ)= 1.97555 1.75128 1.24990 0.99845 0.02482 + ||g|| = 7.842961e-04 Max(G)= -3.930960e-04 Rot=6,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.000509863 Max(X)(2,1) = -0.000316239 + --- SFit(Active Orbitals) + +MACRO-ITERATION 8: + --- Inactive Energy E0 = -64.61080639 Eh +CI-ITERATION 0: + -75.921425677 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.921208008 0.000000000000 ( 0.00) + -75.919774983 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.920958586 Eh DE= -1.051794e-07 + --- Energy gap subspaces: Ext-Act = -0.627 Act-Int = 0.372 + N(occ)= 1.97555 1.75128 1.24990 0.99845 0.02482 + ||g|| = 2.094279e-04 Max(G)= -1.091029e-04 Rot=6,1 + ---- THE CAS-SCF GRADIENT HAS CONVERGED ---- + --- FINALIZING ORBITALS --- + ---- DOING ONE FINAL ITERATION FOR PRINTING ---- + --- Canonicalize Internal Space + --- Canonicalize External Space + +MACRO-ITERATION 9: + --- Inactive Energy E0 = -64.61080639 Eh + --- All densities will be recomputed +CI-ITERATION 0: + -75.921425677 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.921208008 0.000000000000 ( 0.00) + -75.919774983 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.920958586 Eh DE= -3.774403e-11 + --- Energy gap subspaces: Ext-Act = -0.628 Act-Int = 0.372 + N(occ)= 1.97571 1.75128 1.24990 0.99845 0.02466 + ||g|| = 2.094279e-04 Max(G)= 1.090268e-04 Rot=6,1 +-------------- +CASSCF RESULTS +-------------- + +Final CASSCF energy : -75.920958586 Eh -2065.9143 eV + + +--------------------------------------------- +CAS-SCF STATES FOR BLOCK 0 MULT= 3 NROOTS= 1 +--------------------------------------------- + +ROOT 0: E= -75.9214256771 Eh + 0.98625 [ 34]: 22110 + 0.01138 [ 3]: 02112 + + +--------------------------------------------- +CAS-SCF STATES FOR BLOCK 1 MULT= 1 NROOTS= 2 +--------------------------------------------- + +ROOT 0: E= -75.9212080081 Eh + 0.98601 [ 43]: 22110 + 0.01138 [ 5]: 02112 +ROOT 1: E= -75.9197749831 Eh 0.039 eV 314.5 cm**-1 + 0.97484 [ 38]: 21210 + 0.01126 [ 2]: 01212 + 0.01023 [ 44]: 22200 + + +----------------------------- +SA-CASSCF TRANSITION ENERGIES +------------------------------ + +LOWEST ROOT (ROOT 0 ,MULT 3) = -75.921425677 Eh -2065.927 eV + +STATE ROOT MULT DE/a.u. DE/eV DE/cm**-1 + 1: 0 1 0.000218 0.006 47.8 + 2: 1 1 0.001651 0.045 362.3 + + +-------------- +DENSITY MATRIX +-------------- + + 0 1 2 3 4 + 0 1.975707 0.000000 0.000000 0.000000 0.000000 + 1 0.000000 1.751279 0.000000 0.000000 0.000000 + 2 0.000000 0.000000 1.249900 -0.000000 -0.000000 + 3 0.000000 0.000000 -0.000000 0.998451 0.000000 + 4 0.000000 0.000000 -0.000000 0.000000 0.024663 +Trace of the electron density: 6.000000 +Extracting Spin-Density from 2-RDM (MULT=3) ... done +Extracting Spin-Density from 2-RDM (MULT=1) ... done + +------------------- +SPIN-DENSITY MATRIX +------------------- + + 0 1 2 3 4 + 0 0.000484 -0.000009 0.000000 -0.000326 0.017439 + 1 -0.000009 0.000337 0.000000 0.012868 0.000036 + 2 0.000000 0.000000 0.498992 0.000000 0.000000 + 3 -0.000326 0.012868 0.000000 0.499659 0.000193 + 4 0.017439 0.000036 0.000000 0.000193 0.000528 +Trace of the spin density: 1.000000 + +----------------- +ENERGY COMPONENTS +----------------- + +One electron energy : -116.119681325 Eh -3159.7772 eV +Two electron energy : 34.319934506 Eh 933.8929 eV +Nuclear repulsion energy : 5.878788232 Eh 159.9700 eV + ---------------- + -75.920958586 + +Kinetic energy : 75.855582109 Eh 2064.1353 eV +Potential energy : -151.776540695 Eh -4130.0496 eV +Virial ratio : -2.000861855 + ---------------- + -75.920958586 + +Core energy : -64.610806393 Eh -1758.1494 eV + + +---------------------------- +LOEWDIN REDUCED ACTIVE MOs +---------------------------- + + 0 1 2 3 4 5 + -20.63107 -1.16702 -0.79517 -0.46835 -0.32411 -0.17215 + 2.00000 2.00000 1.97571 1.75128 1.24990 0.99845 + -------- -------- -------- -------- -------- -------- + 0 O s 99.5 76.3 2.6 0.0 0.0 0.2 + 0 O pz 0.0 0.0 0.0 0.0 93.9 0.0 + 0 O px 0.0 6.9 47.1 24.3 0.0 0.3 + 0 O py 0.0 2.4 16.5 68.8 0.0 1.8 + 1 H s 0.1 4.6 29.7 0.0 0.0 0.2 + 1 H pz 0.0 0.0 0.0 0.0 6.0 0.0 + 1 H px 0.3 7.1 1.9 1.7 0.0 0.0 + 2 H s 0.0 0.2 0.0 0.2 0.0 97.3 + + 6 7 8 9 10 11 + 0.68132 0.05360 0.09036 0.19313 0.19355 0.24649 + 0.02466 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 O s 7.1 0.4 0.1 0.0 0.4 2.2 + 0 O pz 0.0 0.0 0.0 89.8 0.0 0.0 + 0 O px 29.5 0.2 0.1 0.0 67.5 13.9 + 0 O py 10.4 0.8 0.1 0.0 19.9 58.6 + 1 H s 34.9 94.9 1.8 0.0 0.6 2.0 + 1 H px 7.5 0.7 0.1 0.0 1.0 1.1 + 1 H py 2.7 0.2 0.1 0.0 1.4 5.5 + 2 H s 0.0 2.2 95.6 0.0 0.0 1.2 + 2 H pz 0.0 0.0 0.0 6.9 0.0 0.0 + 2 H px 0.0 0.1 0.3 0.0 6.4 0.1 + 2 H py 0.0 0.2 1.8 0.0 1.9 13.0 + + +------------------------------------------------------------- + Forming the transition density ... done in 0.0 sec +------------------------------------------------------------- +Memory for address arrays ... done +Make address arrays ... done +Memory for buffers ... done +Setting up spin-function prototypes ... (MAXOPEN=4) 2 4 6 done +Trivial cases - DOMO's ... done ( 0.0 MB) +Number of open shells ... 2 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Number of open shells ... 4 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Coupling container construction done +Memory for address arrays ... done +Make address arrays ... done +Memory for buffers ... done +Setting up spin-function prototypes ... (MAXOPEN=4) 0 2 4 6 done +Trivial cases - DOMO's ... done ( 0.0 MB) +Number of open shells ... 0 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Number of open shells ... 2 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Number of open shells ... 4 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Coupling container construction done + +-------------- +CASSCF TIMINGS +-------------- + +Total time ... 5.8 sec +Sum of individual times ... 5.4 sec ( 93.6%) + +Calculation of AO operators + F(Core) operator ... 0.1 sec ( 1.1%) + G(Act) operator ... 0.1 sec ( 1.7%) +Calculation of MO transformed quantities + J(MO) operators ... 2.7 sec ( 47.0%) + AO->MO one electron integrals ... 0.0 sec ( 0.0%) +Configuration interaction steps + CI-setup phase ... 0.2 sec ( 3.2%) + CI-solution phase ... 2.3 sec ( 39.2%) + Generation of densities ... 0.0 sec ( 0.3%) +Orbital improvement steps + Orbital gradient ... 0.0 sec ( 0.1%) + O(1) converger ... 0.1 sec ( 0.9%) +CPCM steps + Total CPCM time ... 0.0 sec ( 0.1%) +Properties ... 0.0 sec ( 0.1%) + SOC integral calculation ... 0.0 sec ( 0.0%) + SSC RMEs (incl. integrals) ... 0.0 sec ( 0.0%) + SOC RMEs ... 0.0 sec ( 0.0%) + +Maximum memory used throughout the entire CASSCF-calculation: 30.8 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +------------------------------------------------------------------------------ + ORCA PROPERTY INTEGRAL CALCULATIONS +------------------------------------------------------------------------------ + +GBWName ... ho-h_cas_aDZ_scanSA.gbw +Number of atoms ... 3 +Number of basis functions ... 47 +Max core memory ... 2000 MB + +Dipole integrals ... YES +Quadrupole integrals ... NO +Linear momentum integrals ... NO +Angular momentum integrals ... YES +Higher moments length integrals ... NO +Higher moments velocity integrals ... NO +Kinetic energy integrals ... NO +GIAO right hand sides ... NO +GIAO dipole derivative integrals ... NO +SOC integrals ... NO +EPR diamagnetic integrals (GIAO) ... NO +EPR gauge integrals ... NO +Field gradient integrals ... NO ( 0 nuclei) +Spin-dipole/Fermi contact integrals ... NO ( 0 nuclei) +Contact density integrals ... NO ( 0 nuclei) +Nucleus-orbit integrals ... NO ( 0 nuclei) +Geometric perturbations ... NO ( 3 nuclei) + +Choice of electric origin ... Center of mass +Position of electric origin ... ( 0.2797, -2.1219, -0.0080) +Choice of magnetic origin ... GIAO +Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) + +Calculating integrals ... Electric Dipole (Length) done ( 0.0 sec) +Calculating integrals ... Angular Momentum (ElOri) done ( 0.0 sec) + +Property integrals calculated in 0.0 sec + +Maximum memory used throughout the entire PROPINT-calculation: 3.7 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + ORCA-CASSCF +------------------------------------------------------------------------------- + +Setting up the integral package ... done + + +========================================== +CASSCF UV, CD spectra and dipole moments +========================================== +Calculating Transition_Moments ... + +-------------- +CASSCF TIMINGS +-------------- + +Total time ... 0.1 sec +Sum of individual times ... 0.1 sec ( 94.7%) + +Calculation of AO operators +Calculation of MO transformed quantities +Configuration interaction steps + CI-setup phase ... 0.1 sec ( 94.7%) +Orbital improvement steps + +Maximum memory used throughout the entire CASSCF-calculation: 25.4 MB + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -75.920958586326 +------------------------- -------------------- + + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) +Two-electron gradient (SHARK) ... done ( 0.0 sec) + +WARNING: THERE ARE 3 CONSTRAINED CARTESIAN COORDINATES + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 O : -0.002972432 0.002339958 -0.000000001 + 2 H : 0.002758626 -0.001744375 0.000000001 + 3 H : 0.000213806 -0.000595583 0.000000000 + +Difference to translation invariance: + : -0.0000000000 0.0000000000 0.0000000000 + +Difference to rotation invariance: + : 0.0000000007 -0.0000000006 -0.0000002919 + +Norm of the Cartesian gradient ... 0.0050362735 +RMS gradient ... 0.0016787578 +MAX gradient ... 0.0029724321 + +------- +TIMINGS +------- + +Total SCF gradient time .... 0.024 sec + +Densities .... 0.002 sec ( 6.6%) +One electron gradient .... 0.004 sec ( 17.9%) +Two electron gradient .... 0.017 sec ( 70.9%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 11.5 MB +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (2022 redundants) done +Validating the new internal coordinates .... (2022 redundants) done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 3 +Number of internal coordinates .... 6 +Current Energy .... -75.920958586 Eh +Current gradient norm .... 0.005036273 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.300 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.999917729 +Lowest eigenvalues of augmented Hessian: + -0.000030008 0.072022845 0.254990621 998.508523222 1000.000000000 +Length of the computed step .... 0.012828167 +The final length of the internal step .... 0.012828167 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0052370772 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0025038041 RMS(Int)= 0.0052370582 +Imposing constraints: + Iter 0: RMS(Cart)= 0.0000042753 RMS(Int)= 0.0000081542 +CONVERGED +done +Storing new coordinates .... done +The predicted energy change is .... -0.000015006 +Previously predicted energy change .... -0.003759129 +Actually observed energy change .... -0.004185959 +Ratio of predicted to observed change .... 1.113545050 +New trust radius .... 0.450000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0041859594 0.0000050000 NO + RMS gradient 0.0010638908 0.0001000000 NO + MAX gradient 0.0021122830 0.0003000000 NO + RMS step 0.0052370772 0.0020000000 NO + MAX step 0.0091274655 0.0040000000 NO + ........................................................ + Max(Bonds) 0.0048 Max(Angles) 0.07 + Max(Dihed) 0.00 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(H 1,O 0) 0.9817 0.002624 -0.0048 0.9768 + 2. B(H 2,O 0) 2.9667 -0.001327 -0.0000 2.9667 C + 3. B(H 2,H 1) 3.7977 0.000708 -0.0047 3.7930 + 4. A(H 1,O 0,H 2) 143.10 -0.000344 -0.05 143.05 + 5. A(O 0,H 1,H 2) 27.97 0.000065 0.07 28.04 + 6. A(O 0,H 2,H 1) 8.93 0.000279 -0.02 8.91 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 6.867 %) +Internal coordinates : 0.000 s ( 0.413 %) +B/P matrices and projection : 0.000 s ( 2.918 %) +Hessian update/contruction : 0.002 s (48.128 %) +Making the step : 0.000 s ( 1.120 %) +Converting the step to Cartesian: 0.000 s ( 0.855 %) +Storing new data : 0.001 s (17.212 %) +Checking convergence : 0.000 s ( 1.149 %) +Final printing : 0.001 s (21.191 %) +Total time : 0.003 s + +Time for energy+gradient : 14.200 s +Time for complete geometry iter : 15.522 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 3 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + O 0.165160 -1.249380 -0.004254 + H 1.004594 -1.748923 -0.004254 + H -0.960322 1.495507 -0.004254 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 O 8.0000 0 15.999 0.312108 -2.360985 -0.008039 + 1 H 1.0000 0 1.008 1.898407 -3.304985 -0.008039 + 2 H 1.0000 0 1.008 -1.814746 2.826098 -0.008039 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + H 1 0 0 0.976827325102 0.00000000 0.00000000 + H 1 2 0 2.966666625847 143.05174716 0.00000000 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + H 1 0 0 1.845936124573 0.00000000 0.00000000 + H 1 2 0 5.606187453495 143.05174716 0.00000000 + + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021, v3 2022-2024 +------------------------------------------------------------------------------ + + +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 3 +Number of basis functions ... 47 +Number of shells ... 25 +Maximum angular momentum ... 2 +Integral batch strategy ... SHARK/LIBINT Hybrid +RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) +Printlevel ... 1 +Contraction scheme used ... PARTIAL GENERAL contraction +Prescreening option ... SCHWARTZ + Thresh ... 2.500e-11 + Tcut ... 2.500e-12 + Tpresel ... 2.500e-12 +Coulomb Range Separation ... NOT USED +Exchange Range Separation ... NOT USED +Multipole approximations ... NOT USED +Finite Nucleus Model ... NOT USED +CABS basis ... NOT available +Auxiliary Coulomb fitting basis ... NOT available +Auxiliary J/K fitting basis ... NOT available +Auxiliary Correlation fitting basis ... NOT available +Auxiliary 'external' fitting basis ... NOT available + +Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 25 +Save PGC pre-screening integrals ... done ( 0.0 sec) Dimension = 25 +Calculate PGC overlap integrals ... done ( 0.0 sec) Dimension = 19 +Calculating pre-screening integrals (ORCA) ... done ( 0.1 sec) Dimension = 19 +Check shell pair data ... done ( 0.0 sec) +Shell pair information +Shell pair cut-off parameter TPreSel ... 2.5e-12 +Total number of shell pairs ... 325 +Shell pairs after pre-screening ... 325 +Total number of primitive shell pairs ... 505 +Primitive shell pairs kept ... 473 + la=0 lb=0: 136 shell pairs + la=1 lb=0: 112 shell pairs + la=1 lb=1: 28 shell pairs + la=2 lb=0: 32 shell pairs + la=2 lb=1: 14 shell pairs + la=2 lb=2: 3 shell pairs + +Calculating one electron integrals ... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 5.900351553057 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 3.149e-03 +Time for diagonalization ... 0.000 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.001 sec +Total time needed ... 0.005 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit +Diffuse basis detected: some atoms will have their outermost + angular grid increased by 1. + +Total number of grid points ... 13614 +Total number of batches ... 215 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4538 + +--------------------- +SHARK GRID GENERATION +--------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit +Diffuse basis detected: some atoms will have their outermost + angular grid increased by 1. +Steep s-basis detected: some atoms will have their radial + grid points doubled. + +Total number of grid points ... 20176 +Total number of batches ... 317 +Average number of points per batch ... 63 +Average number of grid points per atom ... 6725 +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 0.3 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 11.4 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +Occupation numbers will be reassigned to an Aufbau configuration + **** ENERGY FILE WAS UPDATED (ho-h_cas_aDZ_scanSA.en.tmp) **** +Finished Guess after 0.3 sec +Maximum memory used throughout the entire GUESS-calculation: 3.6 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + ORCA-CASSCF +------------------------------------------------------------------------------- + +Setting up the integral package ... Building the CAS space ... done (35 configurations for Mult=3) +Building the CAS space ... done (45 configurations for Mult=1) + +SYSTEM-SPECIFIC SETTINGS: +Number of active electrons ... 6 +Number of active orbitals ... 5 +Total number of electrons ... 10 +Total number of orbitals ... 41 + +Determined orbital ranges: + Internal 0 - 1 ( 2 orbitals) + Active 2 - 6 ( 5 orbitals) + External 7 - 40 ( 34 orbitals) +Number of rotation parameters ... 248 + +CI-STEP: +CI strategy ... General CI +Number of multiplicity blocks ... 2 +BLOCK 0 WEIGHT= 0.5000 + Multiplicity ... 3 + #(Configurations) ... 35 + #(CSFs) ... 45 + #(Roots) ... 1 + ROOT=0 WEIGHT= 0.500000 + +BLOCK 1 WEIGHT= 0.5000 + Multiplicity ... 1 + #(Configurations) ... 45 + #(CSFs) ... 50 + #(Roots) ... 2 + ROOT=0 WEIGHT= 0.250000 + ROOT=1 WEIGHT= 0.250000 + + PrintLevel ... 1 + N(GuessMat) ... 2048 + MaxDim(CI) ... 10 + MaxIter(CI) ... 64 + Energy Tolerance CI ... 2.50e-09 + Residual Tolerance CI ... 2.50e-09 + Shift(CI) ... 1.00e-04 + +INTEGRAL-TRANSFORMATION-STEP: + Algorithm ... EXACT + +ORBITAL-IMPROVEMENT-STEP: + Algorithm ... SuperCI(PT) + Default Parametrization ... CAYLEY + Act-Act rotations ... depends on algorithm used + + Note: SuperCI(PT) will ignore FreezeIE, FreezeAct and FreezeGrad. In general Default settings are encouraged. + In conjunction with ShiftUp, ShiftDn or GradScaling the performance of SuperCI(PT) is less optimal. + + MaxRot ... 2.00e-01 + Max. no of vectors (DIIS) ... 15 + DThresh (cut-off) metric ... 1.00e-06 + Switch step at gradient ... 3.00e-02 + Switch step at iteration ... 50 + Switch step to ... SuperCI(PT) + +SCF-SETTINGS: + Incremental ... on + RIJCOSX approximation ... off + RI-JK approximation ... off + AO integral handling ... DIRECT + Integral Neglect Thresh ... 2.50e-11 + Primitive cutoff TCut ... 2.50e-12 + Energy convergence tolerance ... 2.50e-08 + Orbital gradient convergence ... 2.50e-04 + Max. number of iterations ... 75 + + +FINAL ORBITALS: + Active Orbitals ... natural + Internal Orbitals ... canonical + External Orbitals ... canonical + +------------------ +CAS-SCF ITERATIONS +------------------ + + +MACRO-ITERATION 1: + --- Inactive Energy E0 = -64.59804932 Eh +CI-ITERATION 0: + -75.921355074 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.921137791 0.000000000000 ( 0.00) + -75.919719247 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + + <<<<<<<<<<<<<<<<<>>>>>>>>>>>>>>>>> + +BLOCK 0 MULT= 3 NROOTS= 1 +ROOT 0: E= -75.9213550744 Eh + 0.98650 [ 34]: 22110 + 0.01117 [ 3]: 02112 + +BLOCK 1 MULT= 1 NROOTS= 2 +ROOT 0: E= -75.9211377907 Eh + 0.98626 [ 43]: 22110 + 0.01117 [ 5]: 02112 +ROOT 1: E= -75.9197192470 Eh 0.039 eV 311.3 cm**-1 + 0.97507 [ 38]: 21210 + 0.01105 [ 2]: 01212 + 0.01025 [ 44]: 22200 + + <<<<<<<<<<<<<<<<<>>>>>>>>>>>>>>>>> + + E(CAS)= -75.920891797 Eh DE= 0.000000e+00 + --- Energy gap subspaces: Ext-Act = -0.634 Act-Int = 0.369 + N(occ)= 1.97617 1.75129 1.24990 0.99845 0.02419 + ||g|| = 7.594018e-02 Max(G)= 7.188736e-02 Rot=6,0 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.004728339 Max(X)(2,1) = -0.003254972 + --- SFit(Active Orbitals) + +MACRO-ITERATION 2: + --- Inactive Energy E0 = -64.60142663 Eh +CI-ITERATION 0: + -75.921432378 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.921214580 0.000000000000 ( 0.00) + -75.919776416 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.920963938 Eh DE= -7.214136e-05 + --- Energy gap subspaces: Ext-Act = -0.635 Act-Int = 0.371 + N(occ)= 1.97612 1.75128 1.24990 0.99845 0.02425 + ||g|| = 7.050741e-03 Max(G)= 3.523341e-03 Rot=6,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.001985322 Max(X)(2,1) = 0.001492359 + --- SFit(Active Orbitals) + +MACRO-ITERATION 3: + --- Inactive Energy E0 = -64.59920759 Eh +CI-ITERATION 0: + -75.921434090 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.921216238 0.000000000000 ( 0.00) + -75.919784072 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.920967122 Eh DE= -3.184289e-06 + --- Energy gap subspaces: Ext-Act = -0.635 Act-Int = 0.370 + N(occ)= 1.97613 1.75128 1.24990 0.99845 0.02424 + ||g|| = 3.774177e-03 Max(G)= 2.534806e-03 Rot=6,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.000958855 Max(X)(2,1) = 0.000757319 + --- SFit(Active Orbitals) + +MACRO-ITERATION 4: + --- Inactive Energy E0 = -64.59788650 Eh +CI-ITERATION 0: + -75.921435139 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.921217243 0.000000000000 ( 0.00) + -75.919786380 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.920968475 Eh DE= -1.352708e-06 + --- Energy gap subspaces: Ext-Act = -0.636 Act-Int = 0.369 + N(occ)= 1.97614 1.75128 1.24990 0.99845 0.02422 + ||g|| = 2.029742e-03 Max(G)= 1.341811e-03 Rot=6,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.000835884 Max(X)(2,1) = 0.000710335 + --- SFit(Active Orbitals) + +MACRO-ITERATION 5: + --- Inactive Energy E0 = -64.59513351 Eh +CI-ITERATION 0: + -75.921435792 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.921217864 0.000000000000 ( 0.00) + -75.919787557 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.920969251 Eh DE= -7.762357e-07 + --- Energy gap subspaces: Ext-Act = -0.637 Act-Int = 0.367 + N(occ)= 1.97618 1.75128 1.24990 0.99845 0.02418 + ||g|| = 5.611741e-04 Max(G)= 3.100028e-04 Rot=6,0 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.000405418 Max(X)(2,1) = 0.000359232 + --- SFit(Active Orbitals) + +MACRO-ITERATION 6: + --- Inactive Energy E0 = -64.59372347 Eh +CI-ITERATION 0: + -75.921435797 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.921217871 0.000000000000 ( 0.00) + -75.919787752 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.920969304 Eh DE= -5.305640e-08 + --- Energy gap subspaces: Ext-Act = -0.637 Act-Int = 0.366 + N(occ)= 1.97620 1.75128 1.24990 0.99845 0.02416 + ||g|| = 1.739805e-04 Max(G)= 7.170865e-05 Rot=34,2 + ---- THE CAS-SCF GRADIENT HAS CONVERGED ---- + --- FINALIZING ORBITALS --- + ---- DOING ONE FINAL ITERATION FOR PRINTING ---- + --- Canonicalize Internal Space + --- Canonicalize External Space + +MACRO-ITERATION 7: + --- Inactive Energy E0 = -64.59372347 Eh + --- All densities will be recomputed +CI-ITERATION 0: + -75.921435797 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.921217871 0.000000000000 ( 0.00) + -75.919787752 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.920969304 Eh DE= 1.437002e-10 + --- Energy gap subspaces: Ext-Act = -0.637 Act-Int = 0.366 + N(occ)= 1.97620 1.75128 1.24990 0.99845 0.02416 + ||g|| = 1.739805e-04 Max(G)= 7.194246e-05 Rot=34,2 +-------------- +CASSCF RESULTS +-------------- + +Final CASSCF energy : -75.920969304 Eh -2065.9146 eV + + +--------------------------------------------- +CAS-SCF STATES FOR BLOCK 0 MULT= 3 NROOTS= 1 +--------------------------------------------- + +ROOT 0: E= -75.9214357970 Eh + 0.98652 [ 34]: 22110 + 0.01115 [ 3]: 02112 + + +--------------------------------------------- +CAS-SCF STATES FOR BLOCK 1 MULT= 1 NROOTS= 2 +--------------------------------------------- + +ROOT 0: E= -75.9212178707 Eh + 0.98628 [ 43]: 22110 + 0.01115 [ 5]: 02112 +ROOT 1: E= -75.9197877520 Eh 0.039 eV 313.9 cm**-1 + 0.97509 [ 38]: 21210 + 0.01103 [ 2]: 01212 + 0.01025 [ 44]: 22200 + + +----------------------------- +SA-CASSCF TRANSITION ENERGIES +------------------------------ + +LOWEST ROOT (ROOT 0 ,MULT 3) = -75.921435797 Eh -2065.927 eV + +STATE ROOT MULT DE/a.u. DE/eV DE/cm**-1 + 1: 0 1 0.000218 0.006 47.8 + 2: 1 1 0.001648 0.045 361.7 + + +-------------- +DENSITY MATRIX +-------------- + + 0 1 2 3 4 + 0 1.976203 -0.000000 -0.000000 -0.000000 0.000000 + 1 -0.000000 1.751284 0.000000 0.000000 -0.000000 + 2 -0.000000 0.000000 1.249901 0.000000 -0.000000 + 3 -0.000000 0.000000 0.000000 0.998449 0.000000 + 4 0.000000 -0.000000 -0.000000 0.000000 0.024162 +Trace of the electron density: 6.000000 +Extracting Spin-Density from 2-RDM (MULT=3) ... done +Extracting Spin-Density from 2-RDM (MULT=1) ... done + +------------------- +SPIN-DENSITY MATRIX +------------------- + + 0 1 2 3 4 + 0 0.000473 -0.000009 -0.000000 0.000319 -0.017234 + 1 -0.000009 0.000338 -0.000000 -0.012878 -0.000035 + 2 -0.000000 -0.000000 0.499014 0.000000 0.000000 + 3 0.000319 -0.012878 0.000000 0.499658 0.000185 + 4 -0.017234 -0.000035 0.000000 0.000185 0.000517 +Trace of the spin density: 1.000000 + +----------------- +ENERGY COMPONENTS +----------------- + +One electron energy : -116.158050256 Eh -3160.8212 eV +Two electron energy : 34.336729399 Eh 934.3499 eV +Nuclear repulsion energy : 5.900351553 Eh 160.5567 eV + ---------------- + -75.920969304 + +Kinetic energy : 75.863422748 Eh 2064.3487 eV +Potential energy : -151.784392052 Eh -4130.2633 eV +Virial ratio : -2.000758555 + ---------------- + -75.920969304 + +Core energy : -64.593723473 Eh -1757.6846 eV + + +---------------------------- +LOEWDIN REDUCED ACTIVE MOs +---------------------------- + + 0 1 2 3 4 5 + -20.63070 -1.16569 -0.79948 -0.46851 -0.32428 -0.17213 + 2.00000 2.00000 1.97620 1.75128 1.24990 0.99845 + -------- -------- -------- -------- -------- -------- + 0 O s 99.5 76.1 2.7 0.0 0.0 0.2 + 0 O pz 0.0 0.0 0.0 0.0 93.9 0.0 + 0 O px 0.0 7.0 47.1 24.2 0.0 0.3 + 0 O py 0.0 2.4 16.4 68.8 0.0 1.8 + 1 H s 0.1 4.6 29.8 0.0 0.0 0.2 + 1 H pz 0.0 0.0 0.0 0.0 6.1 0.0 + 1 H px 0.3 7.1 1.9 1.7 0.0 0.0 + 2 H s 0.0 0.2 0.0 0.2 0.0 97.3 + + 6 7 8 9 10 11 + 0.69043 0.05352 0.09037 0.19303 0.19345 0.24636 + 0.02416 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 O s 7.2 0.4 0.1 0.0 0.4 2.3 + 0 O pz 0.0 0.0 0.0 89.8 0.0 0.0 + 0 O px 29.4 0.2 0.1 0.0 67.6 13.9 + 0 O py 10.4 0.8 0.1 0.0 20.0 58.6 + 1 H s 34.8 94.9 1.8 0.0 0.5 2.0 + 1 H px 7.6 0.7 0.1 0.0 1.0 1.1 + 1 H py 2.7 0.2 0.1 0.0 1.4 5.4 + 2 H s 0.0 2.2 95.6 0.0 0.0 1.2 + 2 H pz 0.0 0.0 0.0 6.8 0.0 0.0 + 2 H px 0.0 0.1 0.3 0.0 6.4 0.1 + 2 H py 0.0 0.2 1.8 0.0 1.9 12.8 + + +------------------------------------------------------------- + Forming the transition density ... done in 0.0 sec +------------------------------------------------------------- +Memory for address arrays ... done +Make address arrays ... done +Memory for buffers ... done +Setting up spin-function prototypes ... (MAXOPEN=4) 2 4 6 done +Trivial cases - DOMO's ... done ( 0.0 MB) +Number of open shells ... 2 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Number of open shells ... 4 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Coupling container construction done +Memory for address arrays ... done +Make address arrays ... done +Memory for buffers ... done +Setting up spin-function prototypes ... (MAXOPEN=4) 0 2 4 6 done +Trivial cases - DOMO's ... done ( 0.0 MB) +Number of open shells ... 0 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Number of open shells ... 2 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Number of open shells ... 4 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Coupling container construction done + +-------------- +CASSCF TIMINGS +-------------- + +Total time ... 4.2 sec +Sum of individual times ... 3.9 sec ( 91.8%) + +Calculation of AO operators + F(Core) operator ... 0.0 sec ( 0.7%) + G(Act) operator ... 0.1 sec ( 1.8%) +Calculation of MO transformed quantities + J(MO) operators ... 1.8 sec ( 42.1%) + AO->MO one electron integrals ... 0.0 sec ( 0.0%) +Configuration interaction steps + CI-setup phase ... 0.2 sec ( 4.6%) + CI-solution phase ... 1.8 sec ( 41.5%) + Generation of densities ... 0.0 sec ( 0.3%) +Orbital improvement steps + Orbital gradient ... 0.0 sec ( 0.1%) + O(1) converger ... 0.0 sec ( 0.4%) +CPCM steps + Total CPCM time ... 0.0 sec ( 0.1%) +Properties ... 0.0 sec ( 0.1%) + SOC integral calculation ... 0.0 sec ( 0.0%) + SSC RMEs (incl. integrals) ... 0.0 sec ( 0.0%) + SOC RMEs ... 0.0 sec ( 0.0%) + +Maximum memory used throughout the entire CASSCF-calculation: 30.8 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +------------------------------------------------------------------------------ + ORCA PROPERTY INTEGRAL CALCULATIONS +------------------------------------------------------------------------------ + +GBWName ... ho-h_cas_aDZ_scanSA.gbw +Number of atoms ... 3 +Number of basis functions ... 47 +Max core memory ... 2000 MB + +Dipole integrals ... YES +Quadrupole integrals ... NO +Linear momentum integrals ... NO +Angular momentum integrals ... YES +Higher moments length integrals ... NO +Higher moments velocity integrals ... NO +Kinetic energy integrals ... NO +GIAO right hand sides ... NO +GIAO dipole derivative integrals ... NO +SOC integrals ... NO +EPR diamagnetic integrals (GIAO) ... NO +EPR gauge integrals ... NO +Field gradient integrals ... NO ( 0 nuclei) +Spin-dipole/Fermi contact integrals ... NO ( 0 nuclei) +Contact density integrals ... NO ( 0 nuclei) +Nucleus-orbit integrals ... NO ( 0 nuclei) +Geometric perturbations ... NO ( 3 nuclei) + +Choice of electric origin ... Center of mass +Position of electric origin ... ( 0.2819, -2.1236, -0.0080) +Choice of magnetic origin ... GIAO +Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) + +Calculating integrals ... Electric Dipole (Length) done ( 0.0 sec) +Calculating integrals ... Angular Momentum (ElOri) done ( 0.0 sec) + +Property integrals calculated in 0.0 sec + +Maximum memory used throughout the entire PROPINT-calculation: 3.7 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + ORCA-CASSCF +------------------------------------------------------------------------------- + +Setting up the integral package ... done + + +========================================== +CASSCF UV, CD spectra and dipole moments +========================================== +Calculating Transition_Moments ... + +-------------- +CASSCF TIMINGS +-------------- + +Total time ... 0.1 sec +Sum of individual times ... 0.1 sec ( 94.6%) + +Calculation of AO operators +Calculation of MO transformed quantities +Configuration interaction steps + CI-setup phase ... 0.1 sec ( 94.6%) +Orbital improvement steps + +Maximum memory used throughout the entire CASSCF-calculation: 25.4 MB + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -75.920969304158 +------------------------- -------------------- + + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) +Two-electron gradient (SHARK) ... done ( 0.0 sec) + +WARNING: THERE ARE 3 CONSTRAINED CARTESIAN COORDINATES + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 O : 0.000727913 0.000132691 -0.000000001 + 2 H : -0.000942335 0.000463392 0.000000001 + 3 H : 0.000214422 -0.000596083 0.000000000 + +Difference to translation invariance: + : -0.0000000000 0.0000000000 0.0000000000 + +Difference to rotation invariance: + : 0.0000000006 -0.0000000005 0.0000010704 + +Norm of the Cartesian gradient ... 0.0014323005 +RMS gradient ... 0.0004774335 +MAX gradient ... 0.0009423352 + +------- +TIMINGS +------- + +Total SCF gradient time .... 0.028 sec + +Densities .... 0.002 sec ( 6.8%) +One electron gradient .... 0.004 sec ( 15.0%) +Two electron gradient .... 0.018 sec ( 62.9%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 11.5 MB +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (2022 redundants) done +Validating the new internal coordinates .... (2022 redundants) done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 3 +Number of internal coordinates .... 6 +Current Energy .... -75.920969304 Eh +Current gradient norm .... 0.001432300 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.450 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.999996326 +Lowest eigenvalues of augmented Hessian: + -0.000002391 0.071240885 0.338946161 881.764739865 999.139682335 +Length of the computed step .... 0.002710691 +The final length of the internal step .... 0.002710691 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0011066351 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0005765218 RMS(Int)= 0.0011065457 +Imposing constraints: + Iter 0: RMS(Cart)= 0.0000026301 RMS(Int)= 0.0000050266 +CONVERGED +done +Storing new coordinates .... done +The predicted energy change is .... -0.000001196 +Previously predicted energy change .... -0.000015006 +Actually observed energy change .... -0.000010718 +Ratio of predicted to observed change .... 0.714214434 +New trust radius .... 0.450000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0000107178 0.0000050000 NO + RMS gradient 0.0003660078 0.0001000000 NO + MAX gradient 0.0007226711 0.0003000000 NO + RMS step 0.0011066351 0.0020000000 YES + MAX step 0.0022121154 0.0040000000 YES + ........................................................ + Max(Bonds) 0.0012 Max(Angles) 0.03 + Max(Dihed) 0.00 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(H 1,O 0) 0.9768 -0.000653 0.0012 0.9780 + 2. B(H 2,O 0) 2.9667 -0.000181 -0.0000 2.9667 C + 3. B(H 2,H 1) 3.7930 -0.000455 0.0007 3.7938 + 4. A(H 1,O 0,H 2) 143.05 0.000346 -0.03 143.02 + 5. A(O 0,H 1,H 2) 28.04 -0.000228 0.02 28.06 + 6. A(O 0,H 2,H 1) 8.91 -0.000118 0.02 8.92 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 5.920 %) +Internal coordinates : 0.000 s ( 0.375 %) +B/P matrices and projection : 0.000 s ( 2.491 %) +Hessian update/contruction : 0.002 s (47.683 %) +Making the step : 0.000 s ( 3.241 %) +Converting the step to Cartesian: 0.000 s ( 1.259 %) +Storing new data : 0.001 s (16.394 %) +Checking convergence : 0.000 s ( 0.241 %) +Final printing : 0.001 s (22.288 %) +Total time : 0.004 s + +Time for energy+gradient : 12.612 s +Time for complete geometry iter : 13.928 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 4 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + O 0.164581 -1.249372 -0.004254 + H 1.005222 -1.749155 -0.004254 + H -0.960371 1.495732 -0.004254 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 O 8.0000 0 15.999 0.311012 -2.360971 -0.008039 + 1 H 1.0000 0 1.008 1.899594 -3.305424 -0.008039 + 2 H 1.0000 0 1.008 -1.814838 2.826523 -0.008039 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + H 1 0 0 0.977988223970 0.00000000 0.00000000 + H 1 2 0 2.966666641253 143.01651407 0.00000000 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + H 1 0 0 1.848129905504 0.00000000 0.00000000 + H 1 2 0 5.606187482608 143.01651407 0.00000000 + + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021, v3 2022-2024 +------------------------------------------------------------------------------ + + +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 3 +Number of basis functions ... 47 +Number of shells ... 25 +Maximum angular momentum ... 2 +Integral batch strategy ... SHARK/LIBINT Hybrid +RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) +Printlevel ... 1 +Contraction scheme used ... PARTIAL GENERAL contraction +Prescreening option ... SCHWARTZ + Thresh ... 2.500e-11 + Tcut ... 2.500e-12 + Tpresel ... 2.500e-12 +Coulomb Range Separation ... NOT USED +Exchange Range Separation ... NOT USED +Multipole approximations ... NOT USED +Finite Nucleus Model ... NOT USED +CABS basis ... NOT available +Auxiliary Coulomb fitting basis ... NOT available +Auxiliary J/K fitting basis ... NOT available +Auxiliary Correlation fitting basis ... NOT available +Auxiliary 'external' fitting basis ... NOT available + +Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 25 +Save PGC pre-screening integrals ... done ( 0.0 sec) Dimension = 25 +Calculate PGC overlap integrals ... done ( 0.0 sec) Dimension = 19 +Calculating pre-screening integrals (ORCA) ... done ( 0.1 sec) Dimension = 19 +Check shell pair data ... done ( 0.0 sec) +Shell pair information +Shell pair cut-off parameter TPreSel ... 2.5e-12 +Total number of shell pairs ... 325 +Shell pairs after pre-screening ... 325 +Total number of primitive shell pairs ... 505 +Primitive shell pairs kept ... 473 + la=0 lb=0: 136 shell pairs + la=1 lb=0: 112 shell pairs + la=1 lb=1: 28 shell pairs + la=2 lb=0: 32 shell pairs + la=2 lb=1: 14 shell pairs + la=2 lb=2: 3 shell pairs + +Calculating one electron integrals ... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 5.895179871901 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 3.157e-03 +Time for diagonalization ... 0.001 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.001 sec +Total time needed ... 0.005 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit +Diffuse basis detected: some atoms will have their outermost + angular grid increased by 1. + +Total number of grid points ... 13614 +Total number of batches ... 215 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4538 + +--------------------- +SHARK GRID GENERATION +--------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit +Diffuse basis detected: some atoms will have their outermost + angular grid increased by 1. +Steep s-basis detected: some atoms will have their radial + grid points doubled. + +Total number of grid points ... 20176 +Total number of batches ... 317 +Average number of points per batch ... 63 +Average number of grid points per atom ... 6725 +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 0.3 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 11.4 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +Occupation numbers will be reassigned to an Aufbau configuration + **** ENERGY FILE WAS UPDATED (ho-h_cas_aDZ_scanSA.en.tmp) **** +Finished Guess after 0.3 sec +Maximum memory used throughout the entire GUESS-calculation: 3.6 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + ORCA-CASSCF +------------------------------------------------------------------------------- + +Setting up the integral package ... Building the CAS space ... done (35 configurations for Mult=3) +Building the CAS space ... done (45 configurations for Mult=1) + +SYSTEM-SPECIFIC SETTINGS: +Number of active electrons ... 6 +Number of active orbitals ... 5 +Total number of electrons ... 10 +Total number of orbitals ... 41 + +Determined orbital ranges: + Internal 0 - 1 ( 2 orbitals) + Active 2 - 6 ( 5 orbitals) + External 7 - 40 ( 34 orbitals) +Number of rotation parameters ... 248 + +CI-STEP: +CI strategy ... General CI +Number of multiplicity blocks ... 2 +BLOCK 0 WEIGHT= 0.5000 + Multiplicity ... 3 + #(Configurations) ... 35 + #(CSFs) ... 45 + #(Roots) ... 1 + ROOT=0 WEIGHT= 0.500000 + +BLOCK 1 WEIGHT= 0.5000 + Multiplicity ... 1 + #(Configurations) ... 45 + #(CSFs) ... 50 + #(Roots) ... 2 + ROOT=0 WEIGHT= 0.250000 + ROOT=1 WEIGHT= 0.250000 + + PrintLevel ... 1 + N(GuessMat) ... 2048 + MaxDim(CI) ... 10 + MaxIter(CI) ... 64 + Energy Tolerance CI ... 2.50e-09 + Residual Tolerance CI ... 2.50e-09 + Shift(CI) ... 1.00e-04 + +INTEGRAL-TRANSFORMATION-STEP: + Algorithm ... EXACT + +ORBITAL-IMPROVEMENT-STEP: + Algorithm ... SuperCI(PT) + Default Parametrization ... CAYLEY + Act-Act rotations ... depends on algorithm used + + Note: SuperCI(PT) will ignore FreezeIE, FreezeAct and FreezeGrad. In general Default settings are encouraged. + In conjunction with ShiftUp, ShiftDn or GradScaling the performance of SuperCI(PT) is less optimal. + + MaxRot ... 2.00e-01 + Max. no of vectors (DIIS) ... 15 + DThresh (cut-off) metric ... 1.00e-06 + Switch step at gradient ... 3.00e-02 + Switch step at iteration ... 50 + Switch step to ... SuperCI(PT) + +SCF-SETTINGS: + Incremental ... on + RIJCOSX approximation ... off + RI-JK approximation ... off + AO integral handling ... DIRECT + Integral Neglect Thresh ... 2.50e-11 + Primitive cutoff TCut ... 2.50e-12 + Energy convergence tolerance ... 2.50e-08 + Orbital gradient convergence ... 2.50e-04 + Max. number of iterations ... 75 + + +FINAL ORBITALS: + Active Orbitals ... natural + Internal Orbitals ... canonical + External Orbitals ... canonical + +------------------ +CAS-SCF ITERATIONS +------------------ + + +MACRO-ITERATION 1: + --- Inactive Energy E0 = -64.59675743 Eh +CI-ITERATION 0: + -75.921433257 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.921215162 0.000000000000 ( 0.00) + -75.919782747 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + + <<<<<<<<<<<<<<<<<>>>>>>>>>>>>>>>>> + +BLOCK 0 MULT= 3 NROOTS= 1 +ROOT 0: E= -75.9214332565 Eh + 0.98646 [ 34]: 22110 + 0.01120 [ 3]: 02112 + +BLOCK 1 MULT= 1 NROOTS= 2 +ROOT 0: E= -75.9212151621 Eh + 0.98622 [ 43]: 22110 + 0.01120 [ 5]: 02112 +ROOT 1: E= -75.9197827470 Eh 0.039 eV 314.4 cm**-1 + 0.97503 [ 38]: 21210 + 0.01108 [ 2]: 01212 + 0.01025 [ 44]: 22200 + + <<<<<<<<<<<<<<<<<>>>>>>>>>>>>>>>>> + + E(CAS)= -75.920966106 Eh DE= 0.000000e+00 + --- Energy gap subspaces: Ext-Act = -0.635 Act-Int = 0.367 + N(occ)= 1.97609 1.75129 1.24990 0.99845 0.02427 + ||g|| = 1.822386e-02 Max(G)= 1.727265e-02 Rot=6,0 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.001190186 Max(X)(2,1) = 0.000851706 + --- SFit(Active Orbitals) + +MACRO-ITERATION 2: + --- Inactive Energy E0 = -64.59585596 Eh +CI-ITERATION 0: + -75.921436151 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.921218171 0.000000000000 ( 0.00) + -75.919790346 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.920970205 Eh DE= -4.099311e-06 + --- Energy gap subspaces: Ext-Act = -0.635 Act-Int = 0.366 + N(occ)= 1.97611 1.75129 1.24990 0.99845 0.02426 + ||g|| = 1.655743e-03 Max(G)= 8.098083e-04 Rot=6,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.000461590 Max(X)(2,1) = -0.000310172 + --- SFit(Active Orbitals) + +MACRO-ITERATION 3: + --- Inactive Energy E0 = -64.59635171 Eh +CI-ITERATION 0: + -75.921436704 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.921218729 0.000000000000 ( 0.00) + -75.919789400 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.920970384 Eh DE= -1.792795e-07 + --- Energy gap subspaces: Ext-Act = -0.635 Act-Int = 0.367 + N(occ)= 1.97610 1.75129 1.24990 0.99845 0.02426 + ||g|| = 8.586573e-04 Max(G)= 5.776079e-04 Rot=6,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.000195326 Max(X)(2,1) = -0.000137781 + --- SFit(Active Orbitals) + +MACRO-ITERATION 4: + --- Inactive Energy E0 = -64.59662471 Eh +CI-ITERATION 0: + -75.921436860 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.921218891 0.000000000000 ( 0.00) + -75.919789220 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.920970458 Eh DE= -7.349958e-08 + --- Energy gap subspaces: Ext-Act = -0.635 Act-Int = 0.367 + N(occ)= 1.97610 1.75129 1.24990 0.99845 0.02427 + ||g|| = 4.319258e-04 Max(G)= 2.843804e-04 Rot=6,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.000167633 Max(X)(2,1) = -0.000137821 + --- SFit(Active Orbitals) + +MACRO-ITERATION 5: + --- Inactive Energy E0 = -64.59710326 Eh +CI-ITERATION 0: + -75.921436926 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.921218958 0.000000000000 ( 0.00) + -75.919789155 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.920970491 Eh DE= -3.368007e-08 + --- Energy gap subspaces: Ext-Act = -0.635 Act-Int = 0.367 + N(occ)= 1.97609 1.75129 1.24990 0.99845 0.02427 + ||g|| = 1.351586e-04 Max(G)= 6.538873e-05 Rot=6,0 + ---- THE CAS-SCF GRADIENT HAS CONVERGED ---- + --- FINALIZING ORBITALS --- + ---- DOING ONE FINAL ITERATION FOR PRINTING ---- + --- Canonicalize Internal Space + --- Canonicalize External Space + +MACRO-ITERATION 6: + --- Inactive Energy E0 = -64.59710326 Eh + --- All densities will be recomputed +CI-ITERATION 0: + -75.921436926 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.921218958 0.000000000000 ( 0.00) + -75.919789155 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.920970491 Eh DE= -1.290346e-11 + --- Energy gap subspaces: Ext-Act = -0.635 Act-Int = 0.367 + N(occ)= 1.97609 1.75129 1.24990 0.99845 0.02427 + ||g|| = 1.351586e-04 Max(G)= -6.538919e-05 Rot=6,0 +-------------- +CASSCF RESULTS +-------------- + +Final CASSCF energy : -75.920970491 Eh -2065.9146 eV + + +--------------------------------------------- +CAS-SCF STATES FOR BLOCK 0 MULT= 3 NROOTS= 1 +--------------------------------------------- + +ROOT 0: E= -75.9214369261 Eh + 0.98645 [ 34]: 22110 + 0.01120 [ 3]: 02112 + + +--------------------------------------------- +CAS-SCF STATES FOR BLOCK 1 MULT= 1 NROOTS= 2 +--------------------------------------------- + +ROOT 0: E= -75.9212189578 Eh + 0.98621 [ 43]: 22110 + 0.01120 [ 5]: 02112 +ROOT 1: E= -75.9197891554 Eh 0.039 eV 313.8 cm**-1 + 0.97501 [ 38]: 21210 + 0.01108 [ 2]: 01212 + 0.01027 [ 44]: 22200 + + +----------------------------- +SA-CASSCF TRANSITION ENERGIES +------------------------------ + +LOWEST ROOT (ROOT 0 ,MULT 3) = -75.921436926 Eh -2065.927 eV + +STATE ROOT MULT DE/a.u. DE/eV DE/cm**-1 + 1: 0 1 0.000218 0.006 47.8 + 2: 1 1 0.001648 0.045 361.6 + + +-------------- +DENSITY MATRIX +-------------- + + 0 1 2 3 4 + 0 1.976092 -0.000000 0.000000 0.000000 -0.000000 + 1 -0.000000 1.751287 0.000000 0.000000 -0.000000 + 2 0.000000 0.000000 1.249901 0.000000 -0.000000 + 3 0.000000 0.000000 0.000000 0.998446 -0.000000 + 4 -0.000000 -0.000000 -0.000000 -0.000000 0.024274 +Trace of the electron density: 6.000000 +Extracting Spin-Density from 2-RDM (MULT=3) ... done +Extracting Spin-Density from 2-RDM (MULT=1) ... done + +------------------- +SPIN-DENSITY MATRIX +------------------- + + 0 1 2 3 4 + 0 0.000476 -0.000009 0.000000 -0.000321 0.017285 + 1 -0.000009 0.000338 0.000000 0.012890 0.000035 + 2 0.000000 0.000000 0.499009 0.000000 0.000000 + 3 -0.000321 0.012890 0.000000 0.499658 0.000186 + 4 0.017285 0.000035 0.000000 0.000186 0.000520 +Trace of the spin density: 1.000000 + +----------------- +ENERGY COMPONENTS +----------------- + +One electron energy : -116.148831479 Eh -3160.5704 eV +Two electron energy : 34.332681116 Eh 934.2397 eV +Nuclear repulsion energy : 5.895179872 Eh 160.4160 eV + ---------------- + -75.920970491 + +Kinetic energy : 75.861429820 Eh 2064.2945 eV +Potential energy : -151.782400311 Eh -4130.2091 eV +Virial ratio : -2.000784861 + ---------------- + -75.920970491 + +Core energy : -64.597103259 Eh -1757.7765 eV + + +---------------------------- +LOEWDIN REDUCED ACTIVE MOs +---------------------------- + + 0 1 2 3 4 5 + -20.63079 -1.16575 -0.79871 -0.46847 -0.32424 -0.17214 + 2.00000 2.00000 1.97609 1.75129 1.24990 0.99845 + -------- -------- -------- -------- -------- -------- + 0 O s 99.5 76.1 2.7 0.0 0.0 0.2 + 0 O pz 0.0 0.0 0.0 0.0 93.9 0.0 + 0 O px 0.0 7.0 47.1 24.2 0.0 0.3 + 0 O py 0.0 2.4 16.4 68.8 0.0 1.8 + 1 H s 0.1 4.6 29.8 0.0 0.0 0.2 + 1 H pz 0.0 0.0 0.0 0.0 6.1 0.0 + 1 H px 0.3 7.1 1.9 1.7 0.0 0.0 + 2 H s 0.0 0.2 0.0 0.2 0.0 97.3 + + 6 7 8 9 10 11 + 0.68835 0.05354 0.09037 0.19306 0.19347 0.24637 + 0.02427 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 O s 7.2 0.4 0.1 0.0 0.4 2.2 + 0 O pz 0.0 0.0 0.0 89.8 0.0 0.0 + 0 O px 29.5 0.2 0.1 0.0 67.6 13.9 + 0 O py 10.4 0.8 0.1 0.0 19.9 58.6 + 1 H s 34.8 94.9 1.8 0.0 0.5 2.0 + 1 H px 7.6 0.7 0.1 0.0 1.0 1.1 + 1 H py 2.7 0.2 0.1 0.0 1.4 5.4 + 2 H s 0.0 2.2 95.6 0.0 0.0 1.2 + 2 H pz 0.0 0.0 0.0 6.8 0.0 0.0 + 2 H px 0.0 0.1 0.3 0.0 6.4 0.1 + 2 H py 0.0 0.2 1.8 0.0 1.9 12.8 + + +------------------------------------------------------------- + Forming the transition density ... done in 0.0 sec +------------------------------------------------------------- +Memory for address arrays ... done +Make address arrays ... done +Memory for buffers ... done +Setting up spin-function prototypes ... (MAXOPEN=4) 2 4 6 done +Trivial cases - DOMO's ... done ( 0.0 MB) +Number of open shells ... 2 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Number of open shells ... 4 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Coupling container construction done +Memory for address arrays ... done +Make address arrays ... done +Memory for buffers ... done +Setting up spin-function prototypes ... (MAXOPEN=4) 0 2 4 6 done +Trivial cases - DOMO's ... done ( 0.0 MB) +Number of open shells ... 0 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Number of open shells ... 2 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Number of open shells ... 4 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Coupling container construction done + +-------------- +CASSCF TIMINGS +-------------- + +Total time ... 15.2 sec +Sum of individual times ... 14.9 sec ( 97.7%) + +Calculation of AO operators + F(Core) operator ... 0.1 sec ( 0.3%) + G(Act) operator ... 0.1 sec ( 0.4%) +Calculation of MO transformed quantities + J(MO) operators ... 1.9 sec ( 12.7%) + AO->MO one electron integrals ... 0.0 sec ( 0.0%) +Configuration interaction steps + CI-setup phase ... 0.2 sec ( 1.2%) + CI-solution phase ... 12.6 sec ( 82.7%) + Generation of densities ... 0.0 sec ( 0.1%) +Orbital improvement steps + Orbital gradient ... 0.0 sec ( 0.0%) + O(1) converger ... 0.0 sec ( 0.2%) +CPCM steps + Total CPCM time ... 0.0 sec ( 0.1%) +Properties ... 0.0 sec ( 0.0%) + SOC integral calculation ... 0.0 sec ( 0.0%) + SSC RMEs (incl. integrals) ... 0.0 sec ( 0.0%) + SOC RMEs ... 0.0 sec ( 0.0%) + +Maximum memory used throughout the entire CASSCF-calculation: 30.8 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +------------------------------------------------------------------------------ + ORCA PROPERTY INTEGRAL CALCULATIONS +------------------------------------------------------------------------------ + +GBWName ... ho-h_cas_aDZ_scanSA.gbw +Number of atoms ... 3 +Number of basis functions ... 47 +Max core memory ... 2000 MB + +Dipole integrals ... YES +Quadrupole integrals ... NO +Linear momentum integrals ... NO +Angular momentum integrals ... YES +Higher moments length integrals ... NO +Higher moments velocity integrals ... NO +Kinetic energy integrals ... NO +GIAO right hand sides ... NO +GIAO dipole derivative integrals ... NO +SOC integrals ... NO +EPR diamagnetic integrals (GIAO) ... NO +EPR gauge integrals ... NO +Field gradient integrals ... NO ( 0 nuclei) +Spin-dipole/Fermi contact integrals ... NO ( 0 nuclei) +Contact density integrals ... NO ( 0 nuclei) +Nucleus-orbit integrals ... NO ( 0 nuclei) +Geometric perturbations ... NO ( 3 nuclei) + +Choice of electric origin ... Center of mass +Position of electric origin ... ( 0.2810, -2.1236, -0.0080) +Choice of magnetic origin ... GIAO +Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) + +Calculating integrals ... Electric Dipole (Length) done ( 0.0 sec) +Calculating integrals ... Angular Momentum (ElOri) done ( 0.0 sec) + +Property integrals calculated in 0.0 sec + +Maximum memory used throughout the entire PROPINT-calculation: 3.7 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + ORCA-CASSCF +------------------------------------------------------------------------------- + +Setting up the integral package ... done + + +========================================== +CASSCF UV, CD spectra and dipole moments +========================================== +Calculating Transition_Moments ... + +-------------- +CASSCF TIMINGS +-------------- + +Total time ... 0.1 sec +Sum of individual times ... 0.1 sec ( 94.5%) + +Calculation of AO operators +Calculation of MO transformed quantities +Configuration interaction steps + CI-setup phase ... 0.1 sec ( 94.5%) +Orbital improvement steps + +Maximum memory used throughout the entire CASSCF-calculation: 25.5 MB + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -75.920970491332 +------------------------- -------------------- + + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) +Two-electron gradient (SHARK) ... done ( 0.0 sec) + +WARNING: THERE ARE 3 CONSTRAINED CARTESIAN COORDINATES + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 O : -0.000216248 0.000694364 -0.000000001 + 2 H : 0.000002283 -0.000098692 0.000000001 + 3 H : 0.000213965 -0.000595672 0.000000000 + +Difference to translation invariance: + : -0.0000000000 0.0000000000 0.0000000000 + +Difference to rotation invariance: + : 0.0000000005 -0.0000000005 0.0000017453 + +Norm of the Cartesian gradient ... 0.0009691521 +RMS gradient ... 0.0003230507 +MAX gradient ... 0.0006943639 + +------- +TIMINGS +------- + +Total SCF gradient time .... 0.024 sec + +Densities .... 0.002 sec ( 7.3%) +One electron gradient .... 0.004 sec ( 17.4%) +Two electron gradient .... 0.017 sec ( 70.8%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 11.5 MB +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (2022 redundants) done +Validating the new internal coordinates .... (2022 redundants) done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 3 +Number of internal coordinates .... 6 +Current Energy .... -75.920970491 Eh +Current gradient norm .... 0.000969152 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.450 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.999999084 +Lowest eigenvalues of augmented Hessian: + -0.000000135 0.073780016 0.330072551 582.792356930 998.106920757 +Length of the computed step .... 0.001353589 +The final length of the internal step .... 0.001353589 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0005526004 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0003418636 RMS(Int)= 0.0005524402 +Imposing constraints: + Iter 0: RMS(Cart)= 0.0000026278 RMS(Int)= 0.0000050186 +CONVERGED +done +Storing new coordinates .... done +The predicted energy change is .... -0.000000068 +Previously predicted energy change .... -0.000001196 +Actually observed energy change .... -0.000001187 +Ratio of predicted to observed change .... 0.992884152 +New trust radius .... 0.675000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0000011872 0.0000050000 YES + RMS gradient 0.0000407905 0.0001000000 YES + MAX gradient 0.0000643060 0.0003000000 YES + RMS step 0.0005526004 0.0020000000 YES + MAX step 0.0008588420 0.0040000000 YES + ........................................................ + Max(Bonds) 0.0004 Max(Angles) 0.05 + Max(Dihed) 0.00 Max(Improp) 0.00 + --------------------------------------------------------------------- + + ***********************HURRAY******************** + *** THE OPTIMIZATION HAS CONVERGED *** + ************************************************* + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + + --- Optimized Parameters --- + (Angstroem and degrees) + + Definition OldVal dE/dq Step FinalVal + ---------------------------------------------------------------------------- + 1. B(H 1,O 0) 0.9780 0.000183 0.0000 0.9780 + 2. B(H 2,O 0) 2.9667 -0.000473 0.0000 2.9667 C + 3. B(H 2,H 1) 3.7938 -0.000158 -0.0004 3.7934 + 4. A(H 1,O 0,H 2) 143.02 0.000170 -0.05 142.97 + 5. A(O 0,H 1,H 2) 28.06 -0.000154 0.04 28.10 + 6. A(O 0,H 2,H 1) 8.92 -0.000016 0.01 8.93 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 8.395 %) +Internal coordinates : 0.000 s ( 0.457 %) +B/P matrices and projection : 0.000 s ( 3.267 %) +Hessian update/contruction : 0.001 s (46.400 %) +Making the step : 0.000 s ( 1.721 %) +Converting the step to Cartesian: 0.000 s ( 0.948 %) +Storing new data : 0.000 s (16.930 %) +Checking convergence : 0.000 s ( 0.246 %) +Final printing : 0.001 s (21.531 %) +Total time : 0.003 s + ******************************************************* + *** FINAL ENERGY EVALUATION AT THE STATIONARY POINT *** + *** (AFTER 4 CYCLES) *** + ******************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + O 0.164326 -1.249631 -0.004254 + H 1.005317 -1.748808 -0.004254 + H -0.960211 1.495643 -0.004254 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 O 8.0000 0 15.999 0.310531 -2.361460 -0.008039 + 1 H 1.0000 0 1.008 1.899774 -3.304767 -0.008039 + 2 H 1.0000 0 1.008 -1.814535 2.826355 -0.008039 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + H 1 0 0 0.977979267730 0.00000000 0.00000000 + H 1 2 0 2.966666641338 142.96685784 0.00000000 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + H 1 0 0 1.848112980662 0.00000000 0.00000000 + H 1 2 0 5.606187482769 142.96685784 0.00000000 + +--------------------- +BASIS SET INFORMATION +--------------------- +There are 2 groups of distinct atoms + + Group 1 Type O : 18s5p2d contracted to 4s3p2d pattern {8811/311/11} + Group 2 Type H : 5s2p contracted to 3s2p pattern {311/11} + +Atom 0O basis set group => 1 +Atom 1H basis set group => 2 +Atom 2H basis set group => 2 + +------------------------- +BASIS SET IN INPUT FORMAT +------------------------- + + # Basis set for element : H + NewGTO H + S 3 + 1 13.0100000000 0.0334987264 + 2 1.9620000000 0.2348008012 + 3 0.4446000000 0.8136829579 + S 1 + 1 0.1220000000 1.0000000000 + S 1 + 1 0.0297400000 1.0000000000 + P 1 + 1 0.7270000000 1.0000000000 + P 1 + 1 0.1410000000 1.0000000000 + end; + + # Basis set for element : O + NewGTO O + S 8 + 1 11720.0000000000 0.0007096459 + 2 1759.0000000000 0.0054672723 + 3 400.8000000000 0.0278231186 + 4 113.7000000000 0.1047477397 + 5 37.0300000000 0.2829208464 + 6 13.2700000000 0.4484952387 + 7 5.0250000000 0.2708168852 + 8 1.0130000000 0.0154502916 + S 8 + 1 11720.0000000000 -0.0003144434 + 2 1759.0000000000 -0.0024821377 + 3 400.8000000000 -0.0123163554 + 4 113.7000000000 -0.0505389173 + 5 37.0300000000 -0.1393849033 + 6 13.2700000000 -0.3250774948 + 7 5.0250000000 -0.2298483076 + 8 1.0130000000 1.0953793468 + S 1 + 1 0.3023000000 1.0000000000 + S 1 + 1 0.0789600000 1.0000000000 + P 3 + 1 17.7000000000 0.0626791663 + 2 3.8540000000 0.3335365659 + 3 1.0460000000 0.7412396416 + P 1 + 1 0.2753000000 1.0000000000 + P 1 + 1 0.0685600000 1.0000000000 + D 1 + 1 1.1850000000 1.0000000000 + D 1 + 1 0.3320000000 1.0000000000 + end; + + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA STARTUP CALCULATIONS +------------------------------------------------------------------------------ +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021, v3 2022-2024 +------------------------------------------------------------------------------ + + +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 3 +Number of basis functions ... 47 +Number of shells ... 25 +Maximum angular momentum ... 2 +Integral batch strategy ... SHARK/LIBINT Hybrid +RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) +Printlevel ... 1 +Contraction scheme used ... PARTIAL GENERAL contraction +Prescreening option ... SCHWARTZ + Thresh ... 2.500e-11 + Tcut ... 2.500e-12 + Tpresel ... 2.500e-12 +Coulomb Range Separation ... NOT USED +Exchange Range Separation ... NOT USED +Multipole approximations ... NOT USED +Finite Nucleus Model ... NOT USED +CABS basis ... NOT available +Auxiliary Coulomb fitting basis ... NOT available +Auxiliary J/K fitting basis ... NOT available +Auxiliary Correlation fitting basis ... NOT available +Auxiliary 'external' fitting basis ... NOT available + +Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 25 +Save PGC pre-screening integrals ... done ( 0.0 sec) Dimension = 25 +Calculate PGC overlap integrals ... done ( 0.0 sec) Dimension = 19 +Calculating pre-screening integrals (ORCA) ... done ( 0.1 sec) Dimension = 19 +Check shell pair data ... done ( 0.0 sec) +Shell pair information +Shell pair cut-off parameter TPreSel ... 2.5e-12 +Total number of shell pairs ... 325 +Shell pairs after pre-screening ... 325 +Total number of primitive shell pairs ... 505 +Primitive shell pairs kept ... 473 + la=0 lb=0: 136 shell pairs + la=1 lb=0: 112 shell pairs + la=1 lb=1: 28 shell pairs + la=2 lb=0: 32 shell pairs + la=2 lb=1: 14 shell pairs + la=2 lb=2: 3 shell pairs + +Calculating one electron integrals ... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 5.895234474878 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 3.157e-03 +Time for diagonalization ... 0.000 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.001 sec +Total time needed ... 0.005 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit +Diffuse basis detected: some atoms will have their outermost + angular grid increased by 1. + +Total number of grid points ... 13614 +Total number of batches ... 215 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4538 + +--------------------- +SHARK GRID GENERATION +--------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit +Diffuse basis detected: some atoms will have their outermost + angular grid increased by 1. +Steep s-basis detected: some atoms will have their radial + grid points doubled. + +Total number of grid points ... 20176 +Total number of batches ... 317 +Average number of points per batch ... 63 +Average number of grid points per atom ... 6725 +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 0.3 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 11.4 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + ORCA GUESS + Start orbitals & Density for SCF / CASSCF +------------------------------------------------------------------------------- + +------------ +SCF SETTINGS +------------ +Hamiltonian: + Ab initio Hamiltonian Method .... Hartree-Fock(GTOs) + + +General Settings: + Integral files IntName .... ho-h_cas_aDZ_scanSA + Hartree-Fock type HFTyp .... CASSCF + Total Charge Charge .... 0 + Multiplicity Mult .... 1 + Number of Electrons NEL .... 10 + Basis Dimension Dim .... 41 + Nuclear Repulsion ENuc .... 5.8952344749 Eh + +--------------------- +INITIAL GUESS: MOREAD +--------------------- +Guess MOs are being read from file: ho-h_cas_aDZ_scanSA.gbw +Input Geometry matches current geometry (good) +Input basis set matches current basis set (good) +Occupation numbers will be reassigned to an Aufbau configuration +MOs were renormalized +Gram-Schmidt orthogonalization of all MOs with pivot on actives + ------------------ + INITIAL GUESS DONE ( 0.0 sec) + ------------------ + **** ENERGY FILE WAS UPDATED (ho-h_cas_aDZ_scanSA.en.tmp) **** +Finished Guess after 0.3 sec +Maximum memory used throughout the entire GUESS-calculation: 3.6 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + ORCA-CASSCF +------------------------------------------------------------------------------- + +Setting up the integral package ... Building the CAS space ... done (35 configurations for Mult=3) +Building the CAS space ... done (45 configurations for Mult=1) + +SYSTEM-SPECIFIC SETTINGS: +Number of active electrons ... 6 +Number of active orbitals ... 5 +Total number of electrons ... 10 +Total number of orbitals ... 41 + +Determined orbital ranges: + Internal 0 - 1 ( 2 orbitals) + Active 2 - 6 ( 5 orbitals) + External 7 - 40 ( 34 orbitals) +Number of rotation parameters ... 248 + +CI-STEP: +CI strategy ... General CI +Number of multiplicity blocks ... 2 +BLOCK 0 WEIGHT= 0.5000 + Multiplicity ... 3 + #(Configurations) ... 35 + #(CSFs) ... 45 + #(Roots) ... 1 + ROOT=0 WEIGHT= 0.500000 + +BLOCK 1 WEIGHT= 0.5000 + Multiplicity ... 1 + #(Configurations) ... 45 + #(CSFs) ... 50 + #(Roots) ... 2 + ROOT=0 WEIGHT= 0.250000 + ROOT=1 WEIGHT= 0.250000 + + PrintLevel ... 1 + N(GuessMat) ... 2048 + MaxDim(CI) ... 10 + MaxIter(CI) ... 64 + Energy Tolerance CI ... 2.50e-09 + Residual Tolerance CI ... 2.50e-09 + Shift(CI) ... 1.00e-04 + +INTEGRAL-TRANSFORMATION-STEP: + Algorithm ... EXACT + +ORBITAL-IMPROVEMENT-STEP: + Algorithm ... SuperCI(PT) + Default Parametrization ... CAYLEY + Act-Act rotations ... depends on algorithm used + + Note: SuperCI(PT) will ignore FreezeIE, FreezeAct and FreezeGrad. In general Default settings are encouraged. + In conjunction with ShiftUp, ShiftDn or GradScaling the performance of SuperCI(PT) is less optimal. + + MaxRot ... 2.00e-01 + Max. no of vectors (DIIS) ... 15 + DThresh (cut-off) metric ... 1.00e-06 + Switch step at gradient ... 3.00e-02 + Switch step at iteration ... 50 + Switch step to ... SuperCI(PT) + +SCF-SETTINGS: + Incremental ... on + RIJCOSX approximation ... off + RI-JK approximation ... off + AO integral handling ... DIRECT + Integral Neglect Thresh ... 2.50e-11 + Primitive cutoff TCut ... 2.50e-12 + Energy convergence tolerance ... 2.50e-08 + Orbital gradient convergence ... 2.50e-04 + Max. number of iterations ... 75 + + +FINAL ORBITALS: + Active Orbitals ... natural + Internal Orbitals ... canonical + External Orbitals ... canonical + +------------------ +CAS-SCF ITERATIONS +------------------ + + +MACRO-ITERATION 1: + --- Inactive Energy E0 = -64.59706238 Eh +CI-ITERATION 0: + -75.921436741 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.921218694 0.000000000000 ( 0.00) + -75.919790146 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + + <<<<<<<<<<<<<<<<<>>>>>>>>>>>>>>>>> + +BLOCK 0 MULT= 3 NROOTS= 1 +ROOT 0: E= -75.9214367411 Eh + 0.98646 [ 34]: 22110 + 0.01120 [ 3]: 02112 + +BLOCK 1 MULT= 1 NROOTS= 2 +ROOT 0: E= -75.9212186944 Eh + 0.98622 [ 43]: 22110 + 0.01120 [ 5]: 02112 +ROOT 1: E= -75.9197901457 Eh 0.039 eV 313.5 cm**-1 + 0.97500 [ 38]: 21210 + 0.01108 [ 2]: 01212 + 0.01028 [ 44]: 22200 + + <<<<<<<<<<<<<<<<<>>>>>>>>>>>>>>>>> + + E(CAS)= -75.920970581 Eh DE= 0.000000e+00 + --- Energy gap subspaces: Ext-Act = -0.635 Act-Int = 0.367 + N(occ)= 1.97609 1.75129 1.24990 0.99844 0.02427 + ||g|| = 8.397352e-04 Max(G)= -3.753948e-04 Rot=27,2 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.000154651 Max(X)(2,1) = -0.000086777 + --- SFit(Active Orbitals) + +MACRO-ITERATION 2: + --- Inactive Energy E0 = -64.59719117 Eh +CI-ITERATION 0: + -75.921436801 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.921218748 0.000000000000 ( 0.00) + -75.919790147 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.920970624 Eh DE= -4.355104e-08 + --- Energy gap subspaces: Ext-Act = -0.635 Act-Int = 0.367 + N(occ)= 1.97609 1.75129 1.24990 0.99844 0.02428 + ||g|| = 1.684980e-04 Max(G)= -8.966237e-05 Rot=27,2 + ---- THE CAS-SCF GRADIENT HAS CONVERGED ---- + --- FINALIZING ORBITALS --- + ---- DOING ONE FINAL ITERATION FOR PRINTING ---- + --- Canonicalize Internal Space + --- Canonicalize External Space + +MACRO-ITERATION 3: + --- Inactive Energy E0 = -64.59719117 Eh + --- All densities will be recomputed +CI-ITERATION 0: + -75.921436801 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.921218748 0.000000000000 ( 0.00) + -75.919790147 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.920970624 Eh DE= -7.105427e-14 + --- Energy gap subspaces: Ext-Act = -0.635 Act-Int = 0.367 + N(occ)= 1.97609 1.75129 1.24990 0.99844 0.02428 + ||g|| = 1.684980e-04 Max(G)= 8.965345e-05 Rot=27,2 +-------------- +CASSCF RESULTS +-------------- + +Final CASSCF energy : -75.920970624 Eh -2065.9146 eV + +---------------- +ORBITAL ENERGIES +---------------- + + NO OCC E(Eh) E(eV) + 0 2.0000 -20.630782 -561.3921 + 1 2.0000 -1.165791 -31.7228 + 2 1.9761 -0.798667 -21.7328 + 3 1.7513 -0.468473 -12.7478 + 4 1.2499 -0.324237 -8.8229 + 5 0.9984 -0.172139 -4.6841 + 6 0.0243 0.688341 18.7307 + 7 0.0000 0.053548 1.4571 + 8 0.0000 0.090367 2.4590 + 9 0.0000 0.193055 5.2533 + 10 0.0000 0.193466 5.2645 + 11 0.0000 0.246352 6.7036 + 12 0.0000 0.265773 7.2320 + 13 0.0000 0.324566 8.8319 + 14 0.0000 0.338717 9.2169 + 15 0.0000 0.388763 10.5788 + 16 0.0000 0.411816 11.2061 + 17 0.0000 0.467728 12.7275 + 18 0.0000 0.493155 13.4194 + 19 0.0000 0.784138 21.3375 + 20 0.0000 0.812550 22.1106 + 21 0.0000 0.976668 26.5765 + 22 0.0000 0.992821 27.0160 + 23 0.0000 1.110372 30.2147 + 24 0.0000 1.133951 30.8564 + 25 0.0000 1.239992 33.7419 + 26 0.0000 1.397899 38.0388 + 27 0.0000 1.400850 38.1191 + 28 0.0000 1.686587 45.8944 + 29 0.0000 1.819726 49.5173 + 30 0.0000 1.829731 49.7895 + 31 0.0000 1.898439 51.6591 + 32 0.0000 2.025537 55.1177 + 33 0.0000 2.086429 56.7746 + 34 0.0000 2.423443 65.9452 + 35 0.0000 2.777447 75.5782 + 36 0.0000 3.533797 96.1595 + 37 0.0000 3.540260 96.3354 + 38 0.0000 3.642507 99.1177 + 39 0.0000 3.661605 99.6373 + 40 0.0000 4.075758 110.9070 + + +--------------------------------------------- +CAS-SCF STATES FOR BLOCK 0 MULT= 3 NROOTS= 1 +--------------------------------------------- + +ROOT 0: E= -75.9214368009 Eh + 0.98645 [ 34]: 22110 + 0.01120 [ 3]: 02112 + + +--------------------------------------------- +CAS-SCF STATES FOR BLOCK 1 MULT= 1 NROOTS= 2 +--------------------------------------------- + +ROOT 0: E= -75.9212187480 Eh + 0.98621 [ 43]: 22110 + 0.01120 [ 5]: 02112 +ROOT 1: E= -75.9197901468 Eh 0.039 eV 313.5 cm**-1 + 0.97499 [ 38]: 21210 + 0.01108 [ 2]: 01212 + 0.01029 [ 44]: 22200 + + +----------------------------- +SA-CASSCF TRANSITION ENERGIES +------------------------------ + +LOWEST ROOT (ROOT 0 ,MULT 3) = -75.921436801 Eh -2065.927 eV + +STATE ROOT MULT DE/a.u. DE/eV DE/cm**-1 + 1: 0 1 0.000218 0.006 47.9 + 2: 1 1 0.001647 0.045 361.4 + + +-------------- +DENSITY MATRIX +-------------- + + 0 1 2 3 4 + 0 1.976091 0.000000 0.000000 -0.000000 0.000000 + 1 0.000000 1.751290 0.000000 -0.000000 -0.000000 + 2 0.000000 0.000000 1.249901 -0.000000 -0.000000 + 3 -0.000000 -0.000000 -0.000000 0.998443 0.000000 + 4 0.000000 -0.000000 -0.000000 0.000000 0.024275 +Trace of the electron density: 6.000000 +Extracting Spin-Density from 2-RDM (MULT=3) ... done +Extracting Spin-Density from 2-RDM (MULT=1) ... done + +------------------- +SPIN-DENSITY MATRIX +------------------- + + 0 1 2 3 4 + 0 0.000476 -0.000009 -0.000000 -0.000321 0.017285 + 1 -0.000009 0.000339 -0.000000 0.012902 0.000033 + 2 -0.000000 -0.000000 0.499009 -0.000000 -0.000000 + 3 -0.000321 0.012902 -0.000000 0.499657 0.000186 + 4 0.017285 0.000033 -0.000000 0.000186 0.000520 +Trace of the spin density: 1.000000 + +----------------- +ENERGY COMPONENTS +----------------- + +One electron energy : -116.148972616 Eh -3160.5742 eV +Two electron energy : 34.332767517 Eh 934.2421 eV +Nuclear repulsion energy : 5.895234475 Eh 160.4175 eV + ---------------- + -75.920970624 + +Kinetic energy : 75.861512372 Eh 2064.2967 eV +Potential energy : -151.782482996 Eh -4130.2113 eV +Virial ratio : -2.000783774 + ---------------- + -75.920970624 + +Core energy : -64.597191171 Eh -1757.7789 eV + + +---------------------------- +LOEWDIN ORBITAL-COMPOSITIONS +---------------------------- + + 0 1 2 3 4 5 + -20.63078 -1.16579 -0.79867 -0.46847 -0.32424 -0.17214 + 2.00000 2.00000 1.97609 1.75129 1.24990 0.99844 + -------- -------- -------- -------- -------- -------- + 0 O s 99.5 76.1 2.7 0.0 0.0 0.2 + 0 O pz 0.0 0.0 0.0 0.0 93.9 0.0 + 0 O px 0.0 7.0 47.1 24.1 0.0 0.3 + 0 O py 0.0 2.4 16.3 68.9 0.0 1.8 + 0 O dz2 0.0 0.0 0.4 0.0 0.0 0.0 + 0 O dx2y2 0.0 0.0 0.2 0.0 0.0 0.0 + 0 O dxy 0.0 0.0 0.8 0.0 0.0 0.0 + 1 H s 0.1 4.6 29.8 0.0 0.0 0.2 + 1 H pz 0.0 0.0 0.0 0.0 6.1 0.0 + 1 H px 0.3 7.1 1.9 1.7 0.0 0.0 + 1 H py 0.1 2.5 0.7 4.9 0.0 0.1 + 2 H s 0.0 0.2 0.0 0.2 0.0 97.3 + 2 H py 0.0 0.1 0.1 0.1 0.0 0.1 + + 6 7 8 9 10 11 + 0.68834 0.05355 0.09037 0.19306 0.19347 0.24635 + 0.02428 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 O s 7.2 0.4 0.1 0.0 0.4 2.2 + 0 O pz 0.0 0.0 0.0 89.8 0.0 0.0 + 0 O px 29.5 0.2 0.1 0.0 67.6 13.9 + 0 O py 10.3 0.8 0.1 0.0 19.9 58.6 + 0 O dz2 2.1 0.1 0.0 0.0 0.2 0.3 + 0 O dxz 0.0 0.0 0.0 0.2 0.0 0.0 + 0 O dx2y2 1.3 0.0 0.0 0.0 0.4 1.1 + 0 O dxy 4.5 0.2 0.0 0.0 0.2 1.2 + 1 H s 34.8 94.9 1.8 0.0 0.6 2.0 + 1 H pz 0.0 0.0 0.0 3.1 0.0 0.0 + 1 H px 7.6 0.7 0.1 0.0 1.0 1.1 + 1 H py 2.7 0.2 0.1 0.0 1.4 5.5 + 2 H s 0.0 2.2 95.6 0.0 0.0 1.2 + 2 H pz 0.0 0.0 0.0 6.8 0.0 0.0 + 2 H px 0.0 0.1 0.3 0.0 6.4 0.1 + 2 H py 0.0 0.2 1.8 0.0 1.9 12.8 + + 12 13 14 15 16 17 + 0.26577 0.32457 0.33872 0.38876 0.41182 0.46773 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 O s 78.4 0.0 4.6 2.8 0.0 4.6 + 0 O pz 0.0 3.9 0.0 0.0 9.1 0.0 + 0 O px 1.1 0.0 7.8 4.0 0.0 2.1 + 0 O py 0.7 0.0 0.3 1.3 0.0 4.5 + 0 O dz2 0.5 0.0 0.4 0.1 0.0 0.5 + 0 O dxz 0.0 0.6 0.0 0.0 6.1 0.0 + 0 O dyz 0.0 0.8 0.0 0.0 1.4 0.0 + 0 O dx2y2 0.4 0.0 0.1 4.9 0.0 0.6 + 0 O dxy 1.1 0.0 0.3 2.3 0.0 0.1 + 1 H s 1.5 0.0 1.1 0.2 0.0 3.2 + 1 H pz 0.0 14.6 0.0 0.0 70.5 0.0 + 1 H px 1.0 0.0 4.2 8.3 0.0 66.5 + 1 H py 0.4 0.0 1.1 37.2 0.0 1.7 + 2 H s 0.3 0.0 0.0 1.1 0.0 1.0 + 2 H pz 0.0 80.1 0.0 0.0 12.9 0.0 + 2 H px 8.3 0.0 74.0 0.1 0.0 7.8 + 2 H py 6.4 0.0 6.2 37.8 0.0 7.3 + + 18 19 20 21 22 23 + 0.49316 0.78414 0.81255 0.97667 0.99282 1.11037 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 O s 5.8 6.9 1.0 0.0 0.1 0.0 + 0 O pz 0.0 0.0 0.0 0.0 0.0 5.0 + 0 O px 3.4 1.9 0.1 0.0 0.1 0.0 + 0 O py 13.9 0.7 1.1 0.0 0.7 0.0 + 0 O dz2 0.4 4.8 3.9 0.0 68.1 0.0 + 0 O dxz 0.0 0.0 0.0 25.0 0.0 61.0 + 0 O dyz 0.0 0.0 0.0 74.7 0.0 20.4 + 0 O dx2y2 0.1 2.1 2.8 0.0 2.4 0.0 + 0 O dxy 0.6 7.5 0.1 0.0 23.8 0.0 + 1 H s 1.7 72.1 2.6 0.0 0.0 0.0 + 1 H pz 0.0 0.0 0.0 0.0 0.0 13.6 + 1 H px 4.4 0.9 0.0 0.0 0.0 0.0 + 1 H py 39.7 0.3 2.1 0.0 0.5 0.0 + 2 H s 4.3 2.6 85.6 0.0 3.4 0.0 + 2 H pz 0.0 0.0 0.0 0.2 0.0 0.0 + 2 H px 2.3 0.1 0.1 0.0 0.5 0.0 + 2 H py 23.2 0.1 0.5 0.0 0.4 0.0 + + 24 25 26 27 28 29 + 1.13395 1.23999 1.39790 1.40085 1.68659 1.81973 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 O s 0.2 3.2 0.0 0.0 27.1 0.0 + 0 O pz 0.0 0.0 94.7 0.0 0.0 0.1 + 0 O px 2.4 24.6 0.0 22.7 25.1 0.0 + 0 O py 1.3 7.7 0.0 72.0 7.4 0.0 + 0 O dz2 0.0 12.2 0.0 0.0 4.8 0.0 + 0 O dxz 0.0 0.0 1.6 0.0 0.0 0.1 + 0 O dyz 0.0 0.0 0.6 0.0 0.0 0.0 + 0 O dx2y2 67.9 3.9 0.0 1.3 3.6 0.0 + 0 O dxy 10.7 31.6 0.0 0.3 9.7 0.0 + 1 H s 0.3 11.1 0.0 0.0 15.7 0.0 + 1 H pz 0.0 0.0 3.1 0.0 0.0 1.3 + 1 H px 4.2 2.0 0.0 0.7 4.3 0.0 + 1 H py 9.4 1.1 0.0 1.9 0.2 0.0 + 2 H s 2.5 1.2 0.0 0.3 0.0 0.0 + 2 H pz 0.0 0.0 0.0 0.0 0.0 98.4 + 2 H px 0.2 0.0 0.0 0.1 1.9 0.0 + 2 H py 1.1 1.3 0.0 0.6 0.1 0.0 + + 30 31 32 33 34 35 + 1.82973 1.89844 2.02554 2.08643 2.42344 2.77745 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 O s 0.4 0.1 0.0 0.2 24.4 42.0 + 0 O pz 0.0 0.0 3.2 0.0 0.0 0.0 + 0 O px 0.3 0.1 0.0 0.4 4.3 6.9 + 0 O py 0.1 1.8 0.0 2.6 1.5 2.3 + 0 O dz2 0.1 0.1 0.0 0.2 0.7 7.5 + 0 O dxz 0.0 0.0 7.2 0.0 0.0 0.0 + 0 O dyz 0.0 0.0 2.7 0.0 0.0 0.0 + 0 O dx2y2 0.1 0.4 0.0 7.3 0.4 5.3 + 0 O dxy 0.6 0.1 0.0 3.0 1.4 17.0 + 1 H s 0.8 0.1 0.0 0.2 0.3 12.9 + 1 H pz 0.0 0.0 85.5 0.0 0.0 0.0 + 1 H px 0.0 1.6 0.0 20.5 48.6 4.4 + 1 H py 0.0 5.4 0.0 57.3 18.4 1.6 + 2 H s 0.0 0.2 0.0 0.6 0.0 0.0 + 2 H pz 0.0 0.0 1.4 0.0 0.0 0.0 + 2 H px 85.5 10.7 0.0 1.2 0.0 0.0 + 2 H py 11.9 79.3 0.0 6.5 0.0 0.0 + + 36 37 38 39 40 + 3.53380 3.54026 3.64251 3.66160 4.07576 + 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- + 0 O s 0.0 0.0 0.0 0.0 9.4 + 0 O pz 0.0 0.0 0.2 0.0 0.0 + 0 O px 0.0 0.0 0.0 0.1 2.8 + 0 O py 0.0 0.0 0.0 0.1 1.0 + 0 O dz2 0.0 75.2 0.0 0.1 17.4 + 0 O dxz 25.5 0.0 72.7 0.0 0.0 + 0 O dyz 74.5 0.0 24.9 0.0 0.0 + 0 O dx2y2 0.0 4.3 0.0 77.3 11.6 + 0 O dxy 0.0 20.4 0.0 20.4 42.2 + 1 H s 0.0 0.0 0.0 0.0 7.2 + 1 H pz 0.0 0.0 2.2 0.0 0.0 + 1 H px 0.0 0.0 0.0 0.5 6.2 + 1 H py 0.0 0.0 0.0 1.5 2.2 + +---------------------------- +LOEWDIN REDUCED ACTIVE MOs +---------------------------- + + 0 1 2 3 4 5 + -20.63078 -1.16579 -0.79867 -0.46847 -0.32424 -0.17214 + 2.00000 2.00000 1.97609 1.75129 1.24990 0.99844 + -------- -------- -------- -------- -------- -------- + 0 O s 99.5 76.1 2.7 0.0 0.0 0.2 + 0 O pz 0.0 0.0 0.0 0.0 93.9 0.0 + 0 O px 0.0 7.0 47.1 24.1 0.0 0.3 + 0 O py 0.0 2.4 16.3 68.9 0.0 1.8 + 1 H s 0.1 4.6 29.8 0.0 0.0 0.2 + 1 H pz 0.0 0.0 0.0 0.0 6.1 0.0 + 1 H px 0.3 7.1 1.9 1.7 0.0 0.0 + 2 H s 0.0 0.2 0.0 0.2 0.0 97.3 + + 6 7 8 9 10 11 + 0.68834 0.05355 0.09037 0.19306 0.19347 0.24635 + 0.02428 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 O s 7.2 0.4 0.1 0.0 0.4 2.2 + 0 O pz 0.0 0.0 0.0 89.8 0.0 0.0 + 0 O px 29.5 0.2 0.1 0.0 67.6 13.9 + 0 O py 10.3 0.8 0.1 0.0 19.9 58.6 + 1 H s 34.8 94.9 1.8 0.0 0.6 2.0 + 1 H px 7.6 0.7 0.1 0.0 1.0 1.1 + 1 H py 2.7 0.2 0.1 0.0 1.4 5.5 + 2 H s 0.0 2.2 95.6 0.0 0.0 1.2 + 2 H pz 0.0 0.0 0.0 6.8 0.0 0.0 + 2 H px 0.0 0.1 0.3 0.0 6.4 0.1 + 2 H py 0.0 0.2 1.8 0.0 1.9 12.8 + +------------------------------------------------------------------------------ + ORCA POPULATION ANALYSIS +------------------------------------------------------------------------------ +Input electron density ... ho-h_cas_aDZ_scanSA.scfp +Input spin density ... ho-h_cas_aDZ_scanSA.scfr +BaseName (.gbw .S,...) ... ho-h_cas_aDZ_scanSA + + ******************************** + * MULLIKEN POPULATION ANALYSIS * + ******************************** + +------------------------------------------ +MULLIKEN ATOMIC CHARGES AND SPIN DENSITIES +------------------------------------------ + 0 O : -0.197083 0.513057 + 1 H : 0.201177 -0.014818 + 2 H : -0.004094 0.501761 +Sum of atomic charges : -0.0000000 +Sum of atomic spin densities: 1.0000000 + +--------------------------------------------------- +MULLIKEN REDUCED ORBITAL CHARGES AND SPIN DENSITIES +--------------------------------------------------- +CHARGE + 0 O s : 3.909749 s : 3.909749 + pz : 1.236619 p : 4.285641 + px : 1.429675 + py : 1.619347 + dz2 : -0.000304 d : 0.001693 + dxz : 0.000970 + dyz : 0.000335 + dx2y2 : 0.001108 + dxy : -0.000417 + 1 H s : 0.725950 s : 0.725950 + pz : 0.011984 p : 0.072873 + px : 0.032716 + py : 0.028173 + 2 H s : 1.003412 s : 1.003412 + pz : -0.000008 p : 0.000682 + px : 0.000097 + py : 0.000593 + +SPIN + 0 O s : 0.003012 s : 0.003012 + pz : 0.493706 p : 0.509384 + px : 0.012364 + py : 0.003314 + dz2 : 0.000024 d : 0.000661 + dxz : 0.000387 + dyz : 0.000134 + dx2y2 : 0.000025 + dxy : 0.000091 + 1 H s : -0.019801 s : -0.019801 + pz : 0.004785 p : 0.004983 + px : 0.000133 + py : 0.000066 + 2 H s : 0.501694 s : 0.501694 + pz : -0.000003 p : 0.000067 + px : 0.000005 + py : 0.000065 + + + ******************************* + * LOEWDIN POPULATION ANALYSIS * + ******************************* + +----------------------------------------- +LOEWDIN ATOMIC CHARGES AND SPIN DENSITIES +----------------------------------------- + 0 O : 0.123923 0.489787 + 1 H : -0.138185 0.022473 + 2 H : 0.014262 0.487740 + +-------------------------------------------------- +LOEWDIN REDUCED ORBITAL CHARGES AND SPIN DENSITIES +-------------------------------------------------- +CHARGE + 0 O s : 3.568827 s : 3.568827 + pz : 1.173509 p : 4.275738 + px : 1.504584 + py : 1.597645 + dz2 : 0.007895 d : 0.031512 + dxz : 0.000219 + dyz : 0.000076 + dx2y2 : 0.005509 + dxy : 0.017813 + 1 H s : 0.692685 s : 0.692685 + pz : 0.075991 p : 0.445500 + px : 0.217822 + py : 0.151687 + 2 H s : 0.978648 s : 0.978648 + pz : 0.000106 p : 0.007090 + px : 0.001239 + py : 0.005745 + +SPIN + 0 O s : 0.001724 s : 0.001724 + pz : 0.468510 p : 0.488776 + px : 0.009131 + py : 0.011136 + dz2 : -0.000203 d : -0.000713 + dxz : 0.000087 + dyz : 0.000030 + dx2y2 : -0.000106 + dxy : -0.000521 + 1 H s : -0.009682 s : -0.009682 + pz : 0.030338 p : 0.032155 + px : 0.001188 + py : 0.000629 + 2 H s : 0.487285 s : 0.487285 + pz : 0.000042 p : 0.000455 + px : 0.000049 + py : 0.000363 + + + ***************************** + * MAYER POPULATION ANALYSIS * + ***************************** + + NA - Mulliken gross atomic population + ZA - Total nuclear charge + QA - Mulliken gross atomic charge + VA - Mayer's total valence + BVA - Mayer's bonded valence + FA - Mayer's free valence + + ATOM NA ZA QA VA BVA FA + 0 O 8.1971 8.0000 -0.1971 2.2880 0.8873 1.4007 + 1 H 0.7988 1.0000 0.2012 0.9499 0.8884 0.0614 + 2 H 1.0041 1.0000 -0.0041 1.0010 -0.0025 1.0035 + + Mayer bond orders larger than 0.100000 +B( 0-O , 1-H ) : 0.8891 + +------------------ +MOLECULAR ORBITALS +------------------ + 0 1 2 3 4 5 + -20.63078 -1.16579 -0.79867 -0.46847 -0.32424 -0.17214 + 2.00000 2.00000 1.97609 1.75129 1.24990 0.99844 + -------- -------- -------- -------- -------- -------- + 0O 1s 1.001298 -0.000765 -0.002182 -0.000030 0.000000 0.000205 + 0O 2s 0.001379 0.485998 -0.097779 -0.000133 -0.000000 0.012084 + 0O 3s -0.006881 0.542604 0.040420 0.000443 -0.000000 0.020968 + 0O 4s -0.003475 0.069759 0.029312 0.002661 -0.000000 0.010902 + 0O 1pz 0.000000 0.000000 0.000000 0.000004 0.668784 0.000000 + 0O 1px -0.000066 -0.157217 -0.435702 -0.332877 0.000002 0.007299 + 0O 1py 0.000040 0.092124 0.256762 -0.562816 0.000004 0.041840 + 0O 2pz 0.000000 0.000000 0.000000 0.000003 0.447275 0.000000 + 0O 2px -0.002315 -0.113408 -0.194325 -0.229371 0.000002 0.005677 + 0O 2py 0.001362 0.066552 0.113974 -0.387844 0.000003 0.030253 + 0O 3pz 0.000000 0.000000 0.000000 0.000000 0.045789 0.000000 + 0O 3px -0.001145 0.001739 -0.027509 -0.028552 0.000000 -0.002415 + 0O 3py 0.000789 -0.003084 0.019624 -0.051252 0.000000 0.010548 + 0O 1dz2 -0.000181 0.000742 0.011838 -0.000002 -0.000000 0.000814 + 0O 1dxz -0.000000 -0.000000 0.000000 0.000000 0.010764 0.000000 + 0O 1dyz -0.000000 -0.000000 0.000000 -0.000000 -0.006358 -0.000000 + 0O 1dx2y2 0.000025 -0.000776 -0.009725 -0.010428 0.000000 0.000919 + 0O 1dxy -0.000050 0.001362 0.017748 -0.005738 0.000000 0.001172 + 0O 2dz2 0.000161 0.005170 -0.008902 0.000043 -0.000000 -0.000435 + 0O 2dxz -0.000000 -0.000000 0.000000 0.000000 0.015549 0.000000 + 0O 2dyz -0.000000 -0.000000 0.000000 -0.000000 -0.009093 -0.000000 + 0O 2dx2y2 -0.000144 -0.005856 0.007428 -0.014175 0.000000 0.000155 + 0O 2dxy 0.000268 0.010501 -0.014016 -0.007950 0.000000 0.000002 + 1H 1s -0.000630 0.017516 -0.460685 0.000578 0.000000 -0.011894 + 1H 2s 0.006020 -0.078337 -0.058166 -0.002674 0.000000 -0.005290 + 1H 3s 0.000568 -0.005895 0.000558 -0.001627 0.000000 0.000614 + 1H 1pz 0.000000 0.000000 0.000000 0.000000 0.021106 0.000000 + 1H 1px 0.000490 -0.015371 0.048769 -0.012434 0.000000 0.001158 + 1H 1py -0.000280 0.008939 -0.028775 -0.020843 0.000000 0.001589 + 1H 2pz -0.000000 0.000000 0.000000 0.000000 0.005266 0.000000 + 1H 2px -0.002251 0.007751 -0.014454 -0.005410 0.000000 -0.000144 + 1H 2py 0.001275 -0.003491 0.006657 -0.010389 0.000000 -0.001129 + 2H 1s -0.000005 0.000646 0.002492 -0.019995 0.000000 -0.589204 + 2H 2s -0.000047 0.000985 -0.002490 -0.014084 0.000000 -0.492025 + 2H 3s -0.000177 0.000673 -0.004716 0.001496 -0.000000 -0.021647 + 2H 1pz 0.000000 0.000000 -0.000000 0.000000 0.000192 -0.000000 + 2H 1px -0.000008 0.000279 0.000048 -0.000496 0.000000 0.000535 + 2H 1py -0.000012 -0.000367 -0.001090 0.000832 -0.000000 -0.001602 + 2H 2pz -0.000000 -0.000000 0.000000 -0.000000 -0.000198 -0.000000 + 2H 2px 0.000039 0.000252 0.000794 -0.000328 -0.000000 0.001187 + 2H 2py 0.000063 -0.002382 0.002009 0.000879 0.000000 -0.006064 + 6 7 8 9 10 11 + 0.68834 0.05355 0.09037 0.19306 0.19347 0.24635 + 0.02428 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0O 1s -0.080660 -0.007481 -0.004711 -0.000000 -0.010724 -0.020703 + 0O 2s -0.327950 0.002974 -0.016103 0.000000 0.012170 -0.000073 + 0O 3s -0.301535 0.122966 0.024581 0.000007 0.234763 0.413395 + 0O 4s -0.129341 1.650277 0.235349 0.000026 0.906543 2.543904 + 0O 1pz 0.000000 0.000000 0.000000 -0.150511 0.000004 -0.000000 + 0O 1px -0.661381 -0.033776 0.000573 -0.000003 -0.098588 0.017699 + 0O 1py 0.391870 0.012447 -0.003898 -0.000003 -0.101789 0.113467 + 0O 2pz -0.000000 0.000000 -0.000000 -0.296919 0.000009 -0.000000 + 0O 2px -0.139078 0.081421 0.006394 -0.000004 -0.127545 0.181186 + 0O 2py 0.083097 -0.053865 -0.004487 -0.000006 -0.221794 0.174034 + 0O 3pz -0.000000 0.000000 0.000000 1.236077 -0.000035 0.000000 + 0O 3px 0.004685 0.416289 0.259116 0.000039 1.375946 1.488977 + 0O 3py -0.006452 -0.273611 -0.413393 0.000012 0.403650 -1.871376 + 0O 1dz2 0.016752 -0.002132 -0.000155 0.000000 0.004372 0.007211 + 0O 1dxz -0.000000 0.000000 -0.000000 -0.010994 0.000000 -0.000000 + 0O 1dyz -0.000000 0.000000 -0.000000 0.006486 -0.000000 0.000000 + 0O 1dx2y2 -0.016872 0.001412 0.001066 -0.000000 -0.012484 -0.002744 + 0O 1dxy 0.030696 -0.003414 0.001375 0.000000 0.000999 0.012947 + 0O 2dz2 -0.001835 -0.017249 -0.003134 -0.000000 -0.014878 -0.029621 + 0O 2dxz -0.000000 -0.000000 0.000000 0.036797 -0.000001 0.000000 + 0O 2dyz -0.000000 -0.000000 0.000000 -0.020230 0.000001 -0.000000 + 0O 2dx2y2 -0.001401 0.013392 0.000422 0.000001 0.041230 0.006288 + 0O 2dxy 0.002167 -0.025760 -0.012564 -0.000000 -0.002706 -0.046583 + 1H 1s 0.977725 0.060484 0.012964 -0.000002 -0.064170 -0.130216 + 1H 2s 0.267684 -0.715294 -0.279691 -0.000032 -1.139715 -2.649135 + 1H 3s 0.011323 -1.899368 -0.686735 -0.000006 -0.204440 -0.994678 + 1H 1pz -0.000000 0.000000 0.000000 0.009606 -0.000000 0.000000 + 1H 1px -0.049269 0.011529 0.002581 0.000000 0.016526 0.020459 + 1H 1py 0.029333 -0.008183 -0.005271 0.000000 0.000293 -0.020386 + 1H 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-0.147838 + 1H 1pz 0.002443 -0.000000 0.157154 0.000001 -0.000000 + 1H 1px 0.000000 -0.002409 0.000000 -0.059274 0.982991 + 1H 1py -0.000000 -0.031895 0.000001 -0.130271 -0.586979 + 1H 2pz -0.005818 0.000000 -0.436230 -0.000002 0.000000 + 1H 2px 0.000000 0.013633 -0.000001 0.254529 0.695530 + 1H 2py -0.000000 0.062365 -0.000001 0.335944 -0.416937 + 2H 1s -0.000000 -0.030066 -0.000000 0.037082 -0.027128 + 2H 2s 0.000000 0.072734 0.000000 -0.051065 0.033859 + 2H 3s 0.000000 0.023211 -0.000000 0.013798 -0.009383 + 2H 1pz 0.018061 -0.000000 -0.002331 -0.000000 -0.000000 + 2H 1px -0.000000 -0.024064 -0.000000 0.009474 0.003687 + 2H 1py 0.000000 0.020759 0.000000 -0.034917 0.028687 + 2H 2pz -0.029290 0.000000 -0.008816 -0.000000 0.000000 + 2H 2px -0.000000 0.052208 0.000000 -0.013227 -0.014757 + 2H 2py -0.000000 -0.064360 -0.000000 0.076521 -0.043230 + + + +------------------------------------------------------------- + Forming the transition density ... done in 0.0 sec +------------------------------------------------------------- +Memory for address arrays ... done +Make address arrays ... done +Memory for buffers ... done +Setting up spin-function prototypes ... (MAXOPEN=4) 2 4 6 done +Trivial cases - DOMO's ... done ( 0.0 MB) +Number of open shells ... 2 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Number of open shells ... 4 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Coupling container construction done +Memory for address arrays ... done +Make address arrays ... done +Memory for buffers ... done +Setting up spin-function prototypes ... (MAXOPEN=4) 0 2 4 6 done +Trivial cases - DOMO's ... done ( 0.0 MB) +Number of open shells ... 0 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Number of open shells ... 2 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Number of open shells ... 4 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Coupling container construction done + +-------------- +CASSCF TIMINGS +-------------- + +Total time ... 2.2 sec +Sum of individual times ... 1.9 sec ( 84.0%) + +Calculation of AO operators + F(Core) operator ... 0.0 sec ( 1.6%) + G(Act) operator ... 0.0 sec ( 0.6%) +Calculation of MO transformed quantities + J(MO) operators ... 0.8 sec ( 35.0%) + AO->MO one electron integrals ... 0.0 sec ( 0.0%) +Configuration interaction steps + CI-setup phase ... 0.2 sec ( 11.2%) + CI-solution phase ... 0.7 sec ( 33.8%) + Generation of densities ... 0.0 sec ( 0.2%) +Orbital improvement steps + Orbital gradient ... 0.0 sec ( 0.1%) + O(1) converger ... 0.0 sec ( 0.5%) +CPCM steps + Total CPCM time ... 0.0 sec ( 0.5%) +Properties ... 0.0 sec ( 0.4%) + SOC integral calculation ... 0.0 sec ( 0.0%) + SSC RMEs (incl. integrals) ... 0.0 sec ( 0.0%) + SOC RMEs ... 0.0 sec ( 0.0%) + +Maximum memory used throughout the entire CASSCF-calculation: 30.8 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +------------------------------------------------------------------------------ + ORCA PROPERTY INTEGRAL CALCULATIONS +------------------------------------------------------------------------------ + +GBWName ... ho-h_cas_aDZ_scanSA.gbw +Number of atoms ... 3 +Number of basis functions ... 47 +Max core memory ... 2000 MB + +Dipole integrals ... YES +Quadrupole integrals ... NO +Linear momentum integrals ... NO +Angular momentum integrals ... YES +Higher moments length integrals ... NO +Higher moments velocity integrals ... NO +Kinetic energy integrals ... NO +GIAO right hand sides ... NO +GIAO dipole derivative integrals ... NO +SOC integrals ... NO +EPR diamagnetic integrals (GIAO) ... NO +EPR gauge integrals ... NO +Field gradient integrals ... NO ( 0 nuclei) +Spin-dipole/Fermi contact integrals ... NO ( 0 nuclei) +Contact density integrals ... NO ( 0 nuclei) +Nucleus-orbit integrals ... NO ( 0 nuclei) +Geometric perturbations ... NO ( 3 nuclei) + +Choice of electric origin ... Center of mass +Position of electric origin ... ( 0.2805, -2.1240, -0.0080) +Choice of magnetic origin ... GIAO +Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) + +Calculating integrals ... Electric Dipole (Length) done ( 0.0 sec) +Calculating integrals ... Angular Momentum (ElOri) done ( 0.0 sec) + +Property integrals calculated in 0.0 sec + +Maximum memory used throughout the entire PROPINT-calculation: 3.7 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + ORCA-CASSCF +------------------------------------------------------------------------------- + +Setting up the integral package ... done + + +========================================== +CASSCF UV, CD spectra and dipole moments +========================================== +Calculating Transition_Moments ... + +-------------- +CASSCF TIMINGS +-------------- + +Total time ... 0.1 sec +Sum of individual times ... 0.1 sec ( 94.8%) + +Calculation of AO operators +Calculation of MO transformed quantities +Configuration interaction steps + CI-setup phase ... 0.1 sec ( 94.8%) +Orbital improvement steps + +Maximum memory used throughout the entire CASSCF-calculation: 25.6 MB + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -75.920970624132 +------------------------- -------------------- + + *** OPTIMIZATION RUN DONE *** + + +Storing optimized geometry in ho-h_cas_aDZ_scanSA.006.xyz ... done +Storing optimized geometry and energy in ho-h_cas_aDZ_scanSA.xyzall ... done +Storing actual gbw-file in ho-h_cas_aDZ_scanSA.006.gbw ... done + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +------------------------------------------------------------------------------ + ORCA PROPERTY CALCULATIONS +------------------------------------------------------------------------------ + +GBWName ... ho-h_cas_aDZ_scanSA.gbw +Number of atoms ... 3 +Number of basis functions ... 47 +Max core memory ... 2000 MB + +Electric properties: +Dipole moment ... YES +Quadrupole moment ... NO +Static polarizability (Dipole/Dipole) ... NO +Static polarizability (Dipole/Quad.) ... NO +Static polarizability (Quad./Quad.) ... NO +Static polarizability (Velocity) ... NO + +Atomic electric properties: +Dipole moment ... NO +Quadrupole moment ... NO +Static polarizability ... NO + +Choice of electric origin ... Center of mass +Position of electric origin ... 0.280549 -2.123966 -0.008039 + +General magnetic properties: +Magnetizability ... NO + +EPR properties: +g-Tensor (aka g-matrix) ... NO +Zero-Field splitting spin-orbit ... NO +Zero-field splitting spin-spin ... NO +Hyperfine couplings ... NO ( 0 nuclei) +Quadrupole couplings ... NO ( 0 nuclei) +Contact density ... NO ( 0 nuclei) + +NMR properties: +Chemical shifts ... NO ( 0 nuclei) +Spin-rotation constants ... NO ( 0 nuclei) +Spin-spin couplings ... NO ( 0 nuclei, 0 pairs) + +Choice of magnetic origin ... GIAO +Position of magnetic origin ... 0.000000 0.000000 0.000000 + +Properties with geometric perturbations: +SCF Hessian ... NO +IR spectrum ... NO +VCD spectrum ... NO +X-ray spectroscopy properties: +SCF XES/XAS/RIXS spectra ... NO + + +------------- +DIPOLE MOMENT +------------- + +Method : CASSCF +Type of density : Electron Density +Level : Unrelaxed density +State : -1 +Multiplicity : -1 +Irrep : 0 +Energy : -75.9209706241321385 Eh +Relativity type : +Basis : AO + X Y Z +Electronic contribution: 0.806388754 -2.229366239 -0.000000027 +Nuclear contribution : -0.236011882 1.869563043 0.000000000 + ----------------------------------------- +Total Dipole Moment : 0.570376872 -0.359803196 -0.000000027 + ----------------------------------------- +Magnitude (a.u.) : 0.674379801 +Magnitude (Debye) : 1.714137229 + + + +-------------------- +Rotational spectrum +-------------------- + +Rotational constants in cm-1: 56.585515 1.822719 1.765838 +Rotational constants in MHz : 1696391.055955 54643.739682 52938.497562 + +Dipole components along the rotational axes: +x,y,z [a.u.] : 0.571657 -0.357766 -0.000000 +x,y,z [Debye]: 1.453036 -0.909369 -0.000000 + + + +Dipole moment calculation done in 0.0 sec + +Maximum memory used throughout the entire PROP-calculation: 4.0 MB + + ************************************************************* + * RELAXED SURFACE SCAN STEP 7 * + * * + * Bond ( 2, 0) : 2.76000000 * + ************************************************************* + +Geometry optimization settings: +Update method Update .... BFGS +Choice of coordinates CoordSys .... (2022) Redundant Internals +Initial Hessian InHess .... Almloef's Model +Max. no of cycles MaxIter .... 50 + +Convergence Tolerances: +Energy Change TolE .... 5.0000e-06 Eh +Max. Gradient TolMAXG .... 3.0000e-04 Eh/bohr +RMS Gradient TolRMSG .... 1.0000e-04 Eh/bohr +Max. Displacement TolMAXD .... 4.0000e-03 bohr +RMS Displacement TolRMSD .... 2.0000e-03 bohr +Strict Convergence .... False + +------------------------------------------------------------------------------ + ORCA OPTIMIZATION COORDINATE SETUP +------------------------------------------------------------------------------ + +The optimization will be done in redundant internal coordinates (2022) +Making redundant internal coordinates ... (2022 redundants) done +Evaluating the initial hessian ... (Almloef) done +Evaluating the coordinates ... done +Calculating the B-matrix .... done +Calculating the G-matrix .... done +Diagonalizing the G-matrix .... done +Will constrain atom 0 coordinate 3 +Will constrain atom 1 coordinate 3 +Will constrain atom 2 coordinate 3 +The first mode is .... 3 +The number of degrees of freedom .... 3 +Storing new coordinates .... done + + ----------------------------------------------------------------- + Redundant Internal Coordinates + + + ----------------------------------------------------------------- + Definition Initial Value Approx d2E/dq + ----------------------------------------------------------------- + 1. B(H 1,O 0) 1.0608 0.486723 + 2. B(H 2,O 0) 2.7600 0.000327 C + 3. B(H 2,H 1) 3.6997 0.000003 + 4. A(H 1,O 0,H 2) 147.6251 0.132245 + 5. A(O 0,H 1,H 2) 23.5438 0.101408 + 6. A(O 0,H 2,H 1) 8.8312 0.091375 + ----------------------------------------------------------------- + +Number of atoms .... 3 +Number of degrees of freedom .... 6 + + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 1 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + O 0.133177 -1.147410 -0.004254 + H 1.001249 -1.757069 -0.004254 + H -0.924993 1.401684 -0.004254 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 O 8.0000 0 15.999 0.251667 -2.168290 -0.008039 + 1 H 1.0000 0 1.008 1.892086 -3.320380 -0.008039 + 2 H 1.0000 0 1.008 -1.747984 2.648798 -0.008039 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + H 1 0 0 0.977979267730 0.00000000 0.00000000 + H 1 2 0 2.966666641338 142.96685784 0.00000000 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + H 1 0 0 1.848112980662 0.00000000 0.00000000 + H 1 2 0 5.606187482769 142.96685784 0.00000000 + +--------------------- +BASIS SET INFORMATION +--------------------- +There are 2 groups of distinct atoms + + Group 1 Type O : 18s5p2d contracted to 4s3p2d pattern {8811/311/11} + Group 2 Type H : 5s2p contracted to 3s2p pattern {311/11} + +Atom 0O basis set group => 1 +Atom 1H basis set group => 2 +Atom 2H basis set group => 2 + +------------------------- +BASIS SET IN INPUT FORMAT +------------------------- + + # Basis set for element : H + NewGTO H + S 3 + 1 13.0100000000 0.0334987264 + 2 1.9620000000 0.2348008012 + 3 0.4446000000 0.8136829579 + S 1 + 1 0.1220000000 1.0000000000 + S 1 + 1 0.0297400000 1.0000000000 + P 1 + 1 0.7270000000 1.0000000000 + P 1 + 1 0.1410000000 1.0000000000 + end; + + # Basis set for element : O + NewGTO O + S 8 + 1 11720.0000000000 0.0007096459 + 2 1759.0000000000 0.0054672723 + 3 400.8000000000 0.0278231186 + 4 113.7000000000 0.1047477397 + 5 37.0300000000 0.2829208464 + 6 13.2700000000 0.4484952387 + 7 5.0250000000 0.2708168852 + 8 1.0130000000 0.0154502916 + S 8 + 1 11720.0000000000 -0.0003144434 + 2 1759.0000000000 -0.0024821377 + 3 400.8000000000 -0.0123163554 + 4 113.7000000000 -0.0505389173 + 5 37.0300000000 -0.1393849033 + 6 13.2700000000 -0.3250774948 + 7 5.0250000000 -0.2298483076 + 8 1.0130000000 1.0953793468 + S 1 + 1 0.3023000000 1.0000000000 + S 1 + 1 0.0789600000 1.0000000000 + P 3 + 1 17.7000000000 0.0626791663 + 2 3.8540000000 0.3335365659 + 3 1.0460000000 0.7412396416 + P 1 + 1 0.2753000000 1.0000000000 + P 1 + 1 0.0685600000 1.0000000000 + D 1 + 1 1.1850000000 1.0000000000 + D 1 + 1 0.3320000000 1.0000000000 + end; + + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA STARTUP CALCULATIONS +------------------------------------------------------------------------------ +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021, v3 2022-2024 +------------------------------------------------------------------------------ + + +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 3 +Number of basis functions ... 47 +Number of shells ... 25 +Maximum angular momentum ... 2 +Integral batch strategy ... SHARK/LIBINT Hybrid +RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) +Printlevel ... 1 +Contraction scheme used ... PARTIAL GENERAL contraction +Prescreening option ... SCHWARTZ + Thresh ... 2.500e-11 + Tcut ... 2.500e-12 + Tpresel ... 2.500e-12 +Coulomb Range Separation ... NOT USED +Exchange Range Separation ... NOT USED +Multipole approximations ... NOT USED +Finite Nucleus Model ... NOT USED +CABS basis ... NOT available +Auxiliary Coulomb fitting basis ... NOT available +Auxiliary J/K fitting basis ... NOT available +Auxiliary Correlation fitting basis ... NOT available +Auxiliary 'external' fitting basis ... NOT available + +Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 25 +Save PGC pre-screening integrals ... done ( 0.0 sec) Dimension = 25 +Calculate PGC overlap integrals ... done ( 0.0 sec) Dimension = 19 +Calculating pre-screening integrals (ORCA) ... done ( 0.1 sec) Dimension = 19 +Check shell pair data ... done ( 0.0 sec) +Shell pair information +Shell pair cut-off parameter TPreSel ... 2.5e-12 +Total number of shell pairs ... 325 +Shell pairs after pre-screening ... 325 +Total number of primitive shell pairs ... 505 +Primitive shell pairs kept ... 474 + la=0 lb=0: 136 shell pairs + la=1 lb=0: 112 shell pairs + la=1 lb=1: 28 shell pairs + la=2 lb=0: 32 shell pairs + la=2 lb=1: 14 shell pairs + la=2 lb=2: 3 shell pairs + +Calculating one electron integrals ... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 5.667766924322 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 3.656e-03 +Time for diagonalization ... 0.000 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.001 sec +Total time needed ... 0.005 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit +Diffuse basis detected: some atoms will have their outermost + angular grid increased by 1. + +Total number of grid points ... 13613 +Total number of batches ... 214 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4538 + +--------------------- +SHARK GRID GENERATION +--------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit +Diffuse basis detected: some atoms will have their outermost + angular grid increased by 1. +Steep s-basis detected: some atoms will have their radial + grid points doubled. + +Total number of grid points ... 20173 +Total number of batches ... 317 +Average number of points per batch ... 63 +Average number of grid points per atom ... 6724 +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 0.3 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 11.4 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + ORCA GUESS + Start orbitals & Density for SCF / CASSCF +------------------------------------------------------------------------------- + +------------ +SCF SETTINGS +------------ +Hamiltonian: + Ab initio Hamiltonian Method .... Hartree-Fock(GTOs) + + +General Settings: + Integral files IntName .... ho-h_cas_aDZ_scanSA + Hartree-Fock type HFTyp .... CASSCF + Total Charge Charge .... 0 + Multiplicity Mult .... 1 + Number of Electrons NEL .... 10 + Basis Dimension Dim .... 41 + Nuclear Repulsion ENuc .... 5.6677669243 Eh + +--------------------- +INITIAL GUESS: MOREAD +--------------------- +Guess MOs are being read from file: ho-h_cas_aDZ_scanSA.gbw +Input Geometry matches current geometry (good) +Input basis set matches current basis set (good) +Occupation numbers will be reassigned to an Aufbau configuration +MOs were renormalized +Gram-Schmidt orthogonalization of all MOs with pivot on actives + ------------------ + INITIAL GUESS DONE ( 0.0 sec) + ------------------ + **** ENERGY FILE WAS UPDATED (ho-h_cas_aDZ_scanSA.en.tmp) **** +Finished Guess after 0.3 sec +Maximum memory used throughout the entire GUESS-calculation: 3.6 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + ORCA-CASSCF +------------------------------------------------------------------------------- + +Setting up the integral package ... Building the CAS space ... done (35 configurations for Mult=3) +Building the CAS space ... done (45 configurations for Mult=1) + +SYSTEM-SPECIFIC SETTINGS: +Number of active electrons ... 6 +Number of active orbitals ... 5 +Total number of electrons ... 10 +Total number of orbitals ... 41 + +Determined orbital ranges: + Internal 0 - 1 ( 2 orbitals) + Active 2 - 6 ( 5 orbitals) + External 7 - 40 ( 34 orbitals) +Number of rotation parameters ... 248 + +CI-STEP: +CI strategy ... General CI +Number of multiplicity blocks ... 2 +BLOCK 0 WEIGHT= 0.5000 + Multiplicity ... 3 + #(Configurations) ... 35 + #(CSFs) ... 45 + #(Roots) ... 1 + ROOT=0 WEIGHT= 0.500000 + +BLOCK 1 WEIGHT= 0.5000 + Multiplicity ... 1 + #(Configurations) ... 45 + #(CSFs) ... 50 + #(Roots) ... 2 + ROOT=0 WEIGHT= 0.250000 + ROOT=1 WEIGHT= 0.250000 + + PrintLevel ... 1 + N(GuessMat) ... 2048 + MaxDim(CI) ... 10 + MaxIter(CI) ... 64 + Energy Tolerance CI ... 2.50e-09 + Residual Tolerance CI ... 2.50e-09 + Shift(CI) ... 1.00e-04 + +INTEGRAL-TRANSFORMATION-STEP: + Algorithm ... EXACT + +ORBITAL-IMPROVEMENT-STEP: + Algorithm ... SuperCI(PT) + Default Parametrization ... CAYLEY + Act-Act rotations ... depends on algorithm used + + Note: SuperCI(PT) will ignore FreezeIE, FreezeAct and FreezeGrad. In general Default settings are encouraged. + In conjunction with ShiftUp, ShiftDn or GradScaling the performance of SuperCI(PT) is less optimal. + + MaxRot ... 2.00e-01 + Max. no of vectors (DIIS) ... 15 + DThresh (cut-off) metric ... 1.00e-06 + Switch step at gradient ... 3.00e-02 + Switch step at iteration ... 50 + Switch step to ... SuperCI(PT) + +SCF-SETTINGS: + Incremental ... on + RIJCOSX approximation ... off + RI-JK approximation ... off + AO integral handling ... DIRECT + Integral Neglect Thresh ... 2.50e-11 + Primitive cutoff TCut ... 2.50e-12 + Energy convergence tolerance ... 2.50e-08 + Orbital gradient convergence ... 2.50e-04 + Max. number of iterations ... 75 + + +FINAL ORBITALS: + Active Orbitals ... natural + Internal Orbitals ... canonical + External Orbitals ... canonical + +------------------ +CAS-SCF ITERATIONS +------------------ + + +MACRO-ITERATION 1: + --- Inactive Energy E0 = -64.72102605 Eh +CI-ITERATION 0: + -75.898241211 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.898004479 0.000000000000 ( 0.00) + -75.896747842 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + + <<<<<<<<<<<<<<<<<>>>>>>>>>>>>>>>>> + +BLOCK 0 MULT= 3 NROOTS= 1 +ROOT 0: E= -75.8982412105 Eh + 0.98010 [ 34]: 22110 + 0.01550 [ 3]: 02112 + 0.00254 [ 18]: 12111 + +BLOCK 1 MULT= 1 NROOTS= 2 +ROOT 0: E= -75.8980044787 Eh + 0.97978 [ 43]: 22110 + 0.01550 [ 5]: 02112 + 0.00256 [ 22]: 12111 +ROOT 1: E= -75.8967478420 Eh 0.034 eV 275.8 cm**-1 + 0.96466 [ 38]: 21210 + 0.01534 [ 2]: 01212 + 0.01370 [ 44]: 22200 + + <<<<<<<<<<<<<<<<<>>>>>>>>>>>>>>>>> + + E(CAS)= -75.897808685 Eh DE= 0.000000e+00 + --- Energy gap subspaces: Ext-Act = -0.522 Act-Int = 0.413 + N(occ)= 1.96606 1.75157 1.24985 0.99746 0.03506 + ||g|| = 1.114831e+00 Max(G)= 1.050895e+00 Rot=6,0 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.073303703 Max(X)(2,1) = -0.047168840 + --- SFit(Active Orbitals) + +MACRO-ITERATION 2: + --- Inactive Energy E0 = -64.69825785 Eh +CI-ITERATION 0: + -75.915009499 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.914664040 0.000000000000 ( 0.00) + -75.913611427 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.914573616 Eh DE= -1.676493e-02 + --- Energy gap subspaces: Ext-Act = -0.512 Act-Int = 0.381 + N(occ)= 1.96779 1.75172 1.24988 0.99752 0.03309 + ||g|| = 1.000414e-01 Max(G)= 5.437454e-02 Rot=6,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.028594044 Max(X)(2,1) = 0.021072776 + --- SFit(Active Orbitals) + +MACRO-ITERATION 3: + --- Inactive Energy E0 = -64.73063439 Eh +CI-ITERATION 0: + -75.915781814 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.915417254 0.000000000000 ( 0.00) + -75.914299874 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.915320189 Eh DE= -7.465729e-04 + --- Energy gap subspaces: Ext-Act = -0.513 Act-Int = 0.401 + N(occ)= 1.96749 1.75174 1.24988 0.99755 0.03333 + ||g|| = 5.191026e-02 Max(G)= 3.649749e-02 Rot=6,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.014709379 Max(X)(2,1) = 0.011263930 + --- SFit(Active Orbitals) + +MACRO-ITERATION 4: + --- Inactive Energy E0 = -64.75088082 Eh +CI-ITERATION 0: + -75.916094572 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.915723636 0.000000000000 ( 0.00) + -75.914599097 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.915627969 Eh DE= -3.077803e-04 + --- Energy gap subspaces: Ext-Act = -0.507 Act-Int = 0.415 + N(occ)= 1.96709 1.75177 1.24988 0.99758 0.03369 + ||g|| = 2.598581e-02 Max(G)= 1.764510e-02 Rot=6,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.012186652 Max(X)(2,1) = 0.010190708 + --- SFit(Active Orbitals) + +MACRO-ITERATION 5: + --- Inactive Energy E0 = -64.79043718 Eh +CI-ITERATION 0: + -75.916255125 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.915885871 0.000000000000 ( 0.00) + -75.914752411 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.915787133 Eh DE= -1.591636e-04 + --- Energy gap subspaces: Ext-Act = -0.494 Act-Int = 0.444 + N(occ)= 1.96603 1.75181 1.24988 0.99761 0.03468 + ||g|| = 6.615827e-03 Max(G)= 4.315852e-03 Rot=6,0 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.004905934 Max(X)(2,1) = 0.004194043 + --- SFit(Active Orbitals) + +MACRO-ITERATION 6: + --- Inactive Energy E0 = -64.80407186 Eh +CI-ITERATION 0: + -75.916261844 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.915891238 0.000000000000 ( 0.00) + -75.914764267 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.915794798 Eh DE= -7.664962e-06 + --- Energy gap subspaces: Ext-Act = -0.490 Act-Int = 0.455 + N(occ)= 1.96570 1.75181 1.24988 0.99761 0.03499 + ||g|| = 2.244477e-03 Max(G)= 1.089343e-03 Rot=34,2 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.000943219 Max(X)(2,1) = 0.000519156 + --- SFit(Active Orbitals) + +MACRO-ITERATION 7: + --- Inactive Energy E0 = -64.80503984 Eh +CI-ITERATION 0: + -75.916261922 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.915890397 0.000000000000 ( 0.00) + -75.914767559 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.915795450 Eh DE= -6.523691e-07 + --- Energy gap subspaces: Ext-Act = -0.490 Act-Int = 0.456 + N(occ)= 1.96571 1.75181 1.24988 0.99761 0.03498 + ||g|| = 7.460869e-04 Max(G)= -2.642921e-04 Rot=40,2 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.000497004 Max(X)(2,1) = 0.000316591 + --- SFit(Active Orbitals) + +MACRO-ITERATION 8: + --- Inactive Energy E0 = -64.80596301 Eh +CI-ITERATION 0: + -75.916261644 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.915889870 0.000000000000 ( 0.00) + -75.914769100 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.915795564 Eh DE= -1.139002e-07 + --- Energy gap subspaces: Ext-Act = -0.490 Act-Int = 0.456 + N(occ)= 1.96571 1.75181 1.24988 0.99761 0.03498 + ||g|| = 1.878403e-04 Max(G)= 1.129261e-04 Rot=6,1 + ---- THE CAS-SCF GRADIENT HAS CONVERGED ---- + --- FINALIZING ORBITALS --- + ---- DOING ONE FINAL ITERATION FOR PRINTING ---- + --- Canonicalize Internal Space + --- Canonicalize External Space + +MACRO-ITERATION 9: + --- Inactive Energy E0 = -64.80596301 Eh + --- All densities will be recomputed +CI-ITERATION 0: + -75.916261644 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.915889870 0.000000000000 ( 0.00) + -75.914769100 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.915795564 Eh DE= 2.756906e-11 + --- Energy gap subspaces: Ext-Act = -0.493 Act-Int = 0.456 + N(occ)= 1.96622 1.75206 1.24988 0.99760 0.03424 + ||g|| = 1.878402e-04 Max(G)= -1.132484e-04 Rot=6,1 +-------------- +CASSCF RESULTS +-------------- + +Final CASSCF energy : -75.915795564 Eh -2065.7738 eV + +---------------- +ORBITAL ENERGIES +---------------- + + NO OCC E(Eh) E(eV) + 0 2.0000 -20.636962 -561.5603 + 1 2.0000 -1.186603 -32.2891 + 2 1.9662 -0.730973 -19.8908 + 3 1.7521 -0.466685 -12.6992 + 4 1.2499 -0.322103 -8.7649 + 5 0.9976 -0.169274 -4.6062 + 6 0.0342 0.548227 14.9180 + 7 0.0000 0.054959 1.4955 + 8 0.0000 0.089760 2.4425 + 9 0.0000 0.194649 5.2967 + 10 0.0000 0.195131 5.3098 + 11 0.0000 0.253864 6.9080 + 12 0.0000 0.271566 7.3897 + 13 0.0000 0.324704 8.8356 + 14 0.0000 0.343806 9.3554 + 15 0.0000 0.392770 10.6878 + 16 0.0000 0.410181 11.1616 + 17 0.0000 0.463042 12.6000 + 18 0.0000 0.493837 13.4380 + 19 0.0000 0.803439 21.8627 + 20 0.0000 0.825438 22.4613 + 21 0.0000 0.979727 26.6597 + 22 0.0000 0.992118 26.9969 + 23 0.0000 1.107368 30.1330 + 24 0.0000 1.135548 30.8998 + 25 0.0000 1.269666 34.5494 + 26 0.0000 1.383507 37.6471 + 27 0.0000 1.393010 37.9057 + 28 0.0000 1.665734 45.3269 + 29 0.0000 1.823272 49.6138 + 30 0.0000 1.835793 49.9545 + 31 0.0000 1.913643 52.0729 + 32 0.0000 1.988799 54.1180 + 33 0.0000 2.049702 55.7752 + 34 0.0000 2.273411 61.8627 + 35 0.0000 2.780530 75.6621 + 36 0.0000 3.536067 96.2213 + 37 0.0000 3.541042 96.3566 + 38 0.0000 3.629162 98.7545 + 39 0.0000 3.654007 99.4306 + 40 0.0000 3.966387 107.9309 + + +--------------------------------------------- +CAS-SCF STATES FOR BLOCK 0 MULT= 3 NROOTS= 1 +--------------------------------------------- + +ROOT 0: E= -75.9162616435 Eh + 0.98080 [ 34]: 22110 + 0.01577 [ 3]: 02112 + + +--------------------------------------------- +CAS-SCF STATES FOR BLOCK 1 MULT= 1 NROOTS= 2 +--------------------------------------------- + +ROOT 0: E= -75.9158898699 Eh + 0.98041 [ 43]: 22110 + 0.01577 [ 5]: 02112 +ROOT 1: E= -75.9147690996 Eh 0.030 eV 246.0 cm**-1 + 0.96326 [ 38]: 21210 + 0.01570 [ 44]: 22200 + 0.01552 [ 2]: 01212 + 0.00287 [ 31]: 20220 + + +----------------------------- +SA-CASSCF TRANSITION ENERGIES +------------------------------ + +LOWEST ROOT (ROOT 0 ,MULT 3) = -75.916261644 Eh -2065.787 eV + +STATE ROOT MULT DE/a.u. DE/eV DE/cm**-1 + 1: 0 1 0.000372 0.010 81.6 + 2: 1 1 0.001493 0.041 327.6 + + +-------------- +DENSITY MATRIX +-------------- + + 0 1 2 3 4 + 0 1.966218 -0.000000 -0.000000 0.000000 0.000000 + 1 -0.000000 1.752062 -0.000000 -0.000000 -0.000000 + 2 -0.000000 -0.000000 1.249879 0.000000 -0.000000 + 3 0.000000 -0.000000 0.000000 0.997596 -0.000000 + 4 0.000000 -0.000000 -0.000000 -0.000000 0.034245 +Trace of the electron density: 6.000000 +Extracting Spin-Density from 2-RDM (MULT=3) ... done +Extracting Spin-Density from 2-RDM (MULT=1) ... done + +------------------- +SPIN-DENSITY MATRIX +------------------- + + 0 1 2 3 4 + 0 0.000701 -0.000023 0.000000 -0.000724 0.021076 + 1 -0.000023 0.000519 0.000000 0.015945 0.000109 + 2 0.000000 0.000000 0.498556 0.000000 0.000000 + 3 -0.000724 0.015945 0.000000 0.499467 0.000523 + 4 0.021076 0.000109 0.000000 0.000523 0.000757 +Trace of the spin density: 1.000000 + +----------------- +ENERGY COMPONENTS +----------------- + +One electron energy : -115.756499822 Eh -3149.8945 eV +Two electron energy : 34.172937334 Eh 929.8929 eV +Nuclear repulsion energy : 5.667766924 Eh 154.2278 eV + ---------------- + -75.915795564 + +Kinetic energy : 75.750933809 Eh 2061.2877 eV +Potential energy : -151.666729373 Eh -4127.0615 eV +Virial ratio : -2.002176366 + ---------------- + -75.915795564 + +Core energy : -64.805963013 Eh -1763.4599 eV + + +---------------------------- +LOEWDIN ORBITAL-COMPOSITIONS +---------------------------- + + 0 1 2 3 4 5 + -20.63696 -1.18660 -0.73097 -0.46669 -0.32210 -0.16927 + 2.00000 2.00000 1.96622 1.75206 1.24988 0.99760 + -------- -------- -------- -------- -------- -------- + 0 O s 99.7 79.6 1.8 0.0 0.0 0.4 + 0 O pz 0.0 0.0 0.0 0.0 95.1 0.0 + 0 O px 0.0 4.7 44.0 30.8 0.0 0.4 + 0 O py 0.0 2.2 21.0 63.3 0.0 2.4 + 0 O dz2 0.0 0.0 0.4 0.0 0.0 0.0 + 0 O dx2y2 0.0 0.0 0.1 0.0 0.0 0.0 + 0 O dxy 0.0 0.0 0.9 0.0 0.0 0.1 + 1 H s 0.0 4.2 29.3 0.0 0.0 0.3 + 1 H pz 0.0 0.0 0.0 0.0 4.8 0.0 + 1 H px 0.2 6.0 1.5 1.8 0.0 0.0 + 1 H py 0.1 2.9 0.8 3.6 0.0 0.1 + 2 H s 0.0 0.2 0.0 0.3 0.0 96.1 + 2 H py 0.0 0.2 0.2 0.1 0.0 0.1 + + 6 7 8 9 10 11 + 0.54823 0.05496 0.08976 0.19465 0.19513 0.25386 + 0.03424 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 O s 6.3 0.4 0.1 0.0 0.4 5.4 + 0 O pz 0.0 0.0 0.0 89.1 0.0 0.0 + 0 O px 27.6 0.2 0.1 0.0 65.7 14.0 + 0 O py 13.5 0.8 0.1 0.0 21.3 53.8 + 0 O dz2 2.1 0.1 0.0 0.0 0.1 0.3 + 0 O dxz 0.0 0.0 0.0 0.1 0.0 0.0 + 0 O dx2y2 0.7 0.0 0.0 0.0 0.3 1.5 + 0 O dxy 5.2 0.2 0.0 0.0 0.2 1.6 + 1 H s 36.3 95.1 1.8 0.0 0.5 2.6 + 1 H pz 0.0 0.0 0.0 3.4 0.0 0.0 + 1 H px 5.7 0.7 0.1 0.0 1.3 2.4 + 1 H py 2.8 0.2 0.1 0.0 1.6 5.5 + 2 H s 0.0 2.1 95.6 0.0 0.0 1.5 + 2 H pz 0.0 0.0 0.0 7.2 0.0 0.0 + 2 H px 0.0 0.1 0.3 0.0 6.5 1.4 + 2 H py 0.0 0.2 1.8 0.0 2.1 10.0 + + 12 13 14 15 16 17 + 0.27157 0.32470 0.34381 0.39277 0.41018 0.46304 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 O s 74.1 0.0 5.5 1.1 0.0 4.3 + 0 O pz 0.0 3.2 0.0 0.0 10.2 0.0 + 0 O px 1.3 0.0 8.2 5.1 0.0 1.8 + 0 O py 2.4 0.0 1.0 1.6 0.0 4.3 + 0 O dz2 0.5 0.0 0.5 0.0 0.0 0.3 + 0 O dxz 0.0 0.9 0.0 0.0 4.6 0.0 + 0 O dyz 0.0 1.3 0.0 0.0 1.2 0.0 + 0 O dx2y2 0.0 0.0 0.3 4.9 0.0 0.3 + 0 O dxy 1.2 0.0 0.5 1.5 0.0 0.1 + 1 H s 1.0 0.0 1.3 0.2 0.0 3.6 + 1 H pz 0.0 21.7 0.0 0.0 64.5 0.0 + 1 H px 0.9 0.0 6.4 10.3 0.0 62.7 + 1 H py 1.8 0.0 3.0 35.9 0.0 4.5 + 2 H s 0.5 0.0 0.1 1.0 0.0 1.1 + 2 H pz 0.0 73.0 0.0 0.0 19.6 0.0 + 2 H px 8.1 0.0 69.6 0.6 0.0 9.1 + 2 H py 8.2 0.0 3.6 37.7 0.0 8.0 + + 18 19 20 21 22 23 + 0.49384 0.80344 0.82544 0.97973 0.99212 1.10737 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 O s 7.5 7.3 0.5 0.0 0.1 0.0 + 0 O pz 0.0 0.0 0.0 0.0 0.0 3.5 + 0 O px 3.1 1.7 0.1 0.0 0.0 0.0 + 0 O py 13.8 0.6 1.7 0.0 0.7 0.0 + 0 O dz2 0.8 3.6 5.6 0.0 66.6 0.0 + 0 O dxz 0.0 0.0 0.0 32.4 0.0 56.6 + 0 O dyz 0.0 0.0 0.0 67.3 0.0 27.2 + 0 O dx2y2 0.0 1.4 2.5 0.0 0.5 0.0 + 0 O dxy 0.0 8.9 0.3 0.0 28.4 0.0 + 1 H s 1.9 74.3 0.3 0.0 0.0 0.0 + 1 H pz 0.0 0.0 0.0 0.0 0.0 12.7 + 1 H px 3.0 1.2 0.0 0.0 0.1 0.0 + 1 H py 35.9 0.7 2.1 0.0 0.5 0.0 + 2 H s 5.3 0.1 85.9 0.0 2.6 0.0 + 2 H pz 0.0 0.0 0.0 0.3 0.0 0.1 + 2 H px 3.3 0.1 0.2 0.0 0.5 0.0 + 2 H py 25.1 0.1 0.9 0.0 0.2 0.0 + + 24 25 26 27 28 29 + 1.13555 1.26967 1.38351 1.39301 1.66573 1.82327 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 O s 0.3 2.2 0.0 0.1 29.0 0.0 + 0 O pz 0.0 0.0 95.3 0.0 0.0 0.2 + 0 O px 3.1 25.5 0.0 24.2 24.4 0.0 + 0 O py 0.1 4.7 0.0 70.7 9.3 0.0 + 0 O dz2 0.0 13.3 0.0 0.3 4.2 0.0 + 0 O dxz 0.0 0.0 0.8 0.0 0.0 0.2 + 0 O dyz 0.0 0.0 0.4 0.0 0.0 0.0 + 0 O dx2y2 77.9 0.1 0.0 0.5 1.8 0.0 + 0 O dxy 1.6 34.3 0.0 0.1 9.9 0.0 + 1 H s 0.7 11.3 0.0 0.1 15.8 0.0 + 1 H pz 0.0 0.0 3.5 0.0 0.0 2.8 + 1 H px 4.9 2.2 0.0 0.6 3.8 0.0 + 1 H py 8.1 1.3 0.0 1.4 0.1 0.0 + 2 H s 2.3 3.0 0.0 0.8 0.0 0.0 + 2 H pz 0.0 0.0 0.0 0.0 0.0 96.8 + 2 H px 0.3 0.1 0.0 0.2 1.7 0.0 + 2 H py 0.7 2.0 0.0 0.9 0.0 0.0 + + 30 31 32 33 34 35 + 1.83579 1.91364 1.98880 2.04970 2.27341 2.78053 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 O s 0.3 0.2 0.0 0.3 20.1 46.6 + 0 O pz 0.0 0.0 3.2 0.0 0.0 0.0 + 0 O px 0.2 0.1 0.0 0.5 3.9 7.5 + 0 O py 0.2 2.0 0.0 2.3 1.9 3.5 + 0 O dz2 0.1 0.0 0.0 0.2 0.9 5.6 + 0 O dxz 0.0 0.0 5.6 0.0 0.0 0.0 + 0 O dyz 0.0 0.0 3.0 0.0 0.0 0.0 + 0 O dx2y2 0.0 0.5 0.0 7.6 0.3 2.1 + 0 O dxy 0.6 0.1 0.0 1.7 2.1 14.8 + 1 H s 0.8 0.2 0.0 0.3 0.1 13.9 + 1 H pz 0.0 0.0 85.1 0.0 0.0 0.0 + 1 H px 0.0 1.6 0.0 26.9 45.9 4.1 + 1 H py 0.1 5.1 0.0 51.6 24.8 1.9 + 2 H s 0.0 0.4 0.0 0.9 0.0 0.0 + 2 H pz 0.0 0.0 3.1 0.0 0.0 0.0 + 2 H px 85.7 10.2 0.0 1.7 0.0 0.0 + 2 H py 12.0 79.8 0.0 5.9 0.1 0.0 + + 36 37 38 39 40 + 3.53607 3.54104 3.62916 3.65401 3.96639 + 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- + 0 O s 0.0 0.0 0.0 0.0 6.5 + 0 O pz 0.0 0.0 0.1 0.0 0.0 + 0 O px 0.0 0.0 0.0 0.1 1.8 + 0 O py 0.0 0.0 0.0 0.0 0.9 + 0 O dz2 0.0 74.8 0.0 0.2 19.5 + 0 O dxz 33.2 0.0 65.7 0.0 0.0 + 0 O dyz 66.8 0.0 32.7 0.0 0.0 + 0 O dx2y2 0.0 1.2 0.0 90.4 5.1 + 0 O dxy 0.0 23.9 0.0 7.9 53.8 + 1 H s 0.0 0.0 0.0 0.0 4.1 + 1 H pz 0.0 0.0 1.5 0.0 0.0 + 1 H px 0.0 0.0 0.0 0.4 5.4 + 1 H py 0.0 0.0 0.0 0.9 2.8 + +---------------------------- +LOEWDIN REDUCED ACTIVE MOs +---------------------------- + + 0 1 2 3 4 5 + -20.63696 -1.18660 -0.73097 -0.46669 -0.32210 -0.16927 + 2.00000 2.00000 1.96622 1.75206 1.24988 0.99760 + -------- -------- -------- -------- -------- -------- + 0 O s 99.7 79.6 1.8 0.0 0.0 0.4 + 0 O pz 0.0 0.0 0.0 0.0 95.1 0.0 + 0 O px 0.0 4.7 44.0 30.8 0.0 0.4 + 0 O py 0.0 2.2 21.0 63.3 0.0 2.4 + 1 H s 0.0 4.2 29.3 0.0 0.0 0.3 + 1 H px 0.2 6.0 1.5 1.8 0.0 0.0 + 2 H s 0.0 0.2 0.0 0.3 0.0 96.1 + + 6 7 8 9 10 11 + 0.54823 0.05496 0.08976 0.19465 0.19513 0.25386 + 0.03424 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 O s 6.3 0.4 0.1 0.0 0.4 5.4 + 0 O pz 0.0 0.0 0.0 89.1 0.0 0.0 + 0 O px 27.6 0.2 0.1 0.0 65.7 14.0 + 0 O py 13.5 0.8 0.1 0.0 21.3 53.8 + 0 O dxy 5.2 0.2 0.0 0.0 0.2 1.6 + 1 H s 36.3 95.1 1.8 0.0 0.5 2.6 + 1 H px 5.7 0.7 0.1 0.0 1.3 2.4 + 1 H py 2.8 0.2 0.1 0.0 1.6 5.5 + 2 H s 0.0 2.1 95.6 0.0 0.0 1.5 + 2 H pz 0.0 0.0 0.0 7.2 0.0 0.0 + 2 H px 0.0 0.1 0.3 0.0 6.5 1.4 + 2 H py 0.0 0.2 1.8 0.0 2.1 10.0 + +------------------------------------------------------------------------------ + ORCA POPULATION ANALYSIS +------------------------------------------------------------------------------ +Input electron density ... ho-h_cas_aDZ_scanSA.scfp +Input spin density ... ho-h_cas_aDZ_scanSA.scfr +BaseName (.gbw .S,...) ... ho-h_cas_aDZ_scanSA + + ******************************** + * MULLIKEN POPULATION ANALYSIS * + ******************************** + +------------------------------------------ +MULLIKEN ATOMIC CHARGES AND SPIN DENSITIES +------------------------------------------ + 0 O : -0.258304 0.515780 + 1 H : 0.264557 -0.018415 + 2 H : -0.006253 0.502635 +Sum of atomic charges : 0.0000000 +Sum of atomic spin densities: 1.0000000 + +--------------------------------------------------- +MULLIKEN REDUCED ORBITAL CHARGES AND SPIN DENSITIES +--------------------------------------------------- +CHARGE + 0 O s : 3.957405 s : 3.957405 + pz : 1.239284 p : 4.297449 + px : 1.462986 + py : 1.595179 + dz2 : 0.000243 d : 0.003450 + dxz : 0.000734 + dyz : 0.000350 + dx2y2 : 0.001422 + dxy : 0.000701 + 1 H s : 0.678949 s : 0.678949 + pz : 0.009506 p : 0.056494 + px : 0.024079 + py : 0.022909 + 2 H s : 1.005273 s : 1.005273 + pz : 0.000005 p : 0.000980 + px : 0.000163 + py : 0.000813 + +SPIN + 0 O s : 0.002289 s : 0.002289 + pz : 0.494330 p : 0.513002 + px : 0.013599 + py : 0.005073 + dz2 : 0.000003 d : 0.000489 + dxz : 0.000293 + dyz : 0.000140 + dx2y2 : 0.000014 + dxy : 0.000040 + 1 H s : -0.022425 s : -0.022425 + pz : 0.003792 p : 0.004010 + px : 0.000137 + py : 0.000081 + 2 H s : 0.502533 s : 0.502533 + pz : 0.000002 p : 0.000102 + px : 0.000011 + py : 0.000089 + + + ******************************* + * LOEWDIN POPULATION ANALYSIS * + ******************************* + +----------------------------------------- +LOEWDIN ATOMIC CHARGES AND SPIN DENSITIES +----------------------------------------- + 0 O : 0.046101 0.503097 + 1 H : -0.063240 0.014284 + 2 H : 0.017139 0.482618 + +-------------------------------------------------- +LOEWDIN REDUCED ORBITAL CHARGES AND SPIN DENSITIES +-------------------------------------------------- +CHARGE + 0 O s : 3.625505 s : 3.625505 + pz : 1.188767 p : 4.295671 + px : 1.511758 + py : 1.595145 + dz2 : 0.008232 d : 0.032723 + dxz : 0.000176 + dyz : 0.000084 + dx2y2 : 0.003162 + dxy : 0.021069 + 1 H s : 0.676371 s : 0.676371 + pz : 0.060592 p : 0.386869 + px : 0.187035 + py : 0.139242 + 2 H s : 0.969411 s : 0.969411 + pz : 0.000260 p : 0.013451 + px : 0.002450 + py : 0.010741 + +SPIN + 0 O s : 0.002367 s : 0.002367 + pz : 0.474179 p : 0.501287 + px : 0.011175 + py : 0.015933 + dz2 : -0.000147 d : -0.000558 + dxz : 0.000070 + dyz : 0.000033 + dx2y2 : 0.000075 + dxy : -0.000589 + 1 H s : -0.011822 s : -0.011822 + pz : 0.024169 p : 0.026107 + px : 0.001102 + py : 0.000835 + 2 H s : 0.481763 s : 0.481763 + pz : 0.000104 p : 0.000855 + px : 0.000104 + py : 0.000648 + + + ***************************** + * MAYER POPULATION ANALYSIS * + ***************************** + + NA - Mulliken gross atomic population + ZA - Total nuclear charge + QA - Mulliken gross atomic charge + VA - Mayer's total valence + BVA - Mayer's bonded valence + FA - Mayer's free valence + + ATOM NA ZA QA VA BVA FA + 0 O 8.2583 8.0000 -0.2583 2.2458 0.8233 1.4225 + 1 H 0.7354 1.0000 0.2646 0.9020 0.8249 0.0771 + 2 H 1.0063 1.0000 -0.0063 1.0012 -0.0041 1.0052 + + Mayer bond orders larger than 0.100000 +B( 0-O , 1-H ) : 0.8261 + +------------------ +MOLECULAR ORBITALS +------------------ + 0 1 2 3 4 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0.421778 -0.055149 + 0O 1py 0.024952 -0.114700 0.000000 0.016720 -0.292224 0.030284 + 0O 2pz 0.000000 0.000000 0.447458 0.000000 -0.000000 0.000000 + 0O 2px 0.034750 -0.060719 0.000000 -0.162660 -0.272655 2.317310 + 0O 2py -0.056843 0.356098 0.000000 -0.320650 0.191110 -1.610528 + 0O 3pz 0.000000 -0.000000 -0.214449 -0.000000 0.000000 -0.000000 + 0O 3px -0.317821 -0.265209 0.000000 -0.214669 -0.064800 0.956822 + 0O 3py 0.129185 0.342416 -0.000000 0.719242 0.023534 -0.690070 + 0O 1dz2 0.007550 0.002316 0.000000 -0.007655 0.022131 0.149528 + 0O 1dxz 0.000000 -0.000000 -0.060056 -0.000000 0.000000 0.000000 + 0O 1dyz 0.000000 0.000000 0.038356 0.000000 0.000000 0.000000 + 0O 1dx2y2 -0.000704 -0.011924 -0.000000 0.055630 -0.010487 -0.095173 + 0O 1dxy 0.004050 -0.000645 -0.000000 0.027030 0.030939 0.241108 + 0O 2dz2 -0.055458 -0.028365 0.000000 -0.096694 -0.062242 -0.726715 + 0O 2dxz 0.000000 0.000000 0.541839 0.000000 -0.000000 -0.000000 + 0O 2dyz 0.000000 -0.000000 -0.395475 -0.000000 0.000000 -0.000000 + 0O 2dx2y2 0.026349 0.105533 0.000000 -0.648028 0.058438 0.415412 + 0O 2dxy -0.156274 0.056113 0.000000 -0.313326 -0.100330 -1.177874 + 1H 1s -0.242373 0.069467 0.000000 -0.145892 -0.043462 -2.224774 + 1H 2s 0.719884 0.440658 -0.000000 0.452161 1.051694 -4.996057 + 1H 3s 0.072596 0.183868 -0.000000 0.168626 0.205514 -0.470532 + 1H 1pz -0.000000 -0.000000 -1.281282 -0.000000 0.000000 -0.000000 + 1H 1px 0.006461 -0.196883 -0.000000 0.737904 0.877516 0.945934 + 1H 1py 0.035918 -0.266332 -0.000000 1.034373 -0.651166 -0.659390 + 1H 2pz -0.000000 0.000000 0.260797 0.000000 -0.000000 0.000000 + 1H 2px -0.108478 -0.085183 0.000000 -0.236236 -0.820538 1.362515 + 1H 2py 0.135584 0.006563 0.000000 -0.330407 0.595731 -0.950757 + 2H 1s 0.008705 0.102437 -0.000000 0.163555 -0.021403 0.013730 + 2H 2s -0.046490 -0.205168 0.000000 -0.453977 0.064318 -0.000583 + 2H 3s -0.029770 -0.207141 0.000000 -0.162053 -0.032614 0.079765 + 2H 1pz 0.000000 -0.000000 -0.212737 -0.000000 0.000000 -0.000000 + 2H 1px -1.057538 0.378912 -0.000000 0.169241 -0.002344 0.007511 + 2H 1py -0.398929 -1.060116 0.000000 -0.313071 0.032087 -0.006077 + 2H 2pz -0.000000 0.000000 0.169560 0.000000 -0.000000 0.000000 + 2H 2px 0.511472 -0.255992 0.000000 -0.234352 0.008090 -0.051187 + 2H 2py 0.221720 0.724052 -0.000000 0.466571 -0.041025 0.032342 + 36 37 38 39 40 + 3.53607 3.54104 3.62916 3.65401 3.96639 + 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- + 0O 1s 0.000000 0.002023 0.000000 -0.015350 0.277975 + 0O 2s 0.000000 0.002930 0.000000 -0.028879 0.502551 + 0O 3s -0.000000 -0.017406 -0.000000 0.093090 -1.942977 + 0O 4s -0.000000 0.042807 -0.000000 0.124011 -0.758458 + 0O 1pz -0.000599 -0.000000 -0.021198 -0.000000 -0.000000 + 0O 1px -0.000000 -0.005375 -0.000000 0.011352 -0.096348 + 0O 1py 0.000000 -0.000294 -0.000000 0.011579 0.063324 + 0O 2pz 0.002076 0.000000 0.107941 0.000000 0.000000 + 0O 2px -0.000000 0.012481 -0.000000 0.008350 -1.002516 + 0O 2py 0.000000 0.000110 0.000000 -0.127759 0.707795 + 0O 3pz -0.015550 0.000000 0.197259 0.000000 0.000000 + 0O 3px -0.000000 -0.019066 0.000000 -0.150649 -0.154169 + 0O 3py 0.000000 0.108587 0.000000 -0.061534 0.143846 + 0O 1dz2 0.000000 1.011303 -0.000000 0.048768 0.622443 + 0O 1dxz 0.671609 -0.000000 -0.976430 -0.000002 -0.000000 + 0O 1dyz 0.953141 0.000000 0.688169 0.000001 -0.000000 + 0O 1dx2y2 -0.000000 0.124003 -0.000002 1.149556 -0.321413 + 0O 1dxy 0.000000 -0.569183 -0.000001 0.336773 1.030219 + 0O 2dz2 0.000000 -0.507087 0.000000 -0.056967 -0.055589 + 0O 2dxz -0.330003 0.000000 0.577073 0.000001 0.000000 + 0O 2dyz -0.470971 -0.000000 -0.406799 -0.000001 0.000000 + 0O 2dx2y2 -0.000000 -0.068497 0.000001 -0.690542 -0.015936 + 0O 2dxy 0.000000 0.275326 0.000000 -0.251985 -0.098509 + 1H 1s 0.000000 -0.005812 0.000000 -0.078591 1.082128 + 1H 2s 0.000000 0.018845 0.000000 -0.065128 1.443594 + 1H 3s 0.000000 0.020542 -0.000000 0.003104 0.066226 + 1H 1pz -0.005145 0.000000 0.093043 0.000000 0.000000 + 1H 1px -0.000000 0.010374 0.000000 -0.006734 -0.806824 + 1H 1py 0.000000 0.027060 0.000000 -0.077508 0.582743 + 1H 2pz 0.011038 -0.000000 -0.388907 -0.000001 -0.000000 + 1H 2px -0.000000 -0.021736 -0.000000 0.256621 -0.456679 + 1H 2py 0.000000 -0.064714 -0.000000 0.250184 0.311926 + 2H 1s 0.000000 0.026529 -0.000000 0.048499 0.044713 + 2H 2s -0.000000 -0.077221 0.000000 -0.108752 -0.094051 + 2H 3s -0.000000 -0.022616 0.000000 -0.005623 0.003941 + 2H 1pz -0.018836 -0.000000 -0.008575 -0.000000 0.000000 + 2H 1px -0.000000 0.021480 -0.000000 0.009954 -0.006149 + 2H 1py -0.000000 -0.010634 0.000000 -0.022566 -0.026114 + 2H 2pz 0.034575 -0.000000 0.005349 0.000000 -0.000000 + 2H 2px 0.000000 -0.054758 0.000000 -0.037890 -0.002436 + 2H 2py 0.000000 0.054476 -0.000000 0.111776 0.092569 + + + +------------------------------------------------------------- + Forming the transition density ... done in 0.0 sec +------------------------------------------------------------- +Memory for address arrays ... done +Make address arrays ... done +Memory for buffers ... done +Setting up spin-function prototypes ... (MAXOPEN=4) 2 4 6 done +Trivial cases - DOMO's ... done ( 0.0 MB) +Number of open shells ... 2 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Number of open shells ... 4 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Coupling container construction done +Memory for address arrays ... done +Make address arrays ... done +Memory for buffers ... done +Setting up spin-function prototypes ... (MAXOPEN=4) 0 2 4 6 done +Trivial cases - DOMO's ... done ( 0.0 MB) +Number of open shells ... 0 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Number of open shells ... 2 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Number of open shells ... 4 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Coupling container construction done + +-------------- +CASSCF TIMINGS +-------------- + +Total time ... 5.2 sec +Sum of individual times ... 4.7 sec ( 91.7%) + +Calculation of AO operators + F(Core) operator ... 0.0 sec ( 0.9%) + G(Act) operator ... 0.1 sec ( 1.4%) +Calculation of MO transformed quantities + J(MO) operators ... 2.1 sec ( 41.0%) + AO->MO one electron integrals ... 0.0 sec ( 0.0%) +Configuration interaction steps + CI-setup phase ... 0.2 sec ( 4.1%) + CI-solution phase ... 2.2 sec ( 42.8%) + Generation of densities ... 0.0 sec ( 0.3%) +Orbital improvement steps + Orbital gradient ... 0.0 sec ( 0.2%) + O(1) converger ... 0.0 sec ( 0.8%) +CPCM steps + Total CPCM time ... 0.0 sec ( 0.2%) +Properties ... 0.0 sec ( 0.2%) + SOC integral calculation ... 0.0 sec ( 0.0%) + SSC RMEs (incl. integrals) ... 0.0 sec ( 0.0%) + SOC RMEs ... 0.0 sec ( 0.0%) + +Maximum memory used throughout the entire CASSCF-calculation: 30.8 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +------------------------------------------------------------------------------ + ORCA PROPERTY INTEGRAL CALCULATIONS +------------------------------------------------------------------------------ + +GBWName ... ho-h_cas_aDZ_scanSA.gbw +Number of atoms ... 3 +Number of basis functions ... 47 +Max core memory ... 2000 MB + +Dipole integrals ... YES +Quadrupole integrals ... NO +Linear momentum integrals ... NO +Angular momentum integrals ... YES +Higher moments length integrals ... NO +Higher moments velocity integrals ... NO +Kinetic energy integrals ... NO +GIAO right hand sides ... NO +GIAO dipole derivative integrals ... NO +SOC integrals ... NO +EPR diamagnetic integrals (GIAO) ... NO +EPR gauge integrals ... NO +Field gradient integrals ... NO ( 0 nuclei) +Spin-dipole/Fermi contact integrals ... NO ( 0 nuclei) +Contact density integrals ... NO ( 0 nuclei) +Nucleus-orbit integrals ... NO ( 0 nuclei) +Geometric perturbations ... NO ( 3 nuclei) + +Choice of electric origin ... Center of mass +Position of electric origin ... ( 0.2316, -1.9632, -0.0080) +Choice of magnetic origin ... GIAO +Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) + +Calculating integrals ... Electric Dipole (Length) done ( 0.0 sec) +Calculating integrals ... Angular Momentum (ElOri) done ( 0.0 sec) + +Property integrals calculated in 0.0 sec + +Maximum memory used throughout the entire PROPINT-calculation: 3.7 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + ORCA-CASSCF +------------------------------------------------------------------------------- + +Setting up the integral package ... done + + +========================================== +CASSCF UV, CD spectra and dipole moments +========================================== +Calculating Transition_Moments ... + +-------------- +CASSCF TIMINGS +-------------- + +Total time ... 0.1 sec +Sum of individual times ... 0.1 sec ( 94.9%) + +Calculation of AO operators +Calculation of MO transformed quantities +Configuration interaction steps + CI-setup phase ... 0.1 sec ( 94.9%) +Orbital improvement steps +Properties ... 0.0 sec ( 0.0%) + SOC integral calculation ... 0.0 sec ( 0.0%) + SSC RMEs (incl. integrals) ... 0.0 sec ( 0.0%) + SOC RMEs ... 0.0 sec ( 0.0%) + +Maximum memory used throughout the entire CASSCF-calculation: 25.8 MB + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -75.915795564127 +------------------------- -------------------- + + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) +Two-electron gradient (SHARK) ... done ( 0.0 sec) + +WARNING: THERE ARE 3 CONSTRAINED CARTESIAN COORDINATES + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 O : -0.045658501 0.033202551 -0.000000001 + 2 H : 0.045239026 -0.032002852 0.000000001 + 3 H : 0.000419476 -0.001199699 0.000000000 + +Difference to translation invariance: + : -0.0000000000 0.0000000000 0.0000000000 + +Difference to rotation invariance: + : 0.0000000004 -0.0000000005 -0.0000003123 + +Norm of the Cartesian gradient ... 0.0791168466 +RMS gradient ... 0.0263722822 +MAX gradient ... 0.0456585015 + +------- +TIMINGS +------- + +Total SCF gradient time .... 0.035 sec + +Densities .... 0.001 sec ( 3.9%) +One electron gradient .... 0.004 sec ( 12.2%) +Two electron gradient .... 0.018 sec ( 50.4%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 11.5 MB +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (2022 redundants) done +Validating the new internal coordinates .... (2022 redundants) done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 3 +Number of internal coordinates .... 6 +Current Energy .... -75.915795564 Eh +Current gradient norm .... 0.079116847 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.300 +Evaluating the initial hessian .... (Almloef) done +Projecting the Hessian .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.980836834 +Lowest eigenvalues of augmented Hessian: + -0.008196086 0.081772848 0.253750331 1000.000000000 1000.000000000 +Length of the computed step .... 0.198637486 +The final length of the internal step .... 0.198637486 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0810934143 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0389442309 RMS(Int)= 0.0810828217 +Imposing constraints: + Iter 0: RMS(Cart)= 0.0000042108 RMS(Int)= 0.0000079728 +CONVERGED +done +Storing new coordinates .... done + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + RMS gradient 0.0179005078 0.0001000000 NO + MAX gradient 0.0347737006 0.0003000000 NO + RMS step 0.0810934143 0.0020000000 NO + MAX step 0.1479369116 0.0040000000 NO + ........................................................ + Max(Bonds) 0.0783 Max(Angles) 0.55 + Max(Dihed) 0.00 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(H 1,O 0) 1.0608 0.041336 -0.0783 0.9825 + 2. B(H 2,O 0) 2.7600 -0.016311 0.0000 2.7600 C + 3. B(H 2,H 1) 3.6997 0.015258 -0.0699 3.6299 + 4. A(H 1,O 0,H 2) 147.63 -0.008142 0.26 147.88 + 5. A(O 0,H 1,H 2) 23.54 0.003282 0.29 23.84 + 6. A(O 0,H 2,H 1) 8.83 0.004860 -0.55 8.28 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 7.194 %) +Internal coordinates : 0.000 s ( 0.440 %) +B/P matrices and projection : 0.000 s ( 3.079 %) +Hessian update/contruction : 0.001 s (45.617 %) +Making the step : 0.000 s ( 1.100 %) +Converting the step to Cartesian: 0.000 s ( 1.288 %) +Storing new data : 0.001 s (18.567 %) +Checking convergence : 0.000 s ( 0.063 %) +Final printing : 0.001 s (22.557 %) +Total time : 0.003 s + +Time for energy+gradient : 13.583 s +Time for complete geometry iter : 14.915 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 2 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + O 0.159429 -1.160669 -0.004254 + H 0.964349 -1.724017 -0.004254 + H -0.914346 1.381890 -0.004254 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 O 8.0000 0 15.999 0.301276 -2.193347 -0.008039 + 1 H 1.0000 0 1.008 1.822356 -3.257919 -0.008039 + 2 H 1.0000 0 1.008 -1.727863 2.611394 -0.008039 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + H 1 0 0 0.982475255921 0.00000000 0.00000000 + H 1 2 0 2.759999960984 147.88270115 0.00000000 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + H 1 0 0 1.856609167045 0.00000000 0.00000000 + H 1 2 0 5.215644055894 147.88270115 0.00000000 + + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021, v3 2022-2024 +------------------------------------------------------------------------------ + + +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 3 +Number of basis functions ... 47 +Number of shells ... 25 +Maximum angular momentum ... 2 +Integral batch strategy ... SHARK/LIBINT Hybrid +RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) +Printlevel ... 1 +Contraction scheme used ... PARTIAL GENERAL contraction +Prescreening option ... SCHWARTZ + Thresh ... 2.500e-11 + Tcut ... 2.500e-12 + Tpresel ... 2.500e-12 +Coulomb Range Separation ... NOT USED +Exchange Range Separation ... NOT USED +Multipole approximations ... NOT USED +Finite Nucleus Model ... NOT USED +CABS basis ... NOT available +Auxiliary Coulomb fitting basis ... NOT available +Auxiliary J/K fitting basis ... NOT available +Auxiliary Correlation fitting basis ... NOT available +Auxiliary 'external' fitting basis ... NOT available + +Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 25 +Save PGC pre-screening integrals ... done ( 0.0 sec) Dimension = 25 +Calculate PGC overlap integrals ... done ( 0.0 sec) Dimension = 19 +Calculating pre-screening integrals (ORCA) ... done ( 0.1 sec) Dimension = 19 +Check shell pair data ... done ( 0.0 sec) +Shell pair information +Shell pair cut-off parameter TPreSel ... 2.5e-12 +Total number of shell pairs ... 325 +Shell pairs after pre-screening ... 325 +Total number of primitive shell pairs ... 505 +Primitive shell pairs kept ... 475 + la=0 lb=0: 136 shell pairs + la=1 lb=0: 112 shell pairs + la=1 lb=1: 28 shell pairs + la=2 lb=0: 32 shell pairs + la=2 lb=1: 14 shell pairs + la=2 lb=2: 3 shell pairs + +Calculating one electron integrals ... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 5.988560555342 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 3.121e-03 +Time for diagonalization ... 0.001 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.003 sec +Total time needed ... 0.007 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit +Diffuse basis detected: some atoms will have their outermost + angular grid increased by 1. + +Total number of grid points ... 13611 +Total number of batches ... 214 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4537 + +--------------------- +SHARK GRID GENERATION +--------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit +Diffuse basis detected: some atoms will have their outermost + angular grid increased by 1. +Steep s-basis detected: some atoms will have their radial + grid points doubled. + +Total number of grid points ... 20171 +Total number of batches ... 317 +Average number of points per batch ... 63 +Average number of grid points per atom ... 6724 +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 0.3 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 11.4 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +Occupation numbers will be reassigned to an Aufbau configuration + **** ENERGY FILE WAS UPDATED (ho-h_cas_aDZ_scanSA.en.tmp) **** +Finished Guess after 0.3 sec +Maximum memory used throughout the entire GUESS-calculation: 3.6 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + ORCA-CASSCF +------------------------------------------------------------------------------- + +Setting up the integral package ... Building the CAS space ... done (35 configurations for Mult=3) +Building the CAS space ... done (45 configurations for Mult=1) + +SYSTEM-SPECIFIC SETTINGS: +Number of active electrons ... 6 +Number of active orbitals ... 5 +Total number of electrons ... 10 +Total number of orbitals ... 41 + +Determined orbital ranges: + Internal 0 - 1 ( 2 orbitals) + Active 2 - 6 ( 5 orbitals) + External 7 - 40 ( 34 orbitals) +Number of rotation parameters ... 248 + +CI-STEP: +CI strategy ... General CI +Number of multiplicity blocks ... 2 +BLOCK 0 WEIGHT= 0.5000 + Multiplicity ... 3 + #(Configurations) ... 35 + #(CSFs) ... 45 + #(Roots) ... 1 + ROOT=0 WEIGHT= 0.500000 + +BLOCK 1 WEIGHT= 0.5000 + Multiplicity ... 1 + #(Configurations) ... 45 + #(CSFs) ... 50 + #(Roots) ... 2 + ROOT=0 WEIGHT= 0.250000 + ROOT=1 WEIGHT= 0.250000 + + PrintLevel ... 1 + N(GuessMat) ... 2048 + MaxDim(CI) ... 10 + MaxIter(CI) ... 64 + Energy Tolerance CI ... 2.50e-09 + Residual Tolerance CI ... 2.50e-09 + Shift(CI) ... 1.00e-04 + +INTEGRAL-TRANSFORMATION-STEP: + Algorithm ... EXACT + +ORBITAL-IMPROVEMENT-STEP: + Algorithm ... SuperCI(PT) + Default Parametrization ... CAYLEY + Act-Act rotations ... depends on algorithm used + + Note: SuperCI(PT) will ignore FreezeIE, FreezeAct and FreezeGrad. In general Default settings are encouraged. + In conjunction with ShiftUp, ShiftDn or GradScaling the performance of SuperCI(PT) is less optimal. + + MaxRot ... 2.00e-01 + Max. no of vectors (DIIS) ... 15 + DThresh (cut-off) metric ... 1.00e-06 + Switch step at gradient ... 3.00e-02 + Switch step at iteration ... 50 + Switch step to ... SuperCI(PT) + +SCF-SETTINGS: + Incremental ... on + RIJCOSX approximation ... off + RI-JK approximation ... off + AO integral handling ... DIRECT + Integral Neglect Thresh ... 2.50e-11 + Primitive cutoff TCut ... 2.50e-12 + Energy convergence tolerance ... 2.50e-08 + Orbital gradient convergence ... 2.50e-04 + Max. number of iterations ... 75 + + +FINAL ORBITALS: + Active Orbitals ... natural + Internal Orbitals ... canonical + External Orbitals ... canonical + +------------------ +CAS-SCF ITERATIONS +------------------ + + +MACRO-ITERATION 1: + --- Inactive Energy E0 = -64.60846203 Eh +CI-ITERATION 0: + -75.904211127 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.903849646 0.000000000000 ( 0.00) + -75.902906573 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + + <<<<<<<<<<<<<<<<<>>>>>>>>>>>>>>>>> + +BLOCK 0 MULT= 3 NROOTS= 1 +ROOT 0: E= -75.9042111272 Eh + 0.98523 [ 34]: 22110 + 0.01195 [ 3]: 02112 + +BLOCK 1 MULT= 1 NROOTS= 2 +ROOT 0: E= -75.9038496463 Eh + 0.98487 [ 43]: 22110 + 0.01195 [ 5]: 02112 +ROOT 1: E= -75.9029065733 Eh 0.026 eV 207.0 cm**-1 + 0.96751 [ 38]: 21210 + 0.01577 [ 44]: 22200 + 0.01174 [ 2]: 01212 + 0.00296 [ 31]: 20220 + + <<<<<<<<<<<<<<<<<>>>>>>>>>>>>>>>>> + + E(CAS)= -75.903794619 Eh DE= 0.000000e+00 + --- Energy gap subspaces: Ext-Act = -0.576 Act-Int = 0.410 + N(occ)= 1.97447 1.75210 1.24991 0.99765 0.02587 + ||g|| = 1.065600e+00 Max(G)= 9.995465e-01 Rot=6,0 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.074086108 Max(X)(2,1) = -0.052195437 + --- SFit(Active Orbitals) + +MACRO-ITERATION 2: + --- Inactive Energy E0 = -64.67108395 Eh +CI-ITERATION 0: + -75.919870735 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.919492604 0.000000000000 ( 0.00) + -75.918246969 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.919370261 Eh DE= -1.557564e-02 + --- Energy gap subspaces: Ext-Act = -0.596 Act-Int = 0.452 + N(occ)= 1.97420 1.75204 1.24990 0.99767 0.02619 + ||g|| = 1.031857e-01 Max(G)= 5.029906e-02 Rot=6,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.031995730 Max(X)(2,1) = 0.023286536 + --- SFit(Active Orbitals) + +MACRO-ITERATION 3: + --- Inactive Energy E0 = -64.64055912 Eh +CI-ITERATION 0: + -75.920567136 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.920187707 0.000000000000 ( 0.00) + -75.919036505 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.920089621 Eh DE= -7.193604e-04 + --- Energy gap subspaces: Ext-Act = -0.596 Act-Int = 0.433 + N(occ)= 1.97438 1.75204 1.24990 0.99767 0.02601 + ||g|| = 5.499978e-02 Max(G)= 3.635184e-02 Rot=6,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.014758652 Max(X)(2,1) = 0.011232393 + --- SFit(Active Orbitals) + +MACRO-ITERATION 4: + --- Inactive Energy E0 = -64.62222832 Eh +CI-ITERATION 0: + -75.920857217 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.920476807 0.000000000000 ( 0.00) + -75.919352199 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.920385860 Eh DE= -2.962387e-04 + --- Energy gap subspaces: Ext-Act = -0.604 Act-Int = 0.422 + N(occ)= 1.97464 1.75204 1.24990 0.99767 0.02575 + ||g|| = 2.921603e-02 Max(G)= 1.916913e-02 Rot=6,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.012826706 Max(X)(2,1) = 0.010838659 + --- SFit(Active Orbitals) + +MACRO-ITERATION 5: + --- Inactive Energy E0 = -64.58901723 Eh +CI-ITERATION 0: + -75.921014323 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.920633261 0.000000000000 ( 0.00) + -75.919514076 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.920543996 Eh DE= -1.581357e-04 + --- Energy gap subspaces: Ext-Act = -0.617 Act-Int = 0.397 + N(occ)= 1.97511 1.75204 1.24990 0.99767 0.02528 + ||g|| = 1.045110e-02 Max(G)= 4.419500e-03 Rot=6,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.007282439 Max(X)(2,1) = 0.006525215 + --- SFit(Active Orbitals) + +MACRO-ITERATION 6: + --- Inactive Energy E0 = -64.56500513 Eh +CI-ITERATION 0: + -75.921036039 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.920655226 0.000000000000 ( 0.00) + -75.919541515 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.920567205 Eh DE= -2.320886e-05 + --- Energy gap subspaces: Ext-Act = -0.624 Act-Int = 0.379 + N(occ)= 1.97538 1.75205 1.24990 0.99767 0.02500 + ||g|| = 3.612270e-03 Max(G)= 2.568518e-03 Rot=6,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.001726061 Max(X)(2,1) = 0.001518954 + --- SFit(Active Orbitals) + +MACRO-ITERATION 7: + --- Inactive Energy E0 = -64.55864526 Eh +CI-ITERATION 0: + -75.921039054 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.920658087 0.000000000000 ( 0.00) + -75.919540949 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.920569286 Eh DE= -2.081316e-06 + --- Energy gap subspaces: Ext-Act = -0.625 Act-Int = 0.374 + N(occ)= 1.97544 1.75205 1.24990 0.99767 0.02494 + ||g|| = 8.365906e-04 Max(G)= 4.314930e-04 Rot=6,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.000542559 Max(X)(2,1) = 0.000333686 + --- SFit(Active Orbitals) + +MACRO-ITERATION 8: + --- Inactive Energy E0 = -64.55740224 Eh +CI-ITERATION 0: + -75.921039477 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.920658497 0.000000000000 ( 0.00) + -75.919540171 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.920569406 Eh DE= -1.198326e-07 + --- Energy gap subspaces: Ext-Act = -0.625 Act-Int = 0.373 + N(occ)= 1.97544 1.75205 1.24990 0.99767 0.02494 + ||g|| = 2.195229e-04 Max(G)= 1.106234e-04 Rot=6,1 + ---- THE CAS-SCF GRADIENT HAS CONVERGED ---- + --- FINALIZING ORBITALS --- + ---- DOING ONE FINAL ITERATION FOR PRINTING ---- + --- Canonicalize Internal Space + --- Canonicalize External Space + +MACRO-ITERATION 9: + --- Inactive Energy E0 = -64.55740224 Eh + --- All densities will be recomputed +CI-ITERATION 0: + -75.921039477 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.920658497 0.000000000000 ( 0.00) + -75.919540171 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.920569406 Eh DE= -2.927436e-11 + --- Energy gap subspaces: Ext-Act = -0.626 Act-Int = 0.373 + N(occ)= 1.97563 1.75205 1.24990 0.99767 0.02475 + ||g|| = 2.195229e-04 Max(G)= -1.105310e-04 Rot=6,1 +-------------- +CASSCF RESULTS +-------------- + +Final CASSCF energy : -75.920569406 Eh -2065.9037 eV + + +--------------------------------------------- +CAS-SCF STATES FOR BLOCK 0 MULT= 3 NROOTS= 1 +--------------------------------------------- + +ROOT 0: E= -75.9210394774 Eh + 0.98588 [ 34]: 22110 + 0.01140 [ 3]: 02112 + + +--------------------------------------------- +CAS-SCF STATES FOR BLOCK 1 MULT= 1 NROOTS= 2 +--------------------------------------------- + +ROOT 0: E= -75.9206584974 Eh + 0.98552 [ 43]: 22110 + 0.01140 [ 5]: 02112 +ROOT 1: E= -75.9195401707 Eh 0.030 eV 245.4 cm**-1 + 0.96881 [ 38]: 21210 + 0.01529 [ 44]: 22200 + 0.01122 [ 2]: 01212 + 0.00280 [ 31]: 20220 + + +----------------------------- +SA-CASSCF TRANSITION ENERGIES +------------------------------ + +LOWEST ROOT (ROOT 0 ,MULT 3) = -75.921039477 Eh -2065.917 eV + +STATE ROOT MULT DE/a.u. DE/eV DE/cm**-1 + 1: 0 1 0.000381 0.010 83.6 + 2: 1 1 0.001499 0.041 329.1 + + +-------------- +DENSITY MATRIX +-------------- + + 0 1 2 3 4 + 0 1.975628 0.000000 -0.000000 0.000000 -0.000000 + 1 0.000000 1.752050 -0.000000 0.000000 -0.000000 + 2 -0.000000 -0.000000 1.249899 0.000000 -0.000000 + 3 0.000000 0.000000 0.000000 0.997674 0.000000 + 4 -0.000000 -0.000000 -0.000000 0.000000 0.024750 +Trace of the electron density: 6.000000 +Extracting Spin-Density from 2-RDM (MULT=3) ... done +Extracting Spin-Density from 2-RDM (MULT=1) ... done + +------------------- +SPIN-DENSITY MATRIX +------------------- + + 0 1 2 3 4 + 0 0.000489 -0.000016 -0.000000 0.000501 -0.017417 + 1 -0.000016 0.000505 -0.000000 -0.015750 -0.000074 + 2 -0.000000 -0.000000 0.498989 0.000000 0.000000 + 3 0.000501 -0.015750 0.000000 0.499487 0.000293 + 4 -0.017417 -0.000074 0.000000 0.000293 0.000531 +Trace of the spin density: 1.000000 + +----------------- +ENERGY COMPONENTS +----------------- + +One electron energy : -116.338136978 Eh -3165.7216 eV +Two electron energy : 34.429007017 Eh 936.8609 eV +Nuclear repulsion energy : 5.988560555 Eh 162.9570 eV + ---------------- + -75.920569406 + +Kinetic energy : 75.857378552 Eh 2064.1842 eV +Potential energy : -151.777947957 Eh -4130.0879 eV +Virial ratio : -2.000833022 + ---------------- + -75.920569406 + +Core energy : -64.557402239 Eh -1756.6962 eV + + +---------------------------- +LOEWDIN REDUCED ACTIVE MOs +---------------------------- + + 0 1 2 3 4 5 + -20.63140 -1.16781 -0.79501 -0.46892 -0.32446 -0.16888 + 2.00000 2.00000 1.97563 1.75205 1.24990 0.99767 + -------- -------- -------- -------- -------- -------- + 0 O s 99.5 76.2 2.6 0.0 0.0 0.4 + 0 O pz 0.0 0.0 0.0 0.0 94.0 0.0 + 0 O px 0.0 6.3 43.0 30.3 0.0 0.4 + 0 O py 0.0 2.9 20.5 62.7 0.0 2.4 + 1 H s 0.1 4.6 29.7 0.0 0.0 0.3 + 1 H pz 0.0 0.0 0.0 0.0 6.0 0.0 + 1 H px 0.3 6.4 1.7 2.2 0.0 0.0 + 2 H s 0.0 0.2 0.0 0.3 0.0 96.1 + + 6 7 8 9 10 11 + 0.67958 0.05354 0.08989 0.19313 0.19374 0.25189 + 0.02475 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 O s 7.1 0.4 0.1 0.0 0.3 10.0 + 0 O pz 0.0 0.0 0.0 89.4 0.0 0.0 + 0 O px 26.8 0.2 0.1 0.0 66.0 13.9 + 0 O py 13.1 0.9 0.1 0.0 21.5 52.7 + 0 O dxy 5.2 0.2 0.0 0.0 0.2 1.7 + 1 H s 34.9 95.0 1.6 0.0 0.4 2.6 + 1 H px 6.8 0.7 0.1 0.0 1.2 1.7 + 2 H s 0.0 2.0 95.7 0.0 0.0 1.4 + 2 H pz 0.0 0.0 0.0 7.2 0.0 0.0 + 2 H px 0.0 0.1 0.3 0.0 6.5 1.3 + 2 H py 0.0 0.2 1.9 0.0 1.9 8.1 + + +------------------------------------------------------------- + Forming the transition density ... done in 0.0 sec +------------------------------------------------------------- +Memory for address arrays ... done +Make address arrays ... done +Memory for buffers ... done +Setting up spin-function prototypes ... (MAXOPEN=4) 2 4 6 done +Trivial cases - DOMO's ... done ( 0.0 MB) +Number of open shells ... 2 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Number of open shells ... 4 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Coupling container construction done +Memory for address arrays ... done +Make address arrays ... done +Memory for buffers ... done +Setting up spin-function prototypes ... (MAXOPEN=4) 0 2 4 6 done +Trivial cases - DOMO's ... done ( 0.0 MB) +Number of open shells ... 0 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Number of open shells ... 2 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Number of open shells ... 4 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Coupling container construction done + +-------------- +CASSCF TIMINGS +-------------- + +Total time ... 5.7 sec +Sum of individual times ... 5.4 sec ( 93.5%) + +Calculation of AO operators + F(Core) operator ... 0.1 sec ( 1.1%) + G(Act) operator ... 0.1 sec ( 1.4%) +Calculation of MO transformed quantities + J(MO) operators ... 2.1 sec ( 37.4%) + AO->MO one electron integrals ... 0.0 sec ( 0.0%) +Configuration interaction steps + CI-setup phase ... 0.2 sec ( 3.6%) + CI-solution phase ... 2.8 sec ( 48.8%) + Generation of densities ... 0.0 sec ( 0.3%) +Orbital improvement steps + Orbital gradient ... 0.0 sec ( 0.1%) + O(1) converger ... 0.0 sec ( 0.7%) +CPCM steps + Total CPCM time ... 0.0 sec ( 0.1%) +Properties ... 0.0 sec ( 0.1%) + SOC integral calculation ... 0.0 sec ( 0.0%) + SSC RMEs (incl. integrals) ... 0.0 sec ( 0.0%) + SOC RMEs ... 0.0 sec ( 0.0%) + +Maximum memory used throughout the entire CASSCF-calculation: 30.8 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +------------------------------------------------------------------------------ + ORCA PROPERTY INTEGRAL CALCULATIONS +------------------------------------------------------------------------------ + +GBWName ... ho-h_cas_aDZ_scanSA.gbw +Number of atoms ... 3 +Number of basis functions ... 47 +Max core memory ... 2000 MB + +Dipole integrals ... YES +Quadrupole integrals ... NO +Linear momentum integrals ... NO +Angular momentum integrals ... YES +Higher moments length integrals ... NO +Higher moments velocity integrals ... NO +Kinetic energy integrals ... NO +GIAO right hand sides ... NO +GIAO dipole derivative integrals ... NO +SOC integrals ... NO +EPR diamagnetic integrals (GIAO) ... NO +EPR gauge integrals ... NO +Field gradient integrals ... NO ( 0 nuclei) +Spin-dipole/Fermi contact integrals ... NO ( 0 nuclei) +Contact density integrals ... NO ( 0 nuclei) +Nucleus-orbit integrals ... NO ( 0 nuclei) +Geometric perturbations ... NO ( 3 nuclei) + +Choice of electric origin ... Center of mass +Position of electric origin ... ( 0.2728, -1.9841, -0.0080) +Choice of magnetic origin ... GIAO +Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) + +Calculating integrals ... Electric Dipole (Length) done ( 0.0 sec) +Calculating integrals ... Angular Momentum (ElOri) done ( 0.0 sec) + +Property integrals calculated in 0.0 sec + +Maximum memory used throughout the entire PROPINT-calculation: 3.7 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + ORCA-CASSCF +------------------------------------------------------------------------------- + +Setting up the integral package ... done + + +========================================== +CASSCF UV, CD spectra and dipole moments +========================================== +Calculating Transition_Moments ... + +-------------- +CASSCF TIMINGS +-------------- + +Total time ... 0.1 sec +Sum of individual times ... 0.1 sec ( 95.0%) + +Calculation of AO operators +Calculation of MO transformed quantities +Configuration interaction steps + CI-setup phase ... 0.1 sec ( 95.0%) +Orbital improvement steps + +Maximum memory used throughout the entire CASSCF-calculation: 25.8 MB + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -75.920569405711 +------------------------- -------------------- + + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) +Two-electron gradient (SHARK) ... done ( 0.0 sec) + +WARNING: THERE ARE 3 CONSTRAINED CARTESIAN COORDINATES + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 O : -0.003548506 0.003627983 -0.000000001 + 2 H : 0.003099682 -0.002395756 0.000000000 + 3 H : 0.000448824 -0.001232226 0.000000000 + +Difference to translation invariance: + : -0.0000000000 0.0000000000 0.0000000000 + +Difference to rotation invariance: + : 0.0000000002 -0.0000000003 -0.0000004263 + +Norm of the Cartesian gradient ... 0.0065438258 +RMS gradient ... 0.0021812753 +MAX gradient ... 0.0036279829 + +------- +TIMINGS +------- + +Total SCF gradient time .... 0.026 sec + +Densities .... 0.002 sec ( 7.3%) +One electron gradient .... 0.004 sec ( 16.7%) +Two electron gradient .... 0.018 sec ( 71.7%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 11.5 MB +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (2022 redundants) done +Validating the new internal coordinates .... (2022 redundants) done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 3 +Number of internal coordinates .... 6 +Current Energy .... -75.920569406 Eh +Current gradient norm .... 0.006543826 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.300 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.999864338 +Lowest eigenvalues of augmented Hessian: + -0.000044715 0.081051028 0.237932010 997.447125617 1000.000000000 +Length of the computed step .... 0.016473620 +The final length of the internal step .... 0.016473620 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0067253273 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0032047710 RMS(Int)= 0.0067254038 +Imposing constraints: + Iter 0: RMS(Cart)= 0.0000070292 RMS(Int)= 0.0000137265 + Iter 5: RMS(Cart)= 0.0000000222 RMS(Int)= 0.0000000433 +CONVERGED +done +Storing new coordinates .... done +The predicted energy change is .... -0.000022363 +Previously predicted energy change .... -0.004259739 +Actually observed energy change .... -0.004773842 +Ratio of predicted to observed change .... 1.120688727 +New trust radius .... 0.450000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0047738416 0.0000050000 NO + RMS gradient 0.0012267708 0.0001000000 NO + MAX gradient 0.0023615960 0.0003000000 NO + RMS step 0.0067253273 0.0020000000 NO + MAX step 0.0117538616 0.0040000000 NO + ........................................................ + Max(Bonds) 0.0062 Max(Angles) 0.11 + Max(Dihed) 0.00 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(H 1,O 0) 0.9825 0.003205 -0.0059 0.9765 + 2. B(H 2,O 0) 2.7600 -0.002046 -0.0000 2.7600 C + 3. B(H 2,H 1) 3.6299 0.000751 -0.0062 3.6237 + 4. A(H 1,O 0,H 2) 147.88 -0.000207 -0.11 147.78 + 5. A(O 0,H 1,H 2) 23.84 -0.000076 0.11 23.96 + 6. A(O 0,H 2,H 1) 8.27 0.000283 -0.01 8.26 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 6.894 %) +Internal coordinates : 0.000 s ( 1.335 %) +B/P matrices and projection : 0.000 s ( 7.174 %) +Hessian update/contruction : 0.002 s (49.161 %) +Making the step : 0.000 s ( 1.149 %) +Converting the step to Cartesian: 0.000 s ( 0.932 %) +Storing new data : 0.000 s (15.497 %) +Checking convergence : 0.000 s ( 0.311 %) +Final printing : 0.001 s (17.453 %) +Total time : 0.003 s + +Time for energy+gradient : 14.111 s +Time for complete geometry iter : 15.421 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 3 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + O 0.160739 -1.162300 -0.004254 + H 0.961839 -1.720708 -0.004254 + H -0.913146 1.380212 -0.004254 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 O 8.0000 0 15.999 0.303753 -2.196429 -0.008039 + 1 H 1.0000 0 1.008 1.817612 -3.251667 -0.008039 + 2 H 1.0000 0 1.008 -1.725596 2.608223 -0.008039 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + H 1 0 0 0.976513696271 0.00000000 0.00000000 + H 1 2 0 2.759999977289 147.77632165 0.00000000 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + H 1 0 0 1.845343451976 0.00000000 0.00000000 + H 1 2 0 5.215644086704 147.77632165 0.00000000 + + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021, v3 2022-2024 +------------------------------------------------------------------------------ + + +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 3 +Number of basis functions ... 47 +Number of shells ... 25 +Maximum angular momentum ... 2 +Integral batch strategy ... SHARK/LIBINT Hybrid +RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) +Printlevel ... 1 +Contraction scheme used ... PARTIAL GENERAL contraction +Prescreening option ... SCHWARTZ + Thresh ... 2.500e-11 + Tcut ... 2.500e-12 + Tpresel ... 2.500e-12 +Coulomb Range Separation ... NOT USED +Exchange Range Separation ... NOT USED +Multipole approximations ... NOT USED +Finite Nucleus Model ... NOT USED +CABS basis ... NOT available +Auxiliary Coulomb fitting basis ... NOT available +Auxiliary J/K fitting basis ... NOT available +Auxiliary Correlation fitting basis ... NOT available +Auxiliary 'external' fitting basis ... NOT available + +Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 25 +Save PGC pre-screening integrals ... done ( 0.0 sec) Dimension = 25 +Calculate PGC overlap integrals ... done ( 0.0 sec) Dimension = 19 +Calculating pre-screening integrals (ORCA) ... done ( 0.1 sec) Dimension = 19 +Check shell pair data ... done ( 0.0 sec) +Shell pair information +Shell pair cut-off parameter TPreSel ... 2.5e-12 +Total number of shell pairs ... 325 +Shell pairs after pre-screening ... 325 +Total number of primitive shell pairs ... 505 +Primitive shell pairs kept ... 475 + la=0 lb=0: 136 shell pairs + la=1 lb=0: 112 shell pairs + la=1 lb=1: 28 shell pairs + la=2 lb=0: 32 shell pairs + la=2 lb=1: 14 shell pairs + la=2 lb=2: 3 shell pairs + +Calculating one electron integrals ... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 6.015115227757 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 3.087e-03 +Time for diagonalization ... 0.001 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.001 sec +Total time needed ... 0.005 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit +Diffuse basis detected: some atoms will have their outermost + angular grid increased by 1. + +Total number of grid points ... 13609 +Total number of batches ... 214 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4536 + +--------------------- +SHARK GRID GENERATION +--------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit +Diffuse basis detected: some atoms will have their outermost + angular grid increased by 1. +Steep s-basis detected: some atoms will have their radial + grid points doubled. + +Total number of grid points ... 20169 +Total number of batches ... 317 +Average number of points per batch ... 63 +Average number of grid points per atom ... 6723 +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 0.3 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 11.4 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +Occupation numbers will be reassigned to an Aufbau configuration + **** ENERGY FILE WAS UPDATED (ho-h_cas_aDZ_scanSA.en.tmp) **** +Finished Guess after 0.3 sec +Maximum memory used throughout the entire GUESS-calculation: 3.6 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + ORCA-CASSCF +------------------------------------------------------------------------------- + +Setting up the integral package ... Building the CAS space ... done (35 configurations for Mult=3) +Building the CAS space ... done (45 configurations for Mult=1) + +SYSTEM-SPECIFIC SETTINGS: +Number of active electrons ... 6 +Number of active orbitals ... 5 +Total number of electrons ... 10 +Total number of orbitals ... 41 + +Determined orbital ranges: + Internal 0 - 1 ( 2 orbitals) + Active 2 - 6 ( 5 orbitals) + External 7 - 40 ( 34 orbitals) +Number of rotation parameters ... 248 + +CI-STEP: +CI strategy ... General CI +Number of multiplicity blocks ... 2 +BLOCK 0 WEIGHT= 0.5000 + Multiplicity ... 3 + #(Configurations) ... 35 + #(CSFs) ... 45 + #(Roots) ... 1 + ROOT=0 WEIGHT= 0.500000 + +BLOCK 1 WEIGHT= 0.5000 + Multiplicity ... 1 + #(Configurations) ... 45 + #(CSFs) ... 50 + #(Roots) ... 2 + ROOT=0 WEIGHT= 0.250000 + ROOT=1 WEIGHT= 0.250000 + + PrintLevel ... 1 + N(GuessMat) ... 2048 + MaxDim(CI) ... 10 + MaxIter(CI) ... 64 + Energy Tolerance CI ... 2.50e-09 + Residual Tolerance CI ... 2.50e-09 + Shift(CI) ... 1.00e-04 + +INTEGRAL-TRANSFORMATION-STEP: + Algorithm ... EXACT + +ORBITAL-IMPROVEMENT-STEP: + Algorithm ... SuperCI(PT) + Default Parametrization ... CAYLEY + Act-Act rotations ... depends on algorithm used + + Note: SuperCI(PT) will ignore FreezeIE, FreezeAct and FreezeGrad. In general Default settings are encouraged. + In conjunction with ShiftUp, ShiftDn or GradScaling the performance of SuperCI(PT) is less optimal. + + MaxRot ... 2.00e-01 + Max. no of vectors (DIIS) ... 15 + DThresh (cut-off) metric ... 1.00e-06 + Switch step at gradient ... 3.00e-02 + Switch step at iteration ... 50 + Switch step to ... SuperCI(PT) + +SCF-SETTINGS: + Incremental ... on + RIJCOSX approximation ... off + RI-JK approximation ... off + AO integral handling ... DIRECT + Integral Neglect Thresh ... 2.50e-11 + Primitive cutoff TCut ... 2.50e-12 + Energy convergence tolerance ... 2.50e-08 + Orbital gradient convergence ... 2.50e-04 + Max. number of iterations ... 75 + + +FINAL ORBITALS: + Active Orbitals ... natural + Internal Orbitals ... canonical + External Orbitals ... canonical + +------------------ +CAS-SCF ITERATIONS +------------------ + + +MACRO-ITERATION 1: + --- Inactive Energy E0 = -64.54166830 Eh +CI-ITERATION 0: + -75.920932450 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.920552028 0.000000000000 ( 0.00) + -75.919454888 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + + <<<<<<<<<<<<<<<<<>>>>>>>>>>>>>>>>> + +BLOCK 0 MULT= 3 NROOTS= 1 +ROOT 0: E= -75.9209324501 Eh + 0.98619 [ 34]: 22110 + 0.01115 [ 3]: 02112 + +BLOCK 1 MULT= 1 NROOTS= 2 +ROOT 0: E= -75.9205520276 Eh + 0.98584 [ 43]: 22110 + 0.01114 [ 5]: 02112 +ROOT 1: E= -75.9194548876 Eh 0.030 eV 240.8 cm**-1 + 0.96907 [ 38]: 21210 + 0.01534 [ 44]: 22200 + 0.01097 [ 2]: 01212 + 0.00280 [ 31]: 20220 + + <<<<<<<<<<<<<<<<<>>>>>>>>>>>>>>>>> + + E(CAS)= -75.920467954 Eh DE= 0.000000e+00 + --- Energy gap subspaces: Ext-Act = -0.634 Act-Int = 0.369 + N(occ)= 1.97619 1.75206 1.24990 0.99767 0.02417 + ||g|| = 9.328355e-02 Max(G)= -8.829373e-02 Rot=6,0 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.005815569 Max(X)(2,1) = -0.004001898 + --- SFit(Active Orbitals) + +MACRO-ITERATION 2: + --- Inactive Energy E0 = -64.54580569 Eh +CI-ITERATION 0: + -75.921047951 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.920666357 0.000000000000 ( 0.00) + -75.919545093 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.920576838 Eh DE= -1.088844e-04 + --- Energy gap subspaces: Ext-Act = -0.635 Act-Int = 0.372 + N(occ)= 1.97613 1.75206 1.24990 0.99767 0.02424 + ||g|| = 8.651936e-03 Max(G)= -4.309291e-03 Rot=6,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.002440130 Max(X)(2,1) = 0.001829197 + --- SFit(Active Orbitals) + +MACRO-ITERATION 3: + --- Inactive Energy E0 = -64.54310508 Eh +CI-ITERATION 0: + -75.921050950 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.920669217 0.000000000000 ( 0.00) + -75.919555423 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.920581635 Eh DE= -4.796817e-06 + --- Energy gap subspaces: Ext-Act = -0.635 Act-Int = 0.371 + N(occ)= 1.97615 1.75206 1.24990 0.99767 0.02423 + ||g|| = 4.624233e-03 Max(G)= -3.102179e-03 Rot=6,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.001177110 Max(X)(2,1) = 0.000925192 + --- SFit(Active Orbitals) + +MACRO-ITERATION 4: + --- Inactive Energy E0 = -64.54149692 Eh +CI-ITERATION 0: + -75.921052628 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.920670790 0.000000000000 ( 0.00) + -75.919558643 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.920583672 Eh DE= -2.036861e-06 + --- Energy gap subspaces: Ext-Act = -0.636 Act-Int = 0.370 + N(occ)= 1.97617 1.75206 1.24990 0.99766 0.02421 + ||g|| = 2.479469e-03 Max(G)= -1.637573e-03 Rot=6,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.001024464 Max(X)(2,1) = 0.000868598 + --- SFit(Active Orbitals) + +MACRO-ITERATION 5: + --- Inactive Energy E0 = -64.53816136 Eh +CI-ITERATION 0: + -75.921053658 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.920671741 0.000000000000 ( 0.00) + -75.919560275 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.920584833 Eh DE= -1.161113e-06 + --- Energy gap subspaces: Ext-Act = -0.637 Act-Int = 0.367 + N(occ)= 1.97622 1.75206 1.24990 0.99766 0.02416 + ||g|| = 6.876941e-04 Max(G)= -3.785647e-04 Rot=6,0 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.000497446 Max(X)(2,1) = 0.000440701 + --- SFit(Active Orbitals) + +MACRO-ITERATION 6: + --- Inactive Energy E0 = -64.53644801 Eh +CI-ITERATION 0: + -75.921053680 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.920671765 0.000000000000 ( 0.00) + -75.919560525 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.920584913 Eh DE= -7.979014e-08 + --- Energy gap subspaces: Ext-Act = -0.637 Act-Int = 0.366 + N(occ)= 1.97624 1.75206 1.24990 0.99766 0.02413 + ||g|| = 2.137261e-04 Max(G)= 8.680812e-05 Rot=34,2 + ---- THE CAS-SCF GRADIENT HAS CONVERGED ---- + --- FINALIZING ORBITALS --- + ---- DOING ONE FINAL ITERATION FOR PRINTING ---- + --- Canonicalize Internal Space + --- Canonicalize External Space + +MACRO-ITERATION 7: + --- Inactive Energy E0 = -64.53644801 Eh + --- All densities will be recomputed +CI-ITERATION 0: + -75.921053680 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.920671765 0.000000000000 ( 0.00) + -75.919560525 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.920584913 Eh DE= -3.578293e-11 + --- Energy gap subspaces: Ext-Act = -0.637 Act-Int = 0.366 + N(occ)= 1.97624 1.75206 1.24990 0.99766 0.02413 + ||g|| = 2.137261e-04 Max(G)= -8.714864e-05 Rot=34,2 +-------------- +CASSCF RESULTS +-------------- + +Final CASSCF energy : -75.920584913 Eh -2065.9041 eV + + +--------------------------------------------- +CAS-SCF STATES FOR BLOCK 0 MULT= 3 NROOTS= 1 +--------------------------------------------- + +ROOT 0: E= -75.9210536804 Eh + 0.98620 [ 34]: 22110 + 0.01112 [ 3]: 02112 + + +--------------------------------------------- +CAS-SCF STATES FOR BLOCK 1 MULT= 1 NROOTS= 2 +--------------------------------------------- + +ROOT 0: E= -75.9206717655 Eh + 0.98585 [ 43]: 22110 + 0.01112 [ 5]: 02112 +ROOT 1: E= -75.9195605253 Eh 0.030 eV 243.9 cm**-1 + 0.96906 [ 38]: 21210 + 0.01537 [ 44]: 22200 + 0.01094 [ 2]: 01212 + 0.00281 [ 31]: 20220 + + +----------------------------- +SA-CASSCF TRANSITION ENERGIES +------------------------------ + +LOWEST ROOT (ROOT 0 ,MULT 3) = -75.921053680 Eh -2065.917 eV + +STATE ROOT MULT DE/a.u. DE/eV DE/cm**-1 + 1: 0 1 0.000382 0.010 83.8 + 2: 1 1 0.001493 0.041 327.7 + + +-------------- +DENSITY MATRIX +-------------- + + 0 1 2 3 4 + 0 1.976238 0.000000 -0.000000 -0.000000 -0.000000 + 1 0.000000 1.752065 -0.000000 0.000000 -0.000000 + 2 -0.000000 -0.000000 1.249900 -0.000000 -0.000000 + 3 -0.000000 0.000000 -0.000000 0.997664 -0.000000 + 4 -0.000000 -0.000000 -0.000000 -0.000000 0.024133 +Trace of the electron density: 6.000000 +Extracting Spin-Density from 2-RDM (MULT=3) ... done +Extracting Spin-Density from 2-RDM (MULT=1) ... done + +------------------- +SPIN-DENSITY MATRIX +------------------- + + 0 1 2 3 4 + 0 0.000475 -0.000016 0.000000 -0.000488 -0.017168 + 1 -0.000016 0.000507 0.000000 0.015789 -0.000072 + 2 0.000000 0.000000 0.499016 0.000000 -0.000000 + 3 -0.000488 0.015789 0.000000 0.499485 -0.000278 + 4 -0.017168 -0.000072 -0.000000 -0.000278 0.000517 +Trace of the spin density: 1.000000 + +----------------- +ENERGY COMPONENTS +----------------- + +One electron energy : -116.385390810 Eh -3167.0075 eV +Two electron energy : 34.449690669 Eh 937.4237 eV +Nuclear repulsion energy : 6.015115228 Eh 163.6796 eV + ---------------- + -75.920584913 + +Kinetic energy : 75.867023230 Eh 2064.4467 eV +Potential energy : -151.787608143 Eh -4130.3508 eV +Virial ratio : -2.000705994 + ---------------- + -75.920584913 + +Core energy : -64.536448012 Eh -1756.1260 eV + + +---------------------------- +LOEWDIN REDUCED ACTIVE MOs +---------------------------- + + 0 1 2 3 4 5 + -20.63095 -1.16619 -0.80029 -0.46913 -0.32467 -0.16885 + 2.00000 2.00000 1.97624 1.75206 1.24990 0.99766 + -------- -------- -------- -------- -------- -------- + 0 O s 99.5 75.9 2.7 0.0 0.0 0.4 + 0 O pz 0.0 0.0 0.0 0.0 93.9 0.0 + 0 O px 0.0 6.4 43.0 30.1 0.0 0.4 + 0 O py 0.0 3.0 20.3 62.8 0.0 2.4 + 1 H s 0.1 4.6 29.8 0.0 0.0 0.3 + 1 H pz 0.0 0.0 0.0 0.0 6.1 0.0 + 1 H px 0.3 6.5 1.7 2.2 0.0 0.0 + 2 H s 0.0 0.2 0.0 0.3 0.0 96.1 + + 6 7 8 9 10 11 + 0.69077 0.05345 0.08989 0.19300 0.19361 0.25164 + 0.02413 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 O s 7.2 0.4 0.1 0.0 0.3 10.3 + 0 O pz 0.0 0.0 0.0 89.5 0.0 0.0 + 0 O px 26.8 0.2 0.1 0.0 66.0 13.9 + 0 O py 12.9 0.9 0.1 0.0 21.6 52.6 + 0 O dxy 5.1 0.2 0.0 0.0 0.2 1.7 + 1 H s 34.8 95.0 1.6 0.0 0.4 2.6 + 1 H px 6.9 0.7 0.1 0.0 1.2 1.7 + 2 H s 0.0 2.0 95.7 0.0 0.0 1.4 + 2 H pz 0.0 0.0 0.0 7.2 0.0 0.0 + 2 H px 0.0 0.1 0.3 0.0 6.5 1.3 + 2 H py 0.0 0.2 1.9 0.0 1.9 8.0 + + +------------------------------------------------------------- + Forming the transition density ... done in 0.0 sec +------------------------------------------------------------- +Memory for address arrays ... done +Make address arrays ... done +Memory for buffers ... done +Setting up spin-function prototypes ... (MAXOPEN=4) 2 4 6 done +Trivial cases - DOMO's ... done ( 0.0 MB) +Number of open shells ... 2 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Number of open shells ... 4 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Coupling container construction done +Memory for address arrays ... done +Make address arrays ... done +Memory for buffers ... done +Setting up spin-function prototypes ... (MAXOPEN=4) 0 2 4 6 done +Trivial cases - DOMO's ... done ( 0.0 MB) +Number of open shells ... 0 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Number of open shells ... 2 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Number of open shells ... 4 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Coupling container construction done + +-------------- +CASSCF TIMINGS +-------------- + +Total time ... 5.1 sec +Sum of individual times ... 4.8 sec ( 93.3%) + +Calculation of AO operators + F(Core) operator ... 0.1 sec ( 1.3%) + G(Act) operator ... 0.0 sec ( 0.7%) +Calculation of MO transformed quantities + J(MO) operators ... 1.8 sec ( 34.4%) + AO->MO one electron integrals ... 0.0 sec ( 0.0%) +Configuration interaction steps + CI-setup phase ... 0.2 sec ( 4.1%) + CI-solution phase ... 2.7 sec ( 51.8%) + Generation of densities ... 0.0 sec ( 0.2%) +Orbital improvement steps + Orbital gradient ... 0.0 sec ( 0.1%) + O(1) converger ... 0.0 sec ( 0.5%) +CPCM steps + Total CPCM time ... 0.0 sec ( 0.1%) +Properties ... 0.0 sec ( 0.1%) + SOC integral calculation ... 0.0 sec ( 0.0%) + SSC RMEs (incl. integrals) ... 0.0 sec ( 0.0%) + SOC RMEs ... 0.0 sec ( 0.0%) + +Maximum memory used throughout the entire CASSCF-calculation: 30.8 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +------------------------------------------------------------------------------ + ORCA PROPERTY INTEGRAL CALCULATIONS +------------------------------------------------------------------------------ + +GBWName ... ho-h_cas_aDZ_scanSA.gbw +Number of atoms ... 3 +Number of basis functions ... 47 +Max core memory ... 2000 MB + +Dipole integrals ... YES +Quadrupole integrals ... NO +Linear momentum integrals ... NO +Angular momentum integrals ... YES +Higher moments length integrals ... NO +Higher moments velocity integrals ... NO +Kinetic energy integrals ... NO +GIAO right hand sides ... NO +GIAO dipole derivative integrals ... NO +SOC integrals ... NO +EPR diamagnetic integrals (GIAO) ... NO +EPR gauge integrals ... NO +Field gradient integrals ... NO ( 0 nuclei) +Spin-dipole/Fermi contact integrals ... NO ( 0 nuclei) +Contact density integrals ... NO ( 0 nuclei) +Nucleus-orbit integrals ... NO ( 0 nuclei) +Geometric perturbations ... NO ( 3 nuclei) + +Choice of electric origin ... Center of mass +Position of electric origin ... ( 0.2749, -1.9866, -0.0080) +Choice of magnetic origin ... GIAO +Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) + +Calculating integrals ... Electric Dipole (Length) done ( 0.0 sec) +Calculating integrals ... Angular Momentum (ElOri) done ( 0.0 sec) + +Property integrals calculated in 0.0 sec + +Maximum memory used throughout the entire PROPINT-calculation: 3.7 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + ORCA-CASSCF +------------------------------------------------------------------------------- + +Setting up the integral package ... done + + +========================================== +CASSCF UV, CD spectra and dipole moments +========================================== +Calculating Transition_Moments ... + +-------------- +CASSCF TIMINGS +-------------- + +Total time ... 0.1 sec +Sum of individual times ... 0.1 sec ( 94.8%) + +Calculation of AO operators +Calculation of MO transformed quantities +Configuration interaction steps + CI-setup phase ... 0.1 sec ( 94.8%) +Orbital improvement steps + +Maximum memory used throughout the entire CASSCF-calculation: 25.9 MB + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -75.920584912897 +------------------------- -------------------- + + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) +Two-electron gradient (SHARK) ... done ( 0.0 sec) + +WARNING: THERE ARE 3 CONSTRAINED CARTESIAN COORDINATES + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 O : 0.000795643 0.000590885 -0.000000000 + 2 H : -0.001245045 0.000642302 0.000000000 + 3 H : 0.000449401 -0.001233187 0.000000000 + +Difference to translation invariance: + : -0.0000000000 0.0000000000 0.0000000000 + +Difference to rotation invariance: + : 0.0000000002 -0.0000000002 0.0000018878 + +Norm of the Cartesian gradient ... 0.0021604615 +RMS gradient ... 0.0007201538 +MAX gradient ... 0.0012450445 + +------- +TIMINGS +------- + +Total SCF gradient time .... 0.032 sec + +Densities .... 0.001 sec ( 3.3%) +One electron gradient .... 0.005 sec ( 14.1%) +Two electron gradient .... 0.018 sec ( 55.9%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 11.5 MB +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (2022 redundants) done +Validating the new internal coordinates .... (2022 redundants) done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 3 +Number of internal coordinates .... 6 +Current Energy .... -75.920584913 Eh +Current gradient norm .... 0.002160461 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.450 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.999993386 +Lowest eigenvalues of augmented Hessian: + -0.000004379 0.077657239 0.331665896 789.720045287 999.140970113 +Length of the computed step .... 0.003637091 +The final length of the internal step .... 0.003637091 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0014848361 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0008151556 RMS(Int)= 0.0014845264 +Imposing constraints: + Iter 0: RMS(Cart)= 0.0000049431 RMS(Int)= 0.0000096695 +CONVERGED +done +Storing new coordinates .... done +The predicted energy change is .... -0.000002190 +Previously predicted energy change .... -0.000022363 +Actually observed energy change .... -0.000015507 +Ratio of predicted to observed change .... 0.693416163 +New trust radius .... 0.450000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0000155072 0.0000050000 NO + RMS gradient 0.0004920311 0.0001000000 NO + MAX gradient 0.0009326142 0.0003000000 NO + RMS step 0.0014848361 0.0020000000 YES + MAX step 0.0028696386 0.0040000000 YES + ........................................................ + Max(Bonds) 0.0015 Max(Angles) 0.07 + Max(Dihed) 0.00 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(H 1,O 0) 0.9765 -0.000705 0.0015 0.9780 + 2. B(H 2,O 0) 2.7600 -0.000551 -0.0000 2.7600 C + 3. B(H 2,H 1) 3.6237 -0.000763 0.0008 3.6245 + 4. A(H 1,O 0,H 2) 147.78 0.000570 -0.07 147.70 + 5. A(O 0,H 1,H 2) 23.96 -0.000400 0.04 24.01 + 6. A(O 0,H 2,H 1) 8.26 -0.000171 0.03 8.29 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 7.754 %) +Internal coordinates : 0.000 s ( 0.470 %) +B/P matrices and projection : 0.000 s ( 3.155 %) +Hessian update/contruction : 0.001 s (49.110 %) +Making the step : 0.000 s ( 1.343 %) +Converting the step to Cartesian: 0.000 s ( 0.906 %) +Storing new data : 0.001 s (17.657 %) +Checking convergence : 0.000 s ( 0.269 %) +Final printing : 0.001 s (19.302 %) +Total time : 0.003 s + +Time for energy+gradient : 13.517 s +Time for complete geometry iter : 14.830 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 4 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + O 0.159853 -1.162395 -0.004254 + H 0.962713 -1.720898 -0.004254 + H -0.913134 1.380497 -0.004254 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 O 8.0000 0 15.999 0.302078 -2.196608 -0.008039 + 1 H 1.0000 0 1.008 1.819264 -3.252025 -0.008039 + 2 H 1.0000 0 1.008 -1.725573 2.608761 -0.008039 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + H 1 0 0 0.978013140681 0.00000000 0.00000000 + H 1 2 0 2.759999948932 147.70165460 0.00000000 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + H 1 0 0 1.848176991263 0.00000000 0.00000000 + H 1 2 0 5.215644033119 147.70165460 0.00000000 + + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021, v3 2022-2024 +------------------------------------------------------------------------------ + + +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 3 +Number of basis functions ... 47 +Number of shells ... 25 +Maximum angular momentum ... 2 +Integral batch strategy ... SHARK/LIBINT Hybrid +RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) +Printlevel ... 1 +Contraction scheme used ... PARTIAL GENERAL contraction +Prescreening option ... SCHWARTZ + Thresh ... 2.500e-11 + Tcut ... 2.500e-12 + Tpresel ... 2.500e-12 +Coulomb Range Separation ... NOT USED +Exchange Range Separation ... NOT USED +Multipole approximations ... NOT USED +Finite Nucleus Model ... NOT USED +CABS basis ... NOT available +Auxiliary Coulomb fitting basis ... NOT available +Auxiliary J/K fitting basis ... NOT available +Auxiliary Correlation fitting basis ... NOT available +Auxiliary 'external' fitting basis ... NOT available + +Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 25 +Save PGC pre-screening integrals ... done ( 0.0 sec) Dimension = 25 +Calculate PGC overlap integrals ... done ( 0.0 sec) Dimension = 19 +Calculating pre-screening integrals (ORCA) ... done ( 0.1 sec) Dimension = 19 +Check shell pair data ... done ( 0.0 sec) +Shell pair information +Shell pair cut-off parameter TPreSel ... 2.5e-12 +Total number of shell pairs ... 325 +Shell pairs after pre-screening ... 325 +Total number of primitive shell pairs ... 505 +Primitive shell pairs kept ... 475 + la=0 lb=0: 136 shell pairs + la=1 lb=0: 112 shell pairs + la=1 lb=1: 28 shell pairs + la=2 lb=0: 32 shell pairs + la=2 lb=1: 14 shell pairs + la=2 lb=2: 3 shell pairs + +Calculating one electron integrals ... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 6.008434324066 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 3.096e-03 +Time for diagonalization ... 0.000 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.001 sec +Total time needed ... 0.005 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit +Diffuse basis detected: some atoms will have their outermost + angular grid increased by 1. + +Total number of grid points ... 13609 +Total number of batches ... 214 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4536 + +--------------------- +SHARK GRID GENERATION +--------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit +Diffuse basis detected: some atoms will have their outermost + angular grid increased by 1. +Steep s-basis detected: some atoms will have their radial + grid points doubled. + +Total number of grid points ... 20169 +Total number of batches ... 317 +Average number of points per batch ... 63 +Average number of grid points per atom ... 6723 +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 0.3 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 11.4 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +Occupation numbers will be reassigned to an Aufbau configuration + **** ENERGY FILE WAS UPDATED (ho-h_cas_aDZ_scanSA.en.tmp) **** +Finished Guess after 0.3 sec +Maximum memory used throughout the entire GUESS-calculation: 3.6 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + ORCA-CASSCF +------------------------------------------------------------------------------- + +Setting up the integral package ... Building the CAS space ... done (35 configurations for Mult=3) +Building the CAS space ... done (45 configurations for Mult=1) + +SYSTEM-SPECIFIC SETTINGS: +Number of active electrons ... 6 +Number of active orbitals ... 5 +Total number of electrons ... 10 +Total number of orbitals ... 41 + +Determined orbital ranges: + Internal 0 - 1 ( 2 orbitals) + Active 2 - 6 ( 5 orbitals) + External 7 - 40 ( 34 orbitals) +Number of rotation parameters ... 248 + +CI-STEP: +CI strategy ... General CI +Number of multiplicity blocks ... 2 +BLOCK 0 WEIGHT= 0.5000 + Multiplicity ... 3 + #(Configurations) ... 35 + #(CSFs) ... 45 + #(Roots) ... 1 + ROOT=0 WEIGHT= 0.500000 + +BLOCK 1 WEIGHT= 0.5000 + Multiplicity ... 1 + #(Configurations) ... 45 + #(CSFs) ... 50 + #(Roots) ... 2 + ROOT=0 WEIGHT= 0.250000 + ROOT=1 WEIGHT= 0.250000 + + PrintLevel ... 1 + N(GuessMat) ... 2048 + MaxDim(CI) ... 10 + MaxIter(CI) ... 64 + Energy Tolerance CI ... 2.50e-09 + Residual Tolerance CI ... 2.50e-09 + Shift(CI) ... 1.00e-04 + +INTEGRAL-TRANSFORMATION-STEP: + Algorithm ... EXACT + +ORBITAL-IMPROVEMENT-STEP: + Algorithm ... SuperCI(PT) + Default Parametrization ... CAYLEY + Act-Act rotations ... depends on algorithm used + + Note: SuperCI(PT) will ignore FreezeIE, FreezeAct and FreezeGrad. In general Default settings are encouraged. + In conjunction with ShiftUp, ShiftDn or GradScaling the performance of SuperCI(PT) is less optimal. + + MaxRot ... 2.00e-01 + Max. no of vectors (DIIS) ... 15 + DThresh (cut-off) metric ... 1.00e-06 + Switch step at gradient ... 3.00e-02 + Switch step at iteration ... 50 + Switch step to ... SuperCI(PT) + +SCF-SETTINGS: + Incremental ... on + RIJCOSX approximation ... off + RI-JK approximation ... off + AO integral handling ... DIRECT + Integral Neglect Thresh ... 2.50e-11 + Primitive cutoff TCut ... 2.50e-12 + Energy convergence tolerance ... 2.50e-08 + Orbital gradient convergence ... 2.50e-04 + Max. number of iterations ... 75 + + +FINAL ORBITALS: + Active Orbitals ... natural + Internal Orbitals ... canonical + External Orbitals ... canonical + +------------------ +CAS-SCF ITERATIONS +------------------ + + +MACRO-ITERATION 1: + --- Inactive Energy E0 = -64.54035938 Eh +CI-ITERATION 0: + -75.921049029 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.920666688 0.000000000000 ( 0.00) + -75.919554858 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + + <<<<<<<<<<<<<<<<<>>>>>>>>>>>>>>>>> + +BLOCK 0 MULT= 3 NROOTS= 1 +ROOT 0: E= -75.9210490291 Eh + 0.98613 [ 34]: 22110 + 0.01119 [ 3]: 02112 + +BLOCK 1 MULT= 1 NROOTS= 2 +ROOT 0: E= -75.9206666879 Eh + 0.98577 [ 43]: 22110 + 0.01118 [ 5]: 02112 +ROOT 1: E= -75.9195548582 Eh 0.030 eV 244.0 cm**-1 + 0.96896 [ 38]: 21210 + 0.01539 [ 44]: 22200 + 0.01101 [ 2]: 01212 + 0.00280 [ 31]: 20220 + + <<<<<<<<<<<<<<<<<>>>>>>>>>>>>>>>>> + + E(CAS)= -75.920579901 Eh DE= 0.000000e+00 + --- Energy gap subspaces: Ext-Act = -0.635 Act-Int = 0.367 + N(occ)= 1.97610 1.75207 1.24990 0.99766 0.02428 + ||g|| = 2.356598e-02 Max(G)= -2.231615e-02 Rot=6,0 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.001540451 Max(X)(2,1) = -0.001096579 + --- SFit(Active Orbitals) + +MACRO-ITERATION 2: + --- Inactive Energy E0 = -64.53921022 Eh +CI-ITERATION 0: + -75.921054279 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.920672211 0.000000000000 ( 0.00) + -75.919566434 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.920586801 Eh DE= -6.899822e-06 + --- Energy gap subspaces: Ext-Act = -0.635 Act-Int = 0.366 + N(occ)= 1.97611 1.75207 1.24990 0.99765 0.02426 + ||g|| = 2.147711e-03 Max(G)= -1.046603e-03 Rot=6,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.000600792 Max(X)(2,1) = 0.000402921 + --- SFit(Active Orbitals) + +MACRO-ITERATION 3: + --- Inactive Energy E0 = -64.53984734 Eh +CI-ITERATION 0: + -75.921055052 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.920672997 0.000000000000 ( 0.00) + -75.919565316 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.920587104 Eh DE= -3.031081e-07 + --- Energy gap subspaces: Ext-Act = -0.635 Act-Int = 0.366 + N(occ)= 1.97611 1.75207 1.24990 0.99765 0.02426 + ||g|| = 1.112860e-03 Max(G)= -7.467187e-04 Rot=6,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.000258763 Max(X)(2,1) = 0.000179815 + --- SFit(Active Orbitals) + +MACRO-ITERATION 4: + --- Inactive Energy E0 = -64.54020020 Eh +CI-ITERATION 0: + -75.921055273 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.920673227 0.000000000000 ( 0.00) + -75.919565142 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.920587229 Eh DE= -1.246994e-07 + --- Energy gap subspaces: Ext-Act = -0.635 Act-Int = 0.367 + N(occ)= 1.97610 1.75207 1.24990 0.99765 0.02427 + ||g|| = 5.571183e-04 Max(G)= -3.660041e-04 Rot=6,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.000220285 Max(X)(2,1) = 0.000179427 + --- SFit(Active Orbitals) + +MACRO-ITERATION 5: + --- Inactive Energy E0 = -64.54082278 Eh +CI-ITERATION 0: + -75.921055365 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.920673316 0.000000000000 ( 0.00) + -75.919565098 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.920587286 Eh DE= -5.714864e-08 + --- Energy gap subspaces: Ext-Act = -0.635 Act-Int = 0.367 + N(occ)= 1.97609 1.75207 1.24990 0.99765 0.02428 + ||g|| = 1.717345e-04 Max(G)= -8.498240e-05 Rot=6,0 + ---- THE CAS-SCF GRADIENT HAS CONVERGED ---- + --- FINALIZING ORBITALS --- + ---- DOING ONE FINAL ITERATION FOR PRINTING ---- + --- Canonicalize Internal Space + --- Canonicalize External Space + +MACRO-ITERATION 6: + --- Inactive Energy E0 = -64.54082278 Eh + --- All densities will be recomputed +CI-ITERATION 0: + -75.921055365 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.920673316 0.000000000000 ( 0.00) + -75.919565098 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.920587286 Eh DE= -5.570655e-12 + --- Energy gap subspaces: Ext-Act = -0.635 Act-Int = 0.367 + N(occ)= 1.97609 1.75207 1.24990 0.99765 0.02428 + ||g|| = 1.717345e-04 Max(G)= 8.498311e-05 Rot=6,0 +-------------- +CASSCF RESULTS +-------------- + +Final CASSCF energy : -75.920587286 Eh -2065.9042 eV + + +--------------------------------------------- +CAS-SCF STATES FOR BLOCK 0 MULT= 3 NROOTS= 1 +--------------------------------------------- + +ROOT 0: E= -75.9210553646 Eh + 0.98612 [ 34]: 22110 + 0.01119 [ 3]: 02112 + + +--------------------------------------------- +CAS-SCF STATES FOR BLOCK 1 MULT= 1 NROOTS= 2 +--------------------------------------------- + +ROOT 0: E= -75.9206733160 Eh + 0.98576 [ 43]: 22110 + 0.01118 [ 5]: 02112 +ROOT 1: E= -75.9195650981 Eh 0.030 eV 243.2 cm**-1 + 0.96890 [ 38]: 21210 + 0.01543 [ 44]: 22200 + 0.01101 [ 2]: 01212 + 0.00282 [ 31]: 20220 + + +----------------------------- +SA-CASSCF TRANSITION ENERGIES +------------------------------ + +LOWEST ROOT (ROOT 0 ,MULT 3) = -75.921055365 Eh -2065.917 eV + +STATE ROOT MULT DE/a.u. DE/eV DE/cm**-1 + 1: 0 1 0.000382 0.010 83.8 + 2: 1 1 0.001490 0.041 327.1 + + +-------------- +DENSITY MATRIX +-------------- + + 0 1 2 3 4 + 0 1.976094 -0.000000 -0.000000 0.000000 -0.000000 + 1 -0.000000 1.752074 -0.000000 -0.000000 0.000000 + 2 -0.000000 -0.000000 1.249900 0.000000 -0.000000 + 3 0.000000 -0.000000 0.000000 0.997653 0.000000 + 4 -0.000000 0.000000 -0.000000 0.000000 0.024279 +Trace of the electron density: 6.000000 +Extracting Spin-Density from 2-RDM (MULT=3) ... done +Extracting Spin-Density from 2-RDM (MULT=1) ... done + +------------------- +SPIN-DENSITY MATRIX +------------------- + + 0 1 2 3 4 + 0 0.000479 0.000016 -0.000000 0.000492 -0.017233 + 1 0.000016 0.000509 0.000000 0.015823 0.000073 + 2 -0.000000 0.000000 0.499009 0.000000 0.000000 + 3 0.000492 0.015823 0.000000 0.499483 0.000281 + 4 -0.017233 0.000073 0.000000 0.000281 0.000521 +Trace of the spin density: 1.000000 + +----------------- +ENERGY COMPONENTS +----------------- + +One electron energy : -116.373482936 Eh -3166.6835 eV +Two electron energy : 34.444461326 Eh 937.2814 eV +Nuclear repulsion energy : 6.008434324 Eh 163.4978 eV + ---------------- + -75.920587286 + +Kinetic energy : 75.864443316 Eh 2064.3765 eV +Potential energy : -151.785030602 Eh -4130.2807 eV +Virial ratio : -2.000740056 + ---------------- + -75.920587286 + +Core energy : -64.540822777 Eh -1756.2451 eV + + +---------------------------- +LOEWDIN REDUCED ACTIVE MOs +---------------------------- + + 0 1 2 3 4 5 + -20.63107 -1.16627 -0.79929 -0.46908 -0.32462 -0.16886 + 2.00000 2.00000 1.97609 1.75207 1.24990 0.99765 + -------- -------- -------- -------- -------- -------- + 0 O s 99.5 76.0 2.7 0.0 0.0 0.4 + 0 O pz 0.0 0.0 0.0 0.0 93.9 0.0 + 0 O px 0.0 6.4 43.1 30.0 0.0 0.4 + 0 O py 0.0 2.9 20.2 62.9 0.0 2.4 + 1 H s 0.1 4.6 29.8 0.0 0.0 0.3 + 1 H pz 0.0 0.0 0.0 0.0 6.1 0.0 + 1 H px 0.3 6.5 1.7 2.2 0.0 0.0 + 2 H s 0.0 0.2 0.0 0.3 0.0 96.1 + + 6 7 8 9 10 11 + 0.68809 0.05348 0.08989 0.19303 0.19363 0.25165 + 0.02428 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 O s 7.2 0.4 0.1 0.0 0.3 10.2 + 0 O pz 0.0 0.0 0.0 89.5 0.0 0.0 + 0 O px 26.9 0.2 0.1 0.0 66.0 13.9 + 0 O py 12.9 0.9 0.1 0.0 21.5 52.7 + 0 O dxy 5.1 0.2 0.0 0.0 0.2 1.7 + 1 H s 34.8 95.0 1.6 0.0 0.4 2.6 + 1 H px 6.9 0.7 0.1 0.0 1.2 1.7 + 2 H s 0.0 2.0 95.7 0.0 0.0 1.4 + 2 H pz 0.0 0.0 0.0 7.2 0.0 0.0 + 2 H px 0.0 0.1 0.3 0.0 6.5 1.3 + 2 H py 0.0 0.2 1.9 0.0 1.9 8.0 + + +------------------------------------------------------------- + Forming the transition density ... done in 0.0 sec +------------------------------------------------------------- +Memory for address arrays ... done +Make address arrays ... done +Memory for buffers ... done +Setting up spin-function prototypes ... (MAXOPEN=4) 2 4 6 done +Trivial cases - DOMO's ... done ( 0.0 MB) +Number of open shells ... 2 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Number of open shells ... 4 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Coupling container construction done +Memory for address arrays ... done +Make address arrays ... done +Memory for buffers ... done +Setting up spin-function prototypes ... (MAXOPEN=4) 0 2 4 6 done +Trivial cases - DOMO's ... done ( 0.0 MB) +Number of open shells ... 0 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Number of open shells ... 2 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Number of open shells ... 4 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Coupling container construction done + +-------------- +CASSCF TIMINGS +-------------- + +Total time ... 3.6 sec +Sum of individual times ... 3.3 sec ( 90.5%) + +Calculation of AO operators + F(Core) operator ... 0.0 sec ( 1.2%) + G(Act) operator ... 0.0 sec ( 0.8%) +Calculation of MO transformed quantities + J(MO) operators ... 1.5 sec ( 41.0%) + AO->MO one electron integrals ... 0.0 sec ( 0.0%) +Configuration interaction steps + CI-setup phase ... 0.2 sec ( 5.4%) + CI-solution phase ... 1.5 sec ( 40.4%) + Generation of densities ... 0.0 sec ( 0.3%) +Orbital improvement steps + Orbital gradient ... 0.0 sec ( 0.1%) + O(1) converger ... 0.0 sec ( 0.9%) +CPCM steps + Total CPCM time ... 0.0 sec ( 0.1%) +Properties ... 0.0 sec ( 0.2%) + SOC integral calculation ... 0.0 sec ( 0.0%) + SSC RMEs (incl. integrals) ... 0.0 sec ( 0.0%) + SOC RMEs ... 0.0 sec ( 0.0%) + +Maximum memory used throughout the entire CASSCF-calculation: 30.8 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +------------------------------------------------------------------------------ + ORCA PROPERTY INTEGRAL CALCULATIONS +------------------------------------------------------------------------------ + +GBWName ... ho-h_cas_aDZ_scanSA.gbw +Number of atoms ... 3 +Number of basis functions ... 47 +Max core memory ... 2000 MB + +Dipole integrals ... YES +Quadrupole integrals ... NO +Linear momentum integrals ... NO +Angular momentum integrals ... YES +Higher moments length integrals ... NO +Higher moments velocity integrals ... NO +Kinetic energy integrals ... NO +GIAO right hand sides ... NO +GIAO dipole derivative integrals ... NO +SOC integrals ... NO +EPR diamagnetic integrals (GIAO) ... NO +EPR gauge integrals ... NO +Field gradient integrals ... NO ( 0 nuclei) +Spin-dipole/Fermi contact integrals ... NO ( 0 nuclei) +Contact density integrals ... NO ( 0 nuclei) +Nucleus-orbit integrals ... NO ( 0 nuclei) +Geometric perturbations ... NO ( 3 nuclei) + +Choice of electric origin ... Center of mass +Position of electric origin ... ( 0.2735, -1.9868, -0.0080) +Choice of magnetic origin ... GIAO +Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) + +Calculating integrals ... Electric Dipole (Length) done ( 0.0 sec) +Calculating integrals ... Angular Momentum (ElOri) done ( 0.0 sec) + +Property integrals calculated in 0.0 sec + +Maximum memory used throughout the entire PROPINT-calculation: 3.7 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + ORCA-CASSCF +------------------------------------------------------------------------------- + +Setting up the integral package ... done + + +========================================== +CASSCF UV, CD spectra and dipole moments +========================================== +Calculating Transition_Moments ... + +-------------- +CASSCF TIMINGS +-------------- + +Total time ... 0.1 sec +Sum of individual times ... 0.1 sec ( 95.2%) + +Calculation of AO operators +Calculation of MO transformed quantities +Configuration interaction steps + CI-setup phase ... 0.1 sec ( 95.2%) +Orbital improvement steps + +Maximum memory used throughout the entire CASSCF-calculation: 26.0 MB + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -75.920587285831 +------------------------- -------------------- + + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) +Two-electron gradient (SHARK) ... done ( 0.0 sec) + +WARNING: THERE ARE 3 CONSTRAINED CARTESIAN COORDINATES + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 O : -0.000366919 0.001400557 -0.000000000 + 2 H : -0.000081000 -0.000168742 0.000000000 + 3 H : 0.000447919 -0.001231816 0.000000000 + +Difference to translation invariance: + : 0.0000000000 0.0000000000 0.0000000000 + +Difference to rotation invariance: + : 0.0000000001 -0.0000000002 0.0000037772 + +Norm of the Cartesian gradient ... 0.0019619443 +RMS gradient ... 0.0006539814 +MAX gradient ... 0.0014005573 + +------- +TIMINGS +------- + +Total SCF gradient time .... 0.025 sec + +Densities .... 0.001 sec ( 5.2%) +One electron gradient .... 0.005 sec ( 18.2%) +Two electron gradient .... 0.018 sec ( 72.7%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 11.5 MB +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (2022 redundants) done +Validating the new internal coordinates .... (2022 redundants) done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 3 +Number of internal coordinates .... 6 +Current Energy .... -75.920587286 Eh +Current gradient norm .... 0.001961944 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.450 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.999995166 +Lowest eigenvalues of augmented Hessian: + -0.000000735 0.075357418 0.313718059 397.347305594 998.295911975 +Length of the computed step .... 0.003109476 +The final length of the internal step .... 0.003109476 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0012694381 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0008178572 RMS(Int)= 0.0012691243 +Imposing constraints: + Iter 0: RMS(Cart)= 0.0000047465 RMS(Int)= 0.0000092765 +CONVERGED +done +Storing new coordinates .... done +The predicted energy change is .... -0.000000368 +Previously predicted energy change .... -0.000002190 +Actually observed energy change .... -0.000002373 +Ratio of predicted to observed change .... 1.083662754 +New trust radius .... 0.675000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0000023729 0.0000050000 YES + RMS gradient 0.0000979610 0.0001000000 YES + MAX gradient 0.0001726823 0.0003000000 YES + RMS step 0.0012694381 0.0020000000 YES + MAX step 0.0021607202 0.0040000000 YES + ........................................................ + Max(Bonds) 0.0008 Max(Angles) 0.12 + Max(Dihed) 0.00 Max(Improp) 0.00 + --------------------------------------------------------------------- + + ***********************HURRAY******************** + *** THE OPTIMIZATION HAS CONVERGED *** + ************************************************* + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + + --- Optimized Parameters --- + (Angstroem and degrees) + + Definition OldVal dE/dq Step FinalVal + ---------------------------------------------------------------------------- + 1. B(H 1,O 0) 0.9780 0.000340 0.0002 0.9782 + 2. B(H 2,O 0) 2.7600 -0.000950 -0.0000 2.7600 C + 3. B(H 2,H 1) 3.6246 -0.000357 -0.0008 3.6238 + 4. A(H 1,O 0,H 2) 147.70 0.000362 -0.12 147.58 + 5. A(O 0,H 1,H 2) 24.01 -0.000313 0.09 24.10 + 6. A(O 0,H 2,H 1) 8.29 -0.000049 0.03 8.32 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 7.824 %) +Internal coordinates : 0.000 s ( 0.430 %) +B/P matrices and projection : 0.000 s ( 2.823 %) +Hessian update/contruction : 0.002 s (47.162 %) +Making the step : 0.000 s ( 3.774 %) +Converting the step to Cartesian: 0.000 s ( 1.289 %) +Storing new data : 0.001 s (16.324 %) +Checking convergence : 0.000 s ( 0.245 %) +Final printing : 0.001 s (20.037 %) +Total time : 0.003 s + ******************************************************* + *** FINAL ENERGY EVALUATION AT THE STATIONARY POINT *** + *** (AFTER 4 CYCLES) *** + ******************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + O 0.159128 -1.162989 -0.004254 + H 0.963073 -1.720170 -0.004254 + H -0.912769 1.380363 -0.004254 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 O 8.0000 0 15.999 0.300709 -2.197730 -0.008039 + 1 H 1.0000 0 1.008 1.819943 -3.250650 -0.008039 + 2 H 1.0000 0 1.008 -1.724883 2.608508 -0.008039 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + H 1 0 0 0.978150171072 0.00000000 0.00000000 + H 1 2 0 2.759999951129 147.57728883 0.00000000 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + H 1 0 0 1.848435941175 0.00000000 0.00000000 + H 1 2 0 5.215644037270 147.57728883 0.00000000 + +--------------------- +BASIS SET INFORMATION +--------------------- +There are 2 groups of distinct atoms + + Group 1 Type O : 18s5p2d contracted to 4s3p2d pattern {8811/311/11} + Group 2 Type H : 5s2p contracted to 3s2p pattern {311/11} + +Atom 0O basis set group => 1 +Atom 1H basis set group => 2 +Atom 2H basis set group => 2 + +------------------------- +BASIS SET IN INPUT FORMAT +------------------------- + + # Basis set for element : H + NewGTO H + S 3 + 1 13.0100000000 0.0334987264 + 2 1.9620000000 0.2348008012 + 3 0.4446000000 0.8136829579 + S 1 + 1 0.1220000000 1.0000000000 + S 1 + 1 0.0297400000 1.0000000000 + P 1 + 1 0.7270000000 1.0000000000 + P 1 + 1 0.1410000000 1.0000000000 + end; + + # Basis set for element : O + NewGTO O + S 8 + 1 11720.0000000000 0.0007096459 + 2 1759.0000000000 0.0054672723 + 3 400.8000000000 0.0278231186 + 4 113.7000000000 0.1047477397 + 5 37.0300000000 0.2829208464 + 6 13.2700000000 0.4484952387 + 7 5.0250000000 0.2708168852 + 8 1.0130000000 0.0154502916 + S 8 + 1 11720.0000000000 -0.0003144434 + 2 1759.0000000000 -0.0024821377 + 3 400.8000000000 -0.0123163554 + 4 113.7000000000 -0.0505389173 + 5 37.0300000000 -0.1393849033 + 6 13.2700000000 -0.3250774948 + 7 5.0250000000 -0.2298483076 + 8 1.0130000000 1.0953793468 + S 1 + 1 0.3023000000 1.0000000000 + S 1 + 1 0.0789600000 1.0000000000 + P 3 + 1 17.7000000000 0.0626791663 + 2 3.8540000000 0.3335365659 + 3 1.0460000000 0.7412396416 + P 1 + 1 0.2753000000 1.0000000000 + P 1 + 1 0.0685600000 1.0000000000 + D 1 + 1 1.1850000000 1.0000000000 + D 1 + 1 0.3320000000 1.0000000000 + end; + + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA STARTUP CALCULATIONS +------------------------------------------------------------------------------ +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021, v3 2022-2024 +------------------------------------------------------------------------------ + + +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 3 +Number of basis functions ... 47 +Number of shells ... 25 +Maximum angular momentum ... 2 +Integral batch strategy ... SHARK/LIBINT Hybrid +RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) +Printlevel ... 1 +Contraction scheme used ... PARTIAL GENERAL contraction +Prescreening option ... SCHWARTZ + Thresh ... 2.500e-11 + Tcut ... 2.500e-12 + Tpresel ... 2.500e-12 +Coulomb Range Separation ... NOT USED +Exchange Range Separation ... NOT USED +Multipole approximations ... NOT USED +Finite Nucleus Model ... NOT USED +CABS basis ... NOT available +Auxiliary Coulomb fitting basis ... NOT available +Auxiliary J/K fitting basis ... NOT available +Auxiliary Correlation fitting basis ... NOT available +Auxiliary 'external' fitting basis ... NOT available + +Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 25 +Save PGC pre-screening integrals ... done ( 0.0 sec) Dimension = 25 +Calculate PGC overlap integrals ... done ( 0.0 sec) Dimension = 19 +Calculating pre-screening integrals (ORCA) ... done ( 0.1 sec) Dimension = 19 +Check shell pair data ... done ( 0.0 sec) +Shell pair information +Shell pair cut-off parameter TPreSel ... 2.5e-12 +Total number of shell pairs ... 325 +Shell pairs after pre-screening ... 325 +Total number of primitive shell pairs ... 505 +Primitive shell pairs kept ... 475 + la=0 lb=0: 136 shell pairs + la=1 lb=0: 112 shell pairs + la=1 lb=1: 28 shell pairs + la=2 lb=0: 32 shell pairs + la=2 lb=1: 14 shell pairs + la=2 lb=2: 3 shell pairs + +Calculating one electron integrals ... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 6.007857747875 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 3.098e-03 +Time for diagonalization ... 0.000 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.001 sec +Total time needed ... 0.005 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit +Diffuse basis detected: some atoms will have their outermost + angular grid increased by 1. + +Total number of grid points ... 13610 +Total number of batches ... 214 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4537 + +--------------------- +SHARK GRID GENERATION +--------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit +Diffuse basis detected: some atoms will have their outermost + angular grid increased by 1. +Steep s-basis detected: some atoms will have their radial + grid points doubled. + +Total number of grid points ... 20170 +Total number of batches ... 317 +Average number of points per batch ... 63 +Average number of grid points per atom ... 6723 +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 0.3 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 11.4 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + ORCA GUESS + Start orbitals & Density for SCF / CASSCF +------------------------------------------------------------------------------- + +------------ +SCF SETTINGS +------------ +Hamiltonian: + Ab initio Hamiltonian Method .... Hartree-Fock(GTOs) + + +General Settings: + Integral files IntName .... ho-h_cas_aDZ_scanSA + Hartree-Fock type HFTyp .... CASSCF + Total Charge Charge .... 0 + Multiplicity Mult .... 1 + Number of Electrons NEL .... 10 + Basis Dimension Dim .... 41 + Nuclear Repulsion ENuc .... 6.0078577479 Eh + +--------------------- +INITIAL GUESS: MOREAD +--------------------- +Guess MOs are being read from file: ho-h_cas_aDZ_scanSA.gbw +Input Geometry matches current geometry (good) +Input basis set matches current basis set (good) +Occupation numbers will be reassigned to an Aufbau configuration +MOs were renormalized +Gram-Schmidt orthogonalization of all MOs with pivot on actives + ------------------ + INITIAL GUESS DONE ( 0.0 sec) + ------------------ + **** ENERGY FILE WAS UPDATED (ho-h_cas_aDZ_scanSA.en.tmp) **** +Finished Guess after 0.3 sec +Maximum memory used throughout the entire GUESS-calculation: 3.6 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + ORCA-CASSCF +------------------------------------------------------------------------------- + +Setting up the integral package ... Building the CAS space ... done (35 configurations for Mult=3) +Building the CAS space ... done (45 configurations for Mult=1) + +SYSTEM-SPECIFIC SETTINGS: +Number of active electrons ... 6 +Number of active orbitals ... 5 +Total number of electrons ... 10 +Total number of orbitals ... 41 + +Determined orbital ranges: + Internal 0 - 1 ( 2 orbitals) + Active 2 - 6 ( 5 orbitals) + External 7 - 40 ( 34 orbitals) +Number of rotation parameters ... 248 + +CI-STEP: +CI strategy ... General CI +Number of multiplicity blocks ... 2 +BLOCK 0 WEIGHT= 0.5000 + Multiplicity ... 3 + #(Configurations) ... 35 + #(CSFs) ... 45 + #(Roots) ... 1 + ROOT=0 WEIGHT= 0.500000 + +BLOCK 1 WEIGHT= 0.5000 + Multiplicity ... 1 + #(Configurations) ... 45 + #(CSFs) ... 50 + #(Roots) ... 2 + ROOT=0 WEIGHT= 0.250000 + ROOT=1 WEIGHT= 0.250000 + + PrintLevel ... 1 + N(GuessMat) ... 2048 + MaxDim(CI) ... 10 + MaxIter(CI) ... 64 + Energy Tolerance CI ... 2.50e-09 + Residual Tolerance CI ... 2.50e-09 + Shift(CI) ... 1.00e-04 + +INTEGRAL-TRANSFORMATION-STEP: + Algorithm ... EXACT + +ORBITAL-IMPROVEMENT-STEP: + Algorithm ... SuperCI(PT) + Default Parametrization ... CAYLEY + Act-Act rotations ... depends on algorithm used + + Note: SuperCI(PT) will ignore FreezeIE, FreezeAct and FreezeGrad. In general Default settings are encouraged. + In conjunction with ShiftUp, ShiftDn or GradScaling the performance of SuperCI(PT) is less optimal. + + MaxRot ... 2.00e-01 + Max. no of vectors (DIIS) ... 15 + DThresh (cut-off) metric ... 1.00e-06 + Switch step at gradient ... 3.00e-02 + Switch step at iteration ... 50 + Switch step to ... SuperCI(PT) + +SCF-SETTINGS: + Incremental ... on + RIJCOSX approximation ... off + RI-JK approximation ... off + AO integral handling ... DIRECT + Integral Neglect Thresh ... 2.50e-11 + Primitive cutoff TCut ... 2.50e-12 + Energy convergence tolerance ... 2.50e-08 + Orbital gradient convergence ... 2.50e-04 + Max. number of iterations ... 75 + + +FINAL ORBITALS: + Active Orbitals ... natural + Internal Orbitals ... canonical + External Orbitals ... canonical + +------------------ +CAS-SCF ITERATIONS +------------------ + + +MACRO-ITERATION 1: + --- Inactive Energy E0 = -64.54113860 Eh +CI-ITERATION 0: + -75.921054573 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.920672156 0.000000000000 ( 0.00) + -75.919569358 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + + <<<<<<<<<<<<<<<<<>>>>>>>>>>>>>>>>> + +BLOCK 0 MULT= 3 NROOTS= 1 +ROOT 0: E= -75.9210545733 Eh + 0.98612 [ 34]: 22110 + 0.01119 [ 3]: 02112 + +BLOCK 1 MULT= 1 NROOTS= 2 +ROOT 0: E= -75.9206721559 Eh + 0.98576 [ 43]: 22110 + 0.01119 [ 5]: 02112 +ROOT 1: E= -75.9195693581 Eh 0.030 eV 242.0 cm**-1 + 0.96886 [ 38]: 21210 + 0.01547 [ 44]: 22200 + 0.01101 [ 2]: 01212 + 0.00282 [ 31]: 20220 + + <<<<<<<<<<<<<<<<<>>>>>>>>>>>>>>>>> + + E(CAS)= -75.920587665 Eh DE= 0.000000e+00 + --- Energy gap subspaces: Ext-Act = -0.634 Act-Int = 0.367 + N(occ)= 1.97608 1.75209 1.24990 0.99764 0.02429 + ||g|| = 3.049238e-03 Max(G)= 2.149915e-03 Rot=6,0 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.000315729 Max(X)(3,1) = -0.000167979 + --- SFit(Active Orbitals) + +MACRO-ITERATION 2: + --- Inactive Energy E0 = -64.54119217 Eh +CI-ITERATION 0: + -75.921054707 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.920672301 0.000000000000 ( 0.00) + -75.919570219 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.920587984 Eh DE= -3.186498e-07 + --- Energy gap subspaces: Ext-Act = -0.634 Act-Int = 0.367 + N(occ)= 1.97608 1.75209 1.24990 0.99764 0.02429 + ||g|| = 4.726456e-04 Max(G)= -2.144898e-04 Rot=27,2 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.000209644 Max(X)(3,1) = -0.000112786 + --- SFit(Active Orbitals) + +MACRO-ITERATION 3: + --- Inactive Energy E0 = -64.54135827 Eh +CI-ITERATION 0: + -75.921054753 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.920672316 0.000000000000 ( 0.00) + -75.919570229 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.920588013 Eh DE= -2.897245e-08 + --- Energy gap subspaces: Ext-Act = -0.634 Act-Int = 0.367 + N(occ)= 1.97608 1.75209 1.24990 0.99764 0.02429 + ||g|| = 1.939412e-04 Max(G)= 9.660631e-05 Rot=6,1 + ---- THE CAS-SCF GRADIENT HAS CONVERGED ---- + --- FINALIZING ORBITALS --- + ---- DOING ONE FINAL ITERATION FOR PRINTING ---- + --- Canonicalize Internal Space + --- Canonicalize External Space + +MACRO-ITERATION 4: + --- Inactive Energy E0 = -64.54135827 Eh + --- All densities will be recomputed +CI-ITERATION 0: + -75.921054753 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.920672316 0.000000000000 ( 0.00) + -75.919570229 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.920588013 Eh DE= -4.263256e-14 + --- Energy gap subspaces: Ext-Act = -0.634 Act-Int = 0.367 + N(occ)= 1.97608 1.75209 1.24990 0.99764 0.02429 + ||g|| = 1.939412e-04 Max(G)= -9.658594e-05 Rot=6,1 +-------------- +CASSCF RESULTS +-------------- + +Final CASSCF energy : -75.920588013 Eh -2065.9042 eV + +---------------- +ORBITAL ENERGIES +---------------- + + NO OCC E(Eh) E(eV) + 0 2.0000 -20.631066 -561.3999 + 1 2.0000 -1.166347 -31.7379 + 2 1.9761 -0.799126 -21.7453 + 3 1.7521 -0.469075 -12.7642 + 4 1.2499 -0.324609 -8.8331 + 5 0.9976 -0.168859 -4.5949 + 6 0.0243 0.687824 18.7166 + 7 0.0000 0.053489 1.4555 + 8 0.0000 0.089893 2.4461 + 9 0.0000 0.193033 5.2527 + 10 0.0000 0.193623 5.2688 + 11 0.0000 0.251588 6.8461 + 12 0.0000 0.269681 7.3384 + 13 0.0000 0.326898 8.8953 + 14 0.0000 0.342442 9.3183 + 15 0.0000 0.397955 10.8289 + 16 0.0000 0.418023 11.3750 + 17 0.0000 0.467154 12.7119 + 18 0.0000 0.499719 13.5980 + 19 0.0000 0.788683 21.4612 + 20 0.0000 0.825591 22.4655 + 21 0.0000 0.977322 26.5943 + 22 0.0000 0.990170 26.9439 + 23 0.0000 1.109174 30.1822 + 24 0.0000 1.137574 30.9550 + 25 0.0000 1.260841 34.3092 + 26 0.0000 1.397412 38.0255 + 27 0.0000 1.405631 38.2492 + 28 0.0000 1.690417 45.9986 + 29 0.0000 1.824978 49.6602 + 30 0.0000 1.836773 49.9811 + 31 0.0000 1.917297 52.1723 + 32 0.0000 2.029246 55.2186 + 33 0.0000 2.088505 56.8311 + 34 0.0000 2.424118 65.9636 + 35 0.0000 2.780457 75.6601 + 36 0.0000 3.534031 96.1659 + 37 0.0000 3.539338 96.3103 + 38 0.0000 3.641821 99.0990 + 39 0.0000 3.663584 99.6912 + 40 0.0000 4.080045 111.0237 + + +--------------------------------------------- +CAS-SCF STATES FOR BLOCK 0 MULT= 3 NROOTS= 1 +--------------------------------------------- + +ROOT 0: E= -75.9210547528 Eh + 0.98611 [ 34]: 22110 + 0.01119 [ 3]: 02112 + + +--------------------------------------------- +CAS-SCF STATES FOR BLOCK 1 MULT= 1 NROOTS= 2 +--------------------------------------------- + +ROOT 0: E= -75.9206723164 Eh + 0.98575 [ 43]: 22110 + 0.01119 [ 5]: 02112 +ROOT 1: E= -75.9195702292 Eh 0.030 eV 241.9 cm**-1 + 0.96878 [ 38]: 21210 + 0.01553 [ 44]: 22200 + 0.01101 [ 2]: 01212 + 0.00284 [ 31]: 20220 + + +----------------------------- +SA-CASSCF TRANSITION ENERGIES +------------------------------ + +LOWEST ROOT (ROOT 0 ,MULT 3) = -75.921054753 Eh -2065.917 eV + +STATE ROOT MULT DE/a.u. DE/eV DE/cm**-1 + 1: 0 1 0.000382 0.010 83.9 + 2: 1 1 0.001485 0.040 325.8 + + +-------------- +DENSITY MATRIX +-------------- + + 0 1 2 3 4 + 0 1.976079 0.000000 -0.000000 0.000000 -0.000000 + 1 0.000000 1.752088 -0.000000 -0.000000 -0.000000 + 2 -0.000000 -0.000000 1.249900 0.000000 0.000000 + 3 0.000000 -0.000000 0.000000 0.997639 -0.000000 + 4 -0.000000 -0.000000 0.000000 -0.000000 0.024294 +Trace of the electron density: 6.000000 +Extracting Spin-Density from 2-RDM (MULT=3) ... done +Extracting Spin-Density from 2-RDM (MULT=1) ... done + +------------------- +SPIN-DENSITY MATRIX +------------------- + + 0 1 2 3 4 + 0 0.000479 -0.000016 0.000000 -0.000491 0.017239 + 1 -0.000016 0.000512 0.000000 0.015872 0.000070 + 2 0.000000 0.000000 0.499008 0.000000 0.000000 + 3 -0.000491 0.015872 0.000000 0.499480 0.000281 + 4 0.017239 0.000070 0.000000 0.000281 0.000521 +Trace of the spin density: 1.000000 + +----------------- +ENERGY COMPONENTS +----------------- + +One electron energy : -116.372519216 Eh -3166.6572 eV +Two electron energy : 34.444073455 Eh 937.2709 eV +Nuclear repulsion energy : 6.007857748 Eh 163.4821 eV + ---------------- + -75.920588013 + +Kinetic energy : 75.864258783 Eh 2064.3714 eV +Potential energy : -151.784846796 Eh -4130.2757 eV +Virial ratio : -2.000742500 + ---------------- + -75.920588013 + +Core energy : -64.541358266 Eh -1756.2596 eV + + +---------------------------- +LOEWDIN ORBITAL-COMPOSITIONS +---------------------------- + + 0 1 2 3 4 5 + -20.63107 -1.16635 -0.79913 -0.46907 -0.32461 -0.16886 + 2.00000 2.00000 1.97608 1.75209 1.24990 0.99764 + -------- -------- -------- -------- -------- -------- + 0 O s 99.5 76.0 2.7 0.0 0.0 0.4 + 0 O pz 0.0 0.0 0.0 0.0 93.9 0.0 + 0 O px 0.0 6.4 43.2 29.9 0.0 0.4 + 0 O py 0.0 2.9 20.2 63.0 0.0 2.4 + 0 O dz2 0.0 0.0 0.4 0.0 0.0 0.0 + 0 O dx2y2 0.0 0.0 0.1 0.0 0.0 0.0 + 0 O dxy 0.0 0.0 0.9 0.0 0.0 0.1 + 1 H s 0.1 4.6 29.8 0.0 0.0 0.3 + 1 H pz 0.0 0.0 0.0 0.0 6.1 0.0 + 1 H px 0.3 6.5 1.7 2.2 0.0 0.0 + 1 H py 0.1 3.1 0.8 4.4 0.0 0.1 + 2 H s 0.0 0.2 0.0 0.3 0.0 96.1 + 2 H py 0.0 0.3 0.1 0.1 0.0 0.1 + + 6 7 8 9 10 11 + 0.68782 0.05349 0.08989 0.19303 0.19362 0.25159 + 0.02429 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 O s 7.2 0.4 0.1 0.0 0.3 10.1 + 0 O pz 0.0 0.0 0.0 89.5 0.0 0.0 + 0 O px 27.0 0.2 0.1 0.0 66.0 13.9 + 0 O py 12.9 0.9 0.1 0.0 21.5 52.7 + 0 O dz2 2.1 0.1 0.0 0.0 0.1 0.4 + 0 O dxz 0.0 0.0 0.0 0.2 0.0 0.0 + 0 O dx2y2 0.7 0.0 0.0 0.0 0.3 1.3 + 0 O dxy 5.1 0.2 0.0 0.0 0.2 1.7 + 1 H s 34.8 95.0 1.6 0.0 0.4 2.6 + 1 H pz 0.0 0.0 0.0 3.1 0.0 0.0 + 1 H px 6.9 0.7 0.1 0.0 1.2 1.7 + 1 H py 3.3 0.2 0.1 0.0 1.5 4.9 + 2 H s 0.0 2.0 95.7 0.0 0.0 1.4 + 2 H pz 0.0 0.0 0.0 7.2 0.0 0.0 + 2 H px 0.0 0.1 0.3 0.0 6.5 1.3 + 2 H py 0.0 0.2 1.9 0.0 1.9 8.0 + + 12 13 14 15 16 17 + 0.26968 0.32690 0.34244 0.39795 0.41802 0.46715 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 O s 71.8 0.0 4.0 1.6 0.0 4.2 + 0 O pz 0.0 3.7 0.0 0.0 9.7 0.0 + 0 O px 2.2 0.0 8.0 4.5 0.0 2.0 + 0 O py 4.7 0.0 0.5 1.3 0.0 4.9 + 0 O dz2 0.4 0.0 0.4 0.1 0.0 0.6 + 0 O dxz 0.0 0.8 0.0 0.0 5.3 0.0 + 0 O dyz 0.0 1.2 0.0 0.0 1.4 0.0 + 0 O dx2y2 0.0 0.0 0.3 5.2 0.0 0.6 + 0 O dxy 0.9 0.0 0.3 1.8 0.0 0.1 + 1 H s 1.2 0.0 1.1 0.2 0.0 2.9 + 1 H pz 0.0 18.3 0.0 0.0 66.9 0.0 + 1 H px 0.4 0.0 6.7 9.2 0.0 62.6 + 1 H py 1.9 0.0 1.7 34.7 0.0 2.1 + 2 H s 0.7 0.0 0.0 1.1 0.0 1.2 + 2 H pz 0.0 76.0 0.0 0.0 16.6 0.0 + 2 H px 6.1 0.0 72.1 0.0 0.0 10.4 + 2 H py 9.7 0.0 4.9 40.1 0.0 8.3 + + 18 19 20 21 22 23 + 0.49972 0.78868 0.82559 0.97732 0.99017 1.10917 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 O s 6.4 7.8 0.5 0.0 0.1 0.0 + 0 O pz 0.0 0.0 0.0 0.0 0.0 4.9 + 0 O px 3.4 1.8 0.1 0.0 0.0 0.0 + 0 O py 13.1 0.6 1.9 0.0 0.8 0.0 + 0 O dz2 0.6 3.6 5.8 0.0 66.4 0.0 + 0 O dxz 0.0 0.0 0.0 31.6 0.0 55.7 + 0 O dyz 0.0 0.0 0.0 68.1 0.0 25.8 + 0 O dx2y2 0.1 1.7 2.3 0.0 0.6 0.0 + 0 O dxy 0.2 8.9 0.2 0.0 28.1 0.0 + 1 H s 1.8 74.0 0.3 0.0 0.0 0.0 + 1 H pz 0.0 0.0 0.0 0.0 0.0 13.5 + 1 H px 4.9 0.8 0.0 0.0 0.0 0.0 + 1 H py 40.6 0.5 2.2 0.0 0.5 0.0 + 2 H s 5.2 0.0 85.6 0.0 2.7 0.0 + 2 H pz 0.0 0.0 0.0 0.3 0.0 0.0 + 2 H px 2.3 0.1 0.1 0.0 0.5 0.0 + 2 H py 21.6 0.1 0.9 0.0 0.2 0.0 + + 24 25 26 27 28 29 + 1.13757 1.26084 1.39741 1.40563 1.69042 1.82498 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 O s 0.5 3.0 0.0 0.1 26.5 0.0 + 0 O pz 0.0 0.0 94.7 0.0 0.0 0.2 + 0 O px 4.2 25.0 0.0 24.8 22.9 0.0 + 0 O py 0.2 6.7 0.0 70.0 8.3 0.0 + 0 O dz2 0.0 12.8 0.0 0.2 4.9 0.0 + 0 O dxz 0.0 0.0 1.4 0.0 0.0 0.1 + 0 O dyz 0.0 0.0 0.7 0.0 0.0 0.0 + 0 O dx2y2 75.7 0.1 0.0 1.2 2.2 0.0 + 0 O dxy 1.8 33.0 0.0 0.0 11.6 0.0 + 1 H s 0.8 10.5 0.0 0.0 16.2 0.0 + 1 H pz 0.0 0.0 3.2 0.0 0.0 1.7 + 1 H px 5.4 1.9 0.0 0.7 4.3 0.0 + 1 H py 8.2 1.6 0.0 1.3 0.2 0.0 + 2 H s 2.2 3.3 0.0 0.7 0.0 0.0 + 2 H pz 0.0 0.0 0.0 0.0 0.0 97.9 + 2 H px 0.3 0.1 0.0 0.2 2.7 0.0 + 2 H py 0.6 2.1 0.0 0.9 0.0 0.0 + + 30 31 32 33 34 35 + 1.83677 1.91730 2.02925 2.08851 2.42412 2.78046 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 O s 0.5 0.1 0.0 0.3 24.1 42.3 + 0 O pz 0.0 0.0 3.2 0.0 0.0 0.0 + 0 O px 0.3 0.1 0.0 0.6 3.9 6.3 + 0 O py 0.2 1.8 0.0 2.4 1.8 2.9 + 0 O dz2 0.1 0.0 0.0 0.2 0.7 7.4 + 0 O dxz 0.0 0.0 6.5 0.0 0.0 0.0 + 0 O dyz 0.0 0.0 3.3 0.0 0.0 0.0 + 0 O dx2y2 0.1 0.3 0.0 8.7 0.2 2.9 + 0 O dxy 0.8 0.1 0.0 1.9 1.6 19.3 + 1 H s 1.0 0.2 0.0 0.3 0.3 12.9 + 1 H pz 0.0 0.0 85.0 0.0 0.0 0.0 + 1 H px 0.0 0.8 0.0 27.2 43.6 4.1 + 1 H py 0.1 3.1 0.0 53.2 23.6 1.8 + 2 H s 0.0 0.5 0.0 0.8 0.0 0.0 + 2 H pz 0.0 0.0 1.9 0.0 0.0 0.0 + 2 H px 83.6 12.0 0.0 1.1 0.0 0.0 + 2 H py 13.3 81.1 0.0 3.3 0.1 0.0 + + 36 37 38 39 40 + 3.53403 3.53934 3.64182 3.66358 4.08004 + 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- + 0 O s 0.0 0.0 0.0 0.0 9.4 + 0 O pz 0.0 0.0 0.2 0.0 0.0 + 0 O px 0.0 0.0 0.0 0.1 2.5 + 0 O py 0.0 0.0 0.0 0.0 1.2 + 0 O dz2 0.0 74.9 0.0 0.1 17.7 + 0 O dxz 32.1 0.0 66.2 0.0 0.0 + 0 O dyz 67.9 0.0 31.4 0.0 0.0 + 0 O dx2y2 0.0 1.8 0.0 87.8 5.6 + 0 O dxy 0.0 23.2 0.0 9.9 48.0 + 1 H s 0.0 0.0 0.0 0.0 7.1 + 1 H pz 0.0 0.0 2.2 0.0 0.0 + 1 H px 0.0 0.0 0.0 0.6 5.6 + 1 H py 0.0 0.0 0.0 1.3 2.8 + +---------------------------- +LOEWDIN REDUCED ACTIVE MOs +---------------------------- + + 0 1 2 3 4 5 + -20.63107 -1.16635 -0.79913 -0.46907 -0.32461 -0.16886 + 2.00000 2.00000 1.97608 1.75209 1.24990 0.99764 + -------- -------- -------- -------- -------- -------- + 0 O s 99.5 76.0 2.7 0.0 0.0 0.4 + 0 O pz 0.0 0.0 0.0 0.0 93.9 0.0 + 0 O px 0.0 6.4 43.2 29.9 0.0 0.4 + 0 O py 0.0 2.9 20.2 63.0 0.0 2.4 + 1 H s 0.1 4.6 29.8 0.0 0.0 0.3 + 1 H pz 0.0 0.0 0.0 0.0 6.1 0.0 + 1 H px 0.3 6.5 1.7 2.2 0.0 0.0 + 2 H s 0.0 0.2 0.0 0.3 0.0 96.1 + + 6 7 8 9 10 11 + 0.68782 0.05349 0.08989 0.19303 0.19362 0.25159 + 0.02429 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 O s 7.2 0.4 0.1 0.0 0.3 10.1 + 0 O pz 0.0 0.0 0.0 89.5 0.0 0.0 + 0 O px 27.0 0.2 0.1 0.0 66.0 13.9 + 0 O py 12.9 0.9 0.1 0.0 21.5 52.7 + 0 O dxy 5.1 0.2 0.0 0.0 0.2 1.7 + 1 H s 34.8 95.0 1.6 0.0 0.4 2.6 + 1 H px 6.9 0.7 0.1 0.0 1.2 1.7 + 2 H s 0.0 2.0 95.7 0.0 0.0 1.4 + 2 H pz 0.0 0.0 0.0 7.2 0.0 0.0 + 2 H px 0.0 0.1 0.3 0.0 6.5 1.3 + 2 H py 0.0 0.2 1.9 0.0 1.9 8.0 + +------------------------------------------------------------------------------ + ORCA POPULATION ANALYSIS +------------------------------------------------------------------------------ +Input electron density ... ho-h_cas_aDZ_scanSA.scfp +Input spin density ... ho-h_cas_aDZ_scanSA.scfr +BaseName (.gbw .S,...) ... ho-h_cas_aDZ_scanSA + + ******************************** + * MULLIKEN POPULATION ANALYSIS * + ******************************** + +------------------------------------------ +MULLIKEN ATOMIC CHARGES AND SPIN DENSITIES +------------------------------------------ + 0 O : -0.200283 0.511907 + 1 H : 0.206191 -0.014642 + 2 H : -0.005908 0.502735 +Sum of atomic charges : -0.0000000 +Sum of atomic spin densities: 1.0000000 + +--------------------------------------------------- +MULLIKEN REDUCED ORBITAL CHARGES AND SPIN DENSITIES +--------------------------------------------------- +CHARGE + 0 O s : 3.910817 s : 3.910817 + pz : 1.236652 p : 4.287841 + px : 1.457009 + py : 1.594179 + dz2 : -0.000323 d : 0.001625 + dxz : 0.000884 + dyz : 0.000412 + dx2y2 : 0.001427 + dxy : -0.000774 + 1 H s : 0.721108 s : 0.721108 + pz : 0.011958 p : 0.072701 + px : 0.031894 + py : 0.028848 + 2 H s : 1.005162 s : 1.005162 + pz : -0.000006 p : 0.000746 + px : 0.000125 + py : 0.000627 + +SPIN + 0 O s : 0.002561 s : 0.002561 + pz : 0.493719 p : 0.508649 + px : 0.011161 + py : 0.003770 + dz2 : 0.000032 d : 0.000697 + dxz : 0.000353 + dyz : 0.000164 + dx2y2 : 0.000027 + dxy : 0.000121 + 1 H s : -0.019611 s : -0.019611 + pz : 0.004774 p : 0.004969 + px : 0.000117 + py : 0.000077 + 2 H s : 0.502625 s : 0.502625 + pz : -0.000002 p : 0.000110 + px : 0.000011 + py : 0.000102 + + + ******************************* + * LOEWDIN POPULATION ANALYSIS * + ******************************* + +----------------------------------------- +LOEWDIN ATOMIC CHARGES AND SPIN DENSITIES +----------------------------------------- + 0 O : 0.120356 0.494549 + 1 H : -0.137752 0.022928 + 2 H : 0.017396 0.482524 + +-------------------------------------------------- +LOEWDIN REDUCED ORBITAL CHARGES AND SPIN DENSITIES +-------------------------------------------------- +CHARGE + 0 O s : 3.568571 s : 3.568571 + pz : 1.173403 p : 4.278617 + px : 1.516898 + py : 1.588316 + dz2 : 0.008170 d : 0.032455 + dxz : 0.000200 + dyz : 0.000094 + dx2y2 : 0.003343 + dxy : 0.020648 + 1 H s : 0.692859 s : 0.692859 + pz : 0.075949 p : 0.444894 + px : 0.208861 + py : 0.160084 + 2 H s : 0.969191 s : 0.969191 + pz : 0.000255 p : 0.013413 + px : 0.002440 + py : 0.010718 + +SPIN + 0 O s : 0.002502 s : 0.002502 + pz : 0.468467 p : 0.492380 + px : 0.009057 + py : 0.014856 + dz2 : -0.000098 d : -0.000333 + dxz : 0.000080 + dyz : 0.000037 + dx2y2 : 0.000086 + dxy : -0.000438 + 1 H s : -0.009282 s : -0.009282 + pz : 0.030322 p : 0.032210 + px : 0.001084 + py : 0.000804 + 2 H s : 0.481653 s : 0.481653 + pz : 0.000102 p : 0.000870 + px : 0.000105 + py : 0.000663 + + + ***************************** + * MAYER POPULATION ANALYSIS * + ***************************** + + NA - Mulliken gross atomic population + ZA - Total nuclear charge + QA - Mulliken gross atomic charge + VA - Mayer's total valence + BVA - Mayer's bonded valence + FA - Mayer's free valence + + ATOM NA ZA QA VA BVA FA + 0 O 8.2003 8.0000 -0.2003 2.2815 0.8830 1.3986 + 1 H 0.7938 1.0000 0.2062 0.9467 0.8852 0.0614 + 2 H 1.0059 1.0000 -0.0059 1.0004 -0.0050 1.0055 + + Mayer bond orders larger than 0.100000 +B( 0-O , 1-H ) : 0.8866 + +------------------ +MOLECULAR ORBITALS +------------------ + 0 1 2 3 4 5 + -20.63107 -1.16635 -0.79913 -0.46907 -0.32461 -0.16886 + 2.00000 2.00000 1.97608 1.75209 1.24990 0.99764 + -------- -------- -------- -------- -------- -------- + 0O 1s -1.001301 0.000797 -0.002134 -0.000030 -0.000000 0.000278 + 0O 2s -0.001384 -0.485897 -0.097812 -0.000300 0.000000 0.016915 + 0O 3s 0.006904 -0.542767 0.039434 0.000342 0.000000 0.030604 + 0O 4s 0.003550 -0.070263 0.027684 0.002547 0.000000 0.014845 + 0O 1pz -0.000000 -0.000000 0.000000 0.000001 -0.668742 0.000000 + 0O 1px 0.000064 0.150889 -0.417335 -0.370533 -0.000001 0.009911 + 0O 1py -0.000044 -0.102206 0.285529 -0.538125 -0.000001 0.051549 + 0O 2pz -0.000000 -0.000000 0.000000 0.000001 -0.447322 0.000000 + 0O 2px 0.002223 0.108864 -0.186555 -0.255525 -0.000000 0.007443 + 0O 2py -0.001525 -0.073859 0.126813 -0.370839 -0.000001 0.037700 + 0O 3pz -0.000000 -0.000000 0.000000 0.000000 -0.045846 0.000000 + 0O 3px 0.001138 -0.002188 -0.028760 -0.031785 -0.000000 -0.003337 + 0O 3py -0.000894 0.003818 0.024187 -0.049545 -0.000000 0.013730 + 0O 1dz2 0.000182 -0.000739 0.011877 -0.000022 0.000000 0.001028 + 0O 1dxz 0.000000 0.000000 0.000000 0.000000 -0.010300 0.000000 + 0O 1dyz 0.000000 0.000000 0.000000 -0.000000 0.007076 -0.000000 + 0O 1dx2y2 -0.000018 0.000595 -0.007143 -0.011113 -0.000000 0.001133 + 0O 1dxy 0.000052 -0.001436 0.018980 -0.004267 -0.000000 0.001378 + 0O 2dz2 -0.000164 -0.005099 -0.009089 0.000177 0.000000 -0.000028 + 0O 2dxz 0.000000 0.000000 0.000000 0.000000 -0.014818 0.000000 + 0O 2dyz 0.000000 0.000000 0.000000 -0.000000 0.010036 -0.000000 + 0O 2dx2y2 0.000105 0.004392 0.005087 -0.014879 -0.000000 0.000991 + 0O 2dxy -0.000286 -0.011126 -0.015231 -0.005782 -0.000000 0.000541 + 1H 1s 0.000631 -0.017523 -0.460750 0.001182 -0.000000 -0.017101 + 1H 2s -0.006115 0.079199 -0.054596 -0.002932 -0.000000 -0.007211 + 1H 3s -0.000598 0.006162 0.002027 -0.001757 -0.000000 0.001118 + 1H 1pz -0.000000 -0.000000 0.000000 0.000000 -0.021119 0.000000 + 1H 1px -0.000465 0.014661 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1H 1pz -0.004673 -0.000000 -0.156387 -0.000000 0.000000 + 1H 1px -0.000000 -0.009960 -0.000000 0.055110 -0.936816 + 1H 1py 0.000000 -0.030959 -0.000000 0.125442 0.662470 + 1H 2pz 0.009964 0.000000 0.434236 0.000000 -0.000000 + 1H 2px -0.000000 0.013203 0.000000 -0.290007 -0.658488 + 1H 2py 0.000000 0.068301 0.000000 -0.293732 0.446883 + 2H 1s 0.000000 -0.028082 0.000000 -0.041959 0.043158 + 2H 2s -0.000000 0.081524 -0.000000 0.085293 -0.082963 + 2H 3s -0.000000 0.023871 0.000000 -0.004153 0.000368 + 2H 1pz -0.018949 -0.000000 0.005438 0.000000 0.000000 + 2H 1px -0.000000 -0.022089 0.000000 -0.006811 -0.006561 + 2H 1py -0.000000 0.011338 -0.000000 0.018778 -0.025370 + 2H 2pz 0.034736 0.000000 0.001770 0.000000 -0.000000 + 2H 2px 0.000000 0.057020 -0.000000 0.027671 0.004806 + 2H 2py 0.000000 -0.058049 0.000000 -0.095581 0.082092 + + + +------------------------------------------------------------- + Forming the transition density ... done in 0.0 sec +------------------------------------------------------------- +Memory for address arrays ... done +Make address arrays ... done +Memory for buffers ... done +Setting up spin-function prototypes ... (MAXOPEN=4) 2 4 6 done +Trivial cases - DOMO's ... done ( 0.0 MB) +Number of open shells ... 2 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Number of open shells ... 4 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Coupling container construction done +Memory for address arrays ... done +Make address arrays ... done +Memory for buffers ... done +Setting up spin-function prototypes ... (MAXOPEN=4) 0 2 4 6 done +Trivial cases - DOMO's ... done ( 0.0 MB) +Number of open shells ... 0 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Number of open shells ... 2 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Number of open shells ... 4 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Coupling container construction done + +-------------- +CASSCF TIMINGS +-------------- + +Total time ... 2.5 sec +Sum of individual times ... 2.2 sec ( 86.2%) + +Calculation of AO operators + F(Core) operator ... 0.0 sec ( 1.3%) + G(Act) operator ... 0.0 sec ( 1.2%) +Calculation of MO transformed quantities + J(MO) operators ... 1.0 sec ( 37.7%) + AO->MO one electron integrals ... 0.0 sec ( 0.0%) +Configuration interaction steps + CI-setup phase ... 0.2 sec ( 7.2%) + CI-solution phase ... 1.0 sec ( 37.8%) + Generation of densities ... 0.0 sec ( 0.3%) +Orbital improvement steps + Orbital gradient ... 0.0 sec ( 0.1%) + O(1) converger ... 0.0 sec ( 0.2%) +CPCM steps + Total CPCM time ... 0.0 sec ( 0.1%) +Properties ... 0.0 sec ( 0.2%) + SOC integral calculation ... 0.0 sec ( 0.0%) + SSC RMEs (incl. integrals) ... 0.0 sec ( 0.0%) + SOC RMEs ... 0.0 sec ( 0.0%) + +Maximum memory used throughout the entire CASSCF-calculation: 30.8 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +------------------------------------------------------------------------------ + ORCA PROPERTY INTEGRAL CALCULATIONS +------------------------------------------------------------------------------ + +GBWName ... ho-h_cas_aDZ_scanSA.gbw +Number of atoms ... 3 +Number of basis functions ... 47 +Max core memory ... 2000 MB + +Dipole integrals ... YES +Quadrupole integrals ... NO +Linear momentum integrals ... NO +Angular momentum integrals ... YES +Higher moments length integrals ... NO +Higher moments velocity integrals ... NO +Kinetic energy integrals ... NO +GIAO right hand sides ... NO +GIAO dipole derivative integrals ... NO +SOC integrals ... NO +EPR diamagnetic integrals (GIAO) ... NO +EPR gauge integrals ... NO +Field gradient integrals ... NO ( 0 nuclei) +Spin-dipole/Fermi contact integrals ... NO ( 0 nuclei) +Contact density integrals ... NO ( 0 nuclei) +Nucleus-orbit integrals ... NO ( 0 nuclei) +Geometric perturbations ... NO ( 3 nuclei) + +Choice of electric origin ... Center of mass +Position of electric origin ... ( 0.2724, -1.9877, -0.0080) +Choice of magnetic origin ... GIAO +Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) + +Calculating integrals ... Electric Dipole (Length) done ( 0.0 sec) +Calculating integrals ... Angular Momentum (ElOri) done ( 0.0 sec) + +Property integrals calculated in 0.0 sec + +Maximum memory used throughout the entire PROPINT-calculation: 3.7 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + ORCA-CASSCF +------------------------------------------------------------------------------- + +Setting up the integral package ... done + + +========================================== +CASSCF UV, CD spectra and dipole moments +========================================== +Calculating Transition_Moments ... + +-------------- +CASSCF TIMINGS +-------------- + +Total time ... 0.1 sec +Sum of individual times ... 0.1 sec ( 95.1%) + +Calculation of AO operators +Calculation of MO transformed quantities +Configuration interaction steps + CI-setup phase ... 0.1 sec ( 95.1%) +Orbital improvement steps + +Maximum memory used throughout the entire CASSCF-calculation: 26.1 MB + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -75.920588012772 +------------------------- -------------------- + + *** OPTIMIZATION RUN DONE *** + + +Storing optimized geometry in ho-h_cas_aDZ_scanSA.007.xyz ... done +Storing optimized geometry and energy in ho-h_cas_aDZ_scanSA.xyzall ... done +Storing actual gbw-file in ho-h_cas_aDZ_scanSA.007.gbw ... done + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +------------------------------------------------------------------------------ + ORCA PROPERTY CALCULATIONS +------------------------------------------------------------------------------ + +GBWName ... ho-h_cas_aDZ_scanSA.gbw +Number of atoms ... 3 +Number of basis functions ... 47 +Max core memory ... 2000 MB + +Electric properties: +Dipole moment ... YES +Quadrupole moment ... NO +Static polarizability (Dipole/Dipole) ... NO +Static polarizability (Dipole/Quad.) ... NO +Static polarizability (Quad./Quad.) ... NO +Static polarizability (Velocity) ... NO + +Atomic electric properties: +Dipole moment ... NO +Quadrupole moment ... NO +Static polarizability ... NO + +Choice of electric origin ... Center of mass +Position of electric origin ... 0.272376 -1.987719 -0.008039 + +General magnetic properties: +Magnetizability ... NO + +EPR properties: +g-Tensor (aka g-matrix) ... NO +Zero-Field splitting spin-orbit ... NO +Zero-field splitting spin-spin ... NO +Hyperfine couplings ... NO ( 0 nuclei) +Quadrupole couplings ... NO ( 0 nuclei) +Contact density ... NO ( 0 nuclei) + +NMR properties: +Chemical shifts ... NO ( 0 nuclei) +Spin-rotation constants ... NO ( 0 nuclei) +Spin-spin couplings ... NO ( 0 nuclei, 0 pairs) + +Choice of magnetic origin ... GIAO +Position of magnetic origin ... 0.000000 0.000000 0.000000 + +Properties with geometric perturbations: +SCF Hessian ... NO +IR spectrum ... NO +VCD spectrum ... NO +X-ray spectroscopy properties: +SCF XES/XAS/RIXS spectra ... NO + + +------------- +DIPOLE MOMENT +------------- + +Method : CASSCF +Type of density : Electron Density +Level : Unrelaxed density +State : -1 +Multiplicity : -1 +Irrep : 0 +Energy : -75.9205880127719865 Eh +Relativity type : +Basis : AO + X Y Z +Electronic contribution: 0.772484375 -2.059722862 -0.000000007 +Nuclear contribution : -0.223033215 1.653209722 0.000000000 + ----------------------------------------- +Total Dipole Moment : 0.549451160 -0.406513140 -0.000000007 + ----------------------------------------- +Magnitude (a.u.) : 0.683483365 +Magnitude (Debye) : 1.737276650 + + + +-------------------- +Rotational spectrum +-------------------- + +Rotational constants in cm-1: 72.986051 2.059463 2.002945 +Rotational constants in MHz : 2188066.758405 61741.139992 60046.787167 + +Dipole components along the rotational axes: +x,y,z [a.u.] : 0.608523 -0.311205 -0.000000 +x,y,z [Debye]: 1.546744 -0.791021 -0.000000 + + + +Dipole moment calculation done in 0.0 sec + +Maximum memory used throughout the entire PROP-calculation: 4.5 MB + + ************************************************************* + * RELAXED SURFACE SCAN STEP 8 * + * * + * Bond ( 2, 0) : 2.55333333 * + ************************************************************* + +Geometry optimization settings: +Update method Update .... BFGS +Choice of coordinates CoordSys .... (2022) Redundant Internals +Initial Hessian InHess .... Almloef's Model +Max. no of cycles MaxIter .... 50 + +Convergence Tolerances: +Energy Change TolE .... 5.0000e-06 Eh +Max. Gradient TolMAXG .... 3.0000e-04 Eh/bohr +RMS Gradient TolRMSG .... 1.0000e-04 Eh/bohr +Max. Displacement TolMAXD .... 4.0000e-03 bohr +RMS Displacement TolRMSD .... 2.0000e-03 bohr +Strict Convergence .... False + +------------------------------------------------------------------------------ + ORCA OPTIMIZATION COORDINATE SETUP +------------------------------------------------------------------------------ + +The optimization will be done in redundant internal coordinates (2022) +Making redundant internal coordinates ... (2022 redundants) done +Evaluating the initial hessian ... (Almloef) done +Evaluating the coordinates ... done +Calculating the B-matrix .... done +Calculating the G-matrix .... done +Diagonalizing the G-matrix .... done +Will constrain atom 0 coordinate 3 +Will constrain atom 1 coordinate 3 +Will constrain atom 2 coordinate 3 +The first mode is .... 0 +The number of degrees of freedom .... 3 +Storing new coordinates .... done + + ----------------------------------------------------------------- + Redundant Internal Coordinates + + + ----------------------------------------------------------------- + Definition Initial Value Approx d2E/dq + ----------------------------------------------------------------- + 1. B(H 1,O 0) 0.9782 0.486418 + 2. B(H 2,O 0) 2.5533 0.000699 C + 3. A(H 1,O 0,H 2) 147.5541 0.140345 + ----------------------------------------------------------------- + +Number of atoms .... 3 +Number of degrees of freedom .... 3 + + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 1 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + O 0.129063 -1.099942 -0.004254 + H 0.930224 -1.661138 -0.004254 + H -0.849855 1.258284 -0.004254 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 O 8.0000 0 15.999 0.243893 -2.078589 -0.008039 + 1 H 1.0000 0 1.008 1.757869 -3.139096 -0.008039 + 2 H 1.0000 0 1.008 -1.605994 2.377813 -0.008039 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + H 1 0 0 0.978150171072 0.00000000 0.00000000 + H 1 2 0 2.759999951129 147.57728883 0.00000000 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + H 1 0 0 1.848435941175 0.00000000 0.00000000 + H 1 2 0 5.215644037270 147.57728883 0.00000000 + +--------------------- +BASIS SET INFORMATION +--------------------- +There are 2 groups of distinct atoms + + Group 1 Type O : 18s5p2d contracted to 4s3p2d pattern {8811/311/11} + Group 2 Type H : 5s2p contracted to 3s2p pattern {311/11} + +Atom 0O basis set group => 1 +Atom 1H basis set group => 2 +Atom 2H basis set group => 2 + +------------------------- +BASIS SET IN INPUT FORMAT +------------------------- + + # Basis set for element : H + NewGTO H + S 3 + 1 13.0100000000 0.0334987264 + 2 1.9620000000 0.2348008012 + 3 0.4446000000 0.8136829579 + S 1 + 1 0.1220000000 1.0000000000 + S 1 + 1 0.0297400000 1.0000000000 + P 1 + 1 0.7270000000 1.0000000000 + P 1 + 1 0.1410000000 1.0000000000 + end; + + # Basis set for element : O + NewGTO O + S 8 + 1 11720.0000000000 0.0007096459 + 2 1759.0000000000 0.0054672723 + 3 400.8000000000 0.0278231186 + 4 113.7000000000 0.1047477397 + 5 37.0300000000 0.2829208464 + 6 13.2700000000 0.4484952387 + 7 5.0250000000 0.2708168852 + 8 1.0130000000 0.0154502916 + S 8 + 1 11720.0000000000 -0.0003144434 + 2 1759.0000000000 -0.0024821377 + 3 400.8000000000 -0.0123163554 + 4 113.7000000000 -0.0505389173 + 5 37.0300000000 -0.1393849033 + 6 13.2700000000 -0.3250774948 + 7 5.0250000000 -0.2298483076 + 8 1.0130000000 1.0953793468 + S 1 + 1 0.3023000000 1.0000000000 + S 1 + 1 0.0789600000 1.0000000000 + P 3 + 1 17.7000000000 0.0626791663 + 2 3.8540000000 0.3335365659 + 3 1.0460000000 0.7412396416 + P 1 + 1 0.2753000000 1.0000000000 + P 1 + 1 0.0685600000 1.0000000000 + D 1 + 1 1.1850000000 1.0000000000 + D 1 + 1 0.3320000000 1.0000000000 + end; + + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA STARTUP CALCULATIONS +------------------------------------------------------------------------------ +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021, v3 2022-2024 +------------------------------------------------------------------------------ + + +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 3 +Number of basis functions ... 47 +Number of shells ... 25 +Maximum angular momentum ... 2 +Integral batch strategy ... SHARK/LIBINT Hybrid +RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) +Printlevel ... 1 +Contraction scheme used ... PARTIAL GENERAL contraction +Prescreening option ... SCHWARTZ + Thresh ... 2.500e-11 + Tcut ... 2.500e-12 + Tpresel ... 2.500e-12 +Coulomb Range Separation ... NOT USED +Exchange Range Separation ... NOT USED +Multipole approximations ... NOT USED +Finite Nucleus Model ... NOT USED +CABS basis ... NOT available +Auxiliary Coulomb fitting basis ... NOT available +Auxiliary J/K fitting basis ... NOT available +Auxiliary Correlation fitting basis ... NOT available +Auxiliary 'external' fitting basis ... NOT available + +Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 25 +Save PGC pre-screening integrals ... done ( 0.0 sec) Dimension = 25 +Calculate PGC overlap integrals ... done ( 0.0 sec) Dimension = 19 +Calculating pre-screening integrals (ORCA) ... done ( 0.1 sec) Dimension = 19 +Check shell pair data ... done ( 0.0 sec) +Shell pair information +Shell pair cut-off parameter TPreSel ... 2.5e-12 +Total number of shell pairs ... 325 +Shell pairs after pre-screening ... 325 +Total number of primitive shell pairs ... 505 +Primitive shell pairs kept ... 476 + la=0 lb=0: 136 shell pairs + la=1 lb=0: 112 shell pairs + la=1 lb=1: 28 shell pairs + la=2 lb=0: 32 shell pairs + la=2 lb=1: 14 shell pairs + la=2 lb=2: 3 shell pairs + +Calculating one electron integrals ... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 6.140687058915 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 3.068e-03 +Time for diagonalization ... 0.000 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.001 sec +Total time needed ... 0.005 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit +Diffuse basis detected: some atoms will have their outermost + angular grid increased by 1. + +Total number of grid points ... 13609 +Total number of batches ... 214 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4536 + +--------------------- +SHARK GRID GENERATION +--------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit +Diffuse basis detected: some atoms will have their outermost + angular grid increased by 1. +Steep s-basis detected: some atoms will have their radial + grid points doubled. + +Total number of grid points ... 20169 +Total number of batches ... 317 +Average number of points per batch ... 63 +Average number of grid points per atom ... 6723 +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 0.3 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 11.4 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + ORCA GUESS + Start orbitals & Density for SCF / CASSCF +------------------------------------------------------------------------------- + +------------ +SCF SETTINGS +------------ +Hamiltonian: + Ab initio Hamiltonian Method .... Hartree-Fock(GTOs) + + +General Settings: + Integral files IntName .... ho-h_cas_aDZ_scanSA + Hartree-Fock type HFTyp .... CASSCF + Total Charge Charge .... 0 + Multiplicity Mult .... 1 + Number of Electrons NEL .... 10 + Basis Dimension Dim .... 41 + Nuclear Repulsion ENuc .... 6.1406870589 Eh + +--------------------- +INITIAL GUESS: MOREAD +--------------------- +Guess MOs are being read from file: ho-h_cas_aDZ_scanSA.gbw +Input Geometry matches current geometry (good) +Input basis set matches current basis set (good) +Occupation numbers will be reassigned to an Aufbau configuration +MOs were renormalized +Gram-Schmidt orthogonalization of all MOs with pivot on actives + ------------------ + INITIAL GUESS DONE ( 0.0 sec) + ------------------ + **** ENERGY FILE WAS UPDATED (ho-h_cas_aDZ_scanSA.en.tmp) **** +Finished Guess after 0.3 sec +Maximum memory used throughout the entire GUESS-calculation: 3.6 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + ORCA-CASSCF +------------------------------------------------------------------------------- + +Setting up the integral package ... Building the CAS space ... done (35 configurations for Mult=3) +Building the CAS space ... done (45 configurations for Mult=1) + +SYSTEM-SPECIFIC SETTINGS: +Number of active electrons ... 6 +Number of active orbitals ... 5 +Total number of electrons ... 10 +Total number of orbitals ... 41 + +Determined orbital ranges: + Internal 0 - 1 ( 2 orbitals) + Active 2 - 6 ( 5 orbitals) + External 7 - 40 ( 34 orbitals) +Number of rotation parameters ... 248 + +CI-STEP: +CI strategy ... General CI +Number of multiplicity blocks ... 2 +BLOCK 0 WEIGHT= 0.5000 + Multiplicity ... 3 + #(Configurations) ... 35 + #(CSFs) ... 45 + #(Roots) ... 1 + ROOT=0 WEIGHT= 0.500000 + +BLOCK 1 WEIGHT= 0.5000 + Multiplicity ... 1 + #(Configurations) ... 45 + #(CSFs) ... 50 + #(Roots) ... 2 + ROOT=0 WEIGHT= 0.250000 + ROOT=1 WEIGHT= 0.250000 + + PrintLevel ... 1 + N(GuessMat) ... 2048 + MaxDim(CI) ... 10 + MaxIter(CI) ... 64 + Energy Tolerance CI ... 2.50e-09 + Residual Tolerance CI ... 2.50e-09 + Shift(CI) ... 1.00e-04 + +INTEGRAL-TRANSFORMATION-STEP: + Algorithm ... EXACT + +ORBITAL-IMPROVEMENT-STEP: + Algorithm ... SuperCI(PT) + Default Parametrization ... CAYLEY + Act-Act rotations ... depends on algorithm used + + Note: SuperCI(PT) will ignore FreezeIE, FreezeAct and FreezeGrad. In general Default settings are encouraged. + In conjunction with ShiftUp, ShiftDn or GradScaling the performance of SuperCI(PT) is less optimal. + + MaxRot ... 2.00e-01 + Max. no of vectors (DIIS) ... 15 + DThresh (cut-off) metric ... 1.00e-06 + Switch step at gradient ... 3.00e-02 + Switch step at iteration ... 50 + Switch step to ... SuperCI(PT) + +SCF-SETTINGS: + Incremental ... on + RIJCOSX approximation ... off + RI-JK approximation ... off + AO integral handling ... DIRECT + Integral Neglect Thresh ... 2.50e-11 + Primitive cutoff TCut ... 2.50e-12 + Energy convergence tolerance ... 2.50e-08 + Orbital gradient convergence ... 2.50e-04 + Max. number of iterations ... 75 + + +FINAL ORBITALS: + Active Orbitals ... natural + Internal Orbitals ... canonical + External Orbitals ... canonical + +------------------ +CAS-SCF ITERATIONS +------------------ + + +MACRO-ITERATION 1: + --- Inactive Energy E0 = -64.47638100 Eh +CI-ITERATION 0: + -75.919579855 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.919185230 0.000000000000 ( 0.00) + -75.918914652 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + + <<<<<<<<<<<<<<<<<>>>>>>>>>>>>>>>>> + +BLOCK 0 MULT= 3 NROOTS= 1 +ROOT 0: E= -75.9195798550 Eh + 0.98624 [ 34]: 22110 + 0.01120 [ 3]: 02112 + +BLOCK 1 MULT= 1 NROOTS= 2 +ROOT 0: E= -75.9191852302 Eh + 0.98578 [ 43]: 22110 + 0.01119 [ 5]: 02112 +ROOT 1: E= -75.9189146521 Eh 0.007 eV 59.4 cm**-1 + 0.96174 [ 38]: 21210 + 0.02265 [ 44]: 22200 + 0.01094 [ 2]: 01212 + 0.00264 [ 31]: 20220 + + <<<<<<<<<<<<<<<<<>>>>>>>>>>>>>>>>> + + E(CAS)= -75.919314898 Eh DE= 0.000000e+00 + --- Energy gap subspaces: Ext-Act = -0.634 Act-Int = 0.367 + N(occ)= 1.97600 1.75407 1.24990 0.99570 0.02434 + ||g|| = 7.024185e-02 Max(G)= -4.918843e-02 Rot=5,0 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.018004830 Max(X)(5,1) = -0.017081026 + --- SFit(Active Orbitals) + +MACRO-ITERATION 2: + --- Inactive Energy E0 = -64.47549160 Eh +CI-ITERATION 0: + -75.920210650 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.919588312 0.000000000000 ( 0.00) + -75.919368237 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.919844463 Eh DE= -5.295645e-04 + --- Energy gap subspaces: Ext-Act = -0.634 Act-Int = 0.368 + N(occ)= 1.97606 1.75406 1.24990 0.99565 0.02432 + ||g|| = 9.548913e-03 Max(G)= -8.150703e-03 Rot=5,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.003446768 Max(X)(5,1) = -0.003084640 + --- SFit(Active Orbitals) + +MACRO-ITERATION 3: + --- Inactive Energy E0 = -64.47450570 Eh +CI-ITERATION 0: + -75.920262895 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.919573530 0.000000000000 ( 0.00) + -75.919359538 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.919864714 Eh DE= -2.025191e-05 + --- Energy gap subspaces: Ext-Act = -0.633 Act-Int = 0.368 + N(occ)= 1.97606 1.75407 1.24990 0.99564 0.02432 + ||g|| = 1.992285e-03 Max(G)= 9.463899e-04 Rot=20,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.000799672 Max(X)(3,1) = 0.000574472 + --- SFit(Active Orbitals) + +MACRO-ITERATION 4: + --- Inactive Energy E0 = -64.47416148 Eh +CI-ITERATION 0: + -75.920266964 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.919572799 0.000000000000 ( 0.00) + -75.919355885 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.919865653 Eh DE= -9.384974e-07 + --- Energy gap subspaces: Ext-Act = -0.633 Act-Int = 0.368 + N(occ)= 1.97607 1.75408 1.24990 0.99564 0.02432 + ||g|| = 5.048221e-04 Max(G)= 2.310501e-04 Rot=3,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.000407310 Max(X)(3,1) = 0.000358173 + --- SFit(Active Orbitals) + +MACRO-ITERATION 5: + --- Inactive Energy E0 = -64.47396285 Eh +CI-ITERATION 0: + -75.920267866 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.919573419 0.000000000000 ( 0.00) + -75.919354089 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.919865810 Eh DE= -1.569415e-07 + --- Energy gap subspaces: Ext-Act = -0.633 Act-Int = 0.368 + N(occ)= 1.97607 1.75409 1.24990 0.99563 0.02432 + ||g|| = 2.266137e-04 Max(G)= -1.260278e-04 Rot=20,1 + ---- THE CAS-SCF GRADIENT HAS CONVERGED ---- + --- FINALIZING ORBITALS --- + ---- DOING ONE FINAL ITERATION FOR PRINTING ---- + --- Canonicalize Internal Space + --- Canonicalize External Space + +MACRO-ITERATION 6: + --- Inactive Energy E0 = -64.47396285 Eh + --- All densities will be recomputed +CI-ITERATION 0: + -75.920267866 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.919573419 0.000000000000 ( 0.00) + -75.919354089 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.919865810 Eh DE= -1.193712e-12 + --- Energy gap subspaces: Ext-Act = -0.634 Act-Int = 0.368 + N(occ)= 1.97607 1.75428 1.24990 0.99544 0.02431 + ||g|| = 2.266136e-04 Max(G)= -1.288289e-04 Rot=20,1 +-------------- +CASSCF RESULTS +-------------- + +Final CASSCF energy : -75.919865810 Eh -2065.8846 eV + +---------------- +ORBITAL ENERGIES +---------------- + + NO OCC E(Eh) E(eV) + 0 2.0000 -20.631556 -561.4132 + 1 2.0000 -1.167508 -31.7695 + 2 1.9761 -0.799817 -21.7641 + 3 1.7543 -0.470364 -12.7993 + 4 1.2499 -0.325252 -8.8506 + 5 0.9954 -0.164445 -4.4748 + 6 0.0243 0.687093 18.6968 + 7 0.0000 0.053583 1.4581 + 8 0.0000 0.089390 2.4324 + 9 0.0000 0.192952 5.2505 + 10 0.0000 0.193307 5.2601 + 11 0.0000 0.252495 6.8707 + 12 0.0000 0.273983 7.4555 + 13 0.0000 0.329784 8.9739 + 14 0.0000 0.348707 9.4888 + 15 0.0000 0.406657 11.0657 + 16 0.0000 0.423849 11.5335 + 17 0.0000 0.470766 12.8102 + 18 0.0000 0.500366 13.6157 + 19 0.0000 0.789316 21.4784 + 20 0.0000 0.845874 23.0174 + 21 0.0000 0.979092 26.6424 + 22 0.0000 0.993566 27.0363 + 23 0.0000 1.108060 30.1519 + 24 0.0000 1.140002 31.0210 + 25 0.0000 1.280039 34.8316 + 26 0.0000 1.396797 38.0088 + 27 0.0000 1.419889 38.6371 + 28 0.0000 1.689926 45.9852 + 29 0.0000 1.832119 49.8545 + 30 0.0000 1.843030 50.1514 + 31 0.0000 1.926804 52.4310 + 32 0.0000 2.031594 55.2825 + 33 0.0000 2.088807 56.8393 + 34 0.0000 2.425397 65.9984 + 35 0.0000 2.781451 75.6871 + 36 0.0000 3.534721 96.1846 + 37 0.0000 3.541090 96.3580 + 38 0.0000 3.640993 99.0765 + 39 0.0000 3.667922 99.8092 + 40 0.0000 4.085279 111.1661 + + +--------------------------------------------- +CAS-SCF STATES FOR BLOCK 0 MULT= 3 NROOTS= 1 +--------------------------------------------- + +ROOT 0: E= -75.9202678657 Eh + 0.98519 [ 34]: 22110 + 0.01117 [ 3]: 02112 + + +--------------------------------------------- +CAS-SCF STATES FOR BLOCK 1 MULT= 1 NROOTS= 2 +--------------------------------------------- + +ROOT 0: E= -75.9195734194 Eh + 0.98451 [ 43]: 22110 + 0.01117 [ 5]: 02112 + 0.00256 [ 36]: 21120 +ROOT 1: E= -75.9193540888 Eh 0.006 eV 48.1 cm**-1 + 0.95198 [ 38]: 21210 + 0.02978 [ 44]: 22200 + 0.01081 [ 2]: 01212 + 0.00534 [ 31]: 20220 + + +----------------------------- +SA-CASSCF TRANSITION ENERGIES +------------------------------ + +LOWEST ROOT (ROOT 0 ,MULT 3) = -75.920267866 Eh -2065.896 eV + +STATE ROOT MULT DE/a.u. DE/eV DE/cm**-1 + 1: 0 1 0.000694 0.019 152.4 + 2: 1 1 0.000914 0.025 200.6 + + +-------------- +DENSITY MATRIX +-------------- + + 0 1 2 3 4 + 0 1.976071 0.000000 -0.000000 -0.000000 -0.000000 + 1 0.000000 1.754279 0.000000 0.000000 0.000000 + 2 -0.000000 0.000000 1.249897 -0.000000 -0.000000 + 3 -0.000000 0.000000 -0.000000 0.995441 0.000000 + 4 -0.000000 0.000000 -0.000000 0.000000 0.024312 +Trace of the electron density: 6.000000 +Extracting Spin-Density from 2-RDM (MULT=3) ... done +Extracting Spin-Density from 2-RDM (MULT=1) ... done + +------------------- +SPIN-DENSITY MATRIX +------------------- + + 0 1 2 3 4 + 0 0.000483 0.000032 0.000000 0.000716 0.017153 + 1 0.000032 0.000980 -0.000000 0.021962 -0.000152 + 2 0.000000 -0.000000 0.499008 0.000000 0.000000 + 3 0.000716 0.021962 0.000000 0.499005 -0.000376 + 4 0.017153 -0.000152 0.000000 -0.000376 0.000523 +Trace of the spin density: 1.000000 + +----------------- +ENERGY COMPONENTS +----------------- + +One electron energy : -116.633598169 Eh -3173.7616 eV +Two electron energy : 34.573045300 Eh 940.7804 eV +Nuclear repulsion energy : 6.140687059 Eh 167.0966 eV + ---------------- + -75.919865810 + +Kinetic energy : 75.868870913 Eh 2064.4969 eV +Potential energy : -151.788736723 Eh -4130.3815 eV +Virial ratio : -2.000672145 + ---------------- + -75.919865810 + +Core energy : -64.473962848 Eh -1754.4257 eV + + +---------------------------- +LOEWDIN ORBITAL-COMPOSITIONS +---------------------------- + + 0 1 2 3 4 5 + -20.63156 -1.16751 -0.79982 -0.47036 -0.32525 -0.16444 + 2.00000 2.00000 1.97607 1.75428 1.24990 0.99544 + -------- -------- -------- -------- -------- -------- + 0 O s 99.5 75.8 2.7 0.0 0.0 0.6 + 0 O pz 0.0 0.0 0.0 0.0 93.9 0.0 + 0 O px 0.0 6.4 43.2 29.9 0.0 0.6 + 0 O py 0.0 2.8 20.0 62.7 0.0 3.3 + 0 O dz2 0.0 0.0 0.4 0.0 0.0 0.1 + 0 O dx2y2 0.0 0.0 0.1 0.0 0.0 0.1 + 0 O dxy 0.0 0.0 0.9 0.0 0.0 0.1 + 1 H s 0.1 4.6 29.8 0.0 0.0 0.4 + 1 H pz 0.0 0.0 0.0 0.0 6.1 0.0 + 1 H px 0.3 6.4 1.7 2.2 0.0 0.0 + 1 H py 0.1 3.1 0.9 4.4 0.0 0.1 + 2 H s 0.0 0.3 0.1 0.6 0.0 94.3 + 2 H px 0.0 0.1 0.0 0.1 0.0 0.0 + 2 H py 0.0 0.5 0.2 0.1 0.0 0.3 + + 6 7 8 9 10 11 + 0.68709 0.05358 0.08939 0.19295 0.19331 0.25250 + 0.02431 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 O s 7.2 0.4 0.1 0.0 0.2 16.9 + 0 O pz 0.0 0.0 0.0 89.3 0.0 0.0 + 0 O px 26.8 0.2 0.1 0.0 64.5 13.7 + 0 O py 13.0 1.1 0.1 0.0 22.9 47.3 + 0 O dz2 2.1 0.1 0.0 0.0 0.2 0.4 + 0 O dxz 0.0 0.0 0.0 0.1 0.0 0.0 + 0 O dx2y2 0.7 0.0 0.0 0.0 0.2 1.6 + 0 O dxy 5.2 0.2 0.0 0.0 0.2 1.8 + 1 H s 34.8 94.8 1.6 0.0 0.4 2.9 + 1 H pz 0.0 0.0 0.0 3.2 0.0 0.0 + 1 H px 6.9 0.7 0.1 0.0 1.3 2.0 + 1 H py 3.3 0.2 0.1 0.0 1.6 4.3 + 2 H s 0.0 2.0 95.7 0.0 0.1 1.5 + 2 H pz 0.0 0.0 0.0 7.2 0.0 0.0 + 2 H px 0.0 0.1 0.3 0.0 6.5 3.1 + 2 H py 0.0 0.2 1.9 0.0 1.9 4.6 + + 12 13 14 15 16 17 + 0.27398 0.32978 0.34871 0.40666 0.42385 0.47077 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 O s 65.5 0.0 3.4 0.9 0.0 4.0 + 0 O pz 0.0 3.4 0.0 0.0 10.3 0.0 + 0 O px 3.7 0.0 8.7 4.0 0.0 1.9 + 0 O py 8.5 0.0 0.8 1.9 0.0 4.7 + 0 O dz2 0.5 0.0 0.3 0.1 0.0 0.7 + 0 O dxz 0.0 1.0 0.0 0.0 5.1 0.0 + 0 O dyz 0.0 1.6 0.0 0.0 1.0 0.0 + 0 O dx2y2 0.1 0.0 0.4 4.9 0.0 0.5 + 0 O dxy 0.9 0.0 0.2 1.9 0.0 0.1 + 1 H s 1.0 0.0 1.2 0.2 0.0 2.7 + 1 H pz 0.0 21.5 0.0 0.0 63.8 0.0 + 1 H px 0.1 0.0 8.3 9.6 0.0 60.3 + 1 H py 3.9 0.0 1.3 33.8 0.0 2.2 + 2 H s 1.2 0.0 0.1 1.2 0.0 1.6 + 2 H pz 0.0 72.5 0.0 0.0 19.8 0.0 + 2 H px 3.9 0.0 70.9 0.0 0.0 12.3 + 2 H py 10.7 0.0 4.3 41.5 0.0 9.0 + + 18 19 20 21 22 23 + 0.50037 0.78932 0.84587 0.97909 0.99357 1.10806 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 O s 6.9 8.2 0.4 0.0 0.2 0.0 + 0 O pz 0.0 0.0 0.0 0.0 0.0 4.9 + 0 O px 3.4 1.8 0.1 0.0 0.0 0.0 + 0 O py 12.1 0.4 2.7 0.0 1.1 0.0 + 0 O dz2 0.8 2.7 8.2 0.0 64.3 0.0 + 0 O dxz 0.0 0.0 0.0 32.6 0.0 54.8 + 0 O dyz 0.0 0.0 0.0 66.9 0.0 26.8 + 0 O dx2y2 0.0 2.1 2.2 0.0 0.2 0.0 + 0 O dxy 0.1 9.0 0.5 0.0 29.3 0.0 + 1 H s 1.8 73.8 0.1 0.0 0.0 0.0 + 1 H pz 0.0 0.0 0.0 0.0 0.0 13.4 + 1 H px 5.2 0.8 0.0 0.0 0.1 0.0 + 1 H py 40.8 0.6 1.9 0.0 0.7 0.0 + 2 H s 5.9 0.3 82.3 0.0 3.2 0.0 + 2 H pz 0.0 0.0 0.0 0.4 0.0 0.1 + 2 H px 1.7 0.1 0.2 0.0 0.6 0.0 + 2 H py 21.4 0.1 1.5 0.0 0.2 0.0 + + 24 25 26 27 28 29 + 1.14000 1.28004 1.39680 1.41989 1.68993 1.83212 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 O s 0.9 2.6 0.0 0.2 26.5 0.0 + 0 O pz 0.0 0.0 94.6 0.0 0.0 0.3 + 0 O px 4.8 29.8 0.0 19.9 22.7 0.0 + 0 O py 0.0 2.6 0.0 73.5 9.0 0.0 + 0 O dz2 0.1 12.5 0.0 0.9 4.7 0.0 + 0 O dxz 0.0 0.0 1.5 0.0 0.0 0.2 + 0 O dyz 0.0 0.0 0.7 0.0 0.0 0.0 + 0 O dx2y2 75.9 0.2 0.0 0.7 2.2 0.0 + 0 O dxy 0.7 31.7 0.0 0.4 11.8 0.0 + 1 H s 1.3 10.3 0.0 0.3 16.5 0.0 + 1 H pz 0.0 0.0 3.1 0.0 0.0 1.6 + 1 H px 5.6 2.1 0.0 0.4 3.9 0.0 + 1 H py 8.0 2.1 0.0 0.6 0.4 0.0 + 2 H s 2.0 4.1 0.0 1.8 0.0 0.0 + 2 H pz 0.0 0.0 0.0 0.0 0.0 98.0 + 2 H px 0.3 0.2 0.0 0.2 2.3 0.0 + 2 H py 0.5 1.8 0.0 1.1 0.1 0.0 + + 30 31 32 33 34 35 + 1.84303 1.92680 2.03159 2.08881 2.42540 2.78145 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 O s 0.3 0.2 0.0 0.4 24.1 42.7 + 0 O pz 0.0 0.0 3.2 0.0 0.0 0.0 + 0 O px 0.2 0.1 0.0 0.6 3.9 6.2 + 0 O py 0.1 1.1 0.0 2.3 1.8 2.8 + 0 O dz2 0.1 0.1 0.0 0.2 0.8 7.2 + 0 O dxz 0.0 0.0 6.5 0.0 0.0 0.0 + 0 O dyz 0.0 0.0 3.5 0.0 0.0 0.0 + 0 O dx2y2 0.1 0.1 0.0 9.2 0.2 2.9 + 0 O dxy 0.6 0.3 0.0 1.9 1.7 19.4 + 1 H s 0.9 0.3 0.0 0.2 0.2 12.9 + 1 H pz 0.0 0.0 85.1 0.0 0.0 0.0 + 1 H px 0.0 0.2 0.0 28.8 42.9 4.2 + 1 H py 0.0 0.2 0.0 55.2 24.2 1.6 + 2 H s 0.0 0.8 0.0 0.8 0.0 0.0 + 2 H pz 0.0 0.0 1.8 0.0 0.0 0.0 + 2 H px 81.7 15.1 0.0 0.1 0.0 0.0 + 2 H py 16.0 81.7 0.0 0.2 0.2 0.0 + + 36 37 38 39 40 + 3.53472 3.54109 3.64099 3.66792 4.08528 + 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- + 0 O s 0.0 0.0 0.0 0.1 9.3 + 0 O pz 0.0 0.0 0.2 0.0 0.0 + 0 O px 0.0 0.0 0.0 0.1 2.5 + 0 O py 0.0 0.0 0.0 0.0 1.3 + 0 O dz2 0.0 74.6 0.0 0.2 17.9 + 0 O dxz 32.9 0.0 65.5 0.0 0.0 + 0 O dyz 67.1 0.0 32.2 0.0 0.0 + 0 O dx2y2 0.0 1.3 0.0 89.3 4.8 + 0 O dxy 0.0 23.9 0.0 8.4 48.7 + 1 H s 0.0 0.0 0.0 0.0 7.0 + 1 H pz 0.0 0.0 2.2 0.0 0.0 + 1 H px 0.0 0.0 0.0 0.6 5.6 + 1 H py 0.0 0.0 0.0 1.3 2.9 + +---------------------------- +LOEWDIN REDUCED ACTIVE MOs +---------------------------- + + 0 1 2 3 4 5 + -20.63156 -1.16751 -0.79982 -0.47036 -0.32525 -0.16444 + 2.00000 2.00000 1.97607 1.75428 1.24990 0.99544 + -------- -------- -------- -------- -------- -------- + 0 O s 99.5 75.8 2.7 0.0 0.0 0.6 + 0 O pz 0.0 0.0 0.0 0.0 93.9 0.0 + 0 O px 0.0 6.4 43.2 29.9 0.0 0.6 + 0 O py 0.0 2.8 20.0 62.7 0.0 3.3 + 1 H s 0.1 4.6 29.8 0.0 0.0 0.4 + 1 H pz 0.0 0.0 0.0 0.0 6.1 0.0 + 1 H px 0.3 6.4 1.7 2.2 0.0 0.0 + 2 H s 0.0 0.3 0.1 0.6 0.0 94.3 + + 6 7 8 9 10 11 + 0.68709 0.05358 0.08939 0.19295 0.19331 0.25250 + 0.02431 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 O s 7.2 0.4 0.1 0.0 0.2 16.9 + 0 O pz 0.0 0.0 0.0 89.3 0.0 0.0 + 0 O px 26.8 0.2 0.1 0.0 64.5 13.7 + 0 O py 13.0 1.1 0.1 0.0 22.9 47.3 + 0 O dxy 5.2 0.2 0.0 0.0 0.2 1.8 + 1 H s 34.8 94.8 1.6 0.0 0.4 2.9 + 1 H px 6.9 0.7 0.1 0.0 1.3 2.0 + 2 H s 0.0 2.0 95.7 0.0 0.1 1.5 + 2 H pz 0.0 0.0 0.0 7.2 0.0 0.0 + 2 H px 0.0 0.1 0.3 0.0 6.5 3.1 + +------------------------------------------------------------------------------ + ORCA POPULATION ANALYSIS +------------------------------------------------------------------------------ +Input electron density ... ho-h_cas_aDZ_scanSA.scfp +Input spin density ... ho-h_cas_aDZ_scanSA.scfr +BaseName (.gbw .S,...) ... ho-h_cas_aDZ_scanSA + + ******************************** + * MULLIKEN POPULATION ANALYSIS * + ******************************** + +------------------------------------------ +MULLIKEN ATOMIC CHARGES AND SPIN DENSITIES +------------------------------------------ + 0 O : -0.200535 0.510364 + 1 H : 0.208549 -0.014301 + 2 H : -0.008015 0.503937 +Sum of atomic charges : 0.0000000 +Sum of atomic spin densities: 1.0000000 + +--------------------------------------------------- +MULLIKEN REDUCED ORBITAL CHARGES AND SPIN DENSITIES +--------------------------------------------------- +CHARGE + 0 O s : 3.909617 s : 3.909617 + pz : 1.236692 p : 4.289313 + px : 1.461080 + py : 1.591541 + dz2 : -0.000322 d : 0.001604 + dxz : 0.000875 + dyz : 0.000406 + dx2y2 : 0.001502 + dxy : -0.000855 + 1 H s : 0.718926 s : 0.718926 + pz : 0.011925 p : 0.072524 + px : 0.031839 + py : 0.028760 + 2 H s : 1.007123 s : 1.007123 + pz : 0.000000 p : 0.000892 + px : 0.000133 + py : 0.000759 + +SPIN + 0 O s : 0.001716 s : 0.001716 + pz : 0.493736 p : 0.507848 + px : 0.010993 + py : 0.003119 + dz2 : 0.000055 d : 0.000800 + dxz : 0.000349 + dyz : 0.000162 + dx2y2 : 0.000066 + dxy : 0.000168 + 1 H s : -0.019253 s : -0.019253 + pz : 0.004761 p : 0.004953 + px : 0.000111 + py : 0.000080 + 2 H s : 0.503728 s : 0.503728 + pz : 0.000000 p : 0.000209 + px : 0.000022 + py : 0.000187 + + + ******************************* + * LOEWDIN POPULATION ANALYSIS * + ******************************* + +----------------------------------------- +LOEWDIN ATOMIC CHARGES AND SPIN DENSITIES +----------------------------------------- + 0 O : 0.118244 0.500749 + 1 H : -0.137083 0.023591 + 2 H : 0.018839 0.475659 + +-------------------------------------------------- +LOEWDIN REDUCED ORBITAL CHARGES AND SPIN DENSITIES +-------------------------------------------------- +CHARGE + 0 O s : 3.567501 s : 3.567501 + pz : 1.173111 p : 4.280135 + px : 1.518691 + py : 1.588334 + dz2 : 0.008655 d : 0.034119 + dxz : 0.000199 + dyz : 0.000093 + dx2y2 : 0.003631 + dxy : 0.021541 + 1 H s : 0.693284 s : 0.693284 + pz : 0.075921 p : 0.443799 + px : 0.207996 + py : 0.159882 + 2 H s : 0.956965 s : 0.956965 + pz : 0.000574 p : 0.024197 + px : 0.004298 + py : 0.019324 + +SPIN + 0 O s : 0.003764 s : 0.003764 + pz : 0.468352 p : 0.496537 + px : 0.009539 + py : 0.018646 + dz2 : 0.000120 d : 0.000449 + dxz : 0.000079 + dyz : 0.000037 + dx2y2 : 0.000329 + dxy : -0.000116 + 1 H s : -0.008675 s : -0.008675 + pz : 0.030311 p : 0.032266 + px : 0.001064 + py : 0.000891 + 2 H s : 0.473977 s : 0.473977 + pz : 0.000229 p : 0.001682 + px : 0.000201 + py : 0.001252 + + + ***************************** + * MAYER POPULATION ANALYSIS * + ***************************** + + NA - Mulliken gross atomic population + ZA - Total nuclear charge + QA - Mulliken gross atomic charge + VA - Mayer's total valence + BVA - Mayer's bonded valence + FA - Mayer's free valence + + ATOM NA ZA QA VA BVA FA + 0 O 8.2005 8.0000 -0.2005 2.2741 0.8794 1.3947 + 1 H 0.7915 1.0000 0.2085 0.9458 0.8842 0.0616 + 2 H 1.0080 1.0000 -0.0080 0.9992 -0.0080 1.0072 + + Mayer bond orders larger than 0.100000 +B( 0-O , 1-H ) : 0.8858 + +------------------ +MOLECULAR ORBITALS +------------------ + 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0.020595 -0.468809 -0.066176 + 0O 1py 0.020195 0.091221 -0.000000 0.041304 0.316784 0.061124 + 0O 2pz 0.000000 -0.000000 -0.494804 -0.000000 0.000000 -0.000000 + 0O 2px 0.028777 0.094479 -0.000000 0.218674 0.371060 -2.281820 + 0O 2py -0.051790 -0.292221 -0.000000 0.347458 -0.250869 1.573445 + 0O 3pz 0.000000 0.000000 0.194051 0.000000 -0.000000 0.000000 + 0O 3px -0.364482 0.261186 -0.000000 0.182518 0.077339 -0.975440 + 0O 3py 0.149873 -0.565797 0.000000 -0.653804 0.009450 0.673254 + 0O 1dz2 0.010433 -0.010957 -0.000000 0.010781 -0.011238 -0.162143 + 0O 1dxz 0.000000 0.000000 0.060483 0.000000 -0.000000 -0.000000 + 0O 1dyz 0.000000 -0.000000 -0.037883 -0.000000 -0.000000 -0.000000 + 0O 1dx2y2 -0.004666 -0.022874 0.000000 -0.057183 0.002273 0.109052 + 0O 1dxy 0.009433 -0.019916 0.000000 -0.025105 -0.009389 -0.265182 + 0O 2dz2 -0.064704 0.001208 -0.000000 0.087662 0.002960 0.710645 + 0O 2dxz 0.000000 -0.000000 -0.618484 -0.000000 0.000000 0.000000 + 0O 2dyz 0.000000 0.000000 0.451076 0.000000 0.000000 0.000000 + 0O 2dx2y2 0.040886 0.045391 -0.000000 0.758197 -0.042687 -0.391735 + 0O 2dxy -0.174360 -0.064327 -0.000000 0.341580 0.002682 1.149651 + 1H 1s -0.254669 -0.140292 -0.000000 0.109001 -0.018988 2.427630 + 1H 2s 0.828736 -0.267331 0.000000 -0.381929 -1.432153 5.403098 + 1H 3s 0.102694 -0.226204 0.000000 -0.139070 -0.227544 0.523323 + 1H 1pz -0.000000 0.000000 1.348835 0.000000 -0.000000 0.000000 + 1H 1px -0.011867 -0.022820 0.000000 -0.792052 -0.901364 -0.891349 + 1H 1py 0.022006 0.004499 0.000000 -1.127349 0.691120 0.597654 + 1H 2pz -0.000000 -0.000000 -0.192607 -0.000000 0.000000 -0.000000 + 1H 2px -0.108285 0.075753 -0.000000 0.180152 0.899544 -1.321675 + 1H 2py 0.150238 0.206656 -0.000000 0.288489 -0.675883 0.937893 + 2H 1s 0.011632 -0.163060 0.000000 -0.136024 0.038912 -0.018344 + 2H 2s -0.060477 0.417253 -0.000000 0.485212 -0.129146 0.047222 + 2H 3s -0.048592 0.277779 -0.000000 0.122961 0.018064 -0.080772 + 2H 1pz 0.000000 0.000000 0.167755 0.000000 -0.000000 0.000000 + 2H 1px -1.035551 -0.466155 0.000000 -0.037796 0.002519 -0.011462 + 2H 1py -0.461470 1.085394 -0.000000 0.022851 -0.055375 0.004081 + 2H 2pz -0.000000 -0.000000 -0.164644 -0.000000 0.000000 -0.000000 + 2H 2px 0.515518 0.366202 -0.000000 0.167359 -0.017632 0.062235 + 2H 2py 0.267326 -0.854416 0.000000 -0.304919 0.095298 -0.071986 + 36 37 38 39 40 + 3.53472 3.54109 3.64099 3.66792 4.08528 + 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- + 0O 1s -0.000000 -0.003944 -0.000000 0.023357 -0.296448 + 0O 2s -0.000000 -0.009156 -0.000000 0.044786 -0.530046 + 0O 3s 0.000000 0.013771 0.000000 -0.160172 2.644622 + 0O 4s 0.000000 0.109253 0.000000 -0.228205 1.309269 + 0O 1pz 0.000042 -0.000000 0.029384 0.000000 0.000000 + 0O 1px 0.000000 -0.008201 0.000000 -0.018342 0.187396 + 0O 1py -0.000000 -0.003674 0.000000 -0.012311 -0.124107 + 0O 2pz -0.001567 0.000000 -0.113308 -0.000000 -0.000000 + 0O 2px 0.000000 0.024513 0.000000 -0.024169 1.303496 + 0O 2py -0.000000 0.001087 -0.000000 0.137384 -0.922919 + 0O 3pz 0.022959 0.000000 -0.221526 -0.000000 -0.000000 + 0O 3px 0.000000 -0.009771 -0.000000 0.140101 0.274025 + 0O 3py -0.000000 0.129545 -0.000000 0.099612 -0.236410 + 0O 1dz2 -0.000000 1.011171 0.000000 -0.049576 -0.643215 + 0O 1dxz -0.669249 -0.000000 0.981353 0.000000 0.000000 + 0O 1dyz -0.955226 0.000000 -0.687997 -0.000000 0.000000 + 0O 1dx2y2 0.000000 0.128954 0.000000 -1.150949 0.337180 + 0O 1dxy -0.000000 -0.569757 0.000000 -0.347027 -1.056764 + 0O 2dz2 -0.000000 -0.513569 -0.000000 0.064722 0.009721 + 0O 2dxz 0.328216 0.000000 -0.561368 -0.000000 -0.000000 + 0O 2dyz 0.474519 -0.000000 0.393818 0.000000 -0.000000 + 0O 2dx2y2 0.000000 -0.078630 -0.000000 0.673538 0.048702 + 0O 2dxy -0.000000 0.268905 -0.000000 0.261870 0.021535 + 1H 1s -0.000000 -0.011496 -0.000000 0.103168 -1.604551 + 1H 2s -0.000000 -0.037423 -0.000000 0.178376 -2.203612 + 1H 3s -0.000000 0.017989 -0.000000 0.019436 -0.161262 + 1H 1pz 0.007841 0.000000 -0.155411 -0.000000 -0.000000 + 1H 1px 0.000000 0.018000 -0.000000 0.038894 0.931871 + 1H 1py -0.000000 0.034840 -0.000000 0.127204 -0.671759 + 1H 2pz -0.016218 -0.000000 0.431822 0.000000 0.000000 + 1H 2px 0.000000 -0.011060 0.000000 -0.308785 0.647076 + 1H 2py -0.000000 -0.091182 0.000000 -0.267677 -0.440652 + 2H 1s -0.000000 0.029790 0.000000 -0.037331 -0.045462 + 2H 2s 0.000000 -0.107880 -0.000000 0.116702 0.119086 + 2H 3s 0.000000 -0.028244 -0.000000 0.000975 0.006082 + 2H 1pz 0.019432 0.000000 0.003596 0.000000 -0.000000 + 2H 1px 0.000000 0.019317 -0.000000 0.007150 0.017862 + 2H 1py -0.000000 -0.003013 0.000000 -0.014147 0.000906 + 2H 2pz -0.044199 -0.000000 -0.004084 -0.000000 0.000000 + 2H 2px -0.000000 -0.068271 -0.000000 0.034844 -0.006126 + 2H 2py -0.000000 0.062869 0.000000 -0.103804 -0.101467 + + + +------------------------------------------------------------- + Forming the transition density ... done in 0.0 sec +------------------------------------------------------------- +Memory for address arrays ... done +Make address arrays ... done +Memory for buffers ... done +Setting up spin-function prototypes ... (MAXOPEN=4) 2 4 6 done +Trivial cases - DOMO's ... done ( 0.0 MB) +Number of open shells ... 2 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Number of open shells ... 4 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Coupling container construction done +Memory for address arrays ... done +Make address arrays ... done +Memory for buffers ... done +Setting up spin-function prototypes ... (MAXOPEN=4) 0 2 4 6 done +Trivial cases - DOMO's ... done ( 0.0 MB) +Number of open shells ... 0 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Number of open shells ... 2 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Number of open shells ... 4 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Coupling container construction done + +-------------- +CASSCF TIMINGS +-------------- + +Total time ... 4.4 sec +Sum of individual times ... 4.0 sec ( 91.7%) + +Calculation of AO operators + F(Core) operator ... 0.0 sec ( 1.1%) + G(Act) operator ... 0.1 sec ( 1.1%) +Calculation of MO transformed quantities + J(MO) operators ... 2.2 sec ( 51.1%) + AO->MO one electron integrals ... 0.0 sec ( 0.0%) +Configuration interaction steps + CI-setup phase ... 0.2 sec ( 4.0%) + CI-solution phase ... 1.5 sec ( 33.1%) + Generation of densities ... 0.0 sec ( 0.2%) +Orbital improvement steps + Orbital gradient ... 0.0 sec ( 0.1%) + O(1) converger ... 0.0 sec ( 0.6%) +CPCM steps + Total CPCM time ... 0.0 sec ( 0.2%) +Properties ... 0.0 sec ( 0.1%) + SOC integral calculation ... 0.0 sec ( 0.0%) + SSC RMEs (incl. integrals) ... 0.0 sec ( 0.0%) + SOC RMEs ... 0.0 sec ( 0.0%) + +Maximum memory used throughout the entire CASSCF-calculation: 30.8 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +------------------------------------------------------------------------------ + ORCA PROPERTY INTEGRAL CALCULATIONS +------------------------------------------------------------------------------ + +GBWName ... ho-h_cas_aDZ_scanSA.gbw +Number of atoms ... 3 +Number of basis functions ... 47 +Max core memory ... 2000 MB + +Dipole integrals ... YES +Quadrupole integrals ... NO +Linear momentum integrals ... NO +Angular momentum integrals ... YES +Higher moments length integrals ... NO +Higher moments velocity integrals ... NO +Kinetic energy integrals ... NO +GIAO right hand sides ... NO +GIAO dipole derivative integrals ... NO +SOC integrals ... NO +EPR diamagnetic integrals (GIAO) ... NO +EPR gauge integrals ... NO +Field gradient integrals ... NO ( 0 nuclei) +Spin-dipole/Fermi contact integrals ... NO ( 0 nuclei) +Contact density integrals ... NO ( 0 nuclei) +Nucleus-orbit integrals ... NO ( 0 nuclei) +Geometric perturbations ... NO ( 3 nuclei) + +Choice of electric origin ... Center of mass +Position of electric origin ... ( 0.2251, -1.8886, -0.0080) +Choice of magnetic origin ... GIAO +Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) + +Calculating integrals ... Electric Dipole (Length) done ( 0.0 sec) +Calculating integrals ... Angular Momentum (ElOri) done ( 0.0 sec) + +Property integrals calculated in 0.0 sec + +Maximum memory used throughout the entire PROPINT-calculation: 3.7 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + ORCA-CASSCF +------------------------------------------------------------------------------- + +Setting up the integral package ... done + + +========================================== +CASSCF UV, CD spectra and dipole moments +========================================== +Calculating Transition_Moments ... + +-------------- +CASSCF TIMINGS +-------------- + +Total time ... 0.1 sec +Sum of individual times ... 0.1 sec ( 95.8%) + +Calculation of AO operators +Calculation of MO transformed quantities +Configuration interaction steps + CI-setup phase ... 0.1 sec ( 95.8%) +Orbital improvement steps + +Maximum memory used throughout the entire CASSCF-calculation: 26.3 MB + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -75.919865809920 +------------------------- -------------------- + + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) +Two-electron gradient (SHARK) ... done ( 0.0 sec) + +WARNING: THERE ARE 3 CONSTRAINED CARTESIAN COORDINATES + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 O : -0.000527389 0.002760096 -0.000000000 + 2 H : -0.000270925 -0.000365848 0.000000000 + 3 H : 0.000798314 -0.002394247 0.000000000 + +Difference to translation invariance: + : -0.0000000000 0.0000000000 0.0000000000 + +Difference to rotation invariance: + : 0.0000000001 -0.0000000003 0.0000302753 + +Norm of the Cartesian gradient ... 0.0038043710 +RMS gradient ... 0.0012681237 +MAX gradient ... 0.0027600958 + +------- +TIMINGS +------- + +Total SCF gradient time .... 0.025 sec + +Densities .... 0.001 sec ( 5.3%) +One electron gradient .... 0.004 sec ( 17.3%) +Two electron gradient .... 0.018 sec ( 70.6%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 11.5 MB +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (2022 redundants) done +Validating the new internal coordinates .... (2022 redundants) done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 3 +Number of internal coordinates .... 3 +Current Energy .... -75.919865810 Eh +Current gradient norm .... 0.003804371 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.300 +Evaluating the initial hessian .... (Almloef) done +Projecting the Hessian .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.999984032 +Lowest eigenvalues of augmented Hessian: + -0.000004790 0.149975849 0.486395827 +Length of the computed step .... 0.005651341 +The final length of the internal step .... 0.005651341 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0032628031 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0021244930 RMS(Int)= 0.0032628168 +Imposing constraints: + Iter 0: RMS(Cart)= 0.0000000000 RMS(Int)= 0.0000000000 +CONVERGED +done +Storing new coordinates .... done + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + RMS gradient 0.0004893950 0.0001000000 NO + MAX gradient 0.0008475549 0.0003000000 NO + RMS step 0.0032628031 0.0020000000 NO + MAX step 0.0056512761 0.0040000000 NO + ........................................................ + Max(Bonds) 0.0000 Max(Angles) 0.32 + Max(Dihed) 0.00 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(H 1,O 0) 0.9782 -0.000013 0.0000 0.9782 + 2. B(H 2,O 0) 2.5533 -0.002517 0.0000 2.5533 C + 3. A(H 1,O 0,H 2) 147.55 0.000848 -0.32 147.23 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 7.387 %) +Internal coordinates : 0.000 s ( 0.432 %) +B/P matrices and projection : 0.000 s ( 3.135 %) +Hessian update/contruction : 0.001 s (47.640 %) +Making the step : 0.000 s ( 0.973 %) +Converting the step to Cartesian: 0.000 s ( 0.901 %) +Storing new data : 0.000 s (17.766 %) +Checking convergence : 0.000 s ( 0.036 %) +Final printing : 0.001 s (21.586 %) +Total time : 0.003 s + +Time for energy+gradient : 12.791 s +Time for complete geometry iter : 14.114 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 2 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + O 0.127294 -1.101520 -0.004254 + H 0.930965 -1.659141 -0.004254 + H -0.848827 1.257866 -0.004254 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 O 8.0000 0 15.999 0.240550 -2.081571 -0.008039 + 1 H 1.0000 0 1.008 1.759269 -3.135323 -0.008039 + 2 H 1.0000 0 1.008 -1.604050 2.377022 -0.008039 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + H 1 0 0 0.978176674078 0.00000000 0.00000000 + H 1 2 0 2.553333334068 147.23033028 0.00000000 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + H 1 0 0 1.848486024596 0.00000000 0.00000000 + H 1 2 0 4.825100730000 147.23033028 0.00000000 + + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021, v3 2022-2024 +------------------------------------------------------------------------------ + + +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 3 +Number of basis functions ... 47 +Number of shells ... 25 +Maximum angular momentum ... 2 +Integral batch strategy ... SHARK/LIBINT Hybrid +RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) +Printlevel ... 1 +Contraction scheme used ... PARTIAL GENERAL contraction +Prescreening option ... SCHWARTZ + Thresh ... 2.500e-11 + Tcut ... 2.500e-12 + Tpresel ... 2.500e-12 +Coulomb Range Separation ... NOT USED +Exchange Range Separation ... NOT USED +Multipole approximations ... NOT USED +Finite Nucleus Model ... NOT USED +CABS basis ... NOT available +Auxiliary Coulomb fitting basis ... NOT available +Auxiliary J/K fitting basis ... NOT available +Auxiliary Correlation fitting basis ... NOT available +Auxiliary 'external' fitting basis ... NOT available + +Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 25 +Save PGC pre-screening integrals ... done ( 0.0 sec) Dimension = 25 +Calculate PGC overlap integrals ... done ( 0.0 sec) Dimension = 19 +Calculating pre-screening integrals (ORCA) ... done ( 0.1 sec) Dimension = 19 +Check shell pair data ... done ( 0.0 sec) +Shell pair information +Shell pair cut-off parameter TPreSel ... 2.5e-12 +Total number of shell pairs ... 325 +Shell pairs after pre-screening ... 325 +Total number of primitive shell pairs ... 505 +Primitive shell pairs kept ... 476 + la=0 lb=0: 136 shell pairs + la=1 lb=0: 112 shell pairs + la=1 lb=1: 28 shell pairs + la=2 lb=0: 32 shell pairs + la=2 lb=1: 14 shell pairs + la=2 lb=2: 3 shell pairs + +Calculating one electron integrals ... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 6.140723953033 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 3.069e-03 +Time for diagonalization ... 0.001 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.001 sec +Total time needed ... 0.005 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit +Diffuse basis detected: some atoms will have their outermost + angular grid increased by 1. + +Total number of grid points ... 13609 +Total number of batches ... 214 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4536 + +--------------------- +SHARK GRID GENERATION +--------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit +Diffuse basis detected: some atoms will have their outermost + angular grid increased by 1. +Steep s-basis detected: some atoms will have their radial + grid points doubled. + +Total number of grid points ... 20169 +Total number of batches ... 317 +Average number of points per batch ... 63 +Average number of grid points per atom ... 6723 +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 0.3 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 11.4 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +Occupation numbers will be reassigned to an Aufbau configuration + **** ENERGY FILE WAS UPDATED (ho-h_cas_aDZ_scanSA.en.tmp) **** +Finished Guess after 0.3 sec +Maximum memory used throughout the entire GUESS-calculation: 3.6 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + ORCA-CASSCF +------------------------------------------------------------------------------- + +Setting up the integral package ... Building the CAS space ... done (35 configurations for Mult=3) +Building the CAS space ... done (45 configurations for Mult=1) + +SYSTEM-SPECIFIC SETTINGS: +Number of active electrons ... 6 +Number of active orbitals ... 5 +Total number of electrons ... 10 +Total number of orbitals ... 41 + +Determined orbital ranges: + Internal 0 - 1 ( 2 orbitals) + Active 2 - 6 ( 5 orbitals) + External 7 - 40 ( 34 orbitals) +Number of rotation parameters ... 248 + +CI-STEP: +CI strategy ... General CI +Number of multiplicity blocks ... 2 +BLOCK 0 WEIGHT= 0.5000 + Multiplicity ... 3 + #(Configurations) ... 35 + #(CSFs) ... 45 + #(Roots) ... 1 + ROOT=0 WEIGHT= 0.500000 + +BLOCK 1 WEIGHT= 0.5000 + Multiplicity ... 1 + #(Configurations) ... 45 + #(CSFs) ... 50 + #(Roots) ... 2 + ROOT=0 WEIGHT= 0.250000 + ROOT=1 WEIGHT= 0.250000 + + PrintLevel ... 1 + N(GuessMat) ... 2048 + MaxDim(CI) ... 10 + MaxIter(CI) ... 64 + Energy Tolerance CI ... 2.50e-09 + Residual Tolerance CI ... 2.50e-09 + Shift(CI) ... 1.00e-04 + +INTEGRAL-TRANSFORMATION-STEP: + Algorithm ... EXACT + +ORBITAL-IMPROVEMENT-STEP: + Algorithm ... SuperCI(PT) + Default Parametrization ... CAYLEY + Act-Act rotations ... depends on algorithm used + + Note: SuperCI(PT) will ignore FreezeIE, FreezeAct and FreezeGrad. In general Default settings are encouraged. + In conjunction with ShiftUp, ShiftDn or GradScaling the performance of SuperCI(PT) is less optimal. + + MaxRot ... 2.00e-01 + Max. no of vectors (DIIS) ... 15 + DThresh (cut-off) metric ... 1.00e-06 + Switch step at gradient ... 3.00e-02 + Switch step at iteration ... 50 + Switch step to ... SuperCI(PT) + +SCF-SETTINGS: + Incremental ... on + RIJCOSX approximation ... off + RI-JK approximation ... off + AO integral handling ... DIRECT + Integral Neglect Thresh ... 2.50e-11 + Primitive cutoff TCut ... 2.50e-12 + Energy convergence tolerance ... 2.50e-08 + Orbital gradient convergence ... 2.50e-04 + Max. number of iterations ... 75 + + +FINAL ORBITALS: + Active Orbitals ... natural + Internal Orbitals ... canonical + External Orbitals ... canonical + +------------------ +CAS-SCF ITERATIONS +------------------ + + +MACRO-ITERATION 1: + --- Inactive Energy E0 = -64.47386124 Eh +CI-ITERATION 0: + -75.920264328 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.919568196 0.000000000000 ( 0.00) + -75.919378451 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + + <<<<<<<<<<<<<<<<<>>>>>>>>>>>>>>>>> + +BLOCK 0 MULT= 3 NROOTS= 1 +ROOT 0: E= -75.9202643280 Eh + 0.98519 [ 34]: 22110 + 0.01117 [ 3]: 02112 + +BLOCK 1 MULT= 1 NROOTS= 2 +ROOT 0: E= -75.9195681961 Eh + 0.98452 [ 43]: 22110 + 0.01117 [ 5]: 02112 + 0.00255 [ 36]: 21120 +ROOT 1: E= -75.9193784513 Eh 0.005 eV 41.6 cm**-1 + 0.95181 [ 38]: 21210 + 0.02996 [ 44]: 22200 + 0.01081 [ 2]: 01212 + 0.00533 [ 31]: 20220 + + <<<<<<<<<<<<<<<<<>>>>>>>>>>>>>>>>> + + E(CAS)= -75.919868826 Eh DE= 0.000000e+00 + --- Energy gap subspaces: Ext-Act = -0.633 Act-Int = 0.368 + N(occ)= 1.97607 1.75434 1.24990 0.99538 0.02432 + ||g|| = 5.182358e-03 Max(G)= 2.098724e-03 Rot=33,2 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.000862504 Max(X)(3,1) = 0.000560728 + --- SFit(Active Orbitals) + +MACRO-ITERATION 2: + --- Inactive Energy E0 = -64.47376885 Eh +CI-ITERATION 0: + -75.920265601 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.919569506 0.000000000000 ( 0.00) + -75.919381339 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.919870512 Eh DE= -1.685890e-06 + --- Energy gap subspaces: Ext-Act = -0.633 Act-Int = 0.368 + N(occ)= 1.97607 1.75435 1.24990 0.99537 0.02431 + ||g|| = 1.015183e-03 Max(G)= -5.156011e-04 Rot=27,2 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.000541528 Max(X)(3,1) = 0.000382825 + --- SFit(Active Orbitals) + +MACRO-ITERATION 3: + --- Inactive Energy E0 = -64.47372991 Eh +CI-ITERATION 0: + -75.920265587 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.919569389 0.000000000000 ( 0.00) + -75.919382360 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.919870731 Eh DE= -2.189669e-07 + --- Energy gap subspaces: Ext-Act = -0.633 Act-Int = 0.368 + N(occ)= 1.97607 1.75436 1.24990 0.99536 0.02431 + ||g|| = 2.244068e-04 Max(G)= 1.449593e-04 Rot=3,1 + ---- THE CAS-SCF GRADIENT HAS CONVERGED ---- + --- FINALIZING ORBITALS --- + ---- DOING ONE FINAL ITERATION FOR PRINTING ---- + --- Canonicalize Internal Space + --- Canonicalize External Space + +MACRO-ITERATION 4: + --- Inactive Energy E0 = -64.47372991 Eh + --- All densities will be recomputed +CI-ITERATION 0: + -75.920265587 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.919569389 0.000000000000 ( 0.00) + -75.919382360 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.919870731 Eh DE= 4.263256e-14 + --- Energy gap subspaces: Ext-Act = -0.634 Act-Int = 0.368 + N(occ)= 1.97607 1.75436 1.24990 0.99536 0.02431 + ||g|| = 2.244068e-04 Max(G)= -1.449490e-04 Rot=3,1 +-------------- +CASSCF RESULTS +-------------- + +Final CASSCF energy : -75.919870731 Eh -2065.8847 eV + + +--------------------------------------------- +CAS-SCF STATES FOR BLOCK 0 MULT= 3 NROOTS= 1 +--------------------------------------------- + +ROOT 0: E= -75.9202655867 Eh + 0.98516 [ 34]: 22110 + 0.01117 [ 3]: 02112 + + +--------------------------------------------- +CAS-SCF STATES FOR BLOCK 1 MULT= 1 NROOTS= 2 +--------------------------------------------- + +ROOT 0: E= -75.9195693894 Eh + 0.98447 [ 43]: 22110 + 0.01116 [ 5]: 02112 + 0.00260 [ 36]: 21120 +ROOT 1: E= -75.9193823600 Eh 0.005 eV 41.0 cm**-1 + 0.95140 [ 38]: 21210 + 0.03027 [ 44]: 22200 + 0.01080 [ 2]: 01212 + 0.00543 [ 31]: 20220 + + +----------------------------- +SA-CASSCF TRANSITION ENERGIES +------------------------------ + +LOWEST ROOT (ROOT 0 ,MULT 3) = -75.920265587 Eh -2065.895 eV + +STATE ROOT MULT DE/a.u. DE/eV DE/cm**-1 + 1: 0 1 0.000696 0.019 152.8 + 2: 1 1 0.000883 0.024 193.8 + + +-------------- +DENSITY MATRIX +-------------- + + 0 1 2 3 4 + 0 1.976071 -0.000000 0.000000 -0.000000 -0.000000 + 1 -0.000000 1.754356 0.000000 -0.000000 -0.000000 + 2 0.000000 0.000000 1.249897 0.000000 -0.000000 + 3 -0.000000 -0.000000 0.000000 0.995364 0.000000 + 4 -0.000000 -0.000000 -0.000000 0.000000 0.024312 +Trace of the electron density: 6.000000 +Extracting Spin-Density from 2-RDM (MULT=3) ... done +Extracting Spin-Density from 2-RDM (MULT=1) ... done + +------------------- +SPIN-DENSITY MATRIX +------------------- + + 0 1 2 3 4 + 0 0.000483 -0.000033 0.000000 0.000714 -0.017156 + 1 -0.000033 0.000997 0.000000 -0.022143 -0.000149 + 2 0.000000 0.000000 0.499008 0.000000 -0.000000 + 3 0.000714 -0.022143 0.000000 0.498989 0.000373 + 4 -0.017156 -0.000149 -0.000000 0.000373 0.000523 +Trace of the spin density: 1.000000 + +----------------- +ENERGY COMPONENTS +----------------- + +One electron energy : -116.633709381 Eh -3173.7646 eV +Two electron energy : 34.573114697 Eh 940.7823 eV +Nuclear repulsion energy : 6.140723953 Eh 167.0976 eV + ---------------- + -75.919870731 + +Kinetic energy : 75.868789745 Eh 2064.4947 eV +Potential energy : -151.788660476 Eh -4130.3794 eV +Virial ratio : -2.000673281 + ---------------- + -75.919870731 + +Core energy : -64.473729911 Eh -1754.4194 eV + + +---------------------------- +LOEWDIN REDUCED ACTIVE MOs +---------------------------- + + 0 1 2 3 4 5 + -20.63156 -1.16746 -0.79984 -0.47038 -0.32525 -0.16444 + 2.00000 2.00000 1.97607 1.75436 1.24990 0.99536 + -------- -------- -------- -------- -------- -------- + 0 O s 99.5 75.8 2.7 0.0 0.0 0.6 + 0 O pz 0.0 0.0 0.0 0.0 93.9 0.0 + 0 O px 0.0 6.5 43.4 29.5 0.0 0.6 + 0 O py 0.0 2.8 19.8 63.0 0.0 3.4 + 1 H s 0.1 4.6 29.8 0.0 0.0 0.4 + 1 H pz 0.0 0.0 0.0 0.0 6.1 0.0 + 1 H px 0.3 6.5 1.7 2.2 0.0 0.0 + 2 H s 0.0 0.3 0.1 0.6 0.0 94.3 + + 6 7 8 9 10 11 + 0.68710 0.05360 0.08939 0.19296 0.19328 0.25232 + 0.02431 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 O s 7.2 0.4 0.1 0.0 0.2 16.6 + 0 O pz 0.0 0.0 0.0 89.3 0.0 0.0 + 0 O px 27.0 0.2 0.1 0.0 64.5 13.7 + 0 O py 12.9 1.1 0.1 0.0 22.9 47.5 + 0 O dxy 5.1 0.2 0.0 0.0 0.2 1.8 + 1 H s 34.8 94.8 1.6 0.0 0.4 2.9 + 1 H px 6.9 0.7 0.1 0.0 1.3 2.0 + 2 H s 0.0 2.0 95.6 0.0 0.1 1.5 + 2 H pz 0.0 0.0 0.0 7.2 0.0 0.0 + 2 H px 0.0 0.1 0.3 0.0 6.5 3.1 + + +------------------------------------------------------------- + Forming the transition density ... done in 0.0 sec +------------------------------------------------------------- +Memory for address arrays ... done +Make address arrays ... done +Memory for buffers ... done +Setting up spin-function prototypes ... (MAXOPEN=4) 2 4 6 done +Trivial cases - DOMO's ... done ( 0.0 MB) +Number of open shells ... 2 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Number of open shells ... 4 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Coupling container construction done +Memory for address arrays ... done +Make address arrays ... done +Memory for buffers ... done +Setting up spin-function prototypes ... (MAXOPEN=4) 0 2 4 6 done +Trivial cases - DOMO's ... done ( 0.0 MB) +Number of open shells ... 0 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Number of open shells ... 2 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Number of open shells ... 4 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Coupling container construction done + +-------------- +CASSCF TIMINGS +-------------- + +Total time ... 7.8 sec +Sum of individual times ... 7.3 sec ( 94.6%) + +Calculation of AO operators + F(Core) operator ... 0.0 sec ( 0.3%) + G(Act) operator ... 0.0 sec ( 0.5%) +Calculation of MO transformed quantities + J(MO) operators ... 0.9 sec ( 11.9%) + AO->MO one electron integrals ... 0.0 sec ( 0.0%) +Configuration interaction steps + CI-setup phase ... 0.2 sec ( 2.5%) + CI-solution phase ... 6.1 sec ( 78.8%) + Generation of densities ... 0.0 sec ( 0.1%) +Orbital improvement steps + Orbital gradient ... 0.0 sec ( 0.0%) + O(1) converger ... 0.0 sec ( 0.2%) +CPCM steps + Total CPCM time ... 0.0 sec ( 0.0%) +Properties ... 0.0 sec ( 0.2%) + SOC integral calculation ... 0.0 sec ( 0.0%) + SSC RMEs (incl. integrals) ... 0.0 sec ( 0.0%) + SOC RMEs ... 0.0 sec ( 0.0%) + +Maximum memory used throughout the entire CASSCF-calculation: 30.8 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +------------------------------------------------------------------------------ + ORCA PROPERTY INTEGRAL CALCULATIONS +------------------------------------------------------------------------------ + +GBWName ... ho-h_cas_aDZ_scanSA.gbw +Number of atoms ... 3 +Number of basis functions ... 47 +Max core memory ... 2000 MB + +Dipole integrals ... YES +Quadrupole integrals ... NO +Linear momentum integrals ... NO +Angular momentum integrals ... YES +Higher moments length integrals ... NO +Higher moments velocity integrals ... NO +Kinetic energy integrals ... NO +GIAO right hand sides ... NO +GIAO dipole derivative integrals ... NO +SOC integrals ... NO +EPR diamagnetic integrals (GIAO) ... NO +EPR gauge integrals ... NO +Field gradient integrals ... NO ( 0 nuclei) +Spin-dipole/Fermi contact integrals ... NO ( 0 nuclei) +Contact density integrals ... NO ( 0 nuclei) +Nucleus-orbit integrals ... NO ( 0 nuclei) +Geometric perturbations ... NO ( 3 nuclei) + +Choice of electric origin ... Center of mass +Position of electric origin ... ( 0.2223, -1.8911, -0.0080) +Choice of magnetic origin ... GIAO +Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) + +Calculating integrals ... Electric Dipole (Length) done ( 0.0 sec) +Calculating integrals ... Angular Momentum (ElOri) done ( 0.0 sec) + +Property integrals calculated in 0.0 sec + +Maximum memory used throughout the entire PROPINT-calculation: 3.7 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + ORCA-CASSCF +------------------------------------------------------------------------------- + +Setting up the integral package ... done + + +========================================== +CASSCF UV, CD spectra and dipole moments +========================================== +Calculating Transition_Moments ... + +-------------- +CASSCF TIMINGS +-------------- + +Total time ... 0.1 sec +Sum of individual times ... 0.1 sec ( 93.8%) + +Calculation of AO operators +Calculation of MO transformed quantities +Configuration interaction steps + CI-setup phase ... 0.1 sec ( 93.8%) +Orbital improvement steps +Properties ... 0.0 sec ( 0.0%) + SOC integral calculation ... 0.0 sec ( 0.0%) + SSC RMEs (incl. integrals) ... 0.0 sec ( 0.0%) + SOC RMEs ... 0.0 sec ( 0.0%) + +Maximum memory used throughout the entire CASSCF-calculation: 26.3 MB + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -75.919870730695 +------------------------- -------------------- + + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) +Two-electron gradient (SHARK) ... done ( 0.0 sec) + +WARNING: THERE ARE 3 CONSTRAINED CARTESIAN COORDINATES + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 O : -0.000544185 0.002760173 -0.000000000 + 2 H : -0.000245993 -0.000373156 0.000000000 + 3 H : 0.000790179 -0.002387018 0.000000000 + +Difference to translation invariance: + : -0.0000000000 0.0000000000 0.0000000000 + +Difference to rotation invariance: + : 0.0000000001 -0.0000000003 0.0000540747 + +Norm of the Cartesian gradient ... 0.0037995643 +RMS gradient ... 0.0012665214 +MAX gradient ... 0.0027601734 + +------- +TIMINGS +------- + +Total SCF gradient time .... 0.024 sec + +Densities .... 0.001 sec ( 4.5%) +One electron gradient .... 0.004 sec ( 17.3%) +Two electron gradient .... 0.018 sec ( 73.8%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 11.5 MB +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (2022 redundants) done +Validating the new internal coordinates .... (2022 redundants) done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 3 +Number of internal coordinates .... 3 +Current Energy .... -75.919870731 Eh +Current gradient norm .... 0.003799564 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.300 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.931089186 +Lowest eigenvalues of augmented Hessian: + -0.000328042 0.002137084 0.494380264 +Length of the computed step .... 0.391790205 +Warning: the length of the step is outside the trust region - taking restricted step instead +The input lambda is .... 0.000809 + iter: 5 x= -0.000980 g= 68.590592 f(x)= 0.003772 +The output lambda is .... -0.000982 (8 iterations) +The final length of the internal step .... 0.300000000 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.1732050808 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.1130384719 RMS(Int)= 0.1732844897 + Iter 5: RMS(Cart)= 0.0000313687 RMS(Int)= 0.0000457372 +Imposing constraints: + Iter 0: RMS(Cart)= 0.0000000020 RMS(Int)= 0.0000000000 +CONVERGED +done +Storing new coordinates .... done +The predicted energy change is .... -0.000169780 +Previously predicted energy change .... -0.000002395 +Actually observed energy change .... -0.000004921 +Ratio of predicted to observed change .... 2.054484853 +New trust radius .... 0.200000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0000049208 0.0000050000 YES + RMS gradient 0.0004834214 0.0001000000 NO + MAX gradient 0.0008372667 0.0003000000 NO + RMS step 0.1732050808 0.0020000000 NO + MAX step 0.2999986190 0.0040000000 NO + ........................................................ + Max(Bonds) 0.0005 Max(Angles) 17.19 + Max(Dihed) 0.00 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(H 1,O 0) 0.9782 0.000009 -0.0005 0.9777 + 2. B(H 2,O 0) 2.5533 -0.002507 -0.0000 2.5533 C + 3. A(H 1,O 0,H 2) 147.23 0.000837 -17.19 130.04 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 5.405 %) +Internal coordinates : 0.000 s ( 0.397 %) +B/P matrices and projection : 0.000 s ( 2.718 %) +Hessian update/contruction : 0.002 s (53.679 %) +Making the step : 0.000 s ( 2.168 %) +Converting the step to Cartesian: 0.000 s ( 0.916 %) +Storing new data : 0.001 s (15.908 %) +Checking convergence : 0.000 s ( 0.244 %) +Final printing : 0.001 s (18.473 %) +Total time : 0.003 s + +Time for energy+gradient : 16.108 s +Time for complete geometry iter : 17.517 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 3 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + O 0.042867 -1.188666 -0.004254 + H 0.955435 -1.539532 -0.004254 + H -0.788871 1.225402 -0.004254 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 O 8.0000 0 15.999 0.081008 -2.246252 -0.008039 + 1 H 1.0000 0 1.008 1.805511 -2.909294 -0.008039 + 2 H 1.0000 0 1.008 -1.490749 2.315675 -0.008039 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + H 1 0 0 0.977694999524 0.00000000 0.00000000 + H 1 2 0 2.553333334092 130.04167545 0.00000000 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + H 1 0 0 1.847575791604 0.00000000 0.00000000 + H 1 2 0 4.825100730046 130.04167545 0.00000000 + + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021, v3 2022-2024 +------------------------------------------------------------------------------ + + +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 3 +Number of basis functions ... 47 +Number of shells ... 25 +Maximum angular momentum ... 2 +Integral batch strategy ... SHARK/LIBINT Hybrid +RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) +Printlevel ... 1 +Contraction scheme used ... PARTIAL GENERAL contraction +Prescreening option ... SCHWARTZ + Thresh ... 2.500e-11 + Tcut ... 2.500e-12 + Tpresel ... 2.500e-12 +Coulomb Range Separation ... NOT USED +Exchange Range Separation ... NOT USED +Multipole approximations ... NOT USED +Finite Nucleus Model ... NOT USED +CABS basis ... NOT available +Auxiliary Coulomb fitting basis ... NOT available +Auxiliary J/K fitting basis ... NOT available +Auxiliary Correlation fitting basis ... NOT available +Auxiliary 'external' fitting basis ... NOT available + +Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 25 +Save PGC pre-screening integrals ... done ( 0.0 sec) Dimension = 25 +Calculate PGC overlap integrals ... done ( 0.0 sec) Dimension = 19 +Calculating pre-screening integrals (ORCA) ... done ( 0.1 sec) Dimension = 19 +Check shell pair data ... done ( 0.0 sec) +Shell pair information +Shell pair cut-off parameter TPreSel ... 2.5e-12 +Total number of shell pairs ... 325 +Shell pairs after pre-screening ... 325 +Total number of primitive shell pairs ... 505 +Primitive shell pairs kept ... 478 + la=0 lb=0: 136 shell pairs + la=1 lb=0: 112 shell pairs + la=1 lb=1: 28 shell pairs + la=2 lb=0: 32 shell pairs + la=2 lb=1: 14 shell pairs + la=2 lb=2: 3 shell pairs + +Calculating one electron integrals ... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 6.149863785327 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 3.101e-03 +Time for diagonalization ... 0.000 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.001 sec +Total time needed ... 0.005 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit +Diffuse basis detected: some atoms will have their outermost + angular grid increased by 1. + +Total number of grid points ... 13613 +Total number of batches ... 215 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4538 + +--------------------- +SHARK GRID GENERATION +--------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit +Diffuse basis detected: some atoms will have their outermost + angular grid increased by 1. +Steep s-basis detected: some atoms will have their radial + grid points doubled. + +Total number of grid points ... 20176 +Total number of batches ... 317 +Average number of points per batch ... 63 +Average number of grid points per atom ... 6725 +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 0.3 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 11.4 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +Occupation numbers will be reassigned to an Aufbau configuration + **** ENERGY FILE WAS UPDATED (ho-h_cas_aDZ_scanSA.en.tmp) **** +Finished Guess after 0.3 sec +Maximum memory used throughout the entire GUESS-calculation: 3.6 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + ORCA-CASSCF +------------------------------------------------------------------------------- + +Setting up the integral package ... Building the CAS space ... done (35 configurations for Mult=3) +Building the CAS space ... done (45 configurations for Mult=1) + +SYSTEM-SPECIFIC SETTINGS: +Number of active electrons ... 6 +Number of active orbitals ... 5 +Total number of electrons ... 10 +Total number of orbitals ... 41 + +Determined orbital ranges: + Internal 0 - 1 ( 2 orbitals) + Active 2 - 6 ( 5 orbitals) + External 7 - 40 ( 34 orbitals) +Number of rotation parameters ... 248 + +CI-STEP: +CI strategy ... General CI +Number of multiplicity blocks ... 2 +BLOCK 0 WEIGHT= 0.5000 + Multiplicity ... 3 + #(Configurations) ... 35 + #(CSFs) ... 45 + #(Roots) ... 1 + ROOT=0 WEIGHT= 0.500000 + +BLOCK 1 WEIGHT= 0.5000 + Multiplicity ... 1 + #(Configurations) ... 45 + #(CSFs) ... 50 + #(Roots) ... 2 + ROOT=0 WEIGHT= 0.250000 + ROOT=1 WEIGHT= 0.250000 + + PrintLevel ... 1 + N(GuessMat) ... 2048 + MaxDim(CI) ... 10 + MaxIter(CI) ... 64 + Energy Tolerance CI ... 2.50e-09 + Residual Tolerance CI ... 2.50e-09 + Shift(CI) ... 1.00e-04 + +INTEGRAL-TRANSFORMATION-STEP: + Algorithm ... EXACT + +ORBITAL-IMPROVEMENT-STEP: + Algorithm ... SuperCI(PT) + Default Parametrization ... CAYLEY + Act-Act rotations ... depends on algorithm used + + Note: SuperCI(PT) will ignore FreezeIE, FreezeAct and FreezeGrad. In general Default settings are encouraged. + In conjunction with ShiftUp, ShiftDn or GradScaling the performance of SuperCI(PT) is less optimal. + + MaxRot ... 2.00e-01 + Max. no of vectors (DIIS) ... 15 + DThresh (cut-off) metric ... 1.00e-06 + Switch step at gradient ... 3.00e-02 + Switch step at iteration ... 50 + Switch step to ... SuperCI(PT) + +SCF-SETTINGS: + Incremental ... on + RIJCOSX approximation ... off + RI-JK approximation ... off + AO integral handling ... DIRECT + Integral Neglect Thresh ... 2.50e-11 + Primitive cutoff TCut ... 2.50e-12 + Energy convergence tolerance ... 2.50e-08 + Orbital gradient convergence ... 2.50e-04 + Max. number of iterations ... 75 + + +FINAL ORBITALS: + Active Orbitals ... natural + Internal Orbitals ... canonical + External Orbitals ... canonical + +------------------ +CAS-SCF ITERATIONS +------------------ + + +MACRO-ITERATION 1: + --- Inactive Energy E0 = -64.46763206 Eh +CI-ITERATION 0: + -75.915177533 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.915262404 0.000000000000 ( 0.00) + -75.914392239 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + + <<<<<<<<<<<<<<<<<>>>>>>>>>>>>>>>>> + +BLOCK 0 MULT= 3 NROOTS= 1 +ROOT 0: E= -75.9151775331 Eh + 0.97852 [ 34]: 22110 + 0.01102 [ 3]: 02112 + 0.00696 [ 28]: 21111 + +BLOCK 1 MULT= 1 NROOTS= 2 +ROOT 0: E= -75.9152624039 Eh + 0.92904 [ 38]: 21210 + 0.04001 [ 44]: 22200 + 0.01073 [ 2]: 01212 + 0.00935 [ 25]: 12210 + 0.00475 [ 31]: 20220 + 0.00309 [ 30]: 20211 +ROOT 1: E= -75.9143922392 Eh 0.024 eV 191.0 cm**-1 + 0.97780 [ 43]: 22110 + 0.01102 [ 5]: 02112 + 0.00697 [ 35]: 21111 + + <<<<<<<<<<<<<<<<<>>>>>>>>>>>>>>>>> + + E(CAS)= -75.915002427 Eh DE= 0.000000e+00 + --- Energy gap subspaces: Ext-Act = -0.620 Act-Int = 0.373 + N(occ)= 1.97360 1.75353 1.24990 0.99240 0.03057 + ||g|| = 2.764579e-01 Max(G)= 1.130803e-01 Rot=33,2 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.039794144 Max(X)(3,1) = -0.021699569 + --- SFit(Active Orbitals) + +MACRO-ITERATION 2: + --- Inactive Energy E0 = -64.47037353 Eh +CI-ITERATION 0: + -75.919753064 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.919995569 0.000000000000 ( 0.00) + -75.918962781 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.919616120 Eh DE= -4.613692e-03 + --- Energy gap subspaces: Ext-Act = -0.618 Act-Int = 0.377 + N(occ)= 1.97288 1.75541 1.24989 0.99201 0.02981 + ||g|| = 5.392022e-02 Max(G)= -2.521118e-02 Rot=27,2 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.023450165 Max(X)(3,1) = -0.014745555 + --- SFit(Active Orbitals) + +MACRO-ITERATION 3: + --- Inactive Energy E0 = -64.46719665 Eh +CI-ITERATION 0: + -75.920115165 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.920723905 0.000000000000 ( 0.00) + -75.919313606 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.920066960 Eh DE= -4.508405e-04 + --- Energy gap subspaces: Ext-Act = -0.618 Act-Int = 0.377 + N(occ)= 1.97212 1.75668 1.24989 0.99171 0.02959 + ||g|| = 1.383940e-02 Max(G)= -5.969599e-03 Rot=3,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.012909307 Max(X)(3,1) = -0.009188538 + --- SFit(Active Orbitals) + +MACRO-ITERATION 4: + --- Inactive Energy E0 = -64.46367707 Eh +CI-ITERATION 0: + -75.920172888 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.920999141 0.000000000000 ( 0.00) + -75.919361535 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.920176613 Eh DE= -1.096530e-04 + --- Energy gap subspaces: Ext-Act = -0.620 Act-Int = 0.377 + N(occ)= 1.97123 1.75795 1.24989 0.99143 0.02950 + ||g|| = 6.486142e-03 Max(G)= 2.705542e-03 Rot=27,2 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.004696584 Max(X)(3,1) = -0.003569186 + --- SFit(Active Orbitals) + +MACRO-ITERATION 5: + --- Inactive Energy E0 = -64.46042651 Eh +CI-ITERATION 0: + -75.920177832 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.921053305 0.000000000000 ( 0.00) + -75.919365153 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.920193531 Eh DE= -1.691743e-05 + --- Energy gap subspaces: Ext-Act = -0.620 Act-Int = 0.376 + N(occ)= 1.97083 1.75840 1.24989 0.99134 0.02954 + ||g|| = 2.239518e-03 Max(G)= -8.020912e-04 Rot=3,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.001737147 Max(X)(3,1) = -0.001291562 + --- SFit(Active Orbitals) + +MACRO-ITERATION 6: + --- Inactive Energy E0 = -64.45900856 Eh +CI-ITERATION 0: + -75.920176621 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.921067012 0.000000000000 ( 0.00) + -75.919364080 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.920196084 Eh DE= -2.552937e-06 + --- Energy gap subspaces: Ext-Act = -0.621 Act-Int = 0.375 + N(occ)= 1.97065 1.75861 1.24989 0.99130 0.02956 + ||g|| = 6.528386e-04 Max(G)= -2.500075e-04 Rot=10,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.000417113 Max(X)(3,1) = -0.000283035 + --- SFit(Active Orbitals) + +MACRO-ITERATION 7: + --- Inactive Energy E0 = -64.45846230 Eh +CI-ITERATION 0: + -75.920176013 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.921069302 0.000000000000 ( 0.00) + -75.919363625 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.920196238 Eh DE= -1.547678e-07 + --- Energy gap subspaces: Ext-Act = -0.621 Act-Int = 0.375 + N(occ)= 1.97060 1.75866 1.24989 0.99128 0.02956 + ||g|| = 1.385062e-04 Max(G)= -5.360246e-05 Rot=10,1 + ---- THE CAS-SCF GRADIENT HAS CONVERGED ---- + --- FINALIZING ORBITALS --- + ---- DOING ONE FINAL ITERATION FOR PRINTING ---- + --- Canonicalize Internal Space + --- Canonicalize External Space + +MACRO-ITERATION 8: + --- Inactive Energy E0 = -64.45846230 Eh + --- All densities will be recomputed +CI-ITERATION 0: + -75.920176013 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.921069301 0.000000000000 ( 0.00) + -75.919363625 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.920196238 Eh DE= 9.464429e-11 + --- Energy gap subspaces: Ext-Act = -0.633 Act-Int = 0.367 + N(occ)= 1.97609 1.75901 1.24989 0.99073 0.02428 + ||g|| = 1.385062e-04 Max(G)= -5.503358e-05 Rot=9,1 +-------------- +CASSCF RESULTS +-------------- + +Final CASSCF energy : -75.920196238 Eh -2065.8936 eV + + +--------------------------------------------- +CAS-SCF STATES FOR BLOCK 0 MULT= 3 NROOTS= 1 +--------------------------------------------- + +ROOT 0: E= -75.9201760131 Eh + 0.98330 [ 34]: 22110 + 0.01112 [ 3]: 02112 + 0.00378 [ 29]: 21120 + + +--------------------------------------------- +CAS-SCF STATES FOR BLOCK 1 MULT= 1 NROOTS= 2 +--------------------------------------------- + +ROOT 0: E= -75.9210693015 Eh + 0.91669 [ 38]: 21210 + 0.05999 [ 44]: 22200 + 0.01041 [ 31]: 20220 + 0.01038 [ 2]: 01212 +ROOT 1: E= -75.9193636252 Eh 0.046 eV 374.4 cm**-1 + 0.98197 [ 43]: 22110 + 0.01111 [ 5]: 02112 + 0.00513 [ 36]: 21120 + + +----------------------------- +SA-CASSCF TRANSITION ENERGIES +------------------------------ + +LOWEST ROOT (ROOT 0 ,MULT 1) = -75.921069301 Eh -2065.917 eV + +STATE ROOT MULT DE/a.u. DE/eV DE/cm**-1 + 1: 0 3 0.000893 0.024 196.1 + 2: 1 1 0.001706 0.046 374.4 + + +-------------- +DENSITY MATRIX +-------------- + + 0 1 2 3 4 + 0 1.976094 -0.000000 0.000000 0.000000 0.000000 + 1 -0.000000 1.759006 0.000000 0.000000 -0.000000 + 2 0.000000 0.000000 1.249891 -0.000000 -0.000000 + 3 0.000000 0.000000 -0.000000 0.990732 -0.000000 + 4 0.000000 -0.000000 -0.000000 -0.000000 0.024278 +Trace of the electron density: 6.000000 +Extracting Spin-Density from 2-RDM (MULT=3) ... done +Extracting Spin-Density from 2-RDM (MULT=1) ... done + +------------------- +SPIN-DENSITY MATRIX +------------------- + + 0 1 2 3 4 + 0 0.000472 -0.000037 0.000000 -0.000591 0.017286 + 1 -0.000037 0.001950 0.000000 0.030912 0.000172 + 2 0.000000 0.000000 0.499011 -0.000000 0.000000 + 3 -0.000591 0.030912 -0.000000 0.498040 0.000198 + 4 0.017286 0.000172 0.000000 0.000198 0.000527 +Trace of the spin density: 1.000000 + +----------------- +ENERGY COMPONENTS +----------------- + +One electron energy : -116.650987019 Eh -3174.2347 eV +Two electron energy : 34.580926996 Eh 940.9949 eV +Nuclear repulsion energy : 6.149863785 Eh 167.3463 eV + ---------------- + -75.920196238 + +Kinetic energy : 75.866364292 Eh 2064.4287 eV +Potential energy : -151.786560531 Eh -4130.3223 eV +Virial ratio : -2.000709563 + ---------------- + -75.920196238 + +Core energy : -64.458462298 Eh -1754.0039 eV + + +---------------------------- +LOEWDIN REDUCED ACTIVE MOs +---------------------------- + + 0 1 2 3 4 5 + -20.63163 -1.16718 -0.80000 -0.47178 -0.32524 -0.16465 + 2.00000 2.00000 1.97609 1.75901 1.24989 0.99073 + -------- -------- -------- -------- -------- -------- + 0 O s 99.5 75.8 2.7 0.0 0.0 0.6 + 0 O pz 0.0 0.0 0.0 0.0 93.8 0.0 + 0 O px 0.0 8.3 55.9 11.3 0.0 0.4 + 0 O py 0.0 1.0 7.5 80.5 0.0 4.0 + 1 H s 0.1 4.6 29.8 0.0 0.0 0.5 + 1 H pz 0.0 0.0 0.0 0.0 6.1 0.0 + 1 H px 0.4 8.4 2.2 0.9 0.0 0.0 + 1 H py 0.1 1.2 0.3 5.6 0.0 0.1 + 2 H s 0.0 0.3 0.0 1.2 0.0 93.8 + + 6 7 8 9 10 11 + 0.68764 0.05460 0.08925 0.19149 0.19299 0.24440 + 0.02428 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 O s 7.1 0.4 0.1 0.6 0.0 8.7 + 0 O pz 0.0 0.0 0.0 0.0 89.4 0.0 + 0 O px 34.9 0.2 0.4 63.7 0.0 15.7 + 0 O py 5.0 1.4 0.1 22.4 0.0 54.3 + 1 H s 34.7 94.0 1.8 0.9 0.0 2.3 + 1 H px 9.0 0.9 0.1 0.8 0.0 1.8 + 1 H py 1.3 0.1 0.1 1.7 0.0 5.1 + 2 H s 0.0 2.4 95.0 0.2 0.0 2.0 + 2 H pz 0.0 0.0 0.0 0.0 7.1 0.0 + 2 H px 0.0 0.1 0.3 6.9 0.0 2.6 + + +------------------------------------------------------------- + Forming the transition density ... done in 0.0 sec +------------------------------------------------------------- +Memory for address arrays ... done +Make address arrays ... done +Memory for buffers ... done +Setting up spin-function prototypes ... (MAXOPEN=4) 2 4 6 done +Trivial cases - DOMO's ... done ( 0.0 MB) +Number of open shells ... 2 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Number of open shells ... 4 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Coupling container construction done +Memory for address arrays ... done +Make address arrays ... done +Memory for buffers ... done +Setting up spin-function prototypes ... (MAXOPEN=4) 0 2 4 6 done +Trivial cases - DOMO's ... done ( 0.0 MB) +Number of open shells ... 0 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Number of open shells ... 2 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Number of open shells ... 4 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Coupling container construction done + +-------------- +CASSCF TIMINGS +-------------- + +Total time ... 5.3 sec +Sum of individual times ... 4.9 sec ( 91.7%) + +Calculation of AO operators + F(Core) operator ... 0.1 sec ( 1.3%) + G(Act) operator ... 0.1 sec ( 1.0%) +Calculation of MO transformed quantities + J(MO) operators ... 2.0 sec ( 38.3%) + AO->MO one electron integrals ... 0.0 sec ( 0.0%) +Configuration interaction steps + CI-setup phase ... 0.2 sec ( 4.3%) + CI-solution phase ... 2.4 sec ( 44.8%) + Generation of densities ... 0.0 sec ( 0.3%) +Orbital improvement steps + Orbital gradient ... 0.0 sec ( 0.1%) + O(1) converger ... 0.1 sec ( 1.4%) +CPCM steps + Total CPCM time ... 0.0 sec ( 0.1%) +Properties ... 0.0 sec ( 0.1%) + SOC integral calculation ... 0.0 sec ( 0.0%) + SSC RMEs (incl. integrals) ... 0.0 sec ( 0.0%) + SOC RMEs ... 0.0 sec ( 0.0%) + +Maximum memory used throughout the entire CASSCF-calculation: 30.8 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +------------------------------------------------------------------------------ + ORCA PROPERTY INTEGRAL CALCULATIONS +------------------------------------------------------------------------------ + +GBWName ... ho-h_cas_aDZ_scanSA.gbw +Number of atoms ... 3 +Number of basis functions ... 47 +Max core memory ... 2000 MB + +Dipole integrals ... YES +Quadrupole integrals ... NO +Linear momentum integrals ... NO +Angular momentum integrals ... YES +Higher moments length integrals ... NO +Higher moments velocity integrals ... NO +Kinetic energy integrals ... NO +GIAO right hand sides ... NO +GIAO dipole derivative integrals ... NO +SOC integrals ... NO +EPR diamagnetic integrals (GIAO) ... NO +EPR gauge integrals ... NO +Field gradient integrals ... NO ( 0 nuclei) +Spin-dipole/Fermi contact integrals ... NO ( 0 nuclei) +Contact density integrals ... NO ( 0 nuclei) +Nucleus-orbit integrals ... NO ( 0 nuclei) +Geometric perturbations ... NO ( 3 nuclei) + +Choice of electric origin ... Center of mass +Position of electric origin ... ( 0.0896, -2.0281, -0.0080) +Choice of magnetic origin ... GIAO +Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) + +Calculating integrals ... Electric Dipole (Length) done ( 0.0 sec) +Calculating integrals ... Angular Momentum (ElOri) done ( 0.0 sec) + +Property integrals calculated in 0.0 sec + +Maximum memory used throughout the entire PROPINT-calculation: 3.7 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + ORCA-CASSCF +------------------------------------------------------------------------------- + +Setting up the integral package ... done + + +========================================== +CASSCF UV, CD spectra and dipole moments +========================================== + +---------------------------------------------------------------------------------------------------- + ABSORPTION SPECTRUM VIA TRANSITION ELECTRIC DIPOLE MOMENTS +---------------------------------------------------------------------------------------------------- + Transition Energy Energy Wavelength fosc(D2) D2 DX DY DZ + (eV) (cm-1) (nm) (au**2) (au) (au) (au) +---------------------------------------------------------------------------------------------------- + 0-1A -> 1-1A 0.046414 374.4 26712.8 0.000000000 0.00000 0.00000 -0.00000 -0.00062 + +------------------------------------------------------------------------------------------ + CD SPECTRUM VIA TRANSITION ELECTRIC DIPOLE MOMENTS +------------------------------------------------------------------------------------------ + Transition Energy Energy Wavelength R MX MY MZ + (eV) (cm-1) (nm) (1e40*cgs) (au) (au) (au) +------------------------------------------------------------------------------------------ + 0-1A -> 1-1A 0.046414 374.4 26712.8 -0.00000 0.46415 -0.17276 -0.00000 +Calculating Transition_Moments ... + +-------------- +CASSCF TIMINGS +-------------- + +Total time ... 0.1 sec +Sum of individual times ... 0.1 sec ( 68.4%) + +Calculation of AO operators +Calculation of MO transformed quantities +Configuration interaction steps + CI-setup phase ... 0.1 sec ( 68.4%) +Orbital improvement steps +Properties ... 0.0 sec ( 0.0%) + SOC integral calculation ... 0.0 sec ( 0.0%) + SSC RMEs (incl. integrals) ... 0.0 sec ( 0.0%) + SOC RMEs ... 0.0 sec ( 0.0%) + +Maximum memory used throughout the entire CASSCF-calculation: 28.0 MB + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -75.920196238209 +------------------------- -------------------- + + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) +Two-electron gradient (SHARK) ... done ( 0.0 sec) + +WARNING: THERE ARE 3 CONSTRAINED CARTESIAN COORDINATES + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 O : 0.000296778 0.002300182 -0.000000000 + 2 H : -0.000664009 -0.000455505 0.000000000 + 3 H : 0.000367231 -0.001844677 0.000000000 + +Difference to translation invariance: + : -0.0000000000 0.0000000000 0.0000000000 + +Difference to rotation invariance: + : 0.0000000000 -0.0000000002 -0.0000016831 + +Norm of the Cartesian gradient ... 0.0030927337 +RMS gradient ... 0.0010309112 +MAX gradient ... 0.0023001822 + +------- +TIMINGS +------- + +Total SCF gradient time .... 0.032 sec + +Densities .... 0.001 sec ( 3.0%) +One electron gradient .... 0.005 sec ( 14.3%) +Two electron gradient .... 0.017 sec ( 53.2%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 11.5 MB +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (2022 redundants) done +Validating the new internal coordinates .... (2022 redundants) done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 3 +Number of internal coordinates .... 3 +Current Energy .... -75.920196238 Eh +Current gradient norm .... 0.003092734 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.200 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.892854652 +Lowest eigenvalues of augmented Hessian: + -0.000617841 0.002426456 0.494380692 +Length of the computed step .... 0.504387748 +Warning: the length of the step is outside the trust region - taking restricted step instead +The input lambda is .... 0.000809 + iter: 5 x= -0.003577 g= 37.784785 f(x)= 0.041172 + iter: 10 x= -0.004311 g= 13.070539 f(x)= 0.000000 +The output lambda is .... -0.004311 (10 iterations) +The final length of the internal step .... 0.200000000 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.1154700538 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0806608241 RMS(Int)= 0.1155143742 + Iter 5: RMS(Cart)= 0.0000032600 RMS(Int)= 0.0000050499 +Imposing constraints: + Iter 0: RMS(Cart)= 0.0000000008 RMS(Int)= 0.0000000000 +CONVERGED +done +Storing new coordinates .... done +The predicted energy change is .... -0.000208849 +Previously predicted energy change .... -0.000169780 +Actually observed energy change .... -0.000325508 +Ratio of predicted to observed change .... 1.917234615 +New trust radius .... 0.133333333 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0003255075 0.0000050000 NO + RMS gradient 0.0007549576 0.0001000000 NO + MAX gradient 0.0012254596 0.0003000000 NO + RMS step 0.1154700538 0.0020000000 NO + MAX step 0.1999997384 0.0040000000 NO + ........................................................ + Max(Bonds) 0.0002 Max(Angles) 11.46 + Max(Dihed) 0.00 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(H 1,O 0) 0.9777 -0.000456 0.0002 0.9779 + 2. B(H 2,O 0) 2.5533 -0.001864 -0.0000 2.5533 C + 3. A(H 1,O 0,H 2) 130.04 0.001225 -11.46 118.58 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 8.040 %) +Internal coordinates : 0.000 s ( 0.448 %) +B/P matrices and projection : 0.000 s ( 2.691 %) +Hessian update/contruction : 0.002 s (49.520 %) +Making the step : 0.000 s ( 1.345 %) +Converting the step to Cartesian: 0.000 s ( 1.441 %) +Storing new data : 0.001 s (17.040 %) +Checking convergence : 0.000 s ( 0.224 %) +Final printing : 0.001 s (19.186 %) +Total time : 0.003 s + +Time for energy+gradient : 13.817 s +Time for complete geometry iter : 15.232 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 4 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + O -0.002326 -1.249250 -0.004254 + H 0.955190 -1.447709 -0.004254 + H -0.743432 1.194164 -0.004254 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 O 8.0000 0 15.999 -0.004395 -2.360741 -0.008039 + 1 H 1.0000 0 1.008 1.805047 -2.735774 -0.008039 + 2 H 1.0000 0 1.008 -1.404884 2.256642 -0.008039 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + H 1 0 0 0.977866147742 0.00000000 0.00000000 + H 1 2 0 2.553333334060 118.58253515 0.00000000 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + H 1 0 0 1.847899214866 0.00000000 0.00000000 + H 1 2 0 4.825100729986 118.58253515 0.00000000 + + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021, v3 2022-2024 +------------------------------------------------------------------------------ + + +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 3 +Number of basis functions ... 47 +Number of shells ... 25 +Maximum angular momentum ... 2 +Integral batch strategy ... SHARK/LIBINT Hybrid +RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) +Printlevel ... 1 +Contraction scheme used ... PARTIAL GENERAL contraction +Prescreening option ... SCHWARTZ + Thresh ... 2.500e-11 + Tcut ... 2.500e-12 + Tpresel ... 2.500e-12 +Coulomb Range Separation ... NOT USED +Exchange Range Separation ... NOT USED +Multipole approximations ... NOT USED +Finite Nucleus Model ... NOT USED +CABS basis ... NOT available +Auxiliary Coulomb fitting basis ... NOT available +Auxiliary J/K fitting basis ... NOT available +Auxiliary Correlation fitting basis ... NOT available +Auxiliary 'external' fitting basis ... NOT available + +Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 25 +Save PGC pre-screening integrals ... done ( 0.0 sec) Dimension = 25 +Calculate PGC overlap integrals ... done ( 0.0 sec) Dimension = 19 +Calculating pre-screening integrals (ORCA) ... done ( 0.1 sec) Dimension = 19 +Check shell pair data ... done ( 0.0 sec) +Shell pair information +Shell pair cut-off parameter TPreSel ... 2.5e-12 +Total number of shell pairs ... 325 +Shell pairs after pre-screening ... 325 +Total number of primitive shell pairs ... 505 +Primitive shell pairs kept ... 478 + la=0 lb=0: 136 shell pairs + la=1 lb=0: 112 shell pairs + la=1 lb=1: 28 shell pairs + la=2 lb=0: 32 shell pairs + la=2 lb=1: 14 shell pairs + la=2 lb=2: 3 shell pairs + +Calculating one electron integrals ... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 6.155720174421 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 3.100e-03 +Time for diagonalization ... 0.001 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.001 sec +Total time needed ... 0.005 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit +Diffuse basis detected: some atoms will have their outermost + angular grid increased by 1. + +Total number of grid points ... 13611 +Total number of batches ... 215 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4537 + +--------------------- +SHARK GRID GENERATION +--------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit +Diffuse basis detected: some atoms will have their outermost + angular grid increased by 1. +Steep s-basis detected: some atoms will have their radial + grid points doubled. + +Total number of grid points ... 20170 +Total number of batches ... 317 +Average number of points per batch ... 63 +Average number of grid points per atom ... 6723 +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 0.3 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 11.4 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +Occupation numbers will be reassigned to an Aufbau configuration + **** ENERGY FILE WAS UPDATED (ho-h_cas_aDZ_scanSA.en.tmp) **** +Finished Guess after 0.3 sec +Maximum memory used throughout the entire GUESS-calculation: 3.6 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + ORCA-CASSCF +------------------------------------------------------------------------------- + +Setting up the integral package ... Building the CAS space ... done (35 configurations for Mult=3) +Building the CAS space ... done (45 configurations for Mult=1) + +SYSTEM-SPECIFIC SETTINGS: +Number of active electrons ... 6 +Number of active orbitals ... 5 +Total number of electrons ... 10 +Total number of orbitals ... 41 + +Determined orbital ranges: + Internal 0 - 1 ( 2 orbitals) + Active 2 - 6 ( 5 orbitals) + External 7 - 40 ( 34 orbitals) +Number of rotation parameters ... 248 + +CI-STEP: +CI strategy ... General CI +Number of multiplicity blocks ... 2 +BLOCK 0 WEIGHT= 0.5000 + Multiplicity ... 3 + #(Configurations) ... 35 + #(CSFs) ... 45 + #(Roots) ... 1 + ROOT=0 WEIGHT= 0.500000 + +BLOCK 1 WEIGHT= 0.5000 + Multiplicity ... 1 + #(Configurations) ... 45 + #(CSFs) ... 50 + #(Roots) ... 2 + ROOT=0 WEIGHT= 0.250000 + ROOT=1 WEIGHT= 0.250000 + + PrintLevel ... 1 + N(GuessMat) ... 2048 + MaxDim(CI) ... 10 + MaxIter(CI) ... 64 + Energy Tolerance CI ... 2.50e-09 + Residual Tolerance CI ... 2.50e-09 + Shift(CI) ... 1.00e-04 + +INTEGRAL-TRANSFORMATION-STEP: + Algorithm ... EXACT + +ORBITAL-IMPROVEMENT-STEP: + Algorithm ... SuperCI(PT) + Default Parametrization ... CAYLEY + Act-Act rotations ... depends on algorithm used + + Note: SuperCI(PT) will ignore FreezeIE, FreezeAct and FreezeGrad. In general Default settings are encouraged. + In conjunction with ShiftUp, ShiftDn or GradScaling the performance of SuperCI(PT) is less optimal. + + MaxRot ... 2.00e-01 + Max. no of vectors (DIIS) ... 15 + DThresh (cut-off) metric ... 1.00e-06 + Switch step at gradient ... 3.00e-02 + Switch step at iteration ... 50 + Switch step to ... SuperCI(PT) + +SCF-SETTINGS: + Incremental ... on + RIJCOSX approximation ... off + RI-JK approximation ... off + AO integral handling ... DIRECT + Integral Neglect Thresh ... 2.50e-11 + Primitive cutoff TCut ... 2.50e-12 + Energy convergence tolerance ... 2.50e-08 + Orbital gradient convergence ... 2.50e-04 + Max. number of iterations ... 75 + + +FINAL ORBITALS: + Active Orbitals ... natural + Internal Orbitals ... canonical + External Orbitals ... canonical + +------------------ +CAS-SCF ITERATIONS +------------------ + + +MACRO-ITERATION 1: + --- Inactive Energy E0 = -64.45217791 Eh +CI-ITERATION 0: + -75.917863894 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.919587637 0.000000000000 ( 0.00) + -75.916993850 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + + <<<<<<<<<<<<<<<<<>>>>>>>>>>>>>>>>> + +BLOCK 0 MULT= 3 NROOTS= 1 +ROOT 0: E= -75.9178638945 Eh + 0.98038 [ 34]: 22110 + 0.01108 [ 3]: 02112 + 0.00344 [ 29]: 21120 + 0.00317 [ 28]: 21111 + +BLOCK 1 MULT= 1 NROOTS= 2 +ROOT 0: E= -75.9195876370 Eh + 0.90484 [ 38]: 21210 + 0.06643 [ 44]: 22200 + 0.01034 [ 2]: 01212 + 0.00985 [ 31]: 20220 + 0.00412 [ 25]: 12210 +ROOT 1: E= -75.9169938497 Eh 0.071 eV 569.3 cm**-1 + 0.97901 [ 43]: 22110 + 0.01107 [ 5]: 02112 + 0.00484 [ 36]: 21120 + 0.00318 [ 35]: 21111 + + <<<<<<<<<<<<<<<<<>>>>>>>>>>>>>>>>> + + E(CAS)= -75.918077319 Eh DE= 0.000000e+00 + --- Energy gap subspaces: Ext-Act = -0.626 Act-Int = 0.369 + N(occ)= 1.97496 1.75926 1.24989 0.98870 0.02718 + ||g|| = 1.874560e-01 Max(G)= 7.756833e-02 Rot=33,2 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.026548997 Max(X)(3,1) = -0.014493417 + --- SFit(Active Orbitals) + +MACRO-ITERATION 2: + --- Inactive Energy E0 = -64.45245170 Eh +CI-ITERATION 0: + -75.919954858 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.921744027 0.000000000000 ( 0.00) + -75.919085888 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.920184908 Eh DE= -2.107589e-03 + --- Energy gap subspaces: Ext-Act = -0.625 Act-Int = 0.371 + N(occ)= 1.97466 1.76023 1.24989 0.98841 0.02681 + ||g|| = 3.628765e-02 Max(G)= -1.768681e-02 Rot=27,2 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.015568776 Max(X)(3,1) = -0.009655529 + --- SFit(Active Orbitals) + +MACRO-ITERATION 3: + --- Inactive Energy E0 = -64.45120117 Eh +CI-ITERATION 0: + -75.920117053 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.922070251 0.000000000000 ( 0.00) + -75.919240646 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.920386250 Eh DE= -2.013425e-04 + --- Energy gap subspaces: Ext-Act = -0.625 Act-Int = 0.371 + N(occ)= 1.97433 1.76088 1.24989 0.98820 0.02671 + ||g|| = 9.021345e-03 Max(G)= -3.803848e-03 Rot=3,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.008521938 Max(X)(3,1) = -0.006014500 + --- SFit(Active Orbitals) + +MACRO-ITERATION 4: + --- Inactive Energy E0 = -64.44937229 Eh +CI-ITERATION 0: + -75.920141380 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.922192648 0.000000000000 ( 0.00) + -75.919257913 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.920433331 Eh DE= -4.708007e-05 + --- Energy gap subspaces: Ext-Act = -0.626 Act-Int = 0.371 + N(occ)= 1.97393 1.76153 1.24989 0.98799 0.02666 + ||g|| = 4.382489e-03 Max(G)= 1.877694e-03 Rot=27,2 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.002952281 Max(X)(3,1) = -0.002228555 + --- SFit(Active Orbitals) + +MACRO-ITERATION 5: + --- Inactive Energy E0 = -64.44804449 Eh +CI-ITERATION 0: + -75.920143766 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.922215491 0.000000000000 ( 0.00) + -75.919259287 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.920440578 Eh DE= -7.247332e-06 + --- Energy gap subspaces: Ext-Act = -0.626 Act-Int = 0.371 + N(occ)= 1.97375 1.76176 1.24989 0.98792 0.02669 + ||g|| = 1.302627e-03 Max(G)= 4.599886e-04 Rot=11,2 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.000939940 Max(X)(3,1) = -0.000725936 + --- SFit(Active Orbitals) + +MACRO-ITERATION 6: + --- Inactive Energy E0 = -64.44741056 Eh +CI-ITERATION 0: + -75.920143210 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.922220161 0.000000000000 ( 0.00) + -75.919259047 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.920441407 Eh DE= -8.291881e-07 + --- Energy gap subspaces: Ext-Act = -0.626 Act-Int = 0.371 + N(occ)= 1.97367 1.76185 1.24989 0.98789 0.02670 + ||g|| = 3.557194e-04 Max(G)= 1.377238e-04 Rot=11,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.000157677 Max(X)(3,1) = -0.000085104 + --- SFit(Active Orbitals) + +MACRO-ITERATION 7: + --- Inactive Energy E0 = -64.44731045 Eh +CI-ITERATION 0: + -75.920143075 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.922220534 0.000000000000 ( 0.00) + -75.919259049 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.920441433 Eh DE= -2.627262e-08 + --- Energy gap subspaces: Ext-Act = -0.626 Act-Int = 0.371 + N(occ)= 1.97366 1.76186 1.24989 0.98789 0.02670 + ||g|| = 6.916289e-05 Max(G)= -2.683377e-05 Rot=9,2 + ---- THE CAS-SCF GRADIENT HAS CONVERGED ---- + --- FINALIZING ORBITALS --- + ---- DOING ONE FINAL ITERATION FOR PRINTING ---- + --- Canonicalize Internal Space + --- Canonicalize External Space + +MACRO-ITERATION 8: + --- Inactive Energy E0 = -64.44731045 Eh + --- All densities will be recomputed +CI-ITERATION 0: + -75.920143075 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.922220534 0.000000000000 ( 0.00) + -75.919259049 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.920441433 Eh DE= 1.097789e-10 + --- Energy gap subspaces: Ext-Act = -0.632 Act-Int = 0.367 + N(occ)= 1.97605 1.76203 1.24989 0.98772 0.02431 + ||g|| = 6.916288e-05 Max(G)= 2.763763e-05 Rot=9,2 +-------------- +CASSCF RESULTS +-------------- + +Final CASSCF energy : -75.920441433 Eh -2065.9002 eV + + +--------------------------------------------- +CAS-SCF STATES FOR BLOCK 0 MULT= 3 NROOTS= 1 +--------------------------------------------- + +ROOT 0: E= -75.9201430746 Eh + 0.98213 [ 34]: 22110 + 0.01111 [ 3]: 02112 + 0.00492 [ 29]: 21120 + + +--------------------------------------------- +CAS-SCF STATES FOR BLOCK 1 MULT= 1 NROOTS= 2 +--------------------------------------------- + +ROOT 0: E= -75.9222205343 Eh + 0.89470 [ 38]: 21210 + 0.07893 [ 44]: 22200 + 0.01340 [ 31]: 20220 + 0.01014 [ 2]: 01212 +ROOT 1: E= -75.9192590492 Eh 0.081 eV 650.0 cm**-1 + 0.98035 [ 43]: 22110 + 0.01110 [ 5]: 02112 + 0.00673 [ 36]: 21120 + + +----------------------------- +SA-CASSCF TRANSITION ENERGIES +------------------------------ + +LOWEST ROOT (ROOT 0 ,MULT 1) = -75.922220534 Eh -2065.949 eV + +STATE ROOT MULT DE/a.u. DE/eV DE/cm**-1 + 1: 0 3 0.002077 0.057 455.9 + 2: 1 1 0.002961 0.081 650.0 + + +-------------- +DENSITY MATRIX +-------------- + + 0 1 2 3 4 + 0 1.976053 -0.000000 -0.000000 -0.000000 0.000000 + 1 -0.000000 1.762029 -0.000000 -0.000000 -0.000000 + 2 -0.000000 -0.000000 1.249886 -0.000000 0.000000 + 3 -0.000000 -0.000000 -0.000000 0.987721 0.000000 + 4 0.000000 -0.000000 0.000000 0.000000 0.024312 +Trace of the electron density: 6.000000 +Extracting Spin-Density from 2-RDM (MULT=3) ... done +Extracting Spin-Density from 2-RDM (MULT=1) ... done + +------------------- +SPIN-DENSITY MATRIX +------------------- + + 0 1 2 3 4 + 0 0.000466 -0.000035 0.000000 0.000500 0.017380 + 1 -0.000035 0.002543 0.000000 -0.035243 0.000187 + 2 0.000000 0.000000 0.499011 0.000000 0.000000 + 3 0.000500 -0.035243 0.000000 0.497450 -0.000058 + 4 0.017380 0.000187 0.000000 -0.000058 0.000530 +Trace of the spin density: 1.000000 + +----------------- +ENERGY COMPONENTS +----------------- + +One electron energy : -116.662056856 Eh -3174.5360 eV +Two electron energy : 34.585895248 Eh 941.1301 eV +Nuclear repulsion energy : 6.155720174 Eh 167.5057 eV + ---------------- + -75.920441433 + +Kinetic energy : 75.864051613 Eh 2064.3658 eV +Potential energy : -151.784493046 Eh -4130.2660 eV +Virial ratio : -2.000743301 + ---------------- + -75.920441433 + +Core energy : -64.447310450 Eh -1753.7005 eV + + +---------------------------- +LOEWDIN REDUCED ACTIVE MOs +---------------------------- + + 0 1 2 3 4 5 + -20.63169 -1.16712 -0.79963 -0.47267 -0.32519 -0.16549 + 2.00000 2.00000 1.97605 1.76203 1.24989 0.98772 + -------- -------- -------- -------- -------- -------- + 0 O s 99.5 75.8 2.7 0.0 0.0 0.6 + 0 O pz 0.0 0.0 0.0 0.0 93.9 0.0 + 0 O px 0.0 9.1 61.2 3.5 0.0 0.3 + 0 O py 0.0 0.3 2.3 87.9 0.0 4.5 + 1 H s 0.1 4.6 29.8 0.0 0.0 0.5 + 1 H pz 0.0 0.0 0.0 0.0 6.1 0.0 + 1 H px 0.4 9.2 2.4 0.3 0.0 0.0 + 1 H py 0.0 0.3 0.1 6.2 0.0 0.1 + 2 H s 0.0 0.2 0.0 1.6 0.0 93.4 + + 6 7 8 9 10 11 + 0.68705 0.05538 0.08888 0.19035 0.19302 0.24129 + 0.02431 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 O s 7.1 0.4 0.2 0.9 0.0 6.3 + 0 O pz 0.0 0.0 0.0 0.0 89.4 0.0 + 0 O px 38.4 0.2 0.6 63.6 0.0 17.1 + 0 O py 1.6 1.7 0.1 22.1 0.0 57.3 + 1 H s 34.7 93.4 1.9 1.3 0.0 2.2 + 1 H px 9.9 1.1 0.1 0.7 0.0 1.4 + 2 H s 0.0 2.6 94.5 0.3 0.0 2.3 + 2 H pz 0.0 0.0 0.0 0.0 7.1 0.0 + 2 H px 0.0 0.1 0.3 6.7 0.0 1.9 + + +------------------------------------------------------------- + Forming the transition density ... done in 0.0 sec +------------------------------------------------------------- +Memory for address arrays ... done +Make address arrays ... done +Memory for buffers ... done +Setting up spin-function prototypes ... (MAXOPEN=4) 2 4 6 done +Trivial cases - DOMO's ... done ( 0.0 MB) +Number of open shells ... 2 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Number of open shells ... 4 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Coupling container construction done +Memory for address arrays ... done +Make address arrays ... done +Memory for buffers ... done +Setting up spin-function prototypes ... (MAXOPEN=4) 0 2 4 6 done +Trivial cases - DOMO's ... done ( 0.0 MB) +Number of open shells ... 0 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Number of open shells ... 2 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Number of open shells ... 4 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Coupling container construction done + +-------------- +CASSCF TIMINGS +-------------- + +Total time ... 5.3 sec +Sum of individual times ... 4.9 sec ( 93.1%) + +Calculation of AO operators + F(Core) operator ... 0.0 sec ( 0.7%) + G(Act) operator ... 0.1 sec ( 1.6%) +Calculation of MO transformed quantities + J(MO) operators ... 2.5 sec ( 47.1%) + AO->MO one electron integrals ... 0.0 sec ( 0.0%) +Configuration interaction steps + CI-setup phase ... 0.2 sec ( 4.2%) + CI-solution phase ... 2.0 sec ( 38.1%) + Generation of densities ... 0.0 sec ( 0.6%) +Orbital improvement steps + Orbital gradient ... 0.0 sec ( 0.1%) + O(1) converger ... 0.0 sec ( 0.5%) +CPCM steps + Total CPCM time ... 0.0 sec ( 0.1%) +Properties ... 0.0 sec ( 0.1%) + SOC integral calculation ... 0.0 sec ( 0.0%) + SSC RMEs (incl. integrals) ... 0.0 sec ( 0.0%) + SOC RMEs ... 0.0 sec ( 0.0%) + +Maximum memory used throughout the entire CASSCF-calculation: 30.8 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +------------------------------------------------------------------------------ + ORCA PROPERTY INTEGRAL CALCULATIONS +------------------------------------------------------------------------------ + +GBWName ... ho-h_cas_aDZ_scanSA.gbw +Number of atoms ... 3 +Number of basis functions ... 47 +Max core memory ... 2000 MB + +Dipole integrals ... YES +Quadrupole integrals ... NO +Linear momentum integrals ... NO +Angular momentum integrals ... YES +Higher moments length integrals ... NO +Higher moments velocity integrals ... NO +Kinetic energy integrals ... NO +GIAO right hand sides ... NO +GIAO dipole derivative integrals ... NO +SOC integrals ... NO +EPR diamagnetic integrals (GIAO) ... NO +EPR gauge integrals ... NO +Field gradient integrals ... NO ( 0 nuclei) +Spin-dipole/Fermi contact integrals ... NO ( 0 nuclei) +Contact density integrals ... NO ( 0 nuclei) +Nucleus-orbit integrals ... NO ( 0 nuclei) +Geometric perturbations ... NO ( 3 nuclei) + +Choice of electric origin ... Center of mass +Position of electric origin ... ( 0.0185, -2.1234, -0.0080) +Choice of magnetic origin ... GIAO +Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) + +Calculating integrals ... Electric Dipole (Length) done ( 0.0 sec) +Calculating integrals ... Angular Momentum (ElOri) done ( 0.0 sec) + +Property integrals calculated in 0.0 sec + +Maximum memory used throughout the entire PROPINT-calculation: 3.7 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + ORCA-CASSCF +------------------------------------------------------------------------------- + +Setting up the integral package ... done + + +========================================== +CASSCF UV, CD spectra and dipole moments +========================================== + +---------------------------------------------------------------------------------------------------- + ABSORPTION SPECTRUM VIA TRANSITION ELECTRIC DIPOLE MOMENTS +---------------------------------------------------------------------------------------------------- + Transition Energy Energy Wavelength fosc(D2) D2 DX DY DZ + (eV) (cm-1) (nm) (au**2) (au) (au) (au) +---------------------------------------------------------------------------------------------------- + 0-1A -> 1-1A 0.080586 650.0 15385.3 0.000000005 0.00000 0.00000 -0.00000 -0.00158 + +------------------------------------------------------------------------------------------ + CD SPECTRUM VIA TRANSITION ELECTRIC DIPOLE MOMENTS +------------------------------------------------------------------------------------------ + Transition Energy Energy Wavelength R MX MY MZ + (eV) (cm-1) (nm) (1e40*cgs) (au) (au) (au) +------------------------------------------------------------------------------------------ + 0-1A -> 1-1A 0.080586 650.0 15385.3 -0.00000 0.48454 -0.09506 -0.00000 +Calculating Transition_Moments ... + +-------------- +CASSCF TIMINGS +-------------- + +Total time ... 0.1 sec +Sum of individual times ... 0.1 sec ( 71.1%) + +Calculation of AO operators +Calculation of MO transformed quantities +Configuration interaction steps + CI-setup phase ... 0.1 sec ( 71.1%) +Orbital improvement steps + +Maximum memory used throughout the entire CASSCF-calculation: 28.2 MB + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -75.920441433191 +------------------------- -------------------- + + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) +Two-electron gradient (SHARK) ... done ( 0.0 sec) + +WARNING: THERE ARE 3 CONSTRAINED CARTESIAN COORDINATES + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 O : 0.000283146 0.001996324 -0.000000000 + 2 H : -0.000461870 -0.000559608 0.000000000 + 3 H : 0.000178724 -0.001436716 0.000000000 + +Difference to translation invariance: + : 0.0000000000 0.0000000000 0.0000000000 + +Difference to rotation invariance: + : 0.0000000000 -0.0000000000 0.0000010718 + +Norm of the Cartesian gradient ... 0.0025861291 +RMS gradient ... 0.0008620430 +MAX gradient ... 0.0019963244 + +------- +TIMINGS +------- + +Total SCF gradient time .... 0.025 sec + +Densities .... 0.002 sec ( 8.1%) +One electron gradient .... 0.004 sec ( 16.6%) +Two electron gradient .... 0.018 sec ( 70.8%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 11.5 MB +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (2022 redundants) done +Validating the new internal coordinates .... (2022 redundants) done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 3 +Number of internal coordinates .... 3 +Current Energy .... -75.920441433 Eh +Current gradient norm .... 0.002586129 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.133 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.735904318 +Lowest eigenvalues of augmented Hessian: + -0.001091559 0.001288940 0.493273273 +Length of the computed step .... 0.920072799 +Warning: the length of the step is outside the trust region - taking restricted step instead +The input lambda is .... -0.000802 + iter: 5 x= -0.006165 g= 27.605133 f(x)= 0.046698 + iter: 10 x= -0.008698 g= 3.996661 f(x)= 0.000000 +The output lambda is .... -0.008698 (11 iterations) +The final length of the internal step .... 0.133333333 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0769800359 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0564115653 RMS(Int)= 0.0770049913 + Iter 5: RMS(Cart)= 0.0000003208 RMS(Int)= 0.0000005325 +Imposing constraints: + Iter 0: RMS(Cart)= 0.0000000004 RMS(Int)= 0.0000000000 +CONVERGED +done +Storing new coordinates .... done +The predicted energy change is .... -0.000156508 +Previously predicted energy change .... -0.000208849 +Actually observed energy change .... -0.000245195 +Ratio of predicted to observed change .... 1.174030651 +New trust radius .... 0.200000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0002451950 0.0000050000 NO + RMS gradient 0.0007121148 0.0001000000 NO + MAX gradient 0.0011859871 0.0003000000 NO + RMS step 0.0769800359 0.0020000000 NO + MAX step 0.1333313309 0.0040000000 NO + ........................................................ + Max(Bonds) 0.0004 Max(Angles) 7.64 + Max(Dihed) 0.00 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(H 1,O 0) 0.9779 -0.000339 0.0004 0.9783 + 2. B(H 2,O 0) 2.5533 -0.001427 -0.0000 2.5533 C + 3. A(H 1,O 0,H 2) 118.58 0.001186 -7.64 110.94 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 7.658 %) +Internal coordinates : 0.000 s ( 0.480 %) +B/P matrices and projection : 0.000 s ( 2.733 %) +Hessian update/contruction : 0.002 s (48.739 %) +Making the step : 0.000 s ( 2.883 %) +Converting the step to Cartesian: 0.000 s ( 0.871 %) +Storing new data : 0.001 s (16.306 %) +Checking convergence : 0.000 s ( 0.240 %) +Final printing : 0.001 s (20.030 %) +Total time : 0.003 s + +Time for energy+gradient : 13.733 s +Time for complete geometry iter : 15.054 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 5 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + O -0.026733 -1.290233 -0.004254 + H 0.947181 -1.382263 -0.004254 + H -0.711016 1.169700 -0.004254 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 O 8.0000 0 15.999 -0.050518 -2.438186 -0.008039 + 1 H 1.0000 0 1.008 1.789913 -2.612099 -0.008039 + 2 H 1.0000 0 1.008 -1.343626 2.210413 -0.008039 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + H 1 0 0 0.978252835595 0.00000000 0.00000000 + H 1 2 0 2.553333334065 110.94321234 0.00000000 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + H 1 0 0 1.848629949006 0.00000000 0.00000000 + H 1 2 0 4.825100729995 110.94321234 0.00000000 + + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021, v3 2022-2024 +------------------------------------------------------------------------------ + + +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 3 +Number of basis functions ... 47 +Number of shells ... 25 +Maximum angular momentum ... 2 +Integral batch strategy ... SHARK/LIBINT Hybrid +RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) +Printlevel ... 1 +Contraction scheme used ... PARTIAL GENERAL contraction +Prescreening option ... SCHWARTZ + Thresh ... 2.500e-11 + Tcut ... 2.500e-12 + Tpresel ... 2.500e-12 +Coulomb Range Separation ... NOT USED +Exchange Range Separation ... NOT USED +Multipole approximations ... NOT USED +Finite Nucleus Model ... NOT USED +CABS basis ... NOT available +Auxiliary Coulomb fitting basis ... NOT available +Auxiliary J/K fitting basis ... NOT available +Auxiliary Correlation fitting basis ... NOT available +Auxiliary 'external' fitting basis ... NOT available + +Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 25 +Save PGC pre-screening integrals ... done ( 0.0 sec) Dimension = 25 +Calculate PGC overlap integrals ... done ( 0.0 sec) Dimension = 19 +Calculating pre-screening integrals (ORCA) ... done ( 0.1 sec) Dimension = 19 +Check shell pair data ... done ( 0.0 sec) +Shell pair information +Shell pair cut-off parameter TPreSel ... 2.5e-12 +Total number of shell pairs ... 325 +Shell pairs after pre-screening ... 325 +Total number of primitive shell pairs ... 505 +Primitive shell pairs kept ... 478 + la=0 lb=0: 136 shell pairs + la=1 lb=0: 112 shell pairs + la=1 lb=1: 28 shell pairs + la=2 lb=0: 32 shell pairs + la=2 lb=1: 14 shell pairs + la=2 lb=2: 3 shell pairs + +Calculating one electron integrals ... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 6.159404021582 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 3.114e-03 +Time for diagonalization ... 0.000 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.001 sec +Total time needed ... 0.005 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit +Diffuse basis detected: some atoms will have their outermost + angular grid increased by 1. + +Total number of grid points ... 13598 +Total number of batches ... 214 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4533 + +--------------------- +SHARK GRID GENERATION +--------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit +Diffuse basis detected: some atoms will have their outermost + angular grid increased by 1. +Steep s-basis detected: some atoms will have their radial + grid points doubled. + +Total number of grid points ... 20152 +Total number of batches ... 317 +Average number of points per batch ... 63 +Average number of grid points per atom ... 6717 +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 0.3 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 11.4 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +Occupation numbers will be reassigned to an Aufbau configuration + **** ENERGY FILE WAS UPDATED (ho-h_cas_aDZ_scanSA.en.tmp) **** +Finished Guess after 0.3 sec +Maximum memory used throughout the entire GUESS-calculation: 3.6 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + ORCA-CASSCF +------------------------------------------------------------------------------- + +Setting up the integral package ... Building the CAS space ... done (35 configurations for Mult=3) +Building the CAS space ... done (45 configurations for Mult=1) + +SYSTEM-SPECIFIC SETTINGS: +Number of active electrons ... 6 +Number of active orbitals ... 5 +Total number of electrons ... 10 +Total number of orbitals ... 41 + +Determined orbital ranges: + Internal 0 - 1 ( 2 orbitals) + Active 2 - 6 ( 5 orbitals) + External 7 - 40 ( 34 orbitals) +Number of rotation parameters ... 248 + +CI-STEP: +CI strategy ... General CI +Number of multiplicity blocks ... 2 +BLOCK 0 WEIGHT= 0.5000 + Multiplicity ... 3 + #(Configurations) ... 35 + #(CSFs) ... 45 + #(Roots) ... 1 + ROOT=0 WEIGHT= 0.500000 + +BLOCK 1 WEIGHT= 0.5000 + Multiplicity ... 1 + #(Configurations) ... 45 + #(CSFs) ... 50 + #(Roots) ... 2 + ROOT=0 WEIGHT= 0.250000 + ROOT=1 WEIGHT= 0.250000 + + PrintLevel ... 1 + N(GuessMat) ... 2048 + MaxDim(CI) ... 10 + MaxIter(CI) ... 64 + Energy Tolerance CI ... 2.50e-09 + Residual Tolerance CI ... 2.50e-09 + Shift(CI) ... 1.00e-04 + +INTEGRAL-TRANSFORMATION-STEP: + Algorithm ... EXACT + +ORBITAL-IMPROVEMENT-STEP: + Algorithm ... SuperCI(PT) + Default Parametrization ... CAYLEY + Act-Act rotations ... depends on algorithm used + + Note: SuperCI(PT) will ignore FreezeIE, FreezeAct and FreezeGrad. In general Default settings are encouraged. + In conjunction with ShiftUp, ShiftDn or GradScaling the performance of SuperCI(PT) is less optimal. + + MaxRot ... 2.00e-01 + Max. no of vectors (DIIS) ... 15 + DThresh (cut-off) metric ... 1.00e-06 + Switch step at gradient ... 3.00e-02 + Switch step at iteration ... 50 + Switch step to ... SuperCI(PT) + +SCF-SETTINGS: + Incremental ... on + RIJCOSX approximation ... off + RI-JK approximation ... off + AO integral handling ... DIRECT + Integral Neglect Thresh ... 2.50e-11 + Primitive cutoff TCut ... 2.50e-12 + Energy convergence tolerance ... 2.50e-08 + Orbital gradient convergence ... 2.50e-04 + Max. number of iterations ... 75 + + +FINAL ORBITALS: + Active Orbitals ... natural + Internal Orbitals ... canonical + External Orbitals ... canonical + +------------------ +CAS-SCF ITERATIONS +------------------ + + +MACRO-ITERATION 1: + --- Inactive Energy E0 = -64.44234323 Eh +CI-ITERATION 0: + -75.919088766 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.921689003 0.000000000000 ( 0.01) + -75.918173140 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + + <<<<<<<<<<<<<<<<<>>>>>>>>>>>>>>>>> + +BLOCK 0 MULT= 3 NROOTS= 1 +ROOT 0: E= -75.9190887664 Eh + 0.98085 [ 34]: 22110 + 0.01111 [ 3]: 02112 + 0.00469 [ 29]: 21120 + +BLOCK 1 MULT= 1 NROOTS= 2 +ROOT 0: E= -75.9216890033 Eh + 0.88880 [ 38]: 21210 + 0.08250 [ 44]: 22200 + 0.01303 [ 31]: 20220 + 0.01012 [ 2]: 01212 +ROOT 1: E= -75.9181731403 Eh 0.096 eV 771.6 cm**-1 + 0.97905 [ 43]: 22110 + 0.01110 [ 5]: 02112 + 0.00653 [ 36]: 21120 + + <<<<<<<<<<<<<<<<<>>>>>>>>>>>>>>>>> + + E(CAS)= -75.919509919 Eh DE= 0.000000e+00 + --- Energy gap subspaces: Ext-Act = -0.627 Act-Int = 0.368 + N(occ)= 1.97551 1.76237 1.24988 0.98656 0.02567 + ||g|| = 1.270768e-01 Max(G)= -5.156869e-02 Rot=33,2 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.017879585 Max(X)(3,1) = 0.009744635 + --- SFit(Active Orbitals) + +MACRO-ITERATION 2: + --- Inactive Energy E0 = -64.44191947 Eh +CI-ITERATION 0: + -75.920044377 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.922681335 0.000000000000 ( 0.00) + -75.919130735 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.920475206 Eh DE= -9.652871e-04 + --- Energy gap subspaces: Ext-Act = -0.627 Act-Int = 0.369 + N(occ)= 1.97538 1.76287 1.24988 0.98637 0.02549 + ||g|| = 2.450851e-02 Max(G)= 1.240610e-02 Rot=27,2 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.010443287 Max(X)(3,1) = 0.006431998 + --- SFit(Active Orbitals) + +MACRO-ITERATION 3: + --- Inactive Energy E0 = -64.44148722 Eh +CI-ITERATION 0: + -75.920116946 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.922832164 0.000000000000 ( 0.00) + -75.919198530 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.920566147 Eh DE= -9.094042e-05 + --- Energy gap subspaces: Ext-Act = -0.627 Act-Int = 0.369 + N(occ)= 1.97524 1.76321 1.24988 0.98623 0.02545 + ||g|| = 6.062932e-03 Max(G)= 2.500840e-03 Rot=3,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.005710913 Max(X)(3,1) = 0.004006466 + --- SFit(Active Orbitals) + +MACRO-ITERATION 4: + --- Inactive Energy E0 = -64.44055961 Eh +CI-ITERATION 0: + -75.920127273 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.922889998 0.000000000000 ( 0.00) + -75.919204087 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.920587158 Eh DE= -2.101109e-05 + --- Energy gap subspaces: Ext-Act = -0.628 Act-Int = 0.370 + N(occ)= 1.97505 1.76354 1.24988 0.98609 0.02543 + ||g|| = 2.930714e-03 Max(G)= -1.297950e-03 Rot=27,2 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.001947623 Max(X)(3,1) = 0.001464106 + --- SFit(Active Orbitals) + +MACRO-ITERATION 5: + --- Inactive Energy E0 = -64.44012857 Eh +CI-ITERATION 0: + -75.920128618 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.922899434 0.000000000000 ( 0.00) + -75.919204689 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.920590340 Eh DE= -3.181804e-06 + --- Energy gap subspaces: Ext-Act = -0.628 Act-Int = 0.370 + N(occ)= 1.97497 1.76365 1.24988 0.98605 0.02544 + ||g|| = 8.600985e-04 Max(G)= -3.009756e-04 Rot=11,2 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.000611251 Max(X)(3,1) = 0.000476720 + --- SFit(Active Orbitals) + +MACRO-ITERATION 6: + --- Inactive Energy E0 = -64.43980232 Eh +CI-ITERATION 0: + -75.920128435 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.922901138 0.000000000000 ( 0.00) + -75.919204770 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.920590694 Eh DE= -3.548953e-07 + --- Energy gap subspaces: Ext-Act = -0.628 Act-Int = 0.370 + N(occ)= 1.97494 1.76370 1.24988 0.98603 0.02545 + ||g|| = 2.436238e-04 Max(G)= 9.713031e-05 Rot=11,1 + ---- THE CAS-SCF GRADIENT HAS CONVERGED ---- + --- FINALIZING ORBITALS --- + ---- DOING ONE FINAL ITERATION FOR PRINTING ---- + --- Canonicalize Internal Space + --- Canonicalize External Space + +MACRO-ITERATION 7: + --- Inactive Energy E0 = -64.43980232 Eh + --- All densities will be recomputed +CI-ITERATION 0: + -75.920128435 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.922901138 0.000000000000 ( 0.00) + -75.919204770 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.920590694 Eh DE= 9.131895e-11 + --- Energy gap subspaces: Ext-Act = -0.630 Act-Int = 0.368 + N(occ)= 1.97599 1.76378 1.24988 0.98597 0.02437 + ||g|| = 2.436238e-04 Max(G)= 8.949891e-05 Rot=11,1 +-------------- +CASSCF RESULTS +-------------- + +Final CASSCF energy : -75.920590694 Eh -2065.9043 eV + + +--------------------------------------------- +CAS-SCF STATES FOR BLOCK 0 MULT= 3 NROOTS= 1 +--------------------------------------------- + +ROOT 0: E= -75.9201284347 Eh + 0.98145 [ 34]: 22110 + 0.01112 [ 3]: 02112 + 0.00555 [ 29]: 21120 + + +--------------------------------------------- +CAS-SCF STATES FOR BLOCK 1 MULT= 1 NROOTS= 2 +--------------------------------------------- + +ROOT 0: E= -75.9229011379 Eh + 0.88211 [ 38]: 21210 + 0.08981 [ 44]: 22200 + 0.01507 [ 31]: 20220 + 0.01001 [ 2]: 01212 +ROOT 1: E= -75.9192047701 Eh 0.101 eV 811.3 cm**-1 + 0.97941 [ 43]: 22110 + 0.01111 [ 5]: 02112 + 0.00765 [ 36]: 21120 + + +----------------------------- +SA-CASSCF TRANSITION ENERGIES +------------------------------ + +LOWEST ROOT (ROOT 0 ,MULT 1) = -75.922901138 Eh -2065.967 eV + +STATE ROOT MULT DE/a.u. DE/eV DE/cm**-1 + 1: 0 3 0.002773 0.075 608.5 + 2: 1 1 0.003696 0.101 811.3 + + +-------------- +DENSITY MATRIX +-------------- + + 0 1 2 3 4 + 0 1.975994 0.000000 0.000000 -0.000000 0.000000 + 1 0.000000 1.763783 -0.000000 0.000000 0.000000 + 2 0.000000 -0.000000 1.249883 0.000000 0.000000 + 3 -0.000000 0.000000 0.000000 0.985974 0.000000 + 4 0.000000 0.000000 0.000000 0.000000 0.024367 +Trace of the electron density: 6.000000 +Extracting Spin-Density from 2-RDM (MULT=3) ... done +Extracting Spin-Density from 2-RDM (MULT=1) ... done + +------------------- +SPIN-DENSITY MATRIX +------------------- + + 0 1 2 3 4 + 0 0.000463 0.000033 0.000000 0.000449 0.017441 + 1 0.000033 0.002876 -0.000000 0.037441 -0.000224 + 2 0.000000 -0.000000 0.499010 0.000000 0.000000 + 3 0.000449 0.037441 0.000000 0.497118 0.000044 + 4 0.017441 -0.000224 0.000000 0.000044 0.000533 +Trace of the spin density: 1.000000 + +----------------- +ENERGY COMPONENTS +----------------- + +One electron energy : -116.668843433 Eh -3174.7206 eV +Two electron energy : 34.588848717 Eh 941.2104 eV +Nuclear repulsion energy : 6.159404022 Eh 167.6059 eV + ---------------- + -75.920590694 + +Kinetic energy : 75.862150146 Eh 2064.3141 eV +Potential energy : -151.782740840 Eh -4130.2184 eV +Virial ratio : -2.000770352 + ---------------- + -75.920590694 + +Core energy : -64.439802322 Eh -1753.4962 eV + + +---------------------------- +LOEWDIN REDUCED ACTIVE MOs +---------------------------- + + 0 1 2 3 4 5 + -20.63176 -1.16721 -0.79909 -0.47317 -0.32515 -0.16650 + 2.00000 2.00000 1.97599 1.76378 1.24988 0.98597 + -------- -------- -------- -------- -------- -------- + 0 O s 99.5 75.9 2.7 0.0 0.0 0.6 + 0 O pz 0.0 0.0 0.0 0.0 93.9 0.0 + 0 O px 0.0 9.3 63.1 0.7 0.0 0.2 + 0 O py 0.0 0.0 0.4 90.4 0.0 4.7 + 1 H s 0.1 4.6 29.8 0.0 0.0 0.6 + 1 H pz 0.0 0.0 0.0 0.0 6.1 0.0 + 1 H px 0.4 9.5 2.5 0.1 0.0 0.0 + 1 H py 0.0 0.1 0.0 6.4 0.0 0.1 + 2 H s 0.0 0.2 0.0 1.8 0.0 93.1 + + 6 7 8 9 10 11 + 0.68611 0.05595 0.08851 0.18980 0.19305 0.24008 + 0.02437 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 O s 7.1 0.4 0.3 1.2 0.0 5.4 + 0 O pz 0.0 0.0 0.0 0.0 89.4 0.0 + 0 O px 39.7 0.2 0.8 63.6 0.0 18.1 + 0 O py 0.3 1.9 0.1 22.1 0.0 58.8 + 0 O dx2y2 5.6 0.1 0.0 0.6 0.0 2.8 + 1 H s 34.7 92.9 2.0 1.5 0.0 2.1 + 1 H px 10.2 1.2 0.1 0.6 0.0 1.1 + 2 H s 0.0 2.8 94.1 0.5 0.0 2.5 + 2 H pz 0.0 0.0 0.0 0.0 7.1 0.0 + 2 H px 0.0 0.1 0.3 6.2 0.0 1.5 + + +------------------------------------------------------------- + Forming the transition density ... done in 0.0 sec +------------------------------------------------------------- +Memory for address arrays ... done +Make address arrays ... done +Memory for buffers ... done +Setting up spin-function prototypes ... (MAXOPEN=4) 2 4 6 done +Trivial cases - DOMO's ... done ( 0.0 MB) +Number of open shells ... 2 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Number of open shells ... 4 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Coupling container construction done +Memory for address arrays ... done +Make address arrays ... done +Memory for buffers ... done +Setting up spin-function prototypes ... (MAXOPEN=4) 0 2 4 6 done +Trivial cases - DOMO's ... done ( 0.0 MB) +Number of open shells ... 0 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Number of open shells ... 2 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Number of open shells ... 4 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Coupling container construction done + +-------------- +CASSCF TIMINGS +-------------- + +Total time ... 5.1 sec +Sum of individual times ... 4.8 sec ( 93.0%) + +Calculation of AO operators + F(Core) operator ... 0.1 sec ( 1.1%) + G(Act) operator ... 0.1 sec ( 1.3%) +Calculation of MO transformed quantities + J(MO) operators ... 2.3 sec ( 44.6%) + AO->MO one electron integrals ... 0.0 sec ( 0.0%) +Configuration interaction steps + CI-setup phase ... 0.2 sec ( 3.8%) + CI-solution phase ... 2.1 sec ( 41.3%) + Generation of densities ... 0.0 sec ( 0.2%) +Orbital improvement steps + Orbital gradient ... 0.0 sec ( 0.1%) + O(1) converger ... 0.0 sec ( 0.3%) +CPCM steps + Total CPCM time ... 0.0 sec ( 0.1%) +Properties ... 0.0 sec ( 0.2%) + SOC integral calculation ... 0.0 sec ( 0.0%) + SSC RMEs (incl. integrals) ... 0.0 sec ( 0.0%) + SOC RMEs ... 0.0 sec ( 0.0%) + +Maximum memory used throughout the entire CASSCF-calculation: 30.8 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +------------------------------------------------------------------------------ + ORCA PROPERTY INTEGRAL CALCULATIONS +------------------------------------------------------------------------------ + +GBWName ... ho-h_cas_aDZ_scanSA.gbw +Number of atoms ... 3 +Number of basis functions ... 47 +Max core memory ... 2000 MB + +Dipole integrals ... YES +Quadrupole integrals ... NO +Linear momentum integrals ... NO +Angular momentum integrals ... YES +Higher moments length integrals ... NO +Higher moments velocity integrals ... NO +Kinetic energy integrals ... NO +GIAO right hand sides ... NO +GIAO dipole derivative integrals ... NO +SOC integrals ... NO +EPR diamagnetic integrals (GIAO) ... NO +EPR gauge integrals ... NO +Field gradient integrals ... NO ( 0 nuclei) +Spin-dipole/Fermi contact integrals ... NO ( 0 nuclei) +Contact density integrals ... NO ( 0 nuclei) +Nucleus-orbit integrals ... NO ( 0 nuclei) +Geometric perturbations ... NO ( 3 nuclei) + +Choice of electric origin ... Center of mass +Position of electric origin ... ( -0.0199, -2.1878, -0.0080) +Choice of magnetic origin ... GIAO +Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) + +Calculating integrals ... Electric Dipole (Length) done ( 0.0 sec) +Calculating integrals ... Angular Momentum (ElOri) done ( 0.0 sec) + +Property integrals calculated in 0.0 sec + +Maximum memory used throughout the entire PROPINT-calculation: 3.7 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + ORCA-CASSCF +------------------------------------------------------------------------------- + +Setting up the integral package ... done + + +========================================== +CASSCF UV, CD spectra and dipole moments +========================================== + +---------------------------------------------------------------------------------------------------- + ABSORPTION SPECTRUM VIA TRANSITION ELECTRIC DIPOLE MOMENTS +---------------------------------------------------------------------------------------------------- + Transition Energy Energy Wavelength fosc(D2) D2 DX DY DZ + (eV) (cm-1) (nm) (au**2) (au) (au) (au) +---------------------------------------------------------------------------------------------------- + 0-1A -> 1-1A 0.100583 811.3 12326.5 0.000000015 0.00001 -0.00000 0.00000 0.00246 + +------------------------------------------------------------------------------------------ + CD SPECTRUM VIA TRANSITION ELECTRIC DIPOLE MOMENTS +------------------------------------------------------------------------------------------ + Transition Energy Energy Wavelength R MX MY MZ + (eV) (cm-1) (nm) (1e40*cgs) (au) (au) (au) +------------------------------------------------------------------------------------------ + 0-1A -> 1-1A 0.100583 811.3 12326.5 -0.00000 -0.49118 0.04164 0.00000 +Calculating Transition_Moments ... + +-------------- +CASSCF TIMINGS +-------------- + +Total time ... 0.1 sec +Sum of individual times ... 0.1 sec ( 68.2%) + +Calculation of AO operators +Calculation of MO transformed quantities +Configuration interaction steps + CI-setup phase ... 0.1 sec ( 68.2%) +Orbital improvement steps + +Maximum memory used throughout the entire CASSCF-calculation: 28.4 MB + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -75.920590694341 +------------------------- -------------------- + + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) +Two-electron gradient (SHARK) ... done ( 0.0 sec) + +WARNING: THERE ARE 3 CONSTRAINED CARTESIAN COORDINATES + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 O : -0.000030143 0.001744134 -0.000000000 + 2 H : -0.000076568 -0.000561107 0.000000000 + 3 H : 0.000106711 -0.001183027 0.000000000 + +Difference to translation invariance: + : 0.0000000000 0.0000000000 0.0000000000 + +Difference to rotation invariance: + : 0.0000000000 -0.0000000000 -0.0000122717 + +Norm of the Cartesian gradient ... 0.0021850755 +RMS gradient ... 0.0007283585 +MAX gradient ... 0.0017441339 + +------- +TIMINGS +------- + +Total SCF gradient time .... 0.039 sec + +Densities .... 0.001 sec ( 3.2%) +One electron gradient .... 0.004 sec ( 10.6%) +Two electron gradient .... 0.018 sec ( 46.6%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 11.5 MB +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (2022 redundants) done +Validating the new internal coordinates .... (2022 redundants) done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 3 +Number of internal coordinates .... 3 +Current Energy .... -75.920590694 Eh +Current gradient norm .... 0.002185075 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.200 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.852893692 +Lowest eigenvalues of augmented Hessian: + -0.000639036 0.001705423 0.468923734 +Length of the computed step .... 0.612133288 +Warning: the length of the step is outside the trust region - taking restricted step instead +The input lambda is .... 0.000066 + iter: 5 x= -0.003797 g= 32.504083 f(x)= 0.026027 + iter: 10 x= -0.004153 g= 15.326447 f(x)= 0.000000 +The output lambda is .... -0.004153 (10 iterations) +The final length of the internal step .... 0.200000000 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.1154700538 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0873745014 RMS(Int)= 0.1155403541 + Iter 5: RMS(Cart)= 0.0000041057 RMS(Int)= 0.0000059946 +Imposing constraints: + Iter 0: RMS(Cart)= 0.0000000008 RMS(Int)= 0.0000000000 +CONVERGED +done +Storing new coordinates .... done +The predicted energy change is .... -0.000187462 +Previously predicted energy change .... -0.000156508 +Actually observed energy change .... -0.000149261 +Ratio of predicted to observed change .... 0.953694930 +New trust radius .... 0.300000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0001492612 0.0000050000 NO + RMS gradient 0.0006028579 0.0001000000 NO + MAX gradient 0.0010439377 0.0003000000 NO + RMS step 0.1154700538 0.0020000000 NO + MAX step 0.1999999569 0.0040000000 NO + ........................................................ + Max(Bonds) 0.0001 Max(Angles) 11.46 + Max(Dihed) 0.00 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(H 1,O 0) 0.9783 -0.000023 0.0001 0.9783 + 2. B(H 2,O 0) 2.5533 -0.001169 0.0000 2.5533 C + 3. A(H 1,O 0,H 2) 110.94 0.001044 -11.46 99.48 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 8.196 %) +Internal coordinates : 0.000 s ( 1.315 %) +B/P matrices and projection : 0.000 s ( 3.474 %) +Hessian update/contruction : 0.001 s (47.656 %) +Making the step : 0.000 s ( 1.518 %) +Converting the step to Cartesian: 0.000 s ( 0.978 %) +Storing new data : 0.000 s (16.324 %) +Checking convergence : 0.000 s ( 0.236 %) +Final printing : 0.001 s (20.236 %) +Total time : 0.003 s + +Time for energy+gradient : 13.577 s +Time for complete geometry iter : 14.886 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 6 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + O -0.053254 -1.351887 -0.004254 + H 0.922371 -1.279294 -0.004254 + H -0.659685 1.128386 -0.004254 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 O 8.0000 0 15.999 -0.100636 -2.554696 -0.008039 + 1 H 1.0000 0 1.008 1.743029 -2.417516 -0.008039 + 2 H 1.0000 0 1.008 -1.246625 2.132340 -0.008039 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + H 1 0 0 0.978322319346 0.00000000 0.00000000 + H 1 2 0 2.553333334060 99.48405956 0.00000000 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + H 1 0 0 1.848761254266 0.00000000 0.00000000 + H 1 2 0 4.825100729986 99.48405956 0.00000000 + + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021, v3 2022-2024 +------------------------------------------------------------------------------ + + +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 3 +Number of basis functions ... 47 +Number of shells ... 25 +Maximum angular momentum ... 2 +Integral batch strategy ... SHARK/LIBINT Hybrid +RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) +Printlevel ... 1 +Contraction scheme used ... PARTIAL GENERAL contraction +Prescreening option ... SCHWARTZ + Thresh ... 2.500e-11 + Tcut ... 2.500e-12 + Tpresel ... 2.500e-12 +Coulomb Range Separation ... NOT USED +Exchange Range Separation ... NOT USED +Multipole approximations ... NOT USED +Finite Nucleus Model ... NOT USED +CABS basis ... NOT available +Auxiliary Coulomb fitting basis ... NOT available +Auxiliary J/K fitting basis ... NOT available +Auxiliary Correlation fitting basis ... NOT available +Auxiliary 'external' fitting basis ... NOT available + +Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 25 +Save PGC pre-screening integrals ... done ( 0.0 sec) Dimension = 25 +Calculate PGC overlap integrals ... done ( 0.0 sec) Dimension = 19 +Calculating pre-screening integrals (ORCA) ... done ( 0.1 sec) Dimension = 19 +Check shell pair data ... done ( 0.0 sec) +Shell pair information +Shell pair cut-off parameter TPreSel ... 2.5e-12 +Total number of shell pairs ... 325 +Shell pairs after pre-screening ... 325 +Total number of primitive shell pairs ... 505 +Primitive shell pairs kept ... 478 + la=0 lb=0: 136 shell pairs + la=1 lb=0: 112 shell pairs + la=1 lb=1: 28 shell pairs + la=2 lb=0: 32 shell pairs + la=2 lb=1: 14 shell pairs + la=2 lb=2: 3 shell pairs + +Calculating one electron integrals ... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 6.168900278211 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 3.160e-03 +Time for diagonalization ... 0.000 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.003 sec +Total time needed ... 0.011 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit +Diffuse basis detected: some atoms will have their outermost + angular grid increased by 1. + +Total number of grid points ... 13598 +Total number of batches ... 214 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4533 + +--------------------- +SHARK GRID GENERATION +--------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit +Diffuse basis detected: some atoms will have their outermost + angular grid increased by 1. +Steep s-basis detected: some atoms will have their radial + grid points doubled. + +Total number of grid points ... 20150 +Total number of batches ... 317 +Average number of points per batch ... 63 +Average number of grid points per atom ... 6717 +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 0.3 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 11.4 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +Occupation numbers will be reassigned to an Aufbau configuration + **** ENERGY FILE WAS UPDATED (ho-h_cas_aDZ_scanSA.en.tmp) **** +Finished Guess after 0.3 sec +Maximum memory used throughout the entire GUESS-calculation: 3.6 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + ORCA-CASSCF +------------------------------------------------------------------------------- + +Setting up the integral package ... Building the CAS space ... done (35 configurations for Mult=3) +Building the CAS space ... done (45 configurations for Mult=1) + +SYSTEM-SPECIFIC SETTINGS: +Number of active electrons ... 6 +Number of active orbitals ... 5 +Total number of electrons ... 10 +Total number of orbitals ... 41 + +Determined orbital ranges: + Internal 0 - 1 ( 2 orbitals) + Active 2 - 6 ( 5 orbitals) + External 7 - 40 ( 34 orbitals) +Number of rotation parameters ... 248 + +CI-STEP: +CI strategy ... General CI +Number of multiplicity blocks ... 2 +BLOCK 0 WEIGHT= 0.5000 + Multiplicity ... 3 + #(Configurations) ... 35 + #(CSFs) ... 45 + #(Roots) ... 1 + ROOT=0 WEIGHT= 0.500000 + +BLOCK 1 WEIGHT= 0.5000 + Multiplicity ... 1 + #(Configurations) ... 45 + #(CSFs) ... 50 + #(Roots) ... 2 + ROOT=0 WEIGHT= 0.250000 + ROOT=1 WEIGHT= 0.250000 + + PrintLevel ... 1 + N(GuessMat) ... 2048 + MaxDim(CI) ... 10 + MaxIter(CI) ... 64 + Energy Tolerance CI ... 2.50e-09 + Residual Tolerance CI ... 2.50e-09 + Shift(CI) ... 1.00e-04 + +INTEGRAL-TRANSFORMATION-STEP: + Algorithm ... EXACT + +ORBITAL-IMPROVEMENT-STEP: + Algorithm ... SuperCI(PT) + Default Parametrization ... CAYLEY + Act-Act rotations ... depends on algorithm used + + Note: SuperCI(PT) will ignore FreezeIE, FreezeAct and FreezeGrad. In general Default settings are encouraged. + In conjunction with ShiftUp, ShiftDn or GradScaling the performance of SuperCI(PT) is less optimal. + + MaxRot ... 2.00e-01 + Max. no of vectors (DIIS) ... 15 + DThresh (cut-off) metric ... 1.00e-06 + Switch step at gradient ... 3.00e-02 + Switch step at iteration ... 50 + Switch step to ... SuperCI(PT) + +SCF-SETTINGS: + Incremental ... on + RIJCOSX approximation ... off + RI-JK approximation ... off + AO integral handling ... DIRECT + Integral Neglect Thresh ... 2.50e-11 + Primitive cutoff TCut ... 2.50e-12 + Energy convergence tolerance ... 2.50e-08 + Orbital gradient convergence ... 2.50e-04 + Max. number of iterations ... 75 + + +FINAL ORBITALS: + Active Orbitals ... natural + Internal Orbitals ... canonical + External Orbitals ... canonical + +------------------ +CAS-SCF ITERATIONS +------------------ + + +MACRO-ITERATION 1: + --- Inactive Energy E0 = -64.43018030 Eh +CI-ITERATION 0: + -75.917665440 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.920904051 0.000000000000 ( 0.00) + -75.916707277 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + + <<<<<<<<<<<<<<<<<>>>>>>>>>>>>>>>>> + +BLOCK 0 MULT= 3 NROOTS= 1 +ROOT 0: E= -75.9176654397 Eh + 0.97828 [ 34]: 22110 + 0.01107 [ 3]: 02112 + 0.00524 [ 29]: 21120 + 0.00338 [ 28]: 21111 + +BLOCK 1 MULT= 1 NROOTS= 2 +ROOT 0: E= -75.9209040508 Eh + 0.87266 [ 38]: 21210 + 0.09349 [ 44]: 22200 + 0.01458 [ 31]: 20220 + 0.00999 [ 2]: 01212 + 0.00428 [ 25]: 12210 +ROOT 1: E= -75.9167072775 Eh 0.114 eV 921.1 cm**-1 + 0.97621 [ 43]: 22110 + 0.01105 [ 5]: 02112 + 0.00736 [ 36]: 21120 + 0.00337 [ 35]: 21111 + + <<<<<<<<<<<<<<<<<>>>>>>>>>>>>>>>>> + + E(CAS)= -75.918235552 Eh DE= 0.000000e+00 + --- Energy gap subspaces: Ext-Act = -0.622 Act-Int = 0.370 + N(occ)= 1.97482 1.76316 1.24988 0.98466 0.02747 + ||g|| = 1.934876e-01 Max(G)= -7.854230e-02 Rot=27,2 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.027325594 Max(X)(3,1) = 0.014732856 + --- SFit(Active Orbitals) + +MACRO-ITERATION 2: + --- Inactive Energy E0 = -64.43102179 Eh +CI-ITERATION 0: + -75.919908503 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.923195708 0.000000000000 ( 0.00) + -75.918955672 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.920492096 Eh DE= -2.256544e-03 + --- Energy gap subspaces: Ext-Act = -0.621 Act-Int = 0.373 + N(occ)= 1.97451 1.76408 1.24988 0.98445 0.02708 + ||g|| = 3.746388e-02 Max(G)= -1.873985e-02 Rot=27,2 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.015867527 Max(X)(3,1) = 0.009744631 + --- SFit(Active Orbitals) + +MACRO-ITERATION 3: + --- Inactive Energy E0 = -64.42950490 Eh +CI-ITERATION 0: + -75.920079626 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.923532058 0.000000000000 ( 0.00) + -75.919120082 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.920702848 Eh DE= -2.107516e-04 + --- Energy gap subspaces: Ext-Act = -0.621 Act-Int = 0.373 + N(occ)= 1.97418 1.76469 1.24988 0.98428 0.02697 + ||g|| = 9.416697e-03 Max(G)= 3.773770e-03 Rot=3,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.008650635 Max(X)(3,1) = 0.006043133 + --- SFit(Active Orbitals) + +MACRO-ITERATION 4: + --- Inactive Energy E0 = -64.42760614 Eh +CI-ITERATION 0: + -75.920105197 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.923655986 0.000000000000 ( 0.00) + -75.919138340 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.920751180 Eh DE= -4.833224e-05 + --- Energy gap subspaces: Ext-Act = -0.622 Act-Int = 0.373 + N(occ)= 1.97379 1.76528 1.24988 0.98413 0.02692 + ||g|| = 4.297814e-03 Max(G)= 1.911842e-03 Rot=27,2 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.002983531 Max(X)(3,1) = 0.002253962 + --- SFit(Active Orbitals) + +MACRO-ITERATION 5: + --- Inactive Energy E0 = -64.42609980 Eh +CI-ITERATION 0: + -75.920107988 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.923677594 0.000000000000 ( 0.00) + -75.919139761 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.920758333 Eh DE= -7.152988e-06 + --- Energy gap subspaces: Ext-Act = -0.622 Act-Int = 0.373 + N(occ)= 1.97361 1.76548 1.24988 0.98408 0.02694 + ||g|| = 1.327801e-03 Max(G)= 4.850206e-04 Rot=11,2 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.000976418 Max(X)(3,1) = 0.000749078 + --- SFit(Active Orbitals) + +MACRO-ITERATION 6: + --- Inactive Energy E0 = -64.42548961 Eh +CI-ITERATION 0: + -75.920107683 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.923681551 0.000000000000 ( 0.00) + -75.919139863 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.920759195 Eh DE= -8.623054e-07 + --- Energy gap subspaces: Ext-Act = -0.622 Act-Int = 0.372 + N(occ)= 1.97354 1.76557 1.24988 0.98406 0.02695 + ||g|| = 3.733374e-04 Max(G)= 1.688390e-04 Rot=11,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.000194046 Max(X)(3,1) = 0.000121206 + --- SFit(Active Orbitals) + +MACRO-ITERATION 7: + --- Inactive Energy E0 = -64.42531688 Eh +CI-ITERATION 0: + -75.920107543 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.923681890 0.000000000000 ( 0.00) + -75.919139954 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.920759232 Eh DE= -3.708921e-08 + --- Energy gap subspaces: Ext-Act = -0.622 Act-Int = 0.372 + N(occ)= 1.97352 1.76558 1.24988 0.98406 0.02696 + ||g|| = 8.007386e-05 Max(G)= 3.082802e-05 Rot=11,2 + ---- THE CAS-SCF GRADIENT HAS CONVERGED ---- + --- FINALIZING ORBITALS --- + ---- DOING ONE FINAL ITERATION FOR PRINTING ---- + --- Canonicalize Internal Space + --- Canonicalize External Space + +MACRO-ITERATION 8: + --- Inactive Energy E0 = -64.42531688 Eh + --- All densities will be recomputed +CI-ITERATION 0: + -75.920107543 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.923681890 0.000000000000 ( 0.00) + -75.919139954 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.920759232 Eh DE= 4.557421e-11 + --- Energy gap subspaces: Ext-Act = -0.629 Act-Int = 0.369 + N(occ)= 1.97595 1.76580 1.24988 0.98396 0.02440 + ||g|| = 8.007388e-05 Max(G)= -2.790725e-05 Rot=11,2 +-------------- +CASSCF RESULTS +-------------- + +Final CASSCF energy : -75.920759232 Eh -2065.9089 eV + + +--------------------------------------------- +CAS-SCF STATES FOR BLOCK 0 MULT= 3 NROOTS= 1 +--------------------------------------------- + +ROOT 0: E= -75.9201075429 Eh + 0.98071 [ 34]: 22110 + 0.01112 [ 3]: 02112 + 0.00625 [ 29]: 21120 + + +--------------------------------------------- +CAS-SCF STATES FOR BLOCK 1 MULT= 1 NROOTS= 2 +--------------------------------------------- + +ROOT 0: E= -75.9236818898 Eh + 0.86771 [ 38]: 21210 + 0.10227 [ 44]: 22200 + 0.01696 [ 31]: 20220 + 0.00984 [ 2]: 01212 +ROOT 1: E= -75.9191399541 Eh 0.124 eV 996.8 cm**-1 + 0.97834 [ 43]: 22110 + 0.01110 [ 5]: 02112 + 0.00869 [ 36]: 21120 + + +----------------------------- +SA-CASSCF TRANSITION ENERGIES +------------------------------ + +LOWEST ROOT (ROOT 0 ,MULT 1) = -75.923681890 Eh -2065.988 eV + +STATE ROOT MULT DE/a.u. DE/eV DE/cm**-1 + 1: 0 3 0.003574 0.097 784.5 + 2: 1 1 0.004542 0.124 996.8 + + +-------------- +DENSITY MATRIX +-------------- + + 0 1 2 3 4 + 0 1.975954 0.000000 0.000000 -0.000000 0.000000 + 1 0.000000 1.765804 0.000000 -0.000000 -0.000000 + 2 0.000000 0.000000 1.249879 -0.000000 0.000000 + 3 -0.000000 -0.000000 -0.000000 0.983960 0.000000 + 4 0.000000 -0.000000 0.000000 0.000000 0.024403 +Trace of the electron density: 6.000000 +Extracting Spin-Density from 2-RDM (MULT=3) ... done +Extracting Spin-Density from 2-RDM (MULT=1) ... done + +------------------- +SPIN-DENSITY MATRIX +------------------- + + 0 1 2 3 4 + 0 0.000460 0.000029 -0.000000 0.000410 0.017496 + 1 0.000029 0.003249 0.000000 0.039722 -0.000352 + 2 -0.000000 0.000000 0.499010 -0.000000 0.000000 + 3 0.000410 0.039722 -0.000000 0.496745 0.000210 + 4 0.017496 -0.000352 0.000000 0.000210 0.000536 +Trace of the spin density: 1.000000 + +----------------- +ENERGY COMPONENTS +----------------- + +One electron energy : -116.685907922 Eh -3175.1850 eV +Two electron energy : 34.596248411 Eh 941.4118 eV +Nuclear repulsion energy : 6.168900278 Eh 167.8643 eV + ---------------- + -75.920759232 + +Kinetic energy : 75.860809530 Eh 2064.2776 eV +Potential energy : -151.781568762 Eh -4130.1865 eV +Virial ratio : -2.000790259 + ---------------- + -75.920759232 + +Core energy : -64.425316885 Eh -1753.1020 eV + + +---------------------------- +LOEWDIN REDUCED ACTIVE MOs +---------------------------- + + 0 1 2 3 4 5 + -20.63177 -1.16733 -0.79859 -0.47373 -0.32507 -0.16887 + 2.00000 2.00000 1.97595 1.76580 1.24988 0.98396 + -------- -------- -------- -------- -------- -------- + 0 O s 99.5 75.9 2.6 0.0 0.0 0.6 + 0 O pz 0.0 0.0 0.0 0.0 93.9 0.0 + 0 O px 0.0 9.3 63.2 0.6 0.0 0.2 + 0 O py 0.0 0.1 0.4 90.2 0.0 4.9 + 1 H s 0.1 4.6 29.7 0.0 0.0 0.7 + 1 H pz 0.0 0.0 0.0 0.0 6.1 0.0 + 1 H px 0.4 9.5 2.5 0.0 0.0 0.0 + 1 H py 0.0 0.1 0.0 6.4 0.0 0.1 + 2 H s 0.0 0.2 0.0 2.0 0.0 92.8 + + 6 7 8 9 10 11 + 0.68571 0.05686 0.08771 0.18951 0.19304 0.23936 + 0.02440 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 O s 7.1 0.4 0.4 1.8 0.0 4.5 + 0 O pz 0.0 0.0 0.0 0.0 89.4 0.0 + 0 O px 39.8 0.2 1.1 63.8 0.0 19.6 + 0 O py 0.2 2.2 0.1 22.4 0.0 60.3 + 0 O dx2y2 5.7 0.1 0.0 0.6 0.0 2.5 + 1 H s 34.6 92.2 2.2 1.8 0.0 2.2 + 1 H px 10.2 1.3 0.1 0.5 0.0 0.7 + 2 H s 0.1 3.2 93.3 0.6 0.0 2.8 + 2 H pz 0.0 0.0 0.0 0.0 7.1 0.0 + 2 H px 0.0 0.2 0.4 5.2 0.0 1.0 + + +------------------------------------------------------------- + Forming the transition density ... done in 0.0 sec +------------------------------------------------------------- +Memory for address arrays ... done +Make address arrays ... done +Memory for buffers ... done +Setting up spin-function prototypes ... (MAXOPEN=4) 2 4 6 done +Trivial cases - DOMO's ... done ( 0.0 MB) +Number of open shells ... 2 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Number of open shells ... 4 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Coupling container construction done +Memory for address arrays ... done +Make address arrays ... done +Memory for buffers ... done +Setting up spin-function prototypes ... (MAXOPEN=4) 0 2 4 6 done +Trivial cases - DOMO's ... done ( 0.0 MB) +Number of open shells ... 0 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Number of open shells ... 2 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Number of open shells ... 4 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Coupling container construction done + +-------------- +CASSCF TIMINGS +-------------- + +Total time ... 5.4 sec +Sum of individual times ... 5.0 sec ( 92.2%) + +Calculation of AO operators + F(Core) operator ... 0.0 sec ( 0.9%) + G(Act) operator ... 0.1 sec ( 1.6%) +Calculation of MO transformed quantities + J(MO) operators ... 2.3 sec ( 41.9%) + AO->MO one electron integrals ... 0.0 sec ( 0.0%) +Configuration interaction steps + CI-setup phase ... 0.2 sec ( 3.6%) + CI-solution phase ... 2.3 sec ( 43.2%) + Generation of densities ... 0.0 sec ( 0.2%) +Orbital improvement steps + Orbital gradient ... 0.0 sec ( 0.1%) + O(1) converger ... 0.0 sec ( 0.4%) +CPCM steps + Total CPCM time ... 0.0 sec ( 0.1%) +Properties ... 0.0 sec ( 0.1%) + SOC integral calculation ... 0.0 sec ( 0.0%) + SSC RMEs (incl. integrals) ... 0.0 sec ( 0.0%) + SOC RMEs ... 0.0 sec ( 0.0%) + +Maximum memory used throughout the entire CASSCF-calculation: 30.8 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +------------------------------------------------------------------------------ + ORCA PROPERTY INTEGRAL CALCULATIONS +------------------------------------------------------------------------------ + +GBWName ... ho-h_cas_aDZ_scanSA.gbw +Number of atoms ... 3 +Number of basis functions ... 47 +Max core memory ... 2000 MB + +Dipole integrals ... YES +Quadrupole integrals ... NO +Linear momentum integrals ... NO +Angular momentum integrals ... YES +Higher moments length integrals ... NO +Higher moments velocity integrals ... NO +Kinetic energy integrals ... NO +GIAO right hand sides ... NO +GIAO dipole derivative integrals ... NO +SOC integrals ... NO +EPR diamagnetic integrals (GIAO) ... NO +EPR gauge integrals ... NO +Field gradient integrals ... NO ( 0 nuclei) +Spin-dipole/Fermi contact integrals ... NO ( 0 nuclei) +Contact density integrals ... NO ( 0 nuclei) +Nucleus-orbit integrals ... NO ( 0 nuclei) +Geometric perturbations ... NO ( 3 nuclei) + +Choice of electric origin ... Center of mass +Position of electric origin ... ( -0.0616, -2.2848, -0.0080) +Choice of magnetic origin ... GIAO +Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) + +Calculating integrals ... Electric Dipole (Length) done ( 0.0 sec) +Calculating integrals ... Angular Momentum (ElOri) done ( 0.0 sec) + +Property integrals calculated in 0.0 sec + +Maximum memory used throughout the entire PROPINT-calculation: 3.7 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + ORCA-CASSCF +------------------------------------------------------------------------------- + +Setting up the integral package ... done + + +========================================== +CASSCF UV, CD spectra and dipole moments +========================================== + +---------------------------------------------------------------------------------------------------- + ABSORPTION SPECTRUM VIA TRANSITION ELECTRIC DIPOLE MOMENTS +---------------------------------------------------------------------------------------------------- + Transition Energy Energy Wavelength fosc(D2) D2 DX DY DZ + (eV) (cm-1) (nm) (au**2) (au) (au) (au) +---------------------------------------------------------------------------------------------------- + 0-1A -> 1-1A 0.123592 996.8 10031.7 0.000000046 0.00002 0.00000 -0.00000 -0.00388 + +------------------------------------------------------------------------------------------ + CD SPECTRUM VIA TRANSITION ELECTRIC DIPOLE MOMENTS +------------------------------------------------------------------------------------------ + Transition Energy Energy Wavelength R MX MY MZ + (eV) (cm-1) (nm) (1e40*cgs) (au) (au) (au) +------------------------------------------------------------------------------------------ + 0-1A -> 1-1A 0.123592 996.8 10031.7 -0.00000 0.49037 0.03995 -0.00000 +Calculating Transition_Moments ... + +-------------- +CASSCF TIMINGS +-------------- + +Total time ... 0.1 sec +Sum of individual times ... 0.1 sec ( 65.5%) + +Calculation of AO operators +Calculation of MO transformed quantities +Configuration interaction steps + CI-setup phase ... 0.1 sec ( 65.5%) +Orbital improvement steps + +Maximum memory used throughout the entire CASSCF-calculation: 28.6 MB + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -75.920759232426 +------------------------- -------------------- + + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) +Two-electron gradient (SHARK) ... done ( 0.0 sec) + +WARNING: THERE ARE 3 CONSTRAINED CARTESIAN COORDINATES + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 O : -0.000127675 0.001216390 -0.000000000 + 2 H : 0.000040918 -0.000328553 0.000000000 + 3 H : 0.000086757 -0.000887837 0.000000000 + +Difference to translation invariance: + : 0.0000000000 0.0000000000 0.0000000000 + +Difference to rotation invariance: + : 0.0000000000 -0.0000000000 -0.0000005382 + +Norm of the Cartesian gradient ... 0.0015496152 +RMS gradient ... 0.0005165384 +MAX gradient ... 0.0012163897 + +------- +TIMINGS +------- + +Total SCF gradient time .... 0.035 sec + +Densities .... 0.002 sec ( 4.4%) +One electron gradient .... 0.004 sec ( 12.8%) +Two electron gradient .... 0.017 sec ( 48.7%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 11.5 MB +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (2022 redundants) done +Validating the new internal coordinates .... (2022 redundants) done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 3 +Number of internal coordinates .... 3 +Current Energy .... -75.920759232 Eh +Current gradient norm .... 0.001549615 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.300 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.967109592 +Lowest eigenvalues of augmented Hessian: + -0.000160771 0.002324131 0.468929950 +Length of the computed step .... 0.263010580 +The final length of the internal step .... 0.263010580 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.1518492292 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.1199002951 RMS(Int)= 0.1520746222 + Iter 5: RMS(Cart)= 0.0000257219 RMS(Int)= 0.0000322876 +Imposing constraints: + Iter 0: RMS(Cart)= 0.0000000008 RMS(Int)= 0.0000000000 +CONVERGED +done +Storing new coordinates .... done +The predicted energy change is .... -0.000085946 +Previously predicted energy change .... -0.000187462 +Actually observed energy change .... -0.000168538 +Ratio of predicted to observed change .... 0.899051207 +New trust radius .... 0.450000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0001685381 0.0000050000 NO + RMS gradient 0.0003530480 0.0001000000 NO + MAX gradient 0.0006112751 0.0003000000 NO + RMS step 0.1518492292 0.0020000000 NO + MAX step 0.2630105786 0.0040000000 NO + ........................................................ + Max(Bonds) 0.0000 Max(Angles) 15.07 + Max(Dihed) 0.00 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(H 1,O 0) 0.9783 0.000016 0.0000 0.9783 + 2. B(H 2,O 0) 2.5533 -0.000883 -0.0000 2.5533 C + 3. A(H 1,O 0,H 2) 99.48 0.000611 -15.07 84.41 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 8.980 %) +Internal coordinates : 0.000 s ( 0.396 %) +B/P matrices and projection : 0.000 s ( 2.872 %) +Hessian update/contruction : 0.001 s (46.550 %) +Making the step : 0.000 s ( 0.924 %) +Converting the step to Cartesian: 0.000 s ( 1.585 %) +Storing new data : 0.000 s (14.427 %) +Checking convergence : 0.000 s ( 0.264 %) +Final printing : 0.001 s (23.935 %) +Total time : 0.003 s + +Time for energy+gradient : 13.951 s +Time for complete geometry iter : 15.281 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 7 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + O -0.067984 -1.431405 -0.004254 + H 0.865857 -1.139713 -0.004254 + H -0.588441 1.068322 -0.004254 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 O 8.0000 0 15.999 -0.128472 -2.704964 -0.008039 + 1 H 1.0000 0 1.008 1.636232 -2.153745 -0.008039 + 2 H 1.0000 0 1.008 -1.111992 2.018836 -0.008039 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + H 1 0 0 0.978337260576 0.00000000 0.00000000 + H 1 2 0 2.553333334078 84.41466384 0.00000000 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + H 1 0 0 1.848789489100 0.00000000 0.00000000 + H 1 2 0 4.825100730019 84.41466384 0.00000000 + + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021, v3 2022-2024 +------------------------------------------------------------------------------ + + +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 3 +Number of basis functions ... 47 +Number of shells ... 25 +Maximum angular momentum ... 2 +Integral batch strategy ... SHARK/LIBINT Hybrid +RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) +Printlevel ... 1 +Contraction scheme used ... PARTIAL GENERAL contraction +Prescreening option ... SCHWARTZ + Thresh ... 2.500e-11 + Tcut ... 2.500e-12 + Tpresel ... 2.500e-12 +Coulomb Range Separation ... NOT USED +Exchange Range Separation ... NOT USED +Multipole approximations ... NOT USED +Finite Nucleus Model ... NOT USED +CABS basis ... NOT available +Auxiliary Coulomb fitting basis ... NOT available +Auxiliary J/K fitting basis ... NOT available +Auxiliary Correlation fitting basis ... NOT available +Auxiliary 'external' fitting basis ... NOT available + +Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 25 +Save PGC pre-screening integrals ... done ( 0.0 sec) Dimension = 25 +Calculate PGC overlap integrals ... done ( 0.0 sec) Dimension = 19 +Calculating pre-screening integrals (ORCA) ... done ( 0.1 sec) Dimension = 19 +Check shell pair data ... done ( 0.0 sec) +Shell pair information +Shell pair cut-off parameter TPreSel ... 2.5e-12 +Total number of shell pairs ... 325 +Shell pairs after pre-screening ... 325 +Total number of primitive shell pairs ... 505 +Primitive shell pairs kept ... 479 + la=0 lb=0: 136 shell pairs + la=1 lb=0: 112 shell pairs + la=1 lb=1: 28 shell pairs + la=2 lb=0: 32 shell pairs + la=2 lb=1: 14 shell pairs + la=2 lb=2: 3 shell pairs + +Calculating one electron integrals ... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 6.185299675150 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 3.231e-03 +Time for diagonalization ... 0.000 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.001 sec +Total time needed ... 0.005 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit +Diffuse basis detected: some atoms will have their outermost + angular grid increased by 1. + +Total number of grid points ... 13609 +Total number of batches ... 214 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4536 + +--------------------- +SHARK GRID GENERATION +--------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit +Diffuse basis detected: some atoms will have their outermost + angular grid increased by 1. +Steep s-basis detected: some atoms will have their radial + grid points doubled. + +Total number of grid points ... 20169 +Total number of batches ... 317 +Average number of points per batch ... 63 +Average number of grid points per atom ... 6723 +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 0.3 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 11.4 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +Occupation numbers will be reassigned to an Aufbau configuration + **** ENERGY FILE WAS UPDATED (ho-h_cas_aDZ_scanSA.en.tmp) **** +Finished Guess after 0.3 sec +Maximum memory used throughout the entire GUESS-calculation: 3.6 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + ORCA-CASSCF +------------------------------------------------------------------------------- + +Setting up the integral package ... Building the CAS space ... done (35 configurations for Mult=3) +Building the CAS space ... done (45 configurations for Mult=1) + +SYSTEM-SPECIFIC SETTINGS: +Number of active electrons ... 6 +Number of active orbitals ... 5 +Total number of electrons ... 10 +Total number of orbitals ... 41 + +Determined orbital ranges: + Internal 0 - 1 ( 2 orbitals) + Active 2 - 6 ( 5 orbitals) + External 7 - 40 ( 34 orbitals) +Number of rotation parameters ... 248 + +CI-STEP: +CI strategy ... General CI +Number of multiplicity blocks ... 2 +BLOCK 0 WEIGHT= 0.5000 + Multiplicity ... 3 + #(Configurations) ... 35 + #(CSFs) ... 45 + #(Roots) ... 1 + ROOT=0 WEIGHT= 0.500000 + +BLOCK 1 WEIGHT= 0.5000 + Multiplicity ... 1 + #(Configurations) ... 45 + #(CSFs) ... 50 + #(Roots) ... 2 + ROOT=0 WEIGHT= 0.250000 + ROOT=1 WEIGHT= 0.250000 + + PrintLevel ... 1 + N(GuessMat) ... 2048 + MaxDim(CI) ... 10 + MaxIter(CI) ... 64 + Energy Tolerance CI ... 2.50e-09 + Residual Tolerance CI ... 2.50e-09 + Shift(CI) ... 1.00e-04 + +INTEGRAL-TRANSFORMATION-STEP: + Algorithm ... EXACT + +ORBITAL-IMPROVEMENT-STEP: + Algorithm ... SuperCI(PT) + Default Parametrization ... CAYLEY + Act-Act rotations ... depends on algorithm used + + Note: SuperCI(PT) will ignore FreezeIE, FreezeAct and FreezeGrad. In general Default settings are encouraged. + In conjunction with ShiftUp, ShiftDn or GradScaling the performance of SuperCI(PT) is less optimal. + + MaxRot ... 2.00e-01 + Max. no of vectors (DIIS) ... 15 + DThresh (cut-off) metric ... 1.00e-06 + Switch step at gradient ... 3.00e-02 + Switch step at iteration ... 50 + Switch step to ... SuperCI(PT) + +SCF-SETTINGS: + Incremental ... on + RIJCOSX approximation ... off + RI-JK approximation ... off + AO integral handling ... DIRECT + Integral Neglect Thresh ... 2.50e-11 + Primitive cutoff TCut ... 2.50e-12 + Energy convergence tolerance ... 2.50e-08 + Orbital gradient convergence ... 2.50e-04 + Max. number of iterations ... 75 + + +FINAL ORBITALS: + Active Orbitals ... natural + Internal Orbitals ... canonical + External Orbitals ... canonical + +------------------ +CAS-SCF ITERATIONS +------------------ + + +MACRO-ITERATION 1: + --- Inactive Energy E0 = -64.41044059 Eh +CI-ITERATION 0: + -75.915489562 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.919017652 0.000000000000 ( 0.00) + -75.914491187 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + + <<<<<<<<<<<<<<<<<>>>>>>>>>>>>>>>>> + +BLOCK 0 MULT= 3 NROOTS= 1 +ROOT 0: E= -75.9154895620 Eh + 0.97472 [ 34]: 22110 + 0.01099 [ 3]: 02112 + 0.00621 [ 28]: 21111 + 0.00585 [ 29]: 21120 + +BLOCK 1 MULT= 1 NROOTS= 2 +ROOT 0: E= -75.9190176525 Eh + 0.85604 [ 38]: 21210 + 0.10310 [ 44]: 22200 + 0.01634 [ 31]: 20220 + 0.00985 [ 2]: 01212 + 0.00782 [ 25]: 12210 + 0.00272 [ 30]: 20211 +ROOT 1: E= -75.9144911869 Eh 0.123 eV 993.4 cm**-1 + 0.97233 [ 43]: 22110 + 0.01098 [ 5]: 02112 + 0.00829 [ 36]: 21120 + 0.00617 [ 35]: 21111 + + <<<<<<<<<<<<<<<<<>>>>>>>>>>>>>>>>> + + E(CAS)= -75.916121991 Eh DE= 0.000000e+00 + --- Energy gap subspaces: Ext-Act = -0.614 Act-Int = 0.373 + N(occ)= 1.97382 1.76296 1.24988 0.98322 0.03012 + ||g|| = 2.622187e-01 Max(G)= 1.094369e-01 Rot=27,2 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.037185297 Max(X)(3,1) = -0.019620482 + --- SFit(Active Orbitals) + +MACRO-ITERATION 2: + --- Inactive Energy E0 = -64.41330879 Eh +CI-ITERATION 0: + -75.919667357 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.923225615 0.000000000000 ( 0.00) + -75.918680600 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.920310232 Eh DE= -4.188241e-03 + --- Energy gap subspaces: Ext-Act = -0.612 Act-Int = 0.378 + N(occ)= 1.97328 1.76433 1.24988 0.98310 0.02941 + ||g|| = 5.123900e-02 Max(G)= 2.540226e-02 Rot=27,2 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.021394915 Max(X)(3,1) = -0.012998734 + --- SFit(Active Orbitals) + +MACRO-ITERATION 3: + --- Inactive Energy E0 = -64.41040150 Eh +CI-ITERATION 0: + -75.919989266 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.923816752 0.000000000000 ( 0.00) + -75.918994236 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.920697380 Eh DE= -3.871480e-04 + --- Energy gap subspaces: Ext-Act = -0.613 Act-Int = 0.378 + N(occ)= 1.97271 1.76521 1.24988 0.98300 0.02921 + ||g|| = 1.336707e-02 Max(G)= -5.041362e-03 Rot=3,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.011606456 Max(X)(3,1) = -0.008024523 + --- SFit(Active Orbitals) + +MACRO-ITERATION 4: + --- Inactive Energy E0 = -64.40736812 Eh +CI-ITERATION 0: + -75.920039756 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.924028094 0.000000000000 ( 0.00) + -75.919034100 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.920785426 Eh DE= -8.804602e-05 + --- Energy gap subspaces: Ext-Act = -0.615 Act-Int = 0.378 + N(occ)= 1.97204 1.76606 1.24988 0.98291 0.02911 + ||g|| = 5.441772e-03 Max(G)= -2.425119e-03 Rot=27,2 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.004113637 Max(X)(3,1) = -0.003125604 + --- SFit(Active Orbitals) + +MACRO-ITERATION 5: + --- Inactive Energy E0 = -64.40452262 Eh +CI-ITERATION 0: + -75.920044806 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.924065431 0.000000000000 ( 0.00) + -75.919036478 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.920797880 Eh DE= -1.245417e-05 + --- Energy gap subspaces: Ext-Act = -0.615 Act-Int = 0.377 + N(occ)= 1.97174 1.76635 1.24988 0.98290 0.02914 + ||g|| = 1.938321e-03 Max(G)= -6.999049e-04 Rot=3,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.001535005 Max(X)(3,1) = -0.001151786 + --- SFit(Active Orbitals) + +MACRO-ITERATION 6: + --- Inactive Energy E0 = -64.40333343 Eh +CI-ITERATION 0: + -75.920044526 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.924073870 0.000000000000 ( 0.00) + -75.919036373 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.920799824 Eh DE= -1.943193e-06 + --- Energy gap subspaces: Ext-Act = -0.615 Act-Int = 0.377 + N(occ)= 1.97160 1.76647 1.24987 0.98289 0.02916 + ||g|| = 5.881671e-04 Max(G)= -2.753776e-04 Rot=11,2 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.000382823 Max(X)(3,1) = -0.000263116 + --- SFit(Active Orbitals) + +MACRO-ITERATION 7: + --- Inactive Energy E0 = -64.40282634 Eh +CI-ITERATION 0: + -75.920044161 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.924075068 0.000000000000 ( 0.00) + -75.919036415 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.920799951 Eh DE= -1.272779e-07 + --- Energy gap subspaces: Ext-Act = -0.615 Act-Int = 0.376 + N(occ)= 1.97157 1.76651 1.24987 0.98289 0.02916 + ||g|| = 1.182738e-04 Max(G)= -4.452106e-05 Rot=11,2 + ---- THE CAS-SCF GRADIENT HAS CONVERGED ---- + --- FINALIZING ORBITALS --- + ---- DOING ONE FINAL ITERATION FOR PRINTING ---- + --- Canonicalize Internal Space + --- Canonicalize External Space + +MACRO-ITERATION 8: + --- Inactive Energy E0 = -64.40282634 Eh + --- All densities will be recomputed +CI-ITERATION 0: + -75.920044160 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.924075068 0.000000000000 ( 0.00) + -75.919036415 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.920799951 Eh DE= 2.413003e-11 + --- Energy gap subspaces: Ext-Act = -0.628 Act-Int = 0.370 + N(occ)= 1.97592 1.76704 1.24987 0.98273 0.02444 + ||g|| = 1.182738e-04 Max(G)= 4.166444e-05 Rot=11,1 +-------------- +CASSCF RESULTS +-------------- + +Final CASSCF energy : -75.920799951 Eh -2065.9100 eV + + +--------------------------------------------- +CAS-SCF STATES FOR BLOCK 0 MULT= 3 NROOTS= 1 +--------------------------------------------- + +ROOT 0: E= -75.9200441605 Eh + 0.98029 [ 34]: 22110 + 0.01110 [ 3]: 02112 + 0.00663 [ 29]: 21120 + + +--------------------------------------------- +CAS-SCF STATES FOR BLOCK 1 MULT= 1 NROOTS= 2 +--------------------------------------------- + +ROOT 0: E= -75.9240750680 Eh + 0.85875 [ 38]: 21210 + 0.10996 [ 44]: 22200 + 0.01818 [ 31]: 20220 + 0.00973 [ 2]: 01212 +ROOT 1: E= -75.9190364145 Eh 0.137 eV 1105.9 cm**-1 + 0.97766 [ 43]: 22110 + 0.01108 [ 5]: 02112 + 0.00935 [ 36]: 21120 + + +----------------------------- +SA-CASSCF TRANSITION ENERGIES +------------------------------ + +LOWEST ROOT (ROOT 0 ,MULT 1) = -75.924075068 Eh -2065.999 eV + +STATE ROOT MULT DE/a.u. DE/eV DE/cm**-1 + 1: 0 3 0.004031 0.110 884.7 + 2: 1 1 0.005039 0.137 1105.9 + + +-------------- +DENSITY MATRIX +-------------- + + 0 1 2 3 4 + 0 1.975918 -0.000000 0.000000 -0.000000 0.000000 + 1 -0.000000 1.767037 0.000000 0.000000 -0.000000 + 2 0.000000 0.000000 1.249875 0.000000 0.000000 + 3 -0.000000 0.000000 0.000000 0.982731 0.000000 + 4 0.000000 -0.000000 0.000000 0.000000 0.024440 +Trace of the electron density: 6.000000 +Extracting Spin-Density from 2-RDM (MULT=3) ... done +Extracting Spin-Density from 2-RDM (MULT=1) ... done + +------------------- +SPIN-DENSITY MATRIX +------------------- + + 0 1 2 3 4 + 0 0.000458 0.000029 -0.000000 -0.000505 0.017581 + 1 0.000029 0.003463 -0.000000 -0.040901 -0.000722 + 2 -0.000000 -0.000000 0.499013 -0.000000 -0.000000 + 3 -0.000505 -0.040901 -0.000000 0.496526 -0.000444 + 4 0.017581 -0.000722 -0.000000 -0.000444 0.000540 +Trace of the spin density: 1.000000 + +----------------- +ENERGY COMPONENTS +----------------- + +One electron energy : -116.714693224 Eh -3175.9683 eV +Two electron energy : 34.608593598 Eh 941.7477 eV +Nuclear repulsion energy : 6.185299675 Eh 168.3106 eV + ---------------- + -75.920799951 + +Kinetic energy : 75.860476500 Eh 2064.2685 eV +Potential energy : -151.781276451 Eh -4130.1785 eV +Virial ratio : -2.000795189 + ---------------- + -75.920799951 + +Core energy : -64.402826343 Eh -1752.4900 eV + + +---------------------------- +LOEWDIN REDUCED ACTIVE MOs +---------------------------- + + 0 1 2 3 4 5 + -20.63169 -1.16755 -0.79794 -0.47398 -0.32492 -0.17373 + 2.00000 2.00000 1.97592 1.76704 1.24987 0.98273 + -------- -------- -------- -------- -------- -------- + 0 O s 99.5 76.0 2.6 0.0 0.0 0.6 + 0 O pz 0.0 0.0 0.0 0.0 93.9 0.0 + 0 O px 0.0 8.5 58.0 8.0 0.0 0.3 + 0 O py 0.0 0.9 5.6 82.6 0.0 4.9 + 1 H s 0.1 4.6 29.7 0.0 0.0 0.9 + 1 H pz 0.0 0.0 0.0 0.0 6.1 0.0 + 1 H px 0.4 8.8 2.3 0.6 0.0 0.1 + 1 H py 0.0 0.9 0.2 6.0 0.0 0.2 + 2 H s 0.0 0.2 0.0 2.1 0.0 92.3 + + 6 7 8 9 10 11 + 0.68577 0.05806 0.08619 0.18999 0.19293 0.24002 + 0.02444 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 O s 7.0 0.4 0.6 2.5 0.0 3.4 + 0 O pz 0.0 0.0 0.0 0.0 89.2 0.0 + 0 O px 36.6 0.3 1.4 63.8 0.0 21.7 + 0 O py 3.4 2.6 0.2 23.2 0.0 61.5 + 1 H s 34.6 90.8 2.8 2.1 0.0 2.3 + 1 H px 9.4 1.4 0.1 0.5 0.0 0.4 + 2 H s 0.1 4.0 91.9 0.7 0.0 3.0 + 2 H pz 0.0 0.0 0.0 0.0 7.2 0.0 + + +------------------------------------------------------------- + Forming the transition density ... done in 0.0 sec +------------------------------------------------------------- +Memory for address arrays ... done +Make address arrays ... done +Memory for buffers ... done +Setting up spin-function prototypes ... (MAXOPEN=4) 2 4 6 done +Trivial cases - DOMO's ... done ( 0.0 MB) +Number of open shells ... 2 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Number of open shells ... 4 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Coupling container construction done +Memory for address arrays ... done +Make address arrays ... done +Memory for buffers ... done +Setting up spin-function prototypes ... (MAXOPEN=4) 0 2 4 6 done +Trivial cases - DOMO's ... done ( 0.0 MB) +Number of open shells ... 0 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Number of open shells ... 2 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Number of open shells ... 4 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Coupling container construction done + +-------------- +CASSCF TIMINGS +-------------- + +Total time ... 4.9 sec +Sum of individual times ... 4.5 sec ( 91.6%) + +Calculation of AO operators + F(Core) operator ... 0.1 sec ( 1.2%) + G(Act) operator ... 0.1 sec ( 2.0%) +Calculation of MO transformed quantities + J(MO) operators ... 1.9 sec ( 38.3%) + AO->MO one electron integrals ... 0.0 sec ( 0.0%) +Configuration interaction steps + CI-setup phase ... 0.2 sec ( 3.9%) + CI-solution phase ... 1.8 sec ( 37.2%) + Generation of densities ... 0.0 sec ( 0.2%) +Orbital improvement steps + Orbital gradient ... 0.0 sec ( 0.1%) + O(1) converger ... 0.0 sec ( 0.5%) +CPCM steps + Total CPCM time ... 0.4 sec ( 8.2%) +Properties ... 0.0 sec ( 0.1%) + SOC integral calculation ... 0.0 sec ( 0.0%) + SSC RMEs (incl. integrals) ... 0.0 sec ( 0.0%) + SOC RMEs ... 0.0 sec ( 0.0%) + +Maximum memory used throughout the entire CASSCF-calculation: 30.8 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +------------------------------------------------------------------------------ + ORCA PROPERTY INTEGRAL CALCULATIONS +------------------------------------------------------------------------------ + +GBWName ... ho-h_cas_aDZ_scanSA.gbw +Number of atoms ... 3 +Number of basis functions ... 47 +Max core memory ... 2000 MB + +Dipole integrals ... YES +Quadrupole integrals ... NO +Linear momentum integrals ... NO +Angular momentum integrals ... YES +Higher moments length integrals ... NO +Higher moments velocity integrals ... NO +Kinetic energy integrals ... NO +GIAO right hand sides ... NO +GIAO dipole derivative integrals ... NO +SOC integrals ... NO +EPR diamagnetic integrals (GIAO) ... NO +EPR gauge integrals ... NO +Field gradient integrals ... NO ( 0 nuclei) +Spin-dipole/Fermi contact integrals ... NO ( 0 nuclei) +Contact density integrals ... NO ( 0 nuclei) +Nucleus-orbit integrals ... NO ( 0 nuclei) +Geometric perturbations ... NO ( 3 nuclei) + +Choice of electric origin ... Center of mass +Position of electric origin ... ( -0.0848, -2.4098, -0.0080) +Choice of magnetic origin ... GIAO +Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) + +Calculating integrals ... Electric Dipole (Length) done ( 0.0 sec) +Calculating integrals ... Angular Momentum (ElOri) done ( 0.0 sec) + +Property integrals calculated in 0.0 sec + +Maximum memory used throughout the entire PROPINT-calculation: 3.7 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + ORCA-CASSCF +------------------------------------------------------------------------------- + +Setting up the integral package ... done + + +========================================== +CASSCF UV, CD spectra and dipole moments +========================================== + +---------------------------------------------------------------------------------------------------- + ABSORPTION SPECTRUM VIA TRANSITION ELECTRIC DIPOLE MOMENTS +---------------------------------------------------------------------------------------------------- + Transition Energy Energy Wavelength fosc(D2) D2 DX DY DZ + (eV) (cm-1) (nm) (au**2) (au) (au) (au) +---------------------------------------------------------------------------------------------------- + 0-1A -> 1-1A 0.137109 1105.9 9042.8 0.000000124 0.00004 0.00000 -0.00000 -0.00608 + +------------------------------------------------------------------------------------------ + CD SPECTRUM VIA TRANSITION ELECTRIC DIPOLE MOMENTS +------------------------------------------------------------------------------------------ + Transition Energy Energy Wavelength R MX MY MZ + (eV) (cm-1) (nm) (1e40*cgs) (au) (au) (au) +------------------------------------------------------------------------------------------ + 0-1A -> 1-1A 0.137109 1105.9 9042.8 -0.00000 0.46911 0.14672 -0.00000 +Calculating Transition_Moments ... + +-------------- +CASSCF TIMINGS +-------------- + +Total time ... 0.1 sec +Sum of individual times ... 0.1 sec ( 67.7%) + +Calculation of AO operators +Calculation of MO transformed quantities +Configuration interaction steps + CI-setup phase ... 0.1 sec ( 67.7%) +Orbital improvement steps + +Maximum memory used throughout the entire CASSCF-calculation: 28.7 MB + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -75.920799950880 +------------------------- -------------------- + + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) +Two-electron gradient (SHARK) ... done ( 0.0 sec) + +WARNING: THERE ARE 3 CONSTRAINED CARTESIAN COORDINATES + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 O : -0.000280144 0.000561168 0.000000000 + 2 H : 0.000028302 0.000237205 0.000000000 + 3 H : 0.000251841 -0.000798373 -0.000000000 + +Difference to translation invariance: + : 0.0000000000 0.0000000000 0.0000000000 + +Difference to rotation invariance: + : -0.0000000000 -0.0000000000 -0.0000014351 + +Norm of the Cartesian gradient ... 0.0010729779 +RMS gradient ... 0.0003576593 +MAX gradient ... 0.0007983734 + +------- +TIMINGS +------- + +Total SCF gradient time .... 0.027 sec + +Densities .... 0.002 sec ( 6.7%) +One electron gradient .... 0.004 sec ( 15.2%) +Two electron gradient .... 0.018 sec ( 68.3%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 11.5 MB +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (2022 redundants) done +Validating the new internal coordinates .... (2022 redundants) done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 3 +Number of internal coordinates .... 3 +Current Energy .... -75.920799951 Eh +Current gradient norm .... 0.001072978 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.450 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.994696760 +Lowest eigenvalues of augmented Hessian: + -0.000041701 0.003898528 0.468953110 +Length of the computed step .... 0.103399482 +The final length of the internal step .... 0.103399482 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0596977188 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0493285948 RMS(Int)= 0.0597153680 + Iter 5: RMS(Cart)= 0.0000001003 RMS(Int)= 0.0000002368 +Imposing constraints: + Iter 0: RMS(Cart)= 0.0000000001 RMS(Int)= 0.0000000000 +CONVERGED +done +Storing new coordinates .... done +The predicted energy change is .... -0.000021074 +Previously predicted energy change .... -0.000085946 +Actually observed energy change .... -0.000040718 +Ratio of predicted to observed change .... 0.473766071 +New trust radius .... 0.300000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0000407185 0.0000050000 NO + RMS gradient 0.0002395260 0.0001000000 NO + MAX gradient 0.0004031617 0.0003000000 NO + RMS step 0.0596977188 0.0020000000 NO + MAX step 0.1033993709 0.0040000000 NO + ........................................................ + Max(Bonds) 0.0001 Max(Angles) 5.92 + Max(Dihed) 0.00 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(H 1,O 0) 0.9783 0.000098 -0.0001 0.9783 + 2. B(H 2,O 0) 2.5533 -0.000833 -0.0000 2.5533 C + 3. A(H 1,O 0,H 2) 84.41 -0.000403 5.92 90.34 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 7.258 %) +Internal coordinates : 0.000 s ( 0.419 %) +B/P matrices and projection : 0.000 s ( 2.968 %) +Hessian update/contruction : 0.001 s (46.516 %) +Making the step : 0.000 s ( 3.226 %) +Converting the step to Cartesian: 0.000 s ( 2.000 %) +Storing new data : 0.000 s (15.774 %) +Checking convergence : 0.000 s ( 0.226 %) +Final printing : 0.001 s (21.419 %) +Total time : 0.003 s + +Time for energy+gradient : 13.420 s +Time for complete geometry iter : 14.735 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 8 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + O -0.064974 -1.400527 -0.004254 + H 0.891383 -1.194693 -0.004254 + H -0.616977 1.092424 -0.004254 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 O 8.0000 0 15.999 -0.122784 -2.646612 -0.008039 + 1 H 1.0000 0 1.008 1.684470 -2.257643 -0.008039 + 2 H 1.0000 0 1.008 -1.165917 2.064383 -0.008039 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + H 1 0 0 0.978257062720 0.00000000 0.00000000 + H 1 2 0 2.553333334068 90.33901138 0.00000000 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + H 1 0 0 1.848637937114 0.00000000 0.00000000 + H 1 2 0 4.825100730000 90.33901138 0.00000000 + + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021, v3 2022-2024 +------------------------------------------------------------------------------ + + +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 3 +Number of basis functions ... 47 +Number of shells ... 25 +Maximum angular momentum ... 2 +Integral batch strategy ... SHARK/LIBINT Hybrid +RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) +Printlevel ... 1 +Contraction scheme used ... PARTIAL GENERAL contraction +Prescreening option ... SCHWARTZ + Thresh ... 2.500e-11 + Tcut ... 2.500e-12 + Tpresel ... 2.500e-12 +Coulomb Range Separation ... NOT USED +Exchange Range Separation ... NOT USED +Multipole approximations ... NOT USED +Finite Nucleus Model ... NOT USED +CABS basis ... NOT available +Auxiliary Coulomb fitting basis ... NOT available +Auxiliary J/K fitting basis ... NOT available +Auxiliary Correlation fitting basis ... NOT available +Auxiliary 'external' fitting basis ... NOT available + +Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 25 +Save PGC pre-screening integrals ... done ( 0.0 sec) Dimension = 25 +Calculate PGC overlap integrals ... done ( 0.0 sec) Dimension = 19 +Calculating pre-screening integrals (ORCA) ... done ( 0.1 sec) Dimension = 19 +Check shell pair data ... done ( 0.0 sec) +Shell pair information +Shell pair cut-off parameter TPreSel ... 2.5e-12 +Total number of shell pairs ... 325 +Shell pairs after pre-screening ... 325 +Total number of primitive shell pairs ... 505 +Primitive shell pairs kept ... 479 + la=0 lb=0: 136 shell pairs + la=1 lb=0: 112 shell pairs + la=1 lb=1: 28 shell pairs + la=2 lb=0: 32 shell pairs + la=2 lb=1: 14 shell pairs + la=2 lb=2: 3 shell pairs + +Calculating one electron integrals ... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 6.178657155958 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 3.204e-03 +Time for diagonalization ... 0.000 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.001 sec +Total time needed ... 0.005 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit +Diffuse basis detected: some atoms will have their outermost + angular grid increased by 1. + +Total number of grid points ... 13608 +Total number of batches ... 214 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4536 + +--------------------- +SHARK GRID GENERATION +--------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit +Diffuse basis detected: some atoms will have their outermost + angular grid increased by 1. +Steep s-basis detected: some atoms will have their radial + grid points doubled. + +Total number of grid points ... 20168 +Total number of batches ... 317 +Average number of points per batch ... 63 +Average number of grid points per atom ... 6723 +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 0.3 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 11.4 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +Occupation numbers will be reassigned to an Aufbau configuration + **** ENERGY FILE WAS UPDATED (ho-h_cas_aDZ_scanSA.en.tmp) **** +Finished Guess after 0.2 sec +Maximum memory used throughout the entire GUESS-calculation: 3.6 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + ORCA-CASSCF +------------------------------------------------------------------------------- + +Setting up the integral package ... Building the CAS space ... done (35 configurations for Mult=3) +Building the CAS space ... done (45 configurations for Mult=1) + +SYSTEM-SPECIFIC SETTINGS: +Number of active electrons ... 6 +Number of active orbitals ... 5 +Total number of electrons ... 10 +Total number of orbitals ... 41 + +Determined orbital ranges: + Internal 0 - 1 ( 2 orbitals) + Active 2 - 6 ( 5 orbitals) + External 7 - 40 ( 34 orbitals) +Number of rotation parameters ... 248 + +CI-STEP: +CI strategy ... General CI +Number of multiplicity blocks ... 2 +BLOCK 0 WEIGHT= 0.5000 + Multiplicity ... 3 + #(Configurations) ... 35 + #(CSFs) ... 45 + #(Roots) ... 1 + ROOT=0 WEIGHT= 0.500000 + +BLOCK 1 WEIGHT= 0.5000 + Multiplicity ... 1 + #(Configurations) ... 45 + #(CSFs) ... 50 + #(Roots) ... 2 + ROOT=0 WEIGHT= 0.250000 + ROOT=1 WEIGHT= 0.250000 + + PrintLevel ... 1 + N(GuessMat) ... 2048 + MaxDim(CI) ... 10 + MaxIter(CI) ... 64 + Energy Tolerance CI ... 2.50e-09 + Residual Tolerance CI ... 2.50e-09 + Shift(CI) ... 1.00e-04 + +INTEGRAL-TRANSFORMATION-STEP: + Algorithm ... EXACT + +ORBITAL-IMPROVEMENT-STEP: + Algorithm ... SuperCI(PT) + Default Parametrization ... CAYLEY + Act-Act rotations ... depends on algorithm used + + Note: SuperCI(PT) will ignore FreezeIE, FreezeAct and FreezeGrad. In general Default settings are encouraged. + In conjunction with ShiftUp, ShiftDn or GradScaling the performance of SuperCI(PT) is less optimal. + + MaxRot ... 2.00e-01 + Max. no of vectors (DIIS) ... 15 + DThresh (cut-off) metric ... 1.00e-06 + Switch step at gradient ... 3.00e-02 + Switch step at iteration ... 50 + Switch step to ... SuperCI(PT) + +SCF-SETTINGS: + Incremental ... on + RIJCOSX approximation ... off + RI-JK approximation ... off + AO integral handling ... DIRECT + Integral Neglect Thresh ... 2.50e-11 + Primitive cutoff TCut ... 2.50e-12 + Energy convergence tolerance ... 2.50e-08 + Orbital gradient convergence ... 2.50e-04 + Max. number of iterations ... 75 + + +FINAL ORBITALS: + Active Orbitals ... natural + Internal Orbitals ... canonical + External Orbitals ... canonical + +------------------ +CAS-SCF ITERATIONS +------------------ + + +MACRO-ITERATION 1: + --- Inactive Energy E0 = -64.41089311 Eh +CI-ITERATION 0: + -75.919337657 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.923271934 0.000000000000 ( 0.00) + -75.918341625 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + + <<<<<<<<<<<<<<<<<>>>>>>>>>>>>>>>>> + +BLOCK 0 MULT= 3 NROOTS= 1 +ROOT 0: E= -75.9193376567 Eh + 0.97916 [ 34]: 22110 + 0.01108 [ 3]: 02112 + 0.00675 [ 29]: 21120 + +BLOCK 1 MULT= 1 NROOTS= 2 +ROOT 0: E= -75.9232719338 Eh + 0.85660 [ 38]: 21210 + 0.11018 [ 44]: 22200 + 0.01836 [ 31]: 20220 + 0.00974 [ 2]: 01212 +ROOT 1: E= -75.9183416254 Eh 0.134 eV 1082.1 cm**-1 + 0.97653 [ 43]: 22110 + 0.01106 [ 5]: 02112 + 0.00949 [ 36]: 21120 + + <<<<<<<<<<<<<<<<<>>>>>>>>>>>>>>>>> + + E(CAS)= -75.920072218 Eh DE= 0.000000e+00 + --- Energy gap subspaces: Ext-Act = -0.627 Act-Int = 0.370 + N(occ)= 1.97560 1.76642 1.24987 0.98278 0.02532 + ||g|| = 1.043759e-01 Max(G)= 4.802663e-02 Rot=27,2 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.014732490 Max(X)(3,1) = -0.007835901 + --- SFit(Active Orbitals) + +MACRO-ITERATION 2: + --- Inactive Energy E0 = -64.41205045 Eh +CI-ITERATION 0: + -75.920012116 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.923918036 0.000000000000 ( 0.00) + -75.919013153 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.920738855 Eh DE= -6.666369e-04 + --- Energy gap subspaces: Ext-Act = -0.626 Act-Int = 0.371 + N(occ)= 1.97552 1.76654 1.24988 0.98286 0.02521 + ||g|| = 2.051442e-02 Max(G)= 1.131413e-02 Rot=27,2 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.008454973 Max(X)(3,1) = -0.005088889 + --- SFit(Active Orbitals) + +MACRO-ITERATION 3: + --- Inactive Energy E0 = -64.41219069 Eh +CI-ITERATION 0: + -75.920069136 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.923990774 0.000000000000 ( 0.00) + -75.919072584 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.920800407 Eh DE= -6.155231e-05 + --- Energy gap subspaces: Ext-Act = -0.626 Act-Int = 0.371 + N(occ)= 1.97543 1.76659 1.24988 0.98293 0.02517 + ||g|| = 5.297745e-03 Max(G)= 2.228108e-03 Rot=27,2 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.004589626 Max(X)(3,1) = -0.003151066 + --- SFit(Active Orbitals) + +MACRO-ITERATION 4: + --- Inactive Energy E0 = -64.41234099 Eh +CI-ITERATION 0: + -75.920079662 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.924010634 0.000000000000 ( 0.00) + -75.919086639 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.920814149 Eh DE= -1.374191e-05 + --- Energy gap subspaces: Ext-Act = -0.626 Act-Int = 0.371 + N(occ)= 1.97534 1.76665 1.24988 0.98299 0.02515 + ||g|| = 2.161164e-03 Max(G)= -1.037265e-03 Rot=27,2 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.001578523 Max(X)(3,1) = -0.001190091 + --- SFit(Active Orbitals) + +MACRO-ITERATION 5: + --- Inactive Energy E0 = -64.41200407 Eh +CI-ITERATION 0: + -75.920079570 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.924017763 0.000000000000 ( 0.00) + -75.919087424 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.920816082 Eh DE= -1.932245e-06 + --- Energy gap subspaces: Ext-Act = -0.626 Act-Int = 0.370 + N(occ)= 1.97529 1.76667 1.24988 0.98302 0.02515 + ||g|| = 7.203735e-04 Max(G)= -2.596339e-04 Rot=27,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.000536318 Max(X)(3,1) = -0.000406660 + --- SFit(Active Orbitals) + +MACRO-ITERATION 6: + --- Inactive Energy E0 = -64.41189952 Eh +CI-ITERATION 0: + -75.920078979 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.924020675 0.000000000000 ( 0.00) + -75.919086704 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.920816334 Eh DE= -2.526637e-07 + --- Energy gap subspaces: Ext-Act = -0.626 Act-Int = 0.370 + N(occ)= 1.97527 1.76667 1.24988 0.98303 0.02515 + ||g|| = 2.091859e-04 Max(G)= -9.041208e-05 Rot=11,1 + ---- THE CAS-SCF GRADIENT HAS CONVERGED ---- + --- FINALIZING ORBITALS --- + ---- DOING ONE FINAL ITERATION FOR PRINTING ---- + --- Canonicalize Internal Space + --- Canonicalize External Space + +MACRO-ITERATION 7: + --- Inactive Energy E0 = -64.41189952 Eh + --- All densities will be recomputed +CI-ITERATION 0: + -75.920078979 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.924020675 0.000000000000 ( 0.00) + -75.919086704 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.920816334 Eh DE= -2.489742e-11 + --- Energy gap subspaces: Ext-Act = -0.628 Act-Int = 0.369 + N(occ)= 1.97594 1.76676 1.24988 0.98300 0.02442 + ||g|| = 2.091858e-04 Max(G)= 9.444920e-05 Rot=11,1 +-------------- +CASSCF RESULTS +-------------- + +Final CASSCF energy : -75.920816334 Eh -2065.9104 eV + + +--------------------------------------------- +CAS-SCF STATES FOR BLOCK 0 MULT= 3 NROOTS= 1 +--------------------------------------------- + +ROOT 0: E= -75.9200789788 Eh + 0.98038 [ 34]: 22110 + 0.01110 [ 3]: 02112 + 0.00656 [ 29]: 21120 + + +--------------------------------------------- +CAS-SCF STATES FOR BLOCK 1 MULT= 1 NROOTS= 2 +--------------------------------------------- + +ROOT 0: E= -75.9240206749 Eh + 0.86082 [ 38]: 21210 + 0.10821 [ 44]: 22200 + 0.01788 [ 31]: 20220 + 0.00976 [ 2]: 01212 +ROOT 1: E= -75.9190867043 Eh 0.134 eV 1082.9 cm**-1 + 0.97782 [ 43]: 22110 + 0.01109 [ 5]: 02112 + 0.00920 [ 36]: 21120 + + +----------------------------- +SA-CASSCF TRANSITION ENERGIES +------------------------------ + +LOWEST ROOT (ROOT 0 ,MULT 1) = -75.924020675 Eh -2065.998 eV + +STATE ROOT MULT DE/a.u. DE/eV DE/cm**-1 + 1: 0 3 0.003942 0.107 865.1 + 2: 1 1 0.004934 0.134 1082.9 + + +-------------- +DENSITY MATRIX +-------------- + + 0 1 2 3 4 + 0 1.975936 -0.000000 -0.000000 0.000000 0.000000 + 1 -0.000000 1.766764 -0.000000 0.000000 0.000000 + 2 -0.000000 -0.000000 1.249876 0.000000 0.000000 + 3 0.000000 0.000000 0.000000 0.983003 0.000000 + 4 0.000000 0.000000 0.000000 0.000000 0.024421 +Trace of the electron density: 6.000000 +Extracting Spin-Density from 2-RDM (MULT=3) ... done +Extracting Spin-Density from 2-RDM (MULT=1) ... done + +------------------- +SPIN-DENSITY MATRIX +------------------- + + 0 1 2 3 4 + 0 0.000458 0.000028 -0.000000 0.000440 -0.017536 + 1 0.000028 0.003419 0.000000 0.040682 0.000544 + 2 -0.000000 0.000000 0.499012 -0.000000 -0.000000 + 3 0.000440 0.040682 -0.000000 0.496574 -0.000351 + 4 -0.017536 0.000544 -0.000000 -0.000351 0.000538 +Trace of the spin density: 1.000000 + +----------------- +ENERGY COMPONENTS +----------------- + +One electron energy : -116.703076084 Eh -3175.6521 eV +Two electron energy : 34.603602594 Eh 941.6119 eV +Nuclear repulsion energy : 6.178657156 Eh 168.1298 eV + ---------------- + -75.920816334 + +Kinetic energy : 75.860484578 Eh 2064.2687 eV +Potential energy : -151.781300912 Eh -4130.1792 eV +Virial ratio : -2.000795299 + ---------------- + -75.920816334 + +Core energy : -64.411899524 Eh -1752.7369 eV + + +---------------------------- +LOEWDIN REDUCED ACTIVE MOs +---------------------------- + + 0 1 2 3 4 5 + -20.63173 -1.16747 -0.79824 -0.47396 -0.32500 -0.17157 + 2.00000 2.00000 1.97594 1.76676 1.24988 0.98300 + -------- -------- -------- -------- -------- -------- + 0 O s 99.5 76.0 2.6 0.0 0.0 0.6 + 0 O pz 0.0 0.0 0.0 0.0 93.9 0.0 + 0 O px 0.0 8.9 60.8 4.1 0.0 0.3 + 0 O py 0.0 0.5 2.9 86.6 0.0 5.0 + 1 H s 0.1 4.6 29.7 0.0 0.0 0.8 + 1 H pz 0.0 0.0 0.0 0.0 6.1 0.0 + 1 H px 0.4 9.2 2.4 0.3 0.0 0.1 + 1 H py 0.0 0.5 0.1 6.2 0.0 0.1 + 2 H s 0.0 0.2 0.0 2.1 0.0 92.5 + + 6 7 8 9 10 11 + 0.68577 0.05760 0.08685 0.18972 0.19299 0.23960 + 0.02442 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 O s 7.0 0.4 0.5 2.3 0.0 3.8 + 0 O pz 0.0 0.0 0.0 0.0 89.3 0.0 + 0 O px 38.3 0.3 1.3 63.8 0.0 20.9 + 0 O py 1.7 2.4 0.2 22.8 0.0 61.1 + 1 H s 34.6 91.4 2.5 2.0 0.0 2.3 + 1 H px 9.8 1.4 0.1 0.5 0.0 0.5 + 2 H s 0.1 3.6 92.5 0.7 0.0 3.0 + 2 H pz 0.0 0.0 0.0 0.0 7.1 0.0 + + +------------------------------------------------------------- + Forming the transition density ... done in 0.0 sec +------------------------------------------------------------- +Memory for address arrays ... done +Make address arrays ... done +Memory for buffers ... done +Setting up spin-function prototypes ... (MAXOPEN=4) 2 4 6 done +Trivial cases - DOMO's ... done ( 0.0 MB) +Number of open shells ... 2 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Number of open shells ... 4 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Coupling container construction done +Memory for address arrays ... done +Make address arrays ... done +Memory for buffers ... done +Setting up spin-function prototypes ... (MAXOPEN=4) 0 2 4 6 done +Trivial cases - DOMO's ... done ( 0.0 MB) +Number of open shells ... 0 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Number of open shells ... 2 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Number of open shells ... 4 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Coupling container construction done + +-------------- +CASSCF TIMINGS +-------------- + +Total time ... 4.3 sec +Sum of individual times ... 3.9 sec ( 91.1%) + +Calculation of AO operators + F(Core) operator ... 0.0 sec ( 0.7%) + G(Act) operator ... 0.0 sec ( 0.9%) +Calculation of MO transformed quantities + J(MO) operators ... 1.7 sec ( 40.5%) + AO->MO one electron integrals ... 0.0 sec ( 0.0%) +Configuration interaction steps + CI-setup phase ... 0.2 sec ( 4.6%) + CI-solution phase ... 1.8 sec ( 42.5%) + Generation of densities ... 0.0 sec ( 0.3%) +Orbital improvement steps + Orbital gradient ... 0.0 sec ( 0.2%) + O(1) converger ... 0.0 sec ( 1.1%) +CPCM steps + Total CPCM time ... 0.0 sec ( 0.1%) +Properties ... 0.0 sec ( 0.1%) + SOC integral calculation ... 0.0 sec ( 0.0%) + SSC RMEs (incl. integrals) ... 0.0 sec ( 0.0%) + SOC RMEs ... 0.0 sec ( 0.0%) + +Maximum memory used throughout the entire CASSCF-calculation: 30.8 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +------------------------------------------------------------------------------ + ORCA PROPERTY INTEGRAL CALCULATIONS +------------------------------------------------------------------------------ + +GBWName ... ho-h_cas_aDZ_scanSA.gbw +Number of atoms ... 3 +Number of basis functions ... 47 +Max core memory ... 2000 MB + +Dipole integrals ... YES +Quadrupole integrals ... NO +Linear momentum integrals ... NO +Angular momentum integrals ... YES +Higher moments length integrals ... NO +Higher moments velocity integrals ... NO +Kinetic energy integrals ... NO +GIAO right hand sides ... NO +GIAO dipole derivative integrals ... NO +SOC integrals ... NO +EPR diamagnetic integrals (GIAO) ... NO +EPR gauge integrals ... NO +Field gradient integrals ... NO ( 0 nuclei) +Spin-dipole/Fermi contact integrals ... NO ( 0 nuclei) +Contact density integrals ... NO ( 0 nuclei) +Nucleus-orbit integrals ... NO ( 0 nuclei) +Geometric perturbations ... NO ( 3 nuclei) + +Choice of electric origin ... Center of mass +Position of electric origin ... ( -0.0800, -2.3613, -0.0080) +Choice of magnetic origin ... GIAO +Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) + +Calculating integrals ... Electric Dipole (Length) done ( 0.0 sec) +Calculating integrals ... Angular Momentum (ElOri) done ( 0.0 sec) + +Property integrals calculated in 0.0 sec + +Maximum memory used throughout the entire PROPINT-calculation: 3.7 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + ORCA-CASSCF +------------------------------------------------------------------------------- + +Setting up the integral package ... done + + +========================================== +CASSCF UV, CD spectra and dipole moments +========================================== + +---------------------------------------------------------------------------------------------------- + ABSORPTION SPECTRUM VIA TRANSITION ELECTRIC DIPOLE MOMENTS +---------------------------------------------------------------------------------------------------- + Transition Energy Energy Wavelength fosc(D2) D2 DX DY DZ + (eV) (cm-1) (nm) (au**2) (au) (au) (au) +---------------------------------------------------------------------------------------------------- + 0-1A -> 1-1A 0.134260 1082.9 9234.6 0.000000084 0.00003 -0.00000 0.00000 -0.00507 + +------------------------------------------------------------------------------------------ + CD SPECTRUM VIA TRANSITION ELECTRIC DIPOLE MOMENTS +------------------------------------------------------------------------------------------ + Transition Energy Energy Wavelength R MX MY MZ + (eV) (cm-1) (nm) (1e40*cgs) (au) (au) (au) +------------------------------------------------------------------------------------------ + 0-1A -> 1-1A 0.134260 1082.9 9234.6 0.00000 0.48019 0.10522 0.00000 +Calculating Transition_Moments ... + +-------------- +CASSCF TIMINGS +-------------- + +Total time ... 0.1 sec +Sum of individual times ... 0.1 sec ( 67.6%) + +Calculation of AO operators +Calculation of MO transformed quantities +Configuration interaction steps + CI-setup phase ... 0.1 sec ( 67.6%) +Orbital improvement steps + +Maximum memory used throughout the entire CASSCF-calculation: 28.9 MB + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -75.920816334216 +------------------------- -------------------- + + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) +Two-electron gradient (SHARK) ... done ( 0.0 sec) + +WARNING: THERE ARE 3 CONSTRAINED CARTESIAN COORDINATES + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 O : -0.000143160 0.000819405 0.000000000 + 2 H : -0.000014956 -0.000039317 -0.000000000 + 3 H : 0.000158116 -0.000780088 0.000000000 + +Difference to translation invariance: + : 0.0000000000 0.0000000000 0.0000000000 + +Difference to rotation invariance: + : -0.0000000000 0.0000000000 0.0000036145 + +Norm of the Cartesian gradient ... 0.0011520534 +RMS gradient ... 0.0003840178 +MAX gradient ... 0.0008194050 + +------- +TIMINGS +------- + +Total SCF gradient time .... 0.035 sec + +Densities .... 0.002 sec ( 5.1%) +One electron gradient .... 0.004 sec ( 11.8%) +Two electron gradient .... 0.018 sec ( 50.3%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 11.5 MB +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (2022 redundants) done +Validating the new internal coordinates .... (2022 redundants) done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 3 +Number of internal coordinates .... 3 +Current Energy .... -75.920816334 Eh +Current gradient norm .... 0.001152053 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.300 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.999895105 +Lowest eigenvalues of augmented Hessian: + -0.000000953 0.004534247 0.469023631 +Length of the computed step .... 0.014485272 +The final length of the internal step .... 0.014485272 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0083630758 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0067972016 RMS(Int)= 0.0083631874 +Imposing constraints: + Iter 0: RMS(Cart)= 0.0000000000 RMS(Int)= 0.0000000000 +CONVERGED +done +Storing new coordinates .... done +The predicted energy change is .... -0.000000476 +Previously predicted energy change .... -0.000021074 +Actually observed energy change .... -0.000016383 +Ratio of predicted to observed change .... 0.777431501 +New trust radius .... 0.450000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0000163833 0.0000050000 NO + RMS gradient 0.0000402332 0.0001000000 YES + MAX gradient 0.0000657036 0.0003000000 YES + RMS step 0.0083630758 0.0020000000 NO + MAX step 0.0144852309 0.0040000000 NO + ........................................................ + Max(Bonds) 0.0000 Max(Angles) 0.83 + Max(Dihed) 0.00 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(H 1,O 0) 0.9783 -0.000023 0.0000 0.9783 + 2. B(H 2,O 0) 2.5533 -0.000796 0.0000 2.5533 C + 3. A(H 1,O 0,H 2) 90.34 0.000066 -0.83 89.51 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 7.914 %) +Internal coordinates : 0.000 s ( 0.389 %) +B/P matrices and projection : 0.000 s ( 2.919 %) +Hessian update/contruction : 0.001 s (47.584 %) +Making the step : 0.000 s ( 0.941 %) +Converting the step to Cartesian: 0.000 s ( 0.811 %) +Storing new data : 0.000 s (16.218 %) +Checking convergence : 0.000 s ( 0.843 %) +Final printing : 0.001 s (22.283 %) +Total time : 0.003 s + +Time for energy+gradient : 12.783 s +Time for complete geometry iter : 14.099 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 9 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + O -0.065630 -1.404889 -0.004254 + H 0.888069 -1.186989 -0.004254 + H -0.613008 1.089082 -0.004254 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 O 8.0000 0 15.999 -0.124023 -2.654855 -0.008039 + 1 H 1.0000 0 1.008 1.678208 -2.243084 -0.008039 + 2 H 1.0000 0 1.008 -1.158416 2.058066 -0.008039 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + H 1 0 0 0.978275355976 0.00000000 0.00000000 + H 1 2 0 2.553333334068 89.50906879 0.00000000 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + H 1 0 0 1.848672506360 0.00000000 0.00000000 + H 1 2 0 4.825100730000 89.50906879 0.00000000 + + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021, v3 2022-2024 +------------------------------------------------------------------------------ + + +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 3 +Number of basis functions ... 47 +Number of shells ... 25 +Maximum angular momentum ... 2 +Integral batch strategy ... SHARK/LIBINT Hybrid +RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) +Printlevel ... 1 +Contraction scheme used ... PARTIAL GENERAL contraction +Prescreening option ... SCHWARTZ + Thresh ... 2.500e-11 + Tcut ... 2.500e-12 + Tpresel ... 2.500e-12 +Coulomb Range Separation ... NOT USED +Exchange Range Separation ... NOT USED +Multipole approximations ... NOT USED +Finite Nucleus Model ... NOT USED +CABS basis ... NOT available +Auxiliary Coulomb fitting basis ... NOT available +Auxiliary J/K fitting basis ... NOT available +Auxiliary Correlation fitting basis ... NOT available +Auxiliary 'external' fitting basis ... NOT available + +Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 25 +Save PGC pre-screening integrals ... done ( 0.0 sec) Dimension = 25 +Calculate PGC overlap integrals ... done ( 0.0 sec) Dimension = 19 +Calculating pre-screening integrals (ORCA) ... done ( 0.1 sec) Dimension = 19 +Check shell pair data ... done ( 0.0 sec) +Shell pair information +Shell pair cut-off parameter TPreSel ... 2.5e-12 +Total number of shell pairs ... 325 +Shell pairs after pre-screening ... 325 +Total number of primitive shell pairs ... 505 +Primitive shell pairs kept ... 479 + la=0 lb=0: 136 shell pairs + la=1 lb=0: 112 shell pairs + la=1 lb=1: 28 shell pairs + la=2 lb=0: 32 shell pairs + la=2 lb=1: 14 shell pairs + la=2 lb=2: 3 shell pairs + +Calculating one electron integrals ... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 6.179513596326 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 3.208e-03 +Time for diagonalization ... 0.000 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.001 sec +Total time needed ... 0.005 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit +Diffuse basis detected: some atoms will have their outermost + angular grid increased by 1. + +Total number of grid points ... 13609 +Total number of batches ... 214 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4536 + +--------------------- +SHARK GRID GENERATION +--------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit +Diffuse basis detected: some atoms will have their outermost + angular grid increased by 1. +Steep s-basis detected: some atoms will have their radial + grid points doubled. + +Total number of grid points ... 20168 +Total number of batches ... 317 +Average number of points per batch ... 63 +Average number of grid points per atom ... 6723 +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 0.3 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 11.4 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +Occupation numbers will be reassigned to an Aufbau configuration + **** ENERGY FILE WAS UPDATED (ho-h_cas_aDZ_scanSA.en.tmp) **** +Finished Guess after 0.3 sec +Maximum memory used throughout the entire GUESS-calculation: 3.6 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + ORCA-CASSCF +------------------------------------------------------------------------------- + +Setting up the integral package ... Building the CAS space ... done (35 configurations for Mult=3) +Building the CAS space ... done (45 configurations for Mult=1) + +SYSTEM-SPECIFIC SETTINGS: +Number of active electrons ... 6 +Number of active orbitals ... 5 +Total number of electrons ... 10 +Total number of orbitals ... 41 + +Determined orbital ranges: + Internal 0 - 1 ( 2 orbitals) + Active 2 - 6 ( 5 orbitals) + External 7 - 40 ( 34 orbitals) +Number of rotation parameters ... 248 + +CI-STEP: +CI strategy ... General CI +Number of multiplicity blocks ... 2 +BLOCK 0 WEIGHT= 0.5000 + Multiplicity ... 3 + #(Configurations) ... 35 + #(CSFs) ... 45 + #(Roots) ... 1 + ROOT=0 WEIGHT= 0.500000 + +BLOCK 1 WEIGHT= 0.5000 + Multiplicity ... 1 + #(Configurations) ... 45 + #(CSFs) ... 50 + #(Roots) ... 2 + ROOT=0 WEIGHT= 0.250000 + ROOT=1 WEIGHT= 0.250000 + + PrintLevel ... 1 + N(GuessMat) ... 2048 + MaxDim(CI) ... 10 + MaxIter(CI) ... 64 + Energy Tolerance CI ... 2.50e-09 + Residual Tolerance CI ... 2.50e-09 + Shift(CI) ... 1.00e-04 + +INTEGRAL-TRANSFORMATION-STEP: + Algorithm ... EXACT + +ORBITAL-IMPROVEMENT-STEP: + Algorithm ... SuperCI(PT) + Default Parametrization ... CAYLEY + Act-Act rotations ... depends on algorithm used + + Note: SuperCI(PT) will ignore FreezeIE, FreezeAct and FreezeGrad. In general Default settings are encouraged. + In conjunction with ShiftUp, ShiftDn or GradScaling the performance of SuperCI(PT) is less optimal. + + MaxRot ... 2.00e-01 + Max. no of vectors (DIIS) ... 15 + DThresh (cut-off) metric ... 1.00e-06 + Switch step at gradient ... 3.00e-02 + Switch step at iteration ... 50 + Switch step to ... SuperCI(PT) + +SCF-SETTINGS: + Incremental ... on + RIJCOSX approximation ... off + RI-JK approximation ... off + AO integral handling ... DIRECT + Integral Neglect Thresh ... 2.50e-11 + Primitive cutoff TCut ... 2.50e-12 + Energy convergence tolerance ... 2.50e-08 + Orbital gradient convergence ... 2.50e-04 + Max. number of iterations ... 75 + + +FINAL ORBITALS: + Active Orbitals ... natural + Internal Orbitals ... canonical + External Orbitals ... canonical + +------------------ +CAS-SCF ITERATIONS +------------------ + + +MACRO-ITERATION 1: + --- Inactive Energy E0 = -64.41091068 Eh +CI-ITERATION 0: + -75.920062462 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.924016596 0.000000000000 ( 0.00) + -75.919068637 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + + <<<<<<<<<<<<<<<<<>>>>>>>>>>>>>>>>> + +BLOCK 0 MULT= 3 NROOTS= 1 +ROOT 0: E= -75.9200624621 Eh + 0.98038 [ 34]: 22110 + 0.01110 [ 3]: 02112 + 0.00654 [ 29]: 21120 + +BLOCK 1 MULT= 1 NROOTS= 2 +ROOT 0: E= -75.9240165956 Eh + 0.86080 [ 38]: 21210 + 0.10822 [ 44]: 22200 + 0.01785 [ 31]: 20220 + 0.00976 [ 2]: 01212 +ROOT 1: E= -75.9190686371 Eh 0.135 eV 1086.0 cm**-1 + 0.97782 [ 43]: 22110 + 0.01109 [ 5]: 02112 + 0.00918 [ 36]: 21120 + + <<<<<<<<<<<<<<<<<>>>>>>>>>>>>>>>>> + + E(CAS)= -75.920802539 Eh DE= 0.000000e+00 + --- Energy gap subspaces: Ext-Act = -0.628 Act-Int = 0.369 + N(occ)= 1.97593 1.76678 1.24988 0.98298 0.02444 + ||g|| = 1.457345e-02 Max(G)= 6.772077e-03 Rot=27,2 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.002028923 Max(X)(3,1) = 0.001022638 + --- SFit(Active Orbitals) + +MACRO-ITERATION 2: + --- Inactive Energy E0 = -64.41076807 Eh +CI-ITERATION 0: + -75.920074441 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.924031978 0.000000000000 ( 0.00) + -75.919080986 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.920815461 Eh DE= -1.292215e-05 + --- Energy gap subspaces: Ext-Act = -0.628 Act-Int = 0.369 + N(occ)= 1.97593 1.76679 1.24988 0.98297 0.02444 + ||g|| = 2.880680e-03 Max(G)= 1.604378e-03 Rot=27,2 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.001166126 Max(X)(3,1) = 0.000660332 + --- SFit(Active Orbitals) + +MACRO-ITERATION 3: + --- Inactive Energy E0 = -64.41068884 Eh +CI-ITERATION 0: + -75.920074911 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.924035727 0.000000000000 ( 0.00) + -75.919081022 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.920816643 Eh DE= -1.181507e-06 + --- Energy gap subspaces: Ext-Act = -0.628 Act-Int = 0.369 + N(occ)= 1.97593 1.76680 1.24988 0.98296 0.02444 + ||g|| = 7.396170e-04 Max(G)= 3.196527e-04 Rot=27,2 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.000619896 Max(X)(3,1) = 0.000408366 + --- SFit(Active Orbitals) + +MACRO-ITERATION 4: + --- Inactive Energy E0 = -64.41058796 Eh +CI-ITERATION 0: + -75.920074800 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.924037586 0.000000000000 ( 0.00) + -75.919080367 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.920816888 Eh DE= -2.454880e-07 + --- Energy gap subspaces: Ext-Act = -0.628 Act-Int = 0.369 + N(occ)= 1.97592 1.76681 1.24988 0.98295 0.02444 + ||g|| = 2.904699e-04 Max(G)= -1.394209e-04 Rot=27,2 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.000206803 Max(X)(3,1) = 0.000155281 + --- SFit(Active Orbitals) + +MACRO-ITERATION 5: + --- Inactive Energy E0 = -64.41056343 Eh +CI-ITERATION 0: + -75.920074900 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.924037541 0.000000000000 ( 0.00) + -75.919080347 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.920816922 Eh DE= -3.373869e-08 + --- Energy gap subspaces: Ext-Act = -0.628 Act-Int = 0.369 + N(occ)= 1.97592 1.76681 1.24988 0.98295 0.02444 + ||g|| = 9.110598e-05 Max(G)= 3.372392e-05 Rot=3,1 + ---- THE CAS-SCF GRADIENT HAS CONVERGED ---- + --- FINALIZING ORBITALS --- + ---- DOING ONE FINAL ITERATION FOR PRINTING ---- + --- Canonicalize Internal Space + --- Canonicalize External Space + +MACRO-ITERATION 6: + --- Inactive Energy E0 = -64.41056343 Eh + --- All densities will be recomputed +CI-ITERATION 0: + -75.920074900 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.924037541 0.000000000000 ( 0.00) + -75.919080347 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.920816922 Eh DE= 1.021334e-10 + --- Energy gap subspaces: Ext-Act = -0.628 Act-Int = 0.369 + N(occ)= 1.97593 1.76682 1.24988 0.98295 0.02442 + ||g|| = 9.110598e-05 Max(G)= -3.372749e-05 Rot=3,1 +-------------- +CASSCF RESULTS +-------------- + +Final CASSCF energy : -75.920816922 Eh -2065.9105 eV + + +--------------------------------------------- +CAS-SCF STATES FOR BLOCK 0 MULT= 3 NROOTS= 1 +--------------------------------------------- + +ROOT 0: E= -75.9200749002 Eh + 0.98036 [ 34]: 22110 + 0.01110 [ 3]: 02112 + 0.00657 [ 29]: 21120 + + +--------------------------------------------- +CAS-SCF STATES FOR BLOCK 1 MULT= 1 NROOTS= 2 +--------------------------------------------- + +ROOT 0: E= -75.9240375411 Eh + 0.86044 [ 38]: 21210 + 0.10854 [ 44]: 22200 + 0.01793 [ 31]: 20220 + 0.00975 [ 2]: 01212 +ROOT 1: E= -75.9190803466 Eh 0.135 eV 1088.0 cm**-1 + 0.97779 [ 43]: 22110 + 0.01109 [ 5]: 02112 + 0.00922 [ 36]: 21120 + + +----------------------------- +SA-CASSCF TRANSITION ENERGIES +------------------------------ + +LOWEST ROOT (ROOT 0 ,MULT 1) = -75.924037541 Eh -2065.998 eV + +STATE ROOT MULT DE/a.u. DE/eV DE/cm**-1 + 1: 0 3 0.003963 0.108 869.7 + 2: 1 1 0.004957 0.135 1088.0 + + +-------------- +DENSITY MATRIX +-------------- + + 0 1 2 3 4 + 0 1.975934 -0.000000 0.000000 0.000000 0.000000 + 1 -0.000000 1.766816 0.000000 0.000000 -0.000000 + 2 0.000000 0.000000 1.249876 -0.000000 0.000000 + 3 0.000000 0.000000 -0.000000 0.982951 -0.000000 + 4 0.000000 -0.000000 0.000000 -0.000000 0.024423 +Trace of the electron density: 6.000000 +Extracting Spin-Density from 2-RDM (MULT=3) ... done +Extracting Spin-Density from 2-RDM (MULT=1) ... done + +------------------- +SPIN-DENSITY MATRIX +------------------- + + 0 1 2 3 4 + 0 0.000458 -0.000028 0.000000 -0.000447 0.017543 + 1 -0.000028 0.003428 -0.000000 0.040729 0.000564 + 2 0.000000 -0.000000 0.499012 0.000000 0.000000 + 3 -0.000447 0.040729 0.000000 0.496564 -0.000364 + 4 0.017543 0.000564 0.000000 -0.000364 0.000538 +Trace of the spin density: 1.000000 + +----------------- +ENERGY COMPONENTS +----------------- + +One electron energy : -116.704595408 Eh -3175.6935 eV +Two electron energy : 34.604264890 Eh 941.6299 eV +Nuclear repulsion energy : 6.179513596 Eh 168.1531 eV + ---------------- + -75.920816922 + +Kinetic energy : 75.860479398 Eh 2064.2686 eV +Potential energy : -151.781296320 Eh -4130.1790 eV +Virial ratio : -2.000795375 + ---------------- + -75.920816922 + +Core energy : -64.410563426 Eh -1752.7005 eV + + +---------------------------- +LOEWDIN REDUCED ACTIVE MOs +---------------------------- + + 0 1 2 3 4 5 + -20.63173 -1.16742 -0.79825 -0.47397 -0.32499 -0.17185 + 2.00000 2.00000 1.97593 1.76682 1.24988 0.98295 + -------- -------- -------- -------- -------- -------- + 0 O s 99.5 76.0 2.6 0.0 0.0 0.6 + 0 O pz 0.0 0.0 0.0 0.0 93.9 0.0 + 0 O px 0.0 8.8 60.4 4.5 0.0 0.3 + 0 O py 0.0 0.5 3.2 86.1 0.0 5.0 + 1 H s 0.1 4.6 29.7 0.0 0.0 0.9 + 1 H pz 0.0 0.0 0.0 0.0 6.1 0.0 + 1 H px 0.4 9.1 2.4 0.3 0.0 0.1 + 1 H py 0.0 0.5 0.1 6.2 0.0 0.1 + 2 H s 0.0 0.2 0.0 2.1 0.0 92.5 + + 6 7 8 9 10 11 + 0.68577 0.05767 0.08676 0.18975 0.19299 0.23965 + 0.02442 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 O s 7.0 0.4 0.5 2.3 0.0 3.8 + 0 O pz 0.0 0.0 0.0 0.0 89.3 0.0 + 0 O px 38.1 0.3 1.3 63.8 0.0 21.0 + 0 O py 1.9 2.5 0.2 22.9 0.0 61.2 + 1 H s 34.6 91.3 2.5 2.0 0.0 2.3 + 1 H px 9.8 1.4 0.1 0.5 0.0 0.5 + 2 H s 0.1 3.7 92.5 0.7 0.0 3.0 + 2 H pz 0.0 0.0 0.0 0.0 7.1 0.0 + + +------------------------------------------------------------- + Forming the transition density ... done in 0.0 sec +------------------------------------------------------------- +Memory for address arrays ... done +Make address arrays ... done +Memory for buffers ... done +Setting up spin-function prototypes ... (MAXOPEN=4) 2 4 6 done +Trivial cases - DOMO's ... done ( 0.0 MB) +Number of open shells ... 2 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Number of open shells ... 4 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Coupling container construction done +Memory for address arrays ... done +Make address arrays ... done +Memory for buffers ... done +Setting up spin-function prototypes ... (MAXOPEN=4) 0 2 4 6 done +Trivial cases - DOMO's ... done ( 0.0 MB) +Number of open shells ... 0 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Number of open shells ... 2 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Number of open shells ... 4 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Coupling container construction done + +-------------- +CASSCF TIMINGS +-------------- + +Total time ... 3.6 sec +Sum of individual times ... 3.2 sec ( 89.5%) + +Calculation of AO operators + F(Core) operator ... 0.1 sec ( 1.4%) + G(Act) operator ... 0.0 sec ( 1.1%) +Calculation of MO transformed quantities + J(MO) operators ... 1.5 sec ( 41.0%) + AO->MO one electron integrals ... 0.0 sec ( 0.0%) +Configuration interaction steps + CI-setup phase ... 0.2 sec ( 5.6%) + CI-solution phase ... 1.4 sec ( 39.1%) + Generation of densities ... 0.0 sec ( 0.3%) +Orbital improvement steps + Orbital gradient ... 0.0 sec ( 0.1%) + O(1) converger ... 0.0 sec ( 0.5%) +CPCM steps + Total CPCM time ... 0.0 sec ( 0.1%) +Properties ... 0.0 sec ( 0.2%) + SOC integral calculation ... 0.0 sec ( 0.0%) + SSC RMEs (incl. integrals) ... 0.0 sec ( 0.0%) + SOC RMEs ... 0.0 sec ( 0.0%) + +Maximum memory used throughout the entire CASSCF-calculation: 30.8 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +------------------------------------------------------------------------------ + ORCA PROPERTY INTEGRAL CALCULATIONS +------------------------------------------------------------------------------ + +GBWName ... ho-h_cas_aDZ_scanSA.gbw +Number of atoms ... 3 +Number of basis functions ... 47 +Max core memory ... 2000 MB + +Dipole integrals ... YES +Quadrupole integrals ... NO +Linear momentum integrals ... NO +Angular momentum integrals ... YES +Higher moments length integrals ... NO +Higher moments velocity integrals ... NO +Kinetic energy integrals ... NO +GIAO right hand sides ... NO +GIAO dipole derivative integrals ... NO +SOC integrals ... NO +EPR diamagnetic integrals (GIAO) ... NO +EPR gauge integrals ... NO +Field gradient integrals ... NO ( 0 nuclei) +Spin-dipole/Fermi contact integrals ... NO ( 0 nuclei) +Contact density integrals ... NO ( 0 nuclei) +Nucleus-orbit integrals ... NO ( 0 nuclei) +Geometric perturbations ... NO ( 3 nuclei) + +Choice of electric origin ... Center of mass +Position of electric origin ... ( -0.0811, -2.3681, -0.0080) +Choice of magnetic origin ... GIAO +Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) + +Calculating integrals ... Electric Dipole (Length) done ( 0.0 sec) +Calculating integrals ... Angular Momentum (ElOri) done ( 0.0 sec) + +Property integrals calculated in 0.0 sec + +Maximum memory used throughout the entire PROPINT-calculation: 3.7 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + ORCA-CASSCF +------------------------------------------------------------------------------- + +Setting up the integral package ... done + + +========================================== +CASSCF UV, CD spectra and dipole moments +========================================== + +---------------------------------------------------------------------------------------------------- + ABSORPTION SPECTRUM VIA TRANSITION ELECTRIC DIPOLE MOMENTS +---------------------------------------------------------------------------------------------------- + Transition Energy Energy Wavelength fosc(D2) D2 DX DY DZ + (eV) (cm-1) (nm) (au**2) (au) (au) (au) +---------------------------------------------------------------------------------------------------- + 0-1A -> 1-1A 0.134892 1088.0 9191.4 0.000000096 0.00003 0.00000 -0.00000 -0.00539 + +------------------------------------------------------------------------------------------ + CD SPECTRUM VIA TRANSITION ELECTRIC DIPOLE MOMENTS +------------------------------------------------------------------------------------------ + Transition Energy Energy Wavelength R MX MY MZ + (eV) (cm-1) (nm) (1e40*cgs) (au) (au) (au) +------------------------------------------------------------------------------------------ + 0-1A -> 1-1A 0.134892 1088.0 9191.4 -0.00000 0.47892 0.11088 -0.00000 +Calculating Transition_Moments ... + +-------------- +CASSCF TIMINGS +-------------- + +Total time ... 0.1 sec +Sum of individual times ... 0.1 sec ( 66.5%) + +Calculation of AO operators +Calculation of MO transformed quantities +Configuration interaction steps + CI-setup phase ... 0.1 sec ( 66.5%) +Orbital improvement steps + +Maximum memory used throughout the entire CASSCF-calculation: 29.1 MB + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -75.920816921993 +------------------------- -------------------- + + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) +Two-electron gradient (SHARK) ... done ( 0.0 sec) + +WARNING: THERE ARE 3 CONSTRAINED CARTESIAN COORDINATES + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 O : -0.000164794 0.000784059 0.000000000 + 2 H : -0.000003854 -0.000005684 0.000000000 + 3 H : 0.000168648 -0.000778375 0.000000000 + +Difference to translation invariance: + : 0.0000000000 0.0000000000 0.0000000000 + +Difference to rotation invariance: + : -0.0000000000 -0.0000000000 0.0000016629 + +Norm of the Cartesian gradient ... 0.0011297185 +RMS gradient ... 0.0003765728 +MAX gradient ... 0.0007840594 + +------- +TIMINGS +------- + +Total SCF gradient time .... 0.036 sec + +Densities .... 0.002 sec ( 4.3%) +One electron gradient .... 0.004 sec ( 11.5%) +Two electron gradient .... 0.019 sec ( 52.0%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 11.5 MB +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (2022 redundants) done +Validating the new internal coordinates .... (2022 redundants) done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 3 +Number of internal coordinates .... 3 +Current Energy .... -75.920816922 Eh +Current gradient norm .... 0.001129718 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.450 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.999997446 +Lowest eigenvalues of augmented Hessian: + -0.000000020 0.003923366 0.468852283 +Length of the computed step .... 0.002260017 +The final length of the internal step .... 0.002260017 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0013048216 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0010628500 RMS(Int)= 0.0013048249 +Imposing constraints: + Iter 0: RMS(Cart)= 0.0000000000 RMS(Int)= 0.0000000000 +CONVERGED +done +Storing new coordinates .... done +The predicted energy change is .... -0.000000010 +Previously predicted energy change .... -0.000000476 +Actually observed energy change .... -0.000000588 +Ratio of predicted to observed change .... 1.233871285 +New trust radius .... 0.675000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0000005878 0.0000050000 YES + RMS gradient 0.0000059277 0.0001000000 YES + MAX gradient 0.0000088682 0.0003000000 YES + RMS step 0.0013048216 0.0020000000 YES + MAX step 0.0022599932 0.0040000000 YES + ........................................................ + Max(Bonds) 0.0000 Max(Angles) 0.13 + Max(Dihed) 0.00 Max(Improp) 0.00 + --------------------------------------------------------------------- + + ***********************HURRAY******************** + *** THE OPTIMIZATION HAS CONVERGED *** + ************************************************* + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + + --- Optimized Parameters --- + (Angstroem and degrees) + + Definition OldVal dE/dq Step FinalVal + ---------------------------------------------------------------------------- + 1. B(H 1,O 0) 0.9783 -0.000005 0.0000 0.9783 + 2. B(H 2,O 0) 2.5533 -0.000796 -0.0000 2.5533 C + 3. A(H 1,O 0,H 2) 89.51 0.000009 -0.13 89.38 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 8.069 %) +Internal coordinates : 0.000 s ( 0.405 %) +B/P matrices and projection : 0.000 s ( 3.781 %) +Hessian update/contruction : 0.001 s (47.839 %) +Making the step : 0.000 s ( 1.080 %) +Converting the step to Cartesian: 0.000 s ( 0.878 %) +Storing new data : 0.001 s (17.893 %) +Checking convergence : 0.000 s ( 0.236 %) +Final printing : 0.001 s (19.750 %) +Total time : 0.003 s + ******************************************************* + *** FINAL ENERGY EVALUATION AT THE STATIONARY POINT *** + *** (AFTER 9 CYCLES) *** + ******************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + O -0.065727 -1.405568 -0.004254 + H 0.887546 -1.185787 -0.004254 + H -0.612387 1.088559 -0.004254 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 O 8.0000 0 15.999 -0.124206 -2.656139 -0.008039 + 1 H 1.0000 0 1.008 1.677219 -2.240812 -0.008039 + 2 H 1.0000 0 1.008 -1.157245 2.057079 -0.008039 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + H 1 0 0 0.978280871839 0.00000000 0.00000000 + H 1 2 0 2.553333334068 89.37958072 0.00000000 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + H 1 0 0 1.848682929830 0.00000000 0.00000000 + H 1 2 0 4.825100730000 89.37958072 0.00000000 + +--------------------- +BASIS SET INFORMATION +--------------------- +There are 2 groups of distinct atoms + + Group 1 Type O : 18s5p2d contracted to 4s3p2d pattern {8811/311/11} + Group 2 Type H : 5s2p contracted to 3s2p pattern {311/11} + +Atom 0O basis set group => 1 +Atom 1H basis set group => 2 +Atom 2H basis set group => 2 + +------------------------- +BASIS SET IN INPUT FORMAT +------------------------- + + # Basis set for element : H + NewGTO H + S 3 + 1 13.0100000000 0.0334987264 + 2 1.9620000000 0.2348008012 + 3 0.4446000000 0.8136829579 + S 1 + 1 0.1220000000 1.0000000000 + S 1 + 1 0.0297400000 1.0000000000 + P 1 + 1 0.7270000000 1.0000000000 + P 1 + 1 0.1410000000 1.0000000000 + end; + + # Basis set for element : O + NewGTO O + S 8 + 1 11720.0000000000 0.0007096459 + 2 1759.0000000000 0.0054672723 + 3 400.8000000000 0.0278231186 + 4 113.7000000000 0.1047477397 + 5 37.0300000000 0.2829208464 + 6 13.2700000000 0.4484952387 + 7 5.0250000000 0.2708168852 + 8 1.0130000000 0.0154502916 + S 8 + 1 11720.0000000000 -0.0003144434 + 2 1759.0000000000 -0.0024821377 + 3 400.8000000000 -0.0123163554 + 4 113.7000000000 -0.0505389173 + 5 37.0300000000 -0.1393849033 + 6 13.2700000000 -0.3250774948 + 7 5.0250000000 -0.2298483076 + 8 1.0130000000 1.0953793468 + S 1 + 1 0.3023000000 1.0000000000 + S 1 + 1 0.0789600000 1.0000000000 + P 3 + 1 17.7000000000 0.0626791663 + 2 3.8540000000 0.3335365659 + 3 1.0460000000 0.7412396416 + P 1 + 1 0.2753000000 1.0000000000 + P 1 + 1 0.0685600000 1.0000000000 + D 1 + 1 1.1850000000 1.0000000000 + D 1 + 1 0.3320000000 1.0000000000 + end; + + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA STARTUP CALCULATIONS +------------------------------------------------------------------------------ +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021, v3 2022-2024 +------------------------------------------------------------------------------ + + +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 3 +Number of basis functions ... 47 +Number of shells ... 25 +Maximum angular momentum ... 2 +Integral batch strategy ... SHARK/LIBINT Hybrid +RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) +Printlevel ... 1 +Contraction scheme used ... PARTIAL GENERAL contraction +Prescreening option ... SCHWARTZ + Thresh ... 2.500e-11 + Tcut ... 2.500e-12 + Tpresel ... 2.500e-12 +Coulomb Range Separation ... NOT USED +Exchange Range Separation ... NOT USED +Multipole approximations ... NOT USED +Finite Nucleus Model ... NOT USED +CABS basis ... NOT available +Auxiliary Coulomb fitting basis ... NOT available +Auxiliary J/K fitting basis ... NOT available +Auxiliary Correlation fitting basis ... NOT available +Auxiliary 'external' fitting basis ... NOT available + +Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 25 +Save PGC pre-screening integrals ... done ( 0.0 sec) Dimension = 25 +Calculate PGC overlap integrals ... done ( 0.0 sec) Dimension = 19 +Calculating pre-screening integrals (ORCA) ... done ( 0.1 sec) Dimension = 19 +Check shell pair data ... done ( 0.0 sec) +Shell pair information +Shell pair cut-off parameter TPreSel ... 2.5e-12 +Total number of shell pairs ... 325 +Shell pairs after pre-screening ... 325 +Total number of primitive shell pairs ... 505 +Primitive shell pairs kept ... 479 + la=0 lb=0: 136 shell pairs + la=1 lb=0: 112 shell pairs + la=1 lb=1: 28 shell pairs + la=2 lb=0: 32 shell pairs + la=2 lb=1: 14 shell pairs + la=2 lb=2: 3 shell pairs + +Calculating one electron integrals ... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 6.179636610380 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 3.209e-03 +Time for diagonalization ... 0.001 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.001 sec +Total time needed ... 0.005 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit +Diffuse basis detected: some atoms will have their outermost + angular grid increased by 1. + +Total number of grid points ... 13609 +Total number of batches ... 214 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4536 + +--------------------- +SHARK GRID GENERATION +--------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit +Diffuse basis detected: some atoms will have their outermost + angular grid increased by 1. +Steep s-basis detected: some atoms will have their radial + grid points doubled. + +Total number of grid points ... 20168 +Total number of batches ... 317 +Average number of points per batch ... 63 +Average number of grid points per atom ... 6723 +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 0.3 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 11.4 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + ORCA GUESS + Start orbitals & Density for SCF / CASSCF +------------------------------------------------------------------------------- + +------------ +SCF SETTINGS +------------ +Hamiltonian: + Ab initio Hamiltonian Method .... Hartree-Fock(GTOs) + + +General Settings: + Integral files IntName .... ho-h_cas_aDZ_scanSA + Hartree-Fock type HFTyp .... CASSCF + Total Charge Charge .... 0 + Multiplicity Mult .... 1 + Number of Electrons NEL .... 10 + Basis Dimension Dim .... 41 + Nuclear Repulsion ENuc .... 6.1796366104 Eh + +--------------------- +INITIAL GUESS: MOREAD +--------------------- +Guess MOs are being read from file: ho-h_cas_aDZ_scanSA.gbw +Input Geometry matches current geometry (good) +Input basis set matches current basis set (good) +Occupation numbers will be reassigned to an Aufbau configuration +MOs were renormalized +Gram-Schmidt orthogonalization of all MOs with pivot on actives + ------------------ + INITIAL GUESS DONE ( 0.0 sec) + ------------------ + **** ENERGY FILE WAS UPDATED (ho-h_cas_aDZ_scanSA.en.tmp) **** +Finished Guess after 0.3 sec +Maximum memory used throughout the entire GUESS-calculation: 3.6 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + ORCA-CASSCF +------------------------------------------------------------------------------- + +Setting up the integral package ... Building the CAS space ... done (35 configurations for Mult=3) +Building the CAS space ... done (45 configurations for Mult=1) + +SYSTEM-SPECIFIC SETTINGS: +Number of active electrons ... 6 +Number of active orbitals ... 5 +Total number of electrons ... 10 +Total number of orbitals ... 41 + +Determined orbital ranges: + Internal 0 - 1 ( 2 orbitals) + Active 2 - 6 ( 5 orbitals) + External 7 - 40 ( 34 orbitals) +Number of rotation parameters ... 248 + +CI-STEP: +CI strategy ... General CI +Number of multiplicity blocks ... 2 +BLOCK 0 WEIGHT= 0.5000 + Multiplicity ... 3 + #(Configurations) ... 35 + #(CSFs) ... 45 + #(Roots) ... 1 + ROOT=0 WEIGHT= 0.500000 + +BLOCK 1 WEIGHT= 0.5000 + Multiplicity ... 1 + #(Configurations) ... 45 + #(CSFs) ... 50 + #(Roots) ... 2 + ROOT=0 WEIGHT= 0.250000 + ROOT=1 WEIGHT= 0.250000 + + PrintLevel ... 1 + N(GuessMat) ... 2048 + MaxDim(CI) ... 10 + MaxIter(CI) ... 64 + Energy Tolerance CI ... 2.50e-09 + Residual Tolerance CI ... 2.50e-09 + Shift(CI) ... 1.00e-04 + +INTEGRAL-TRANSFORMATION-STEP: + Algorithm ... EXACT + +ORBITAL-IMPROVEMENT-STEP: + Algorithm ... SuperCI(PT) + Default Parametrization ... CAYLEY + Act-Act rotations ... depends on algorithm used + + Note: SuperCI(PT) will ignore FreezeIE, FreezeAct and FreezeGrad. In general Default settings are encouraged. + In conjunction with ShiftUp, ShiftDn or GradScaling the performance of SuperCI(PT) is less optimal. + + MaxRot ... 2.00e-01 + Max. no of vectors (DIIS) ... 15 + DThresh (cut-off) metric ... 1.00e-06 + Switch step at gradient ... 3.00e-02 + Switch step at iteration ... 50 + Switch step to ... SuperCI(PT) + +SCF-SETTINGS: + Incremental ... on + RIJCOSX approximation ... off + RI-JK approximation ... off + AO integral handling ... DIRECT + Integral Neglect Thresh ... 2.50e-11 + Primitive cutoff TCut ... 2.50e-12 + Energy convergence tolerance ... 2.50e-08 + Orbital gradient convergence ... 2.50e-04 + Max. number of iterations ... 75 + + +FINAL ORBITALS: + Active Orbitals ... natural + Internal Orbitals ... canonical + External Orbitals ... canonical + +------------------ +CAS-SCF ITERATIONS +------------------ + + +MACRO-ITERATION 1: + --- Inactive Energy E0 = -64.41041414 Eh +CI-ITERATION 0: + -75.920074197 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.924038534 0.000000000000 ( 0.00) + -75.919079398 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + + <<<<<<<<<<<<<<<<<>>>>>>>>>>>>>>>>> + +BLOCK 0 MULT= 3 NROOTS= 1 +ROOT 0: E= -75.9200741966 Eh + 0.98036 [ 34]: 22110 + 0.01110 [ 3]: 02112 + 0.00657 [ 29]: 21120 + +BLOCK 1 MULT= 1 NROOTS= 2 +ROOT 0: E= -75.9240385336 Eh + 0.86044 [ 38]: 21210 + 0.10854 [ 44]: 22200 + 0.01793 [ 31]: 20220 + 0.00975 [ 2]: 01212 +ROOT 1: E= -75.9190793982 Eh 0.135 eV 1088.4 cm**-1 + 0.97780 [ 43]: 22110 + 0.01109 [ 5]: 02112 + 0.00922 [ 36]: 21120 + + <<<<<<<<<<<<<<<<<>>>>>>>>>>>>>>>>> + + E(CAS)= -75.920816581 Eh DE= 0.000000e+00 + --- Energy gap subspaces: Ext-Act = -0.628 Act-Int = 0.369 + N(occ)= 1.97593 1.76682 1.24988 0.98295 0.02442 + ||g|| = 2.240877e-03 Max(G)= -1.020842e-03 Rot=27,2 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.000349865 Max(X)(3,1) = -0.000225791 + --- SFit(Active Orbitals) + +MACRO-ITERATION 2: + --- Inactive Energy E0 = -64.41039054 Eh +CI-ITERATION 0: + -75.920074369 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.924039162 0.000000000000 ( 0.00) + -75.919079673 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.920816893 Eh DE= -3.121006e-07 + --- Energy gap subspaces: Ext-Act = -0.628 Act-Int = 0.369 + N(occ)= 1.97593 1.76682 1.24988 0.98295 0.02442 + ||g|| = 4.250965e-04 Max(G)= -2.321709e-04 Rot=27,2 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.000208888 Max(X)(3,1) = -0.000149400 + --- SFit(Active Orbitals) + +MACRO-ITERATION 3: + --- Inactive Energy E0 = -64.41038163 Eh +CI-ITERATION 0: + -75.920074321 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.924039489 0.000000000000 ( 0.00) + -75.919079576 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.920816927 Eh DE= -3.346229e-08 + --- Energy gap subspaces: Ext-Act = -0.628 Act-Int = 0.369 + N(occ)= 1.97593 1.76682 1.24988 0.98294 0.02442 + ||g|| = 1.009748e-04 Max(G)= -5.578157e-05 Rot=3,1 + ---- THE CAS-SCF GRADIENT HAS CONVERGED ---- + --- FINALIZING ORBITALS --- + ---- DOING ONE FINAL ITERATION FOR PRINTING ---- + --- Canonicalize Internal Space + --- Canonicalize External Space + +MACRO-ITERATION 4: + --- Inactive Energy E0 = -64.41038163 Eh + --- All densities will be recomputed +CI-ITERATION 0: + -75.920074321 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.924039489 0.000000000000 ( 0.00) + -75.919079576 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.920816927 Eh DE= 1.278977e-13 + --- Energy gap subspaces: Ext-Act = -0.628 Act-Int = 0.369 + N(occ)= 1.97593 1.76682 1.24988 0.98294 0.02442 + ||g|| = 1.009748e-04 Max(G)= 5.578360e-05 Rot=3,1 +-------------- +CASSCF RESULTS +-------------- + +Final CASSCF energy : -75.920816927 Eh -2065.9105 eV + +---------------- +ORBITAL ENERGIES +---------------- + + NO OCC E(Eh) E(eV) + 0 2.0000 -20.631726 -561.4178 + 1 2.0000 -1.167419 -31.7671 + 2 1.9759 -0.798249 -21.7215 + 3 1.7668 -0.473970 -12.8974 + 4 1.2499 -0.324986 -8.8433 + 5 0.9829 -0.171897 -4.6776 + 6 0.0244 0.685760 18.6605 + 7 0.0000 0.057679 1.5695 + 8 0.0000 0.086751 2.3606 + 9 0.0000 0.189754 5.1635 + 10 0.0000 0.192984 5.2514 + 11 0.0000 0.239656 6.5214 + 12 0.0000 0.286650 7.8001 + 13 0.0000 0.310205 8.4411 + 14 0.0000 0.333283 9.0691 + 15 0.0000 0.393363 10.7040 + 16 0.0000 0.424649 11.5553 + 17 0.0000 0.461226 12.5506 + 18 0.0000 0.483277 13.1506 + 19 0.0000 0.762143 20.7390 + 20 0.0000 0.817664 22.2498 + 21 0.0000 0.992792 27.0153 + 22 0.0000 1.108770 30.1712 + 23 0.0000 1.111023 30.2325 + 24 0.0000 1.136112 30.9152 + 25 0.0000 1.259591 34.2752 + 26 0.0000 1.397478 38.0273 + 27 0.0000 1.437971 39.1292 + 28 0.0000 1.672883 45.5215 + 29 0.0000 1.821493 49.5653 + 30 0.0000 1.828411 49.7536 + 31 0.0000 1.892437 51.4958 + 32 0.0000 2.018100 54.9153 + 33 0.0000 2.051752 55.8310 + 34 0.0000 2.429054 66.0979 + 35 0.0000 2.776354 75.5484 + 36 0.0000 3.543181 96.4149 + 37 0.0000 3.608465 98.1913 + 38 0.0000 3.642365 99.1138 + 39 0.0000 3.658760 99.5599 + 40 0.0000 4.079503 111.0089 + + +--------------------------------------------- +CAS-SCF STATES FOR BLOCK 0 MULT= 3 NROOTS= 1 +--------------------------------------------- + +ROOT 0: E= -75.9200743213 Eh + 0.98036 [ 34]: 22110 + 0.01110 [ 3]: 02112 + 0.00657 [ 29]: 21120 + + +--------------------------------------------- +CAS-SCF STATES FOR BLOCK 1 MULT= 1 NROOTS= 2 +--------------------------------------------- + +ROOT 0: E= -75.9240394892 Eh + 0.86038 [ 38]: 21210 + 0.10859 [ 44]: 22200 + 0.01794 [ 31]: 20220 + 0.00975 [ 2]: 01212 +ROOT 1: E= -75.9190795756 Eh 0.135 eV 1088.6 cm**-1 + 0.97779 [ 43]: 22110 + 0.01109 [ 5]: 02112 + 0.00923 [ 36]: 21120 + + +----------------------------- +SA-CASSCF TRANSITION ENERGIES +------------------------------ + +LOWEST ROOT (ROOT 0 ,MULT 1) = -75.924039489 Eh -2065.998 eV + +STATE ROOT MULT DE/a.u. DE/eV DE/cm**-1 + 1: 0 3 0.003965 0.108 870.3 + 2: 1 1 0.004960 0.135 1088.6 + + +-------------- +DENSITY MATRIX +-------------- + + 0 1 2 3 4 + 0 1.975933 0.000000 0.000000 -0.000000 0.000000 + 1 0.000000 1.766823 0.000000 0.000000 -0.000000 + 2 0.000000 0.000000 1.249876 -0.000000 -0.000000 + 3 -0.000000 0.000000 -0.000000 0.982944 -0.000000 + 4 0.000000 -0.000000 -0.000000 -0.000000 0.024424 +Trace of the electron density: 6.000000 +Extracting Spin-Density from 2-RDM (MULT=3) ... done +Extracting Spin-Density from 2-RDM (MULT=1) ... done + +------------------- +SPIN-DENSITY MATRIX +------------------- + + 0 1 2 3 4 + 0 0.000458 -0.000028 -0.000000 -0.000447 0.017544 + 1 -0.000028 0.003429 -0.000000 0.040736 0.000565 + 2 -0.000000 -0.000000 0.499012 0.000000 0.000000 + 3 -0.000447 0.040736 0.000000 0.496563 -0.000366 + 4 0.017544 0.000565 0.000000 -0.000366 0.000538 +Trace of the spin density: 1.000000 + +----------------- +ENERGY COMPONENTS +----------------- + +One electron energy : -116.704804169 Eh -3175.6992 eV +Two electron energy : 34.604350631 Eh 941.6323 eV +Nuclear repulsion energy : 6.179636610 Eh 168.1565 eV + ---------------- + -75.920816927 + +Kinetic energy : 75.860467125 Eh 2064.2683 eV +Potential energy : -151.781284051 Eh -4130.1787 eV +Virial ratio : -2.000795537 + ---------------- + -75.920816927 + +Core energy : -64.410381634 Eh -1752.6956 eV + + +---------------------------- +LOEWDIN ORBITAL-COMPOSITIONS +---------------------------- + + 0 1 2 3 4 5 + -20.63173 -1.16742 -0.79825 -0.47397 -0.32499 -0.17190 + 2.00000 2.00000 1.97593 1.76682 1.24988 0.98294 + -------- -------- -------- -------- -------- -------- + 0 O s 99.5 76.0 2.6 0.0 0.0 0.6 + 0 O pz 0.0 0.0 0.0 0.0 93.9 0.0 + 0 O px 0.0 8.8 60.4 4.6 0.0 0.3 + 0 O py 0.0 0.5 3.3 86.0 0.0 5.0 + 0 O dz2 0.0 0.0 0.4 0.0 0.0 0.1 + 0 O dx2y2 0.0 0.0 0.8 0.0 0.0 0.2 + 0 O dxy 0.0 0.0 0.2 0.0 0.0 0.0 + 1 H s 0.1 4.6 29.7 0.0 0.0 0.9 + 1 H pz 0.0 0.0 0.0 0.0 6.1 0.0 + 1 H px 0.4 9.1 2.4 0.3 0.0 0.1 + 1 H py 0.0 0.5 0.1 6.2 0.0 0.1 + 2 H s 0.0 0.2 0.0 2.1 0.0 92.5 + 2 H py 0.0 0.2 0.0 0.7 0.0 0.4 + + 6 7 8 9 10 11 + 0.68576 0.05768 0.08675 0.18975 0.19298 0.23966 + 0.02442 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 O s 7.0 0.4 0.5 2.3 0.0 3.8 + 0 O pz 0.0 0.0 0.0 0.0 89.3 0.0 + 0 O px 38.1 0.3 1.3 63.8 0.0 21.0 + 0 O py 2.0 2.5 0.2 22.9 0.0 61.2 + 0 O dz2 2.1 0.1 0.0 1.0 0.0 0.0 + 0 O dxz 0.0 0.0 0.0 0.0 0.2 0.0 + 0 O dx2y2 4.7 0.0 0.0 0.5 0.0 2.1 + 0 O dxy 1.1 0.0 0.0 0.3 0.0 0.0 + 1 H s 34.6 91.3 2.6 2.1 0.0 2.3 + 1 H pz 0.0 0.0 0.0 0.0 3.4 0.0 + 1 H px 9.8 1.4 0.1 0.5 0.0 0.5 + 1 H py 0.5 0.0 0.0 0.3 0.0 2.9 + 2 H s 0.1 3.7 92.4 0.7 0.0 3.0 + 2 H pz 0.0 0.0 0.0 0.0 7.1 0.0 + 2 H px 0.0 0.1 0.4 4.2 0.0 0.7 + 2 H py 0.0 0.2 2.5 1.5 0.0 2.6 + + 12 13 14 15 16 17 + 0.28665 0.31020 0.33328 0.39336 0.42465 0.46123 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 O s 73.9 0.4 0.0 0.0 10.0 2.3 + 0 O pz 0.0 0.0 7.0 6.6 0.0 0.0 + 0 O px 2.2 3.4 0.0 0.0 4.0 1.5 + 0 O py 3.5 1.8 0.0 0.0 3.7 3.0 + 0 O dz2 2.2 0.1 0.0 0.0 1.6 0.1 + 0 O dxz 0.0 0.0 0.0 8.2 0.0 0.0 + 0 O dyz 0.0 0.0 1.3 0.5 0.0 0.0 + 0 O dx2y2 0.3 0.4 0.0 0.0 3.0 0.7 + 0 O dxy 0.4 2.4 0.0 0.0 0.0 4.5 + 1 H s 1.4 0.1 0.0 0.0 0.4 0.1 + 1 H pz 0.0 0.0 0.1 84.7 0.0 0.0 + 1 H px 0.1 1.4 0.0 0.0 5.8 3.1 + 1 H py 0.0 20.4 0.0 0.0 5.1 58.2 + 2 H s 2.1 0.1 0.0 0.0 2.5 0.9 + 2 H pz 0.0 0.0 91.6 0.1 0.0 0.0 + 2 H px 0.0 69.0 0.0 0.0 0.6 21.8 + 2 H py 13.9 0.5 0.0 0.0 63.2 3.8 + + 18 19 20 21 22 23 + 0.48328 0.76214 0.81766 0.99279 1.10877 1.11102 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 O s 5.1 4.4 0.4 0.0 1.3 0.0 + 0 O pz 0.0 0.0 0.0 0.1 0.0 4.9 + 0 O px 2.0 2.5 0.6 0.0 1.2 0.0 + 0 O py 0.8 1.0 0.8 0.0 6.7 0.0 + 0 O dz2 1.7 0.9 15.4 0.0 51.7 0.0 + 0 O dxz 0.0 0.0 0.0 6.9 0.0 75.4 + 0 O dyz 0.0 0.0 0.0 91.6 0.0 5.9 + 0 O dx2y2 0.2 10.6 0.3 0.0 16.6 0.0 + 0 O dxy 0.6 2.7 1.0 0.0 8.0 0.0 + 1 H s 6.4 62.4 11.7 0.0 1.0 0.0 + 1 H pz 0.0 0.0 0.0 0.0 0.0 13.7 + 1 H px 73.2 1.3 0.3 0.0 0.7 0.0 + 1 H py 0.4 0.0 0.2 0.0 3.6 0.0 + 2 H s 1.3 13.5 68.5 0.0 7.4 0.0 + 2 H pz 0.0 0.0 0.0 1.3 0.0 0.0 + 2 H px 2.7 0.1 0.1 0.0 0.3 0.0 + 2 H py 5.6 0.6 0.7 0.0 1.4 0.0 + + 24 25 26 27 28 29 + 1.13611 1.25959 1.39748 1.43797 1.67288 1.82149 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 O s 0.6 3.5 0.0 0.4 27.6 0.0 + 0 O pz 0.0 0.0 94.8 0.0 0.0 0.1 + 0 O px 0.8 30.6 0.0 2.9 31.6 0.0 + 0 O py 0.3 0.2 0.0 88.3 1.3 0.0 + 0 O dz2 14.4 2.1 0.0 0.4 5.3 0.0 + 0 O dxz 0.0 0.0 2.0 0.0 0.0 0.0 + 0 O dyz 0.0 0.0 0.1 0.0 0.0 0.2 + 0 O dx2y2 4.8 38.3 0.0 1.9 11.0 0.0 + 0 O dxy 60.5 9.4 0.0 0.1 2.4 0.0 + 1 H s 0.5 11.9 0.0 0.1 15.4 0.0 + 1 H pz 0.0 0.0 3.1 0.0 0.0 0.0 + 1 H px 1.3 2.2 0.0 0.1 4.7 0.0 + 1 H py 10.0 0.1 0.0 3.1 0.0 0.0 + 2 H s 5.2 1.2 0.0 1.7 0.0 0.0 + 2 H pz 0.0 0.0 0.0 0.0 0.0 99.7 + 2 H px 0.0 0.0 0.0 0.1 0.3 0.0 + 2 H py 1.5 0.6 0.0 0.9 0.4 0.0 + + 30 31 32 33 34 35 + 1.82841 1.89244 2.01810 2.05175 2.42905 2.77635 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 O s 0.1 1.2 0.0 0.1 24.5 42.1 + 0 O pz 0.0 0.0 3.2 0.0 0.0 0.0 + 0 O px 0.1 0.1 0.0 0.1 5.1 9.0 + 0 O py 0.3 0.3 0.0 3.2 0.3 0.4 + 0 O dz2 0.0 0.0 0.0 0.1 0.5 8.4 + 0 O dxz 0.0 0.0 9.5 0.0 0.0 0.0 + 0 O dyz 0.0 0.0 0.5 0.0 0.0 0.0 + 0 O dx2y2 0.1 0.0 0.0 1.9 1.8 17.4 + 0 O dxy 0.0 0.2 0.0 7.9 0.4 3.9 + 1 H s 0.0 0.1 0.0 0.0 0.3 12.8 + 1 H pz 0.0 0.0 86.7 0.0 0.0 0.0 + 1 H px 0.0 0.1 0.0 3.5 64.0 5.3 + 1 H py 0.4 1.7 0.0 80.3 2.8 0.4 + 2 H s 0.0 0.6 0.0 0.1 0.0 0.0 + 2 H px 92.0 7.3 0.0 0.1 0.0 0.1 + 2 H py 7.1 88.5 0.0 2.6 0.1 0.2 + + 36 37 38 39 40 + 3.54318 3.60846 3.64237 3.65876 4.07950 + 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- + 0 O s 0.0 0.4 0.0 0.0 9.1 + 0 O pz 0.0 0.0 0.2 0.0 0.0 + 0 O px 0.0 0.0 0.0 0.0 3.6 + 0 O py 0.0 0.1 0.0 0.2 0.2 + 0 O dz2 0.0 76.7 0.0 0.1 14.5 + 0 O dxz 6.4 0.0 91.3 0.0 0.0 + 0 O dyz 93.5 0.0 6.3 0.0 0.0 + 0 O dx2y2 0.0 16.7 0.0 19.2 46.4 + 0 O dxy 0.0 5.5 0.0 78.2 10.4 + 1 H s 0.0 0.0 0.0 0.0 7.3 + 1 H pz 0.0 0.0 2.2 0.0 0.0 + 1 H px 0.0 0.0 0.0 0.1 8.0 + 1 H py 0.0 0.0 0.0 2.2 0.4 + 2 H s 0.0 0.3 0.0 0.0 0.0 + 2 H py 0.0 0.1 0.0 0.0 0.0 + +---------------------------- +LOEWDIN REDUCED ACTIVE MOs +---------------------------- + + 0 1 2 3 4 5 + -20.63173 -1.16742 -0.79825 -0.47397 -0.32499 -0.17190 + 2.00000 2.00000 1.97593 1.76682 1.24988 0.98294 + -------- -------- -------- -------- -------- -------- + 0 O s 99.5 76.0 2.6 0.0 0.0 0.6 + 0 O pz 0.0 0.0 0.0 0.0 93.9 0.0 + 0 O px 0.0 8.8 60.4 4.6 0.0 0.3 + 0 O py 0.0 0.5 3.3 86.0 0.0 5.0 + 1 H s 0.1 4.6 29.7 0.0 0.0 0.9 + 1 H pz 0.0 0.0 0.0 0.0 6.1 0.0 + 1 H px 0.4 9.1 2.4 0.3 0.0 0.1 + 1 H py 0.0 0.5 0.1 6.2 0.0 0.1 + 2 H s 0.0 0.2 0.0 2.1 0.0 92.5 + + 6 7 8 9 10 11 + 0.68576 0.05768 0.08675 0.18975 0.19298 0.23966 + 0.02442 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 O s 7.0 0.4 0.5 2.3 0.0 3.8 + 0 O pz 0.0 0.0 0.0 0.0 89.3 0.0 + 0 O px 38.1 0.3 1.3 63.8 0.0 21.0 + 0 O py 2.0 2.5 0.2 22.9 0.0 61.2 + 1 H s 34.6 91.3 2.6 2.1 0.0 2.3 + 1 H px 9.8 1.4 0.1 0.5 0.0 0.5 + 2 H s 0.1 3.7 92.4 0.7 0.0 3.0 + 2 H pz 0.0 0.0 0.0 0.0 7.1 0.0 + +------------------------------------------------------------------------------ + ORCA POPULATION ANALYSIS +------------------------------------------------------------------------------ +Input electron density ... ho-h_cas_aDZ_scanSA.scfp +Input spin density ... ho-h_cas_aDZ_scanSA.scfr +BaseName (.gbw .S,...) ... ho-h_cas_aDZ_scanSA + + ******************************** + * MULLIKEN POPULATION ANALYSIS * + ******************************** + +------------------------------------------ +MULLIKEN ATOMIC CHARGES AND SPIN DENSITIES +------------------------------------------ + 0 O : -0.178966 0.513790 + 1 H : 0.186350 -0.014988 + 2 H : -0.007384 0.501198 +Sum of atomic charges : -0.0000000 +Sum of atomic spin densities: 1.0000000 + +--------------------------------------------------- +MULLIKEN REDUCED ORBITAL CHARGES AND SPIN DENSITIES +--------------------------------------------------- +CHARGE + 0 O s : 3.897342 s : 3.897342 + pz : 1.236487 p : 4.279775 + px : 1.343093 + py : 1.700195 + dz2 : -0.000251 d : 0.001850 + dxz : 0.001236 + dyz : 0.000074 + dx2y2 : -0.000394 + dxy : 0.001185 + 1 H s : 0.740869 s : 0.740869 + pz : 0.012006 p : 0.072781 + px : 0.036071 + py : 0.024704 + 2 H s : 1.004559 s : 1.004559 + pz : 0.000073 p : 0.002825 + px : 0.000557 + py : 0.002195 + +SPIN + 0 O s : 0.002209 s : 0.002209 + pz : 0.493666 p : 0.510858 + px : 0.016211 + py : 0.000980 + dz2 : 0.000052 d : 0.000723 + dxz : 0.000493 + dyz : 0.000030 + dx2y2 : 0.000107 + dxy : 0.000041 + 1 H s : -0.020058 s : -0.020058 + pz : 0.004794 p : 0.005070 + px : 0.000163 + py : 0.000114 + 2 H s : 0.501002 s : 0.501002 + pz : 0.000029 p : 0.000197 + px : -0.000005 + py : 0.000173 + + + ******************************* + * LOEWDIN POPULATION ANALYSIS * + ******************************* + +----------------------------------------- +LOEWDIN ATOMIC CHARGES AND SPIN DENSITIES +----------------------------------------- + 0 O : 0.116586 0.501433 + 1 H : -0.144225 0.026550 + 2 H : 0.027639 0.472017 + +-------------------------------------------------- +LOEWDIN REDUCED ORBITAL CHARGES AND SPIN DENSITIES +-------------------------------------------------- +CHARGE + 0 O s : 3.568528 s : 3.568528 + pz : 1.173252 p : 4.281394 + px : 1.463744 + py : 1.644398 + dz2 : 0.008459 d : 0.033491 + dxz : 0.000279 + dyz : 0.000016 + dx2y2 : 0.019815 + dxy : 0.004923 + 1 H s : 0.697154 s : 0.697154 + pz : 0.075810 p : 0.447071 + px : 0.247352 + py : 0.123908 + 2 H s : 0.950214 s : 0.950214 + pz : 0.000518 p : 0.022146 + px : 0.001148 + py : 0.020480 + +SPIN + 0 O s : 0.003693 s : 0.003693 + pz : 0.468420 p : 0.497374 + px : 0.010803 + py : 0.018150 + dz2 : 0.000118 d : 0.000366 + dxz : 0.000111 + dyz : 0.000006 + dx2y2 : 0.000151 + dxy : -0.000021 + 1 H s : -0.006634 s : -0.006634 + pz : 0.030267 p : 0.033184 + px : 0.002035 + py : 0.000882 + 2 H s : 0.470335 s : 0.470335 + pz : 0.000207 p : 0.001682 + px : 0.000001 + py : 0.001474 + + + ***************************** + * MAYER POPULATION ANALYSIS * + ***************************** + + NA - Mulliken gross atomic population + ZA - Total nuclear charge + QA - Mulliken gross atomic charge + VA - Mayer's total valence + BVA - Mayer's bonded valence + FA - Mayer's free valence + + ATOM NA ZA QA VA BVA FA + 0 O 8.1790 8.0000 -0.1790 2.2929 0.9064 1.3865 + 1 H 0.8136 1.0000 0.1864 0.9623 0.9003 0.0620 + 2 H 1.0074 1.0000 -0.0074 1.0033 0.0101 0.9932 + + Mayer bond orders larger than 0.100000 +B( 0-O , 1-H ) : 0.8983 + +------------------ +MOLECULAR ORBITALS +------------------ + 0 1 2 3 4 5 + -20.63173 -1.16742 -0.79825 -0.47397 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1py 0.045786 0.026653 0.000000 -0.015643 -0.131278 -0.023475 + 0O 2pz -0.000000 -0.000000 -0.504258 -0.000000 0.000000 -0.000000 + 0O 2px 0.037218 0.027245 -0.000000 -0.011491 0.402147 -2.696903 + 0O 2py -0.140458 -0.174844 -0.000000 0.508421 0.100649 -0.608955 + 0O 3pz 0.000000 0.000000 0.117311 0.000000 -0.000000 0.000000 + 0O 3px 0.132971 0.046583 -0.000000 0.164230 0.139566 -1.062406 + 0O 3py -0.048129 -0.310975 0.000000 -0.063843 -0.053374 -0.204519 + 0O 1dz2 -0.000863 -0.006843 0.000000 -0.010643 0.002467 -0.186063 + 0O 1dxz 0.000000 0.000000 0.070204 0.000000 0.000000 0.000000 + 0O 1dyz 0.000000 -0.000000 0.015372 0.000000 -0.000000 -0.000000 + 0O 1dx2y2 -0.002084 -0.025324 -0.000000 0.019149 0.018007 0.250786 + 0O 1dxy 0.002238 0.000332 0.000000 -0.072113 0.008075 0.118227 + 0O 2dz2 -0.021829 0.083692 0.000000 -0.064606 0.040558 0.691725 + 0O 2dxz -0.000000 -0.000000 -0.750724 -0.000000 -0.000000 -0.000000 + 0O 2dyz 0.000000 -0.000000 -0.176391 -0.000000 0.000000 0.000000 + 0O 2dx2y2 0.063830 0.125544 0.000000 -0.312146 -0.018951 -1.091911 + 0O 2dxy -0.020634 -0.056049 -0.000000 0.692246 -0.034550 -0.523086 + 1H 1s -0.043349 -0.026866 0.000000 -0.079136 0.019112 2.432263 + 1H 2s 0.052950 -0.022606 0.000000 -0.269456 -1.392129 5.132254 + 1H 3s 0.021367 -0.126487 0.000000 -0.071565 -0.277759 0.459599 + 1H 1pz 0.000000 0.000000 1.354463 0.000000 -0.000000 0.000000 + 1H 1px -0.020936 -0.035026 -0.000000 0.291535 -1.113950 -1.031640 + 1H 1py 0.068226 0.212175 0.000000 -1.312862 -0.226383 -0.253070 + 1H 2pz -0.000000 -0.000000 -0.140908 -0.000000 0.000000 -0.000000 + 1H 2px -0.103537 0.129271 0.000000 -0.018985 1.082106 -1.523441 + 1H 2py 0.143538 -0.053548 -0.000000 0.207450 0.253507 -0.347777 + 2H 1s -0.011713 -0.136282 -0.000000 0.046204 0.002670 0.014211 + 2H 2s 0.027254 0.344807 0.000000 -0.142143 0.057563 0.010819 + 2H 3s -0.003137 0.261597 -0.000000 0.059126 0.061802 -0.075640 + 2H 1pz 0.000000 0.000000 -0.021962 -0.000000 -0.000000 0.000000 + 2H 1px 1.095949 -0.321588 -0.000000 0.035632 0.026505 -0.035076 + 2H 1py 0.307500 1.119708 -0.000000 0.183915 -0.051571 0.066181 + 2H 2pz -0.000000 -0.000000 0.020429 0.000000 0.000000 -0.000000 + 2H 2px -0.547766 0.255571 0.000000 -0.128251 0.016897 -0.000384 + 2H 2py -0.164459 -0.866795 0.000000 -0.004132 -0.019209 0.047902 + 36 37 38 39 40 + 3.54318 3.60846 3.64237 3.65876 4.07950 + 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- + 0O 1s 0.000000 -0.049895 0.000000 0.003634 0.295764 + 0O 2s 0.000000 -0.096983 0.000000 0.007551 0.528448 + 0O 3s -0.000000 0.322908 -0.000000 -0.014709 -2.635840 + 0O 4s -0.000000 -0.406000 0.000000 0.021348 -1.512249 + 0O 1pz -0.002758 -0.000000 -0.028805 0.000000 0.000000 + 0O 1px -0.000000 0.018734 0.000000 0.002212 -0.216173 + 0O 1py -0.000000 0.016634 -0.000000 -0.024620 -0.046400 + 0O 2pz 0.008073 0.000000 0.111873 -0.000000 -0.000000 + 0O 2px -0.000000 0.059783 -0.000000 -0.015405 -1.591577 + 0O 2py -0.000000 -0.015641 0.000000 0.097929 -0.377131 + 0O 3pz -0.023689 0.000000 0.231495 -0.000000 0.000000 + 0O 3px -0.000000 -0.040969 -0.000000 -0.064877 -0.240409 + 0O 3py -0.000000 -0.255459 0.000000 0.269922 -0.148118 + 0O 1dz2 0.000000 -1.047784 0.000000 0.041405 0.585484 + 0O 1dxz -0.296808 -0.000000 -1.159448 0.000000 0.000000 + 0O 1dyz 1.129832 -0.000000 -0.304225 0.000000 -0.000000 + 0O 1dx2y2 -0.000000 -0.477184 0.000000 0.532568 -1.026876 + 0O 1dxy -0.000000 -0.274908 -0.000000 -1.074647 -0.486426 + 0O 2dz2 0.000000 0.564491 -0.000000 -0.022136 0.055634 + 0O 2dxz 0.146663 0.000000 0.664547 -0.000000 -0.000000 + 0O 2dyz -0.567949 0.000000 0.174827 -0.000000 0.000000 + 0O 2dx2y2 -0.000000 0.335391 -0.000000 -0.309992 0.018362 + 0O 2dxy -0.000000 0.157046 0.000000 0.620428 -0.008068 + 1H 1s 0.000000 -0.119472 0.000000 0.010065 1.634580 + 1H 2s 0.000000 0.127862 -0.000000 -0.035134 2.268394 + 1H 3s 0.000000 -0.022500 0.000000 0.039528 0.143466 + 1H 1pz 0.006047 0.000000 0.155340 -0.000000 0.000000 + 1H 1px -0.000000 0.037050 -0.000000 -0.037562 -1.118861 + 1H 1py -0.000000 0.053498 0.000000 0.156612 -0.257716 + 1H 2pz -0.003449 -0.000000 -0.435531 0.000000 -0.000000 + 1H 2px -0.000000 0.075418 0.000000 0.101547 -0.815252 + 1H 2py -0.000000 0.008646 -0.000000 -0.450646 -0.153447 + 2H 1s -0.000000 -0.090124 -0.000000 -0.010503 -0.017062 + 2H 2s 0.000000 0.318370 -0.000000 -0.025655 0.095290 + 2H 3s -0.000000 0.052200 -0.000000 -0.035022 0.014453 + 2H 1pz -0.034264 0.000000 0.006312 -0.000000 0.000000 + 2H 1px -0.000000 -0.004435 0.000000 -0.000516 0.001552 + 2H 1py 0.000000 0.010160 0.000000 0.005319 0.013178 + 2H 2pz 0.077820 -0.000000 -0.020367 0.000000 -0.000000 + 2H 2px -0.000000 0.063057 0.000000 0.019026 -0.019933 + 2H 2py -0.000000 -0.242249 -0.000000 -0.012447 -0.063921 + + + +------------------------------------------------------------- + Forming the transition density ... done in 0.0 sec +------------------------------------------------------------- +Memory for address arrays ... done +Make address arrays ... done +Memory for buffers ... done +Setting up spin-function prototypes ... (MAXOPEN=4) 2 4 6 done +Trivial cases - DOMO's ... done ( 0.0 MB) +Number of open shells ... 2 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Number of open shells ... 4 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Coupling container construction done +Memory for address arrays ... done +Make address arrays ... done +Memory for buffers ... done +Setting up spin-function prototypes ... (MAXOPEN=4) 0 2 4 6 done +Trivial cases - DOMO's ... done ( 0.0 MB) +Number of open shells ... 0 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Number of open shells ... 2 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Number of open shells ... 4 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Coupling container construction done + +-------------- +CASSCF TIMINGS +-------------- + +Total time ... 3.3 sec +Sum of individual times ... 2.9 sec ( 88.1%) + +Calculation of AO operators + F(Core) operator ... 0.0 sec ( 1.2%) + G(Act) operator ... 0.0 sec ( 0.7%) +Calculation of MO transformed quantities + J(MO) operators ... 1.2 sec ( 36.3%) + AO->MO one electron integrals ... 0.0 sec ( 0.0%) +Configuration interaction steps + CI-setup phase ... 0.4 sec ( 13.1%) + CI-solution phase ... 1.2 sec ( 35.9%) + Generation of densities ... 0.0 sec ( 0.2%) +Orbital improvement steps + Orbital gradient ... 0.0 sec ( 0.1%) + O(1) converger ... 0.0 sec ( 0.2%) +CPCM steps + Total CPCM time ... 0.0 sec ( 0.1%) +Properties ... 0.0 sec ( 0.2%) + SOC integral calculation ... 0.0 sec ( 0.0%) + SSC RMEs (incl. integrals) ... 0.0 sec ( 0.0%) + SOC RMEs ... 0.0 sec ( 0.0%) + +Maximum memory used throughout the entire CASSCF-calculation: 30.8 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +------------------------------------------------------------------------------ + ORCA PROPERTY INTEGRAL CALCULATIONS +------------------------------------------------------------------------------ + +GBWName ... ho-h_cas_aDZ_scanSA.gbw +Number of atoms ... 3 +Number of basis functions ... 47 +Max core memory ... 2000 MB + +Dipole integrals ... YES +Quadrupole integrals ... NO +Linear momentum integrals ... NO +Angular momentum integrals ... YES +Higher moments length integrals ... NO +Higher moments velocity integrals ... NO +Kinetic energy integrals ... NO +GIAO right hand sides ... NO +GIAO dipole derivative integrals ... NO +SOC integrals ... NO +EPR diamagnetic integrals (GIAO) ... NO +EPR gauge integrals ... NO +Field gradient integrals ... NO ( 0 nuclei) +Spin-dipole/Fermi contact integrals ... NO ( 0 nuclei) +Contact density integrals ... NO ( 0 nuclei) +Nucleus-orbit integrals ... NO ( 0 nuclei) +Geometric perturbations ... NO ( 3 nuclei) + +Choice of electric origin ... Center of mass +Position of electric origin ... ( -0.0812, -2.3692, -0.0080) +Choice of magnetic origin ... GIAO +Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) + +Calculating integrals ... Electric Dipole (Length) done ( 0.0 sec) +Calculating integrals ... Angular Momentum (ElOri) done ( 0.0 sec) + +Property integrals calculated in 0.0 sec + +Maximum memory used throughout the entire PROPINT-calculation: 3.7 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + ORCA-CASSCF +------------------------------------------------------------------------------- + +Setting up the integral package ... done + + +========================================== +CASSCF UV, CD spectra and dipole moments +========================================== + +---------------------------------------------------------------------------------------------------- + ABSORPTION SPECTRUM VIA TRANSITION ELECTRIC DIPOLE MOMENTS +---------------------------------------------------------------------------------------------------- + Transition Energy Energy Wavelength fosc(D2) D2 DX DY DZ + (eV) (cm-1) (nm) (au**2) (au) (au) (au) +---------------------------------------------------------------------------------------------------- + 0-1A -> 1-1A 0.134966 1088.6 9186.3 0.000000099 0.00003 -0.00000 0.00000 0.00547 + +------------------------------------------------------------------------------------------ + CD SPECTRUM VIA TRANSITION ELECTRIC DIPOLE MOMENTS +------------------------------------------------------------------------------------------ + Transition Energy Energy Wavelength R MX MY MZ + (eV) (cm-1) (nm) (1e40*cgs) (au) (au) (au) +------------------------------------------------------------------------------------------ + 0-1A -> 1-1A 0.134966 1088.6 9186.3 -0.00000 -0.47872 -0.11173 0.00000 +Calculating Transition_Moments ... + +-------------- +CASSCF TIMINGS +-------------- + +Total time ... 0.1 sec +Sum of individual times ... 0.1 sec ( 66.0%) + +Calculation of AO operators +Calculation of MO transformed quantities +Configuration interaction steps + CI-setup phase ... 0.1 sec ( 66.0%) +Orbital improvement steps +Properties ... 0.0 sec ( 0.0%) + SOC integral calculation ... 0.0 sec ( 0.0%) + SSC RMEs (incl. integrals) ... 0.0 sec ( 0.0%) + SOC RMEs ... 0.0 sec ( 0.0%) + +Maximum memory used throughout the entire CASSCF-calculation: 29.3 MB + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -75.920816926822 +------------------------- -------------------- + + *** OPTIMIZATION RUN DONE *** + + +Storing optimized geometry in ho-h_cas_aDZ_scanSA.008.xyz ... done +Storing optimized geometry and energy in ho-h_cas_aDZ_scanSA.xyzall ... done +Storing actual gbw-file in ho-h_cas_aDZ_scanSA.008.gbw ... done + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +------------------------------------------------------------------------------ + ORCA PROPERTY CALCULATIONS +------------------------------------------------------------------------------ + +GBWName ... ho-h_cas_aDZ_scanSA.gbw +Number of atoms ... 3 +Number of basis functions ... 47 +Max core memory ... 2000 MB + +Electric properties: +Dipole moment ... YES +Quadrupole moment ... NO +Static polarizability (Dipole/Dipole) ... NO +Static polarizability (Dipole/Quad.) ... NO +Static polarizability (Quad./Quad.) ... NO +Static polarizability (Velocity) ... NO + +Atomic electric properties: +Dipole moment ... NO +Quadrupole moment ... NO +Static polarizability ... NO + +Choice of electric origin ... Center of mass +Position of electric origin ... -0.081212 -2.369180 -0.008039 + +General magnetic properties: +Magnetizability ... NO + +EPR properties: +g-Tensor (aka g-matrix) ... NO +Zero-Field splitting spin-orbit ... NO +Zero-field splitting spin-spin ... NO +Hyperfine couplings ... NO ( 0 nuclei) +Quadrupole couplings ... NO ( 0 nuclei) +Contact density ... NO ( 0 nuclei) + +NMR properties: +Chemical shifts ... NO ( 0 nuclei) +Spin-rotation constants ... NO ( 0 nuclei) +Spin-spin couplings ... NO ( 0 nuclei, 0 pairs) + +Choice of magnetic origin ... GIAO +Position of magnetic origin ... 0.000000 0.000000 0.000000 + +Properties with geometric perturbations: +SCF Hessian ... NO +IR spectrum ... NO +VCD spectrum ... NO +X-ray spectroscopy properties: +SCF XES/XAS/RIXS spectra ... NO + + +------------- +DIPOLE MOMENT +------------- + +Method : CASSCF +Type of density : Electron Density +Level : Unrelaxed density +State : -1 +Multiplicity : -1 +Irrep : 0 +Energy : -75.9208169268224111 Eh +Relativity type : +Basis : AO + X Y Z +Electronic contribution: 0.286808110 -2.149331588 -0.000000000 +Nuclear contribution : 0.338448110 2.258951589 0.000000000 + ----------------------------------------- +Total Dipole Moment : 0.625256221 0.109620001 0.000000000 + ----------------------------------------- +Magnitude (a.u.) : 0.634792790 +Magnitude (Debye) : 1.613515044 + + + +-------------------- +Rotational spectrum +-------------------- + +Rotational constants in cm-1: 18.578726 2.717109 2.370436 +Rotational constants in MHz : 556976.182152 81456.869844 71063.890307 + +Dipole components along the rotational axes: +x,y,z [a.u.] : 0.042471 -0.633370 0.000000 +x,y,z [Debye]: 0.107952 -1.609900 0.000000 + + + +Dipole moment calculation done in 0.0 sec + +Maximum memory used throughout the entire PROP-calculation: 6.1 MB + + ************************************************************* + * RELAXED SURFACE SCAN STEP 9 * + * * + * Bond ( 2, 0) : 2.34666667 * + ************************************************************* + +Geometry optimization settings: +Update method Update .... BFGS +Choice of coordinates CoordSys .... (2022) Redundant Internals +Initial Hessian InHess .... Almloef's Model +Max. no of cycles MaxIter .... 50 + +Convergence Tolerances: +Energy Change TolE .... 5.0000e-06 Eh +Max. Gradient TolMAXG .... 3.0000e-04 Eh/bohr +RMS Gradient TolRMSG .... 1.0000e-04 Eh/bohr +Max. Displacement TolMAXD .... 4.0000e-03 bohr +RMS Displacement TolRMSD .... 2.0000e-03 bohr +Strict Convergence .... False + +------------------------------------------------------------------------------ + ORCA OPTIMIZATION COORDINATE SETUP +------------------------------------------------------------------------------ + +The optimization will be done in redundant internal coordinates (2022) +Making redundant internal coordinates ... (2022 redundants) done +Evaluating the initial hessian ... (Almloef) done +Evaluating the coordinates ... done +Calculating the B-matrix .... done +Calculating the G-matrix .... done +Diagonalizing the G-matrix .... done +Will constrain atom 0 coordinate 3 +Will constrain atom 1 coordinate 3 +Will constrain atom 2 coordinate 3 +The first mode is .... 3 +The number of degrees of freedom .... 3 +Storing new coordinates .... done + + ----------------------------------------------------------------- + Redundant Internal Coordinates + + + ----------------------------------------------------------------- + Definition Initial Value Approx d2E/dq + ----------------------------------------------------------------- + 1. B(H 1,O 0) 0.9969 0.486184 + 2. B(H 2,O 0) 2.3467 0.001492 C + 3. B(H 2,H 1) 2.6499 0.000170 + 4. A(H 1,O 0,H 2) 96.4002 0.149965 + 5. A(O 0,H 1,H 2) 61.6473 0.119172 + 6. A(O 0,H 2,H 1) 21.9526 0.097144 + ----------------------------------------------------------------- + +Number of atoms .... 3 +Number of degrees of freedom .... 6 + + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 1 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + O -0.092952 -1.299584 -0.004254 + H 0.898479 -1.195720 -0.004254 + H -0.596095 0.992509 -0.004254 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 O 8.0000 0 15.999 -0.175654 -2.455859 -0.008039 + 1 H 1.0000 0 1.008 1.697879 -2.259583 -0.008039 + 2 H 1.0000 0 1.008 -1.126457 1.875570 -0.008039 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + H 1 0 0 0.978280871839 0.00000000 0.00000000 + H 1 2 0 2.553333334068 89.37958072 0.00000000 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + H 1 0 0 1.848682929830 0.00000000 0.00000000 + H 1 2 0 4.825100730000 89.37958072 0.00000000 + +--------------------- +BASIS SET INFORMATION +--------------------- +There are 2 groups of distinct atoms + + Group 1 Type O : 18s5p2d contracted to 4s3p2d pattern {8811/311/11} + Group 2 Type H : 5s2p contracted to 3s2p pattern {311/11} + +Atom 0O basis set group => 1 +Atom 1H basis set group => 2 +Atom 2H basis set group => 2 + +------------------------- +BASIS SET IN INPUT FORMAT +------------------------- + + # Basis set for element : H + NewGTO H + S 3 + 1 13.0100000000 0.0334987264 + 2 1.9620000000 0.2348008012 + 3 0.4446000000 0.8136829579 + S 1 + 1 0.1220000000 1.0000000000 + S 1 + 1 0.0297400000 1.0000000000 + P 1 + 1 0.7270000000 1.0000000000 + P 1 + 1 0.1410000000 1.0000000000 + end; + + # Basis set for element : O + NewGTO O + S 8 + 1 11720.0000000000 0.0007096459 + 2 1759.0000000000 0.0054672723 + 3 400.8000000000 0.0278231186 + 4 113.7000000000 0.1047477397 + 5 37.0300000000 0.2829208464 + 6 13.2700000000 0.4484952387 + 7 5.0250000000 0.2708168852 + 8 1.0130000000 0.0154502916 + S 8 + 1 11720.0000000000 -0.0003144434 + 2 1759.0000000000 -0.0024821377 + 3 400.8000000000 -0.0123163554 + 4 113.7000000000 -0.0505389173 + 5 37.0300000000 -0.1393849033 + 6 13.2700000000 -0.3250774948 + 7 5.0250000000 -0.2298483076 + 8 1.0130000000 1.0953793468 + S 1 + 1 0.3023000000 1.0000000000 + S 1 + 1 0.0789600000 1.0000000000 + P 3 + 1 17.7000000000 0.0626791663 + 2 3.8540000000 0.3335365659 + 3 1.0460000000 0.7412396416 + P 1 + 1 0.2753000000 1.0000000000 + P 1 + 1 0.0685600000 1.0000000000 + D 1 + 1 1.1850000000 1.0000000000 + D 1 + 1 0.3320000000 1.0000000000 + end; + + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA STARTUP CALCULATIONS +------------------------------------------------------------------------------ +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021, v3 2022-2024 +------------------------------------------------------------------------------ + + +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 3 +Number of basis functions ... 47 +Number of shells ... 25 +Maximum angular momentum ... 2 +Integral batch strategy ... SHARK/LIBINT Hybrid +RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) +Printlevel ... 1 +Contraction scheme used ... PARTIAL GENERAL contraction +Prescreening option ... SCHWARTZ + Thresh ... 2.500e-11 + Tcut ... 2.500e-12 + Tpresel ... 2.500e-12 +Coulomb Range Separation ... NOT USED +Exchange Range Separation ... NOT USED +Multipole approximations ... NOT USED +Finite Nucleus Model ... NOT USED +CABS basis ... NOT available +Auxiliary Coulomb fitting basis ... NOT available +Auxiliary J/K fitting basis ... NOT available +Auxiliary Correlation fitting basis ... NOT available +Auxiliary 'external' fitting basis ... NOT available + +Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 25 +Save PGC pre-screening integrals ... done ( 0.0 sec) Dimension = 25 +Calculate PGC overlap integrals ... done ( 0.0 sec) Dimension = 19 +Calculating pre-screening integrals (ORCA) ... done ( 0.1 sec) Dimension = 19 +Check shell pair data ... done ( 0.0 sec) +Shell pair information +Shell pair cut-off parameter TPreSel ... 2.5e-12 +Total number of shell pairs ... 325 +Shell pairs after pre-screening ... 325 +Total number of primitive shell pairs ... 505 +Primitive shell pairs kept ... 481 + la=0 lb=0: 136 shell pairs + la=1 lb=0: 112 shell pairs + la=1 lb=1: 28 shell pairs + la=2 lb=0: 32 shell pairs + la=2 lb=1: 14 shell pairs + la=2 lb=2: 3 shell pairs + +Calculating one electron integrals ... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 6.250474896306 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 3.291e-03 +Time for diagonalization ... 0.000 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.001 sec +Total time needed ... 0.005 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit +Diffuse basis detected: some atoms will have their outermost + angular grid increased by 1. + +Total number of grid points ... 13601 +Total number of batches ... 214 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4534 + +--------------------- +SHARK GRID GENERATION +--------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit +Diffuse basis detected: some atoms will have their outermost + angular grid increased by 1. +Steep s-basis detected: some atoms will have their radial + grid points doubled. + +Total number of grid points ... 20156 +Total number of batches ... 317 +Average number of points per batch ... 63 +Average number of grid points per atom ... 6719 +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 0.3 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 11.4 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + ORCA GUESS + Start orbitals & Density for SCF / CASSCF +------------------------------------------------------------------------------- + +------------ +SCF SETTINGS +------------ +Hamiltonian: + Ab initio Hamiltonian Method .... Hartree-Fock(GTOs) + + +General Settings: + Integral files IntName .... ho-h_cas_aDZ_scanSA + Hartree-Fock type HFTyp .... CASSCF + Total Charge Charge .... 0 + Multiplicity Mult .... 1 + Number of Electrons NEL .... 10 + Basis Dimension Dim .... 41 + Nuclear Repulsion ENuc .... 6.2504748963 Eh + +--------------------- +INITIAL GUESS: MOREAD +--------------------- +Guess MOs are being read from file: ho-h_cas_aDZ_scanSA.gbw +Input Geometry matches current geometry (good) +Input basis set matches current basis set (good) +Occupation numbers will be reassigned to an Aufbau configuration +MOs were renormalized +Gram-Schmidt orthogonalization of all MOs with pivot on actives + ------------------ + INITIAL GUESS DONE ( 0.0 sec) + ------------------ + **** ENERGY FILE WAS UPDATED (ho-h_cas_aDZ_scanSA.en.tmp) **** +Finished Guess after 0.3 sec +Maximum memory used throughout the entire GUESS-calculation: 3.6 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + ORCA-CASSCF +------------------------------------------------------------------------------- + +Setting up the integral package ... Building the CAS space ... done (35 configurations for Mult=3) +Building the CAS space ... done (45 configurations for Mult=1) + +SYSTEM-SPECIFIC SETTINGS: +Number of active electrons ... 6 +Number of active orbitals ... 5 +Total number of electrons ... 10 +Total number of orbitals ... 41 + +Determined orbital ranges: + Internal 0 - 1 ( 2 orbitals) + Active 2 - 6 ( 5 orbitals) + External 7 - 40 ( 34 orbitals) +Number of rotation parameters ... 248 + +CI-STEP: +CI strategy ... General CI +Number of multiplicity blocks ... 2 +BLOCK 0 WEIGHT= 0.5000 + Multiplicity ... 3 + #(Configurations) ... 35 + #(CSFs) ... 45 + #(Roots) ... 1 + ROOT=0 WEIGHT= 0.500000 + +BLOCK 1 WEIGHT= 0.5000 + Multiplicity ... 1 + #(Configurations) ... 45 + #(CSFs) ... 50 + #(Roots) ... 2 + ROOT=0 WEIGHT= 0.250000 + ROOT=1 WEIGHT= 0.250000 + + PrintLevel ... 1 + N(GuessMat) ... 2048 + MaxDim(CI) ... 10 + MaxIter(CI) ... 64 + Energy Tolerance CI ... 2.50e-09 + Residual Tolerance CI ... 2.50e-09 + Shift(CI) ... 1.00e-04 + +INTEGRAL-TRANSFORMATION-STEP: + Algorithm ... EXACT + +ORBITAL-IMPROVEMENT-STEP: + Algorithm ... SuperCI(PT) + Default Parametrization ... CAYLEY + Act-Act rotations ... depends on algorithm used + + Note: SuperCI(PT) will ignore FreezeIE, FreezeAct and FreezeGrad. In general Default settings are encouraged. + In conjunction with ShiftUp, ShiftDn or GradScaling the performance of SuperCI(PT) is less optimal. + + MaxRot ... 2.00e-01 + Max. no of vectors (DIIS) ... 15 + DThresh (cut-off) metric ... 1.00e-06 + Switch step at gradient ... 3.00e-02 + Switch step at iteration ... 50 + Switch step to ... SuperCI(PT) + +SCF-SETTINGS: + Incremental ... on + RIJCOSX approximation ... off + RI-JK approximation ... off + AO integral handling ... DIRECT + Integral Neglect Thresh ... 2.50e-11 + Primitive cutoff TCut ... 2.50e-12 + Energy convergence tolerance ... 2.50e-08 + Orbital gradient convergence ... 2.50e-04 + Max. number of iterations ... 75 + + +FINAL ORBITALS: + Active Orbitals ... natural + Internal Orbitals ... canonical + External Orbitals ... canonical + +------------------ +CAS-SCF ITERATIONS +------------------ + + +MACRO-ITERATION 1: + --- Inactive Energy E0 = -64.38148435 Eh +CI-ITERATION 0: + -75.915265238 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.924583090 0.000000000000 ( 0.00) + -75.913747553 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + + <<<<<<<<<<<<<<<<<>>>>>>>>>>>>>>>>> + +BLOCK 0 MULT= 3 NROOTS= 1 +ROOT 0: E= -75.9152652376 Eh + 0.97891 [ 34]: 22110 + 0.01187 [ 3]: 02112 + 0.00478 [ 29]: 21120 + +BLOCK 1 MULT= 1 NROOTS= 2 +ROOT 0: E= -75.9245830897 Eh + 0.81623 [ 38]: 21210 + 0.15019 [ 44]: 22200 + 0.01533 [ 31]: 20220 + 0.00999 [ 2]: 01212 + 0.00293 [ 25]: 12210 +ROOT 1: E= -75.9137475533 Eh 0.295 eV 2378.1 cm**-1 + 0.97594 [ 43]: 22110 + 0.01185 [ 5]: 02112 + 0.00798 [ 36]: 21120 + + <<<<<<<<<<<<<<<<<>>>>>>>>>>>>>>>>> + + E(CAS)= -75.917215280 Eh DE= 0.000000e+00 + --- Energy gap subspaces: Ext-Act = -0.600 Act-Int = 0.382 + N(occ)= 1.97318 1.77822 1.24985 0.97062 0.02813 + ||g|| = 3.228926e-01 Max(G)= -2.651495e-01 Rot=6,0 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.033295918 Max(X)(5,1) = -0.016823374 + --- SFit(Active Orbitals) + +MACRO-ITERATION 2: + --- Inactive Energy E0 = -64.37172228 Eh +CI-ITERATION 0: + -75.918048244 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.927080332 0.000000000000 ( 0.00) + -75.916358841 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.919883915 Eh DE= -2.668636e-03 + --- Energy gap subspaces: Ext-Act = -0.595 Act-Int = 0.374 + N(occ)= 1.97347 1.77806 1.24985 0.97098 0.02764 + ||g|| = 3.611641e-02 Max(G)= 1.507074e-02 Rot=27,2 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.013122773 Max(X)(3,1) = -0.005689627 + --- SFit(Active Orbitals) + +MACRO-ITERATION 3: + --- Inactive Energy E0 = -64.38193771 Eh +CI-ITERATION 0: + -75.918231697 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.927147825 0.000000000000 ( 0.00) + -75.916493637 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.920026214 Eh DE= -1.422984e-04 + --- Energy gap subspaces: Ext-Act = -0.595 Act-Int = 0.381 + N(occ)= 1.97333 1.77800 1.24985 0.97116 0.02765 + ||g|| = 1.232061e-02 Max(G)= -6.752723e-03 Rot=6,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.006392430 Max(X)(3,1) = -0.003273192 + --- SFit(Active Orbitals) + +MACRO-ITERATION 4: + --- Inactive Energy E0 = -64.38677257 Eh +CI-ITERATION 0: + -75.918274421 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.927149480 0.000000000000 ( 0.00) + -75.916527939 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.920056565 Eh DE= -3.035155e-05 + --- Energy gap subspaces: Ext-Act = -0.593 Act-Int = 0.384 + N(occ)= 1.97317 1.77800 1.24985 0.97127 0.02771 + ||g|| = 3.515618e-03 Max(G)= -1.678796e-03 Rot=6,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.003421079 Max(X)(2,1) = -0.002139706 + --- SFit(Active Orbitals) + +MACRO-ITERATION 5: + --- Inactive Energy E0 = -64.39243664 Eh +CI-ITERATION 0: + -75.918280426 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.927147921 0.000000000000 ( 0.00) + -75.916541242 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.920062504 Eh DE= -5.938406e-06 + --- Energy gap subspaces: Ext-Act = -0.591 Act-Int = 0.388 + N(occ)= 1.97301 1.77801 1.24985 0.97133 0.02780 + ||g|| = 1.198964e-03 Max(G)= -4.327034e-04 Rot=3,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.001671134 Max(X)(2,1) = -0.001132775 + --- SFit(Active Orbitals) + +MACRO-ITERATION 6: + --- Inactive Energy E0 = -64.39691333 Eh +CI-ITERATION 0: + -75.918279490 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.927154116 0.000000000000 ( 0.00) + -75.916541940 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.920063759 Eh DE= -1.255321e-06 + --- Energy gap subspaces: Ext-Act = -0.590 Act-Int = 0.391 + N(occ)= 1.97289 1.77802 1.24985 0.97137 0.02787 + ||g|| = 4.787348e-04 Max(G)= 1.411975e-04 Rot=34,2 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.000411916 Max(X)(2,1) = -0.000273410 + --- SFit(Active Orbitals) + +MACRO-ITERATION 7: + --- Inactive Energy E0 = -64.39784926 Eh +CI-ITERATION 0: + -75.918278789 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.927157734 0.000000000000 ( 0.00) + -75.916539994 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.920063827 Eh DE= -6.760047e-08 + --- Energy gap subspaces: Ext-Act = -0.590 Act-Int = 0.392 + N(occ)= 1.97287 1.77802 1.24985 0.97137 0.02788 + ||g|| = 1.590503e-04 Max(G)= 5.006374e-05 Rot=40,2 + ---- THE CAS-SCF GRADIENT HAS CONVERGED ---- + --- FINALIZING ORBITALS --- + ---- DOING ONE FINAL ITERATION FOR PRINTING ---- + --- Canonicalize Internal Space + --- Canonicalize External Space + +MACRO-ITERATION 8: + --- Inactive Energy E0 = -64.39784926 Eh + --- All densities will be recomputed +CI-ITERATION 0: + -75.918278789 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.927157734 0.000000000000 ( 0.00) + -75.916539994 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.920063827 Eh DE= 3.467449e-12 + --- Energy gap subspaces: Ext-Act = -0.593 Act-Int = 0.390 + N(occ)= 1.97394 1.77930 1.24985 0.97048 0.02644 + ||g|| = 1.590503e-04 Max(G)= 5.184794e-05 Rot=40,2 +-------------- +CASSCF RESULTS +-------------- + +Final CASSCF energy : -75.920063827 Eh -2065.8900 eV + +---------------- +ORBITAL ENERGIES +---------------- + + NO OCC E(Eh) E(eV) + 0 2.0000 -20.634254 -561.4866 + 1 2.0000 -1.173609 -31.9355 + 2 1.9739 -0.783408 -21.3176 + 3 1.7793 -0.478602 -13.0234 + 4 1.2499 -0.325470 -8.8565 + 5 0.9705 -0.161176 -4.3858 + 6 0.0264 0.650665 17.7055 + 7 0.0000 0.057528 1.5654 + 8 0.0000 0.086993 2.3672 + 9 0.0000 0.188982 5.1425 + 10 0.0000 0.193283 5.2595 + 11 0.0000 0.239711 6.5229 + 12 0.0000 0.290724 7.9110 + 13 0.0000 0.317661 8.6440 + 14 0.0000 0.340848 9.2749 + 15 0.0000 0.391745 10.6599 + 16 0.0000 0.441134 12.0039 + 17 0.0000 0.458539 12.4775 + 18 0.0000 0.483238 13.1496 + 19 0.0000 0.769055 20.9271 + 20 0.0000 0.841238 22.8912 + 21 0.0000 1.003162 27.2974 + 22 0.0000 1.101060 29.9614 + 23 0.0000 1.109504 30.1911 + 24 0.0000 1.147733 31.2314 + 25 0.0000 1.259170 34.2638 + 26 0.0000 1.392717 37.8977 + 27 0.0000 1.456806 39.6417 + 28 0.0000 1.651105 44.9288 + 29 0.0000 1.828904 49.7670 + 30 0.0000 1.836829 49.9827 + 31 0.0000 1.904684 51.8291 + 32 0.0000 2.006749 54.6064 + 33 0.0000 2.048948 55.7547 + 34 0.0000 2.392945 65.1154 + 35 0.0000 2.786134 75.8146 + 36 0.0000 3.548023 96.5466 + 37 0.0000 3.624563 98.6294 + 38 0.0000 3.638104 98.9978 + 39 0.0000 3.658158 99.5435 + 40 0.0000 4.051575 110.2490 + + +--------------------------------------------- +CAS-SCF STATES FOR BLOCK 0 MULT= 3 NROOTS= 1 +--------------------------------------------- + +ROOT 0: E= -75.9182787891 Eh + 0.97528 [ 34]: 22110 + 0.01190 [ 3]: 02112 + 0.01051 [ 29]: 21120 + + +--------------------------------------------- +CAS-SCF STATES FOR BLOCK 1 MULT= 1 NROOTS= 2 +--------------------------------------------- + +ROOT 0: E= -75.9271577343 Eh + 0.77681 [ 38]: 21210 + 0.18136 [ 44]: 22200 + 0.02752 [ 31]: 20220 + 0.00949 [ 2]: 01212 +ROOT 1: E= -75.9165399942 Eh 0.289 eV 2330.3 cm**-1 + 0.97106 [ 43]: 22110 + 0.01488 [ 36]: 21120 + 0.01187 [ 5]: 02112 + + +----------------------------- +SA-CASSCF TRANSITION ENERGIES +------------------------------ + +LOWEST ROOT (ROOT 0 ,MULT 1) = -75.927157734 Eh -2066.083 eV + +STATE ROOT MULT DE/a.u. DE/eV DE/cm**-1 + 1: 0 3 0.008879 0.242 1948.7 + 2: 1 1 0.010618 0.289 2330.3 + + +-------------- +DENSITY MATRIX +-------------- + + 0 1 2 3 4 + 0 1.973937 0.000000 0.000000 0.000000 -0.000000 + 1 0.000000 1.779295 -0.000000 -0.000000 -0.000000 + 2 0.000000 -0.000000 1.249854 -0.000000 0.000000 + 3 0.000000 -0.000000 -0.000000 0.970477 0.000000 + 4 -0.000000 -0.000000 0.000000 0.000000 0.026437 +Trace of the electron density: 6.000000 +Extracting Spin-Density from 2-RDM (MULT=3) ... done +Extracting Spin-Density from 2-RDM (MULT=1) ... done + +------------------- +SPIN-DENSITY MATRIX +------------------- + + 0 1 2 3 4 + 0 0.000484 0.000048 -0.000000 -0.000568 -0.018466 + 1 0.000048 0.005493 0.000000 -0.051434 0.000759 + 2 -0.000000 0.000000 0.498928 0.000000 -0.000000 + 3 -0.000568 -0.051434 0.000000 0.494495 0.000441 + 4 -0.018466 0.000759 -0.000000 0.000441 0.000600 +Trace of the spin density: 1.000000 + +----------------- +ENERGY COMPONENTS +----------------- + +One electron energy : -116.857875903 Eh -3179.8645 eV +Two electron energy : 34.687337180 Eh 943.8904 eV +Nuclear repulsion energy : 6.250474896 Eh 170.0841 eV + ---------------- + -75.920063827 + +Kinetic energy : 75.833176988 Eh 2063.5257 eV +Potential energy : -151.753240815 Eh -4129.4156 eV +Virial ratio : -2.001145763 + ---------------- + -75.920063827 + +Core energy : -64.397849264 Eh -1752.3546 eV + + +---------------------------- +LOEWDIN ORBITAL-COMPOSITIONS +---------------------------- + + 0 1 2 3 4 5 + -20.63425 -1.17361 -0.78341 -0.47860 -0.32547 -0.16118 + 2.00000 2.00000 1.97394 1.77930 1.24985 0.97048 + -------- -------- -------- -------- -------- -------- + 0 O s 99.6 76.5 2.4 0.0 0.0 1.0 + 0 O pz 0.0 0.0 0.0 0.0 94.1 0.0 + 0 O px 0.0 8.6 63.2 1.1 0.0 0.2 + 0 O py 0.0 0.2 0.9 88.3 0.0 7.1 + 0 O dz2 0.0 0.0 0.4 0.0 0.0 0.2 + 0 O dx2y2 0.0 0.0 1.0 0.0 0.0 0.3 + 1 H s 0.1 4.4 29.6 0.0 0.0 0.9 + 1 H pz 0.0 0.0 0.0 0.0 5.8 0.0 + 1 H px 0.4 9.3 2.5 0.1 0.0 0.1 + 1 H py 0.0 0.1 0.0 6.0 0.0 0.2 + 2 H s 0.0 0.3 0.0 3.5 0.0 89.2 + 2 H py 0.0 0.6 0.0 0.9 0.0 0.7 + + 6 7 8 9 10 11 + 0.65067 0.05753 0.08699 0.18898 0.19328 0.23971 + 0.02644 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 O s 6.8 0.4 0.5 2.1 0.0 4.2 + 0 O pz 0.0 0.0 0.0 0.0 89.5 0.0 + 0 O px 40.1 0.3 1.4 60.6 0.0 22.8 + 0 O py 0.4 2.6 0.2 25.6 0.0 56.6 + 0 O dz2 2.0 0.1 0.0 1.1 0.0 0.0 + 0 O dxz 0.0 0.0 0.0 0.0 0.2 0.0 + 0 O dx2y2 5.6 0.1 0.0 0.5 0.0 2.8 + 0 O dxy 0.3 0.0 0.0 0.1 0.0 0.0 + 1 H s 34.8 91.7 2.2 2.0 0.0 2.6 + 1 H pz 0.0 0.0 0.0 0.0 3.4 0.0 + 1 H px 9.8 1.4 0.1 0.5 0.0 0.8 + 1 H py 0.1 0.0 0.1 0.7 0.0 3.4 + 2 H s 0.1 3.1 92.9 0.9 0.0 3.4 + 2 H pz 0.0 0.0 0.0 0.0 6.9 0.0 + 2 H px 0.0 0.1 0.4 4.7 0.0 1.4 + 2 H py 0.0 0.2 2.3 1.4 0.0 1.9 + + 12 13 14 15 16 17 + 0.29072 0.31766 0.34085 0.39174 0.44113 0.45854 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 O s 74.5 1.0 0.0 0.0 9.5 1.2 + 0 O pz 0.0 0.0 5.7 7.5 0.0 0.0 + 0 O px 2.1 4.4 0.0 0.0 3.3 2.2 + 0 O py 3.4 2.5 0.0 0.0 2.8 4.8 + 0 O dz2 2.7 0.4 0.0 0.0 1.6 0.0 + 0 O dxz 0.0 0.0 0.1 8.3 0.0 0.0 + 0 O dyz 0.0 0.0 1.7 0.3 0.0 0.0 + 0 O dx2y2 0.2 0.1 0.0 0.0 2.3 0.5 + 0 O dxy 0.0 3.4 0.0 0.0 0.1 4.2 + 1 H s 1.3 0.0 0.0 0.0 0.5 0.3 + 1 H pz 0.0 0.0 1.7 83.2 0.0 0.0 + 1 H px 0.1 1.1 0.0 0.0 5.5 6.1 + 1 H py 0.8 22.4 0.0 0.0 1.5 57.2 + 2 H s 2.2 0.1 0.0 0.0 4.0 0.2 + 2 H pz 0.0 0.0 90.8 0.6 0.0 0.0 + 2 H px 2.1 62.2 0.0 0.0 0.1 23.1 + 2 H py 10.6 2.6 0.0 0.0 68.8 0.2 + + 18 19 20 21 22 23 + 0.48324 0.76906 0.84124 1.00316 1.10106 1.10950 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 O s 4.6 4.5 0.0 0.0 1.1 0.0 + 0 O pz 0.0 0.0 0.0 0.1 0.0 4.7 + 0 O px 2.2 2.8 0.3 0.0 1.2 0.0 + 0 O py 0.4 0.7 1.5 0.0 7.4 0.0 + 0 O dz2 1.5 2.1 13.1 0.0 47.5 0.0 + 0 O dxz 0.0 0.0 0.0 2.4 0.0 79.6 + 0 O dyz 0.0 0.0 0.0 95.7 0.0 2.1 + 0 O dx2y2 0.3 11.8 0.9 0.0 11.5 0.0 + 0 O dxy 0.5 0.5 1.3 0.0 19.1 0.0 + 1 H s 6.3 70.2 4.1 0.0 0.6 0.0 + 1 H pz 0.0 0.0 0.0 0.0 0.0 13.5 + 1 H px 70.6 1.7 0.1 0.0 0.6 0.0 + 1 H py 2.2 0.0 0.1 0.0 4.4 0.0 + 2 H s 1.3 5.0 77.3 0.0 5.5 0.0 + 2 H pz 0.0 0.0 0.0 1.7 0.0 0.0 + 2 H px 5.4 0.2 0.1 0.0 0.4 0.0 + 2 H py 4.7 0.6 1.2 0.0 0.8 0.0 + + 24 25 26 27 28 29 + 1.14773 1.25917 1.39272 1.45681 1.65110 1.82890 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 O s 1.0 3.5 0.0 1.1 26.0 0.0 + 0 O pz 0.0 0.0 94.9 0.0 0.0 0.1 + 0 O px 0.9 30.0 0.0 0.3 32.1 0.0 + 0 O py 0.6 1.2 0.0 87.4 0.5 0.0 + 0 O dz2 18.6 2.3 0.0 1.1 5.1 0.0 + 0 O dxz 0.0 0.0 1.9 0.0 0.0 0.0 + 0 O dyz 0.0 0.0 0.0 0.0 0.0 0.1 + 0 O dx2y2 0.1 44.1 0.0 2.0 11.3 0.0 + 0 O dxy 59.4 3.1 0.0 0.0 0.4 0.0 + 1 H s 0.8 12.2 0.0 0.1 14.9 0.0 + 1 H pz 0.0 0.0 3.2 0.0 0.0 0.0 + 1 H px 0.7 2.3 0.0 0.0 4.2 0.0 + 1 H py 9.5 0.1 0.0 2.6 0.0 0.0 + 2 H s 6.3 0.8 0.0 3.0 0.1 0.0 + 2 H pz 0.0 0.0 0.0 0.0 0.0 99.8 + 2 H px 0.0 0.0 0.0 0.4 0.3 0.0 + 2 H py 2.1 0.4 0.0 2.1 5.0 0.0 + + 30 31 32 33 34 35 + 1.83683 1.90468 2.00675 2.04895 2.39295 2.78613 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 O s 0.0 3.6 0.0 0.2 22.7 43.1 + 0 O pz 0.0 0.0 3.2 0.0 0.0 0.0 + 0 O px 0.1 1.0 0.0 0.1 5.5 9.9 + 0 O py 0.2 0.5 0.0 3.9 0.1 0.1 + 0 O dz2 0.0 0.0 0.0 0.1 0.5 8.5 + 0 O dxz 0.0 0.0 9.6 0.0 0.0 0.0 + 0 O dyz 0.0 0.0 0.1 0.0 0.0 0.0 + 0 O dx2y2 0.0 1.5 0.0 0.8 2.4 18.8 + 0 O dxy 0.0 1.4 0.0 8.2 0.1 0.7 + 1 H s 0.0 0.5 0.0 0.0 0.2 13.2 + 1 H pz 0.0 0.0 87.1 0.0 0.0 0.0 + 1 H px 0.0 0.1 0.0 0.7 67.8 5.1 + 1 H py 0.2 6.5 0.0 79.1 0.5 0.1 + 2 H s 0.0 0.3 0.0 0.1 0.0 0.0 + 2 H px 92.0 6.8 0.0 0.3 0.0 0.1 + 2 H py 7.5 78.0 0.0 6.5 0.1 0.6 + + 36 37 38 39 40 + 3.54802 3.62456 3.63810 3.65816 4.05158 + 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- + 0 O s 0.0 0.5 0.0 0.0 8.4 + 0 O pz 0.0 0.0 0.2 0.0 0.0 + 0 O px 0.0 0.0 0.0 0.0 3.5 + 0 O py 0.0 0.3 0.0 0.1 0.1 + 0 O dz2 0.0 73.6 0.0 3.3 14.1 + 0 O dxz 2.1 0.0 95.7 0.0 0.0 + 0 O dyz 97.9 0.0 2.0 0.0 0.0 + 0 O dx2y2 0.0 23.6 0.0 1.0 56.5 + 0 O dxy 0.0 1.2 0.0 93.4 2.4 + 1 H s 0.0 0.1 0.0 0.0 6.5 + 1 H pz 0.0 0.0 2.0 0.0 0.0 + 1 H px 0.0 0.0 0.0 0.0 8.3 + 1 H py 0.0 0.1 0.0 2.1 0.1 + 2 H s 0.0 0.3 0.0 0.0 0.1 + 2 H py 0.0 0.2 0.0 0.1 0.0 + +---------------------------- +LOEWDIN REDUCED ACTIVE MOs +---------------------------- + + 0 1 2 3 4 5 + -20.63425 -1.17361 -0.78341 -0.47860 -0.32547 -0.16118 + 2.00000 2.00000 1.97394 1.77930 1.24985 0.97048 + -------- -------- -------- -------- -------- -------- + 0 O s 99.6 76.5 2.4 0.0 0.0 1.0 + 0 O pz 0.0 0.0 0.0 0.0 94.1 0.0 + 0 O px 0.0 8.6 63.2 1.1 0.0 0.2 + 0 O py 0.0 0.2 0.9 88.3 0.0 7.1 + 1 H s 0.1 4.4 29.6 0.0 0.0 0.9 + 1 H pz 0.0 0.0 0.0 0.0 5.8 0.0 + 1 H px 0.4 9.3 2.5 0.1 0.0 0.1 + 1 H py 0.0 0.1 0.0 6.0 0.0 0.2 + 2 H s 0.0 0.3 0.0 3.5 0.0 89.2 + + 6 7 8 9 10 11 + 0.65067 0.05753 0.08699 0.18898 0.19328 0.23971 + 0.02644 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 O s 6.8 0.4 0.5 2.1 0.0 4.2 + 0 O pz 0.0 0.0 0.0 0.0 89.5 0.0 + 0 O px 40.1 0.3 1.4 60.6 0.0 22.8 + 0 O py 0.4 2.6 0.2 25.6 0.0 56.6 + 0 O dx2y2 5.6 0.1 0.0 0.5 0.0 2.8 + 1 H s 34.8 91.7 2.2 2.0 0.0 2.6 + 1 H px 9.8 1.4 0.1 0.5 0.0 0.8 + 2 H s 0.1 3.1 92.9 0.9 0.0 3.4 + 2 H pz 0.0 0.0 0.0 0.0 6.9 0.0 + +------------------------------------------------------------------------------ + ORCA POPULATION ANALYSIS +------------------------------------------------------------------------------ +Input electron density ... ho-h_cas_aDZ_scanSA.scfp +Input spin density ... ho-h_cas_aDZ_scanSA.scfr +BaseName (.gbw .S,...) ... ho-h_cas_aDZ_scanSA + + ******************************** + * MULLIKEN POPULATION ANALYSIS * + ******************************** + +------------------------------------------ +MULLIKEN ATOMIC CHARGES AND SPIN DENSITIES +------------------------------------------ + 0 O : -0.195885 0.514441 + 1 H : 0.204925 -0.016028 + 2 H : -0.009040 0.501587 +Sum of atomic charges : -0.0000000 +Sum of atomic spin densities: 1.0000000 + +--------------------------------------------------- +MULLIKEN REDUCED ORBITAL CHARGES AND SPIN DENSITIES +--------------------------------------------------- +CHARGE + 0 O s : 3.908403 s : 3.908403 + pz : 1.237143 p : 4.285074 + px : 1.328822 + py : 1.719109 + dz2 : -0.000017 d : 0.002408 + dxz : 0.001235 + dyz : 0.000022 + dx2y2 : -0.000367 + dxy : 0.001535 + 1 H s : 0.726065 s : 0.726065 + pz : 0.011339 p : 0.069010 + px : 0.034790 + py : 0.022881 + 2 H s : 1.005894 s : 1.005894 + pz : 0.000115 p : 0.003146 + px : 0.000639 + py : 0.002392 + +SPIN + 0 O s : 0.001318 s : 0.001318 + pz : 0.493854 p : 0.512303 + px : 0.017595 + py : 0.000854 + dz2 : 0.000083 d : 0.000820 + dxz : 0.000493 + dyz : 0.000009 + dx2y2 : 0.000179 + dxy : 0.000056 + 1 H s : -0.020775 s : -0.020775 + pz : 0.004526 p : 0.004746 + px : 0.000132 + py : 0.000088 + 2 H s : 0.501161 s : 0.501161 + pz : 0.000046 p : 0.000427 + px : -0.000027 + py : 0.000408 + + + ******************************* + * LOEWDIN POPULATION ANALYSIS * + ******************************* + +----------------------------------------- +LOEWDIN ATOMIC CHARGES AND SPIN DENSITIES +----------------------------------------- + 0 O : 0.095959 0.512449 + 1 H : -0.122884 0.024697 + 2 H : 0.026925 0.462853 + +-------------------------------------------------- +LOEWDIN REDUCED ORBITAL CHARGES AND SPIN DENSITIES +-------------------------------------------------- +CHARGE + 0 O s : 3.580259 s : 3.580259 + pz : 1.176435 p : 4.287859 + px : 1.451019 + py : 1.660405 + dz2 : 0.009172 d : 0.035923 + dxz : 0.000282 + dyz : 0.000005 + dx2y2 : 0.024569 + dxy : 0.001895 + 1 H s : 0.691869 s : 0.691869 + pz : 0.071962 p : 0.431014 + px : 0.247099 + py : 0.111953 + 2 H s : 0.935165 s : 0.935165 + pz : 0.001170 p : 0.037910 + px : 0.002284 + py : 0.034456 + +SPIN + 0 O s : 0.005580 s : 0.005580 + pz : 0.469620 p : 0.505257 + px : 0.012078 + py : 0.023558 + dz2 : 0.000489 d : 0.001612 + dxz : 0.000112 + dyz : 0.000002 + dx2y2 : 0.000761 + dxy : 0.000248 + 1 H s : -0.006889 s : -0.006889 + pz : 0.028727 p : 0.031586 + px : 0.002121 + py : 0.000739 + 2 H s : 0.459465 s : 0.459465 + pz : 0.000467 p : 0.003389 + px : 0.000024 + py : 0.002898 + + + ***************************** + * MAYER POPULATION ANALYSIS * + ***************************** + + NA - Mulliken gross atomic population + ZA - Total nuclear charge + QA - Mulliken gross atomic charge + VA - Mayer's total valence + BVA - Mayer's bonded valence + FA - Mayer's free valence + + ATOM NA ZA QA VA BVA FA + 0 O 8.1959 8.0000 -0.1959 2.2766 0.8973 1.3793 + 1 H 0.7951 1.0000 0.2049 0.9496 0.8852 0.0644 + 2 H 1.0090 1.0000 -0.0090 1.0012 0.0144 0.9868 + + Mayer bond orders larger than 0.100000 +B( 0-O , 1-H ) : 0.8841 + +------------------ +MOLECULAR ORBITALS +------------------ + 0 1 2 3 4 5 + -20.63425 -1.17361 -0.78341 -0.47860 -0.32547 -0.16118 + 2.00000 2.00000 1.97394 1.77930 1.24985 0.97048 + -------- -------- -------- -------- -------- -------- + 0O 1s 1.001278 -0.000611 0.002249 0.000180 0.000000 -0.001152 + 0O 2s 0.001364 0.487739 0.091844 0.001125 0.000000 -0.028181 + 0O 3s -0.006851 0.544778 -0.039776 0.003927 0.000000 -0.043839 + 0O 4s -0.002981 0.063579 -0.030399 0.006450 0.000000 -0.022096 + 0O 1pz -0.000000 0.000000 -0.000000 0.000000 -0.669177 -0.000000 + 0O 1px -0.000002 -0.173293 0.502405 0.071105 0.000000 0.024902 + 0O 1py 0.000014 -0.023923 0.058916 -0.633321 -0.000000 -0.164297 + 0O 2pz 0.000000 0.000000 -0.000000 0.000000 -0.447472 -0.000000 + 0O 2px -0.002680 -0.125006 0.231951 0.049503 0.000000 0.020668 + 0O 2py -0.000295 -0.016319 0.028938 -0.438331 -0.000000 -0.118001 + 0O 3pz -0.000000 0.000000 -0.000000 0.000000 -0.045530 -0.000000 + 0O 3px -0.001100 -0.000481 0.026588 0.009331 0.000000 0.006467 + 0O 3py 0.000029 -0.002618 0.004214 -0.057351 -0.000000 -0.025499 + 0O 1dz2 -0.000162 0.000599 -0.011427 -0.000036 0.000000 -0.000969 + 0O 1dxz -0.000000 0.000000 -0.000000 0.000000 -0.012013 -0.000000 + 0O 1dyz 0.000000 0.000000 0.000000 0.000000 -0.001419 0.000000 + 0O 1dx2y2 0.000044 -0.001351 0.019231 0.002674 0.000000 -0.000977 + 0O 1dxy 0.000010 -0.000419 0.004295 -0.010856 -0.000000 -0.003741 + 0O 2dz2 0.000150 0.004901 0.007694 0.001341 0.000000 -0.001444 + 0O 2dxz 0.000000 -0.000000 -0.000000 0.000000 -0.017799 -0.000000 + 0O 2dyz 0.000000 0.000000 0.000000 0.000000 -0.002637 -0.000000 + 0O 2dx2y2 -0.000343 -0.011614 -0.014235 0.005978 0.000000 -0.000659 + 0O 2dxy -0.000067 -0.002961 -0.002348 -0.015027 -0.000000 -0.003159 + 1H 1s -0.000405 0.018150 0.452254 0.003652 0.000000 -0.000459 + 1H 2s 0.005498 -0.073601 0.068277 -0.006618 -0.000000 0.005301 + 1H 3s 0.000511 -0.004738 0.001222 -0.004538 -0.000000 -0.001432 + 1H 1pz 0.000000 0.000000 -0.000000 0.000000 -0.020190 -0.000000 + 1H 1px 0.000480 -0.017585 -0.055689 0.001936 0.000000 0.002062 + 1H 1py 0.000043 -0.002047 -0.005643 -0.022356 -0.000000 -0.005563 + 1H 2pz -0.000000 0.000000 0.000000 0.000000 -0.005450 -0.000000 + 1H 2px -0.002549 0.009231 0.016463 0.003636 0.000000 0.002707 + 1H 2py -0.000270 0.000747 0.001692 -0.010715 -0.000000 -0.000514 + 2H 1s -0.000009 0.004026 -0.002229 -0.092431 -0.000000 0.582809 + 2H 2s -0.000059 0.000869 -0.001796 -0.059923 -0.000000 0.501501 + 2H 3s -0.000186 0.000676 0.002465 0.003232 -0.000000 0.027059 + 2H 1pz -0.000000 0.000000 -0.000000 0.000000 -0.001060 0.000000 + 2H 1px -0.000011 -0.000021 0.000211 -0.000870 -0.000000 0.000243 + 2H 1py 0.000020 -0.001455 0.000830 0.002940 0.000000 0.004446 + 2H 2pz 0.000000 0.000000 0.000000 0.000000 -0.000826 0.000000 + 2H 2px -0.000069 0.000611 0.001819 -0.002517 -0.000000 0.006385 + 2H 2py 0.000076 -0.002305 0.002018 -0.000063 0.000000 0.009470 + 6 7 8 9 10 11 + 0.65067 0.05753 0.08699 0.18898 0.19328 0.23971 + 0.02644 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0O 1s -0.074379 -0.006463 0.002207 0.016352 -0.000000 0.014688 + 0O 2s -0.310940 0.001685 0.005160 -0.033891 0.000000 0.033526 + 0O 3s -0.289754 0.104432 -0.015874 -0.397267 0.000000 -0.182161 + 0O 4s -0.149641 1.699311 0.277664 -1.660826 0.000000 -1.807203 + 0O 1pz 0.000000 0.000000 0.000000 0.000000 0.154302 0.000000 + 0O 1px -0.757427 -0.034462 -0.004599 0.048164 -0.000000 0.034321 + 0O 1py -0.079315 -0.030320 -0.002830 0.064529 -0.000000 -0.132289 + 0O 2pz -0.000000 0.000000 0.000000 0.000000 0.310587 0.000000 + 0O 2px -0.154236 0.105401 0.026431 -0.014928 -0.000000 -0.083806 + 0O 2py -0.014702 -0.012983 -0.016616 0.113503 -0.000000 -0.285331 + 0O 3pz -0.000000 0.000000 -0.000000 -0.000000 -1.236037 -0.000000 + 0O 3px -0.001644 0.496033 -0.091273 -1.616220 0.000000 -1.508884 + 0O 3py -0.005701 0.055557 0.347237 -0.951110 0.000000 1.503251 + 0O 1dz2 0.015479 -0.001333 0.001092 -0.010900 0.000000 0.000164 + 0O 1dxz -0.000000 -0.000000 0.000000 0.000000 0.012077 -0.000000 + 0O 1dyz 0.000000 0.000000 -0.000000 -0.000000 0.001029 0.000000 + 0O 1dx2y2 -0.031879 0.003144 0.000324 0.005001 -0.000000 0.015387 + 0O 1dxy -0.006891 0.000172 -0.001439 0.005644 -0.000000 -0.007530 + 0O 2dz2 -0.003053 -0.020801 -0.010036 0.039092 -0.000000 0.011669 + 0O 2dxz -0.000000 0.000000 -0.000000 -0.000000 -0.040378 -0.000000 + 0O 2dyz 0.000000 0.000000 0.000000 0.000000 -0.005216 -0.000000 + 0O 2dx2y2 0.000701 0.025569 -0.007933 -0.015861 0.000000 -0.065606 + 0O 2dxy 0.001430 0.004586 0.003819 -0.024197 0.000000 0.026552 + 1H 1s 0.938913 0.056241 -0.019281 0.098046 -0.000000 0.087892 + 1H 2s 0.299548 -0.711554 -0.153166 2.042708 -0.000000 1.697258 + 1H 3s 0.013536 -2.069266 0.923885 0.251358 -0.000000 1.255633 + 1H 1pz 0.000000 -0.000000 0.000000 -0.000000 -0.009912 -0.000000 + 1H 1px -0.050226 0.013341 0.004229 -0.024107 0.000000 -0.027253 + 1H 1py -0.004383 0.000920 0.000316 -0.005876 0.000000 0.005085 + 1H 2pz -0.000000 -0.000000 0.000000 0.000000 0.237618 -0.000000 + 1H 2px -0.054212 0.346167 0.009749 -0.205720 0.000000 -0.244387 + 1H 2py -0.002713 0.037051 -0.045892 0.110492 -0.000000 -0.292346 + 2H 1s -0.012010 0.030265 0.078931 0.005715 0.000000 0.012910 + 2H 2s -0.001284 0.076243 0.555044 0.453145 -0.000000 -0.557868 + 2H 3s 0.003163 0.365108 -1.938985 -0.137599 0.000000 -0.728531 + 2H 1pz -0.000000 0.000000 0.000000 -0.000000 -0.001917 -0.000000 + 2H 1px 0.000026 -0.002137 0.003970 -0.002753 0.000000 -0.000523 + 2H 1py 0.001422 0.001521 -0.011699 0.006002 -0.000000 -0.010974 + 2H 2pz 0.000000 -0.000000 -0.000000 -0.000000 -0.079686 -0.000000 + 2H 2px 0.001104 -0.001545 -0.026396 -0.016974 0.000000 -0.068292 + 2H 2py -0.002068 0.035279 0.117524 -0.204436 0.000000 0.187486 + 12 13 14 15 16 17 + 0.29072 0.31766 0.34085 0.39174 0.44113 0.45854 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0O 1s -0.006771 0.005432 0.000000 -0.000000 0.004403 -0.017986 + 0O 2s -0.112919 0.009915 0.000000 0.000000 -0.011791 0.008172 + 0O 3s -0.053605 -0.103156 -0.000000 0.000000 -0.243134 0.516721 + 0O 4s 5.497373 -1.318417 -0.000000 0.000000 -2.538819 0.970089 + 0O 1pz 0.000000 0.000000 0.024927 -0.086046 0.000000 0.000000 + 0O 1px 0.070132 -0.003883 -0.000000 -0.000000 -0.021103 0.030140 + 0O 1py -0.029170 -0.047831 -0.000000 0.000000 -0.104262 -0.060848 + 0O 2pz 0.000000 -0.000000 0.109512 -0.403252 -0.000000 0.000000 + 0O 2px 0.602251 -0.064746 -0.000000 -0.000000 -0.191394 0.079842 + 0O 2py -0.043194 -0.199576 0.000000 -0.000000 -0.222350 -0.305099 + 0O 3pz -0.000000 -0.000000 -0.491628 -0.858871 0.000000 0.000000 + 0O 3px 1.256250 -0.772769 -0.000000 0.000000 0.062859 0.606120 + 0O 3py 0.744058 -0.586823 -0.000000 0.000000 -0.922795 -0.858993 + 0O 1dz2 0.003745 -0.002794 -0.000000 0.000000 -0.008072 0.001835 + 0O 1dxz 0.000000 -0.000000 -0.000330 0.030291 0.000000 -0.000000 + 0O 1dyz -0.000000 0.000000 0.003218 0.003356 -0.000000 0.000000 + 0O 1dx2y2 -0.000915 -0.003256 0.000000 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-0.010490 -0.000000 + 2H 1pz -0.000000 0.000000 0.005261 0.000000 0.000000 1.140182 + 2H 1px -0.004841 0.001368 -0.000000 0.070008 0.058383 -0.000000 + 2H 1py -0.063763 -0.034710 0.000000 -0.147692 -0.257319 -0.000000 + 2H 2pz -0.000000 0.000000 0.002148 0.000000 0.000000 -0.560088 + 2H 2px -0.153299 -0.008249 0.000000 -0.095370 -0.007267 0.000000 + 2H 2py 0.572670 0.297717 -0.000000 0.629525 0.199003 0.000000 + 30 31 32 33 34 35 + 1.83683 1.90468 2.00675 2.04895 2.39295 2.78613 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0O 1s 0.004053 0.149453 0.000000 -0.045244 -0.522498 0.782617 + 0O 2s 0.008565 0.348772 0.000000 -0.102822 -1.179230 1.539224 + 0O 3s -0.007624 -0.626310 -0.000000 0.168359 1.509643 -4.754676 + 0O 4s 0.102356 0.481179 -0.000000 0.219951 0.791696 -3.422356 + 0O 1pz 0.000000 0.000000 0.015376 0.000000 -0.000000 -0.000000 + 0O 1px 0.005234 -0.108271 -0.000000 0.005942 -0.550168 -0.035578 + 0O 1py 0.037171 0.079366 0.000000 -0.053911 -0.055668 -0.019969 + 0O 2pz -0.000000 0.000000 -0.492805 -0.000000 0.000000 0.000000 + 0O 2px 0.006313 0.109710 0.000000 0.000665 0.362838 -2.786365 + 0O 2py -0.108627 0.094752 -0.000000 0.515629 0.030828 -0.261962 + 0O 3pz 0.000000 -0.000000 0.131294 0.000000 -0.000000 0.000000 + 0O 3px 0.213087 -0.068159 -0.000000 0.189003 0.114370 -1.090749 + 0O 3py -0.053278 0.271402 0.000000 -0.166103 -0.074887 -0.070150 + 0O 1dz2 -0.005016 0.024859 0.000000 -0.014452 -0.000979 -0.194751 + 0O 1dxz 0.000000 -0.000000 0.072575 0.000000 0.000000 0.000000 + 0O 1dyz 0.000000 0.000000 0.007465 0.000000 -0.000000 -0.000000 + 0O 1dx2y2 0.004173 0.035116 0.000000 -0.003060 0.026487 0.258530 + 0O 1dxy -0.005569 -0.001513 0.000000 -0.077955 0.005717 0.045530 + 0O 2dz2 -0.010341 -0.083536 0.000000 -0.045995 0.059665 0.702202 + 0O 2dxz -0.000000 0.000000 -0.745914 -0.000000 0.000000 0.000000 + 0O 2dyz -0.000000 0.000000 -0.078252 -0.000000 -0.000000 0.000000 + 0O 2dx2y2 -0.000036 0.086891 0.000000 -0.160047 -0.050152 -1.208927 + 0O 2dxy -0.023565 0.206197 -0.000000 0.705329 -0.034563 -0.248345 + 1H 1s 0.021257 -0.159155 0.000000 -0.033532 0.048355 2.409160 + 1H 2s -0.166698 0.237947 0.000000 -0.291895 -1.244228 5.073579 + 1H 3s -0.008846 0.107151 0.000000 -0.094892 -0.269067 0.460401 + 1H 1pz 0.000000 -0.000000 1.340180 0.000000 -0.000000 -0.000000 + 1H 1px 0.008390 -0.032857 -0.000000 0.140241 -1.134373 -1.061545 + 1H 1py 0.027802 -0.364348 0.000000 -1.294392 -0.087573 -0.125362 + 1H 2pz -0.000000 0.000000 -0.161883 -0.000000 0.000000 -0.000000 + 1H 2px -0.033015 -0.219371 -0.000000 0.028989 1.066885 -1.579895 + 1H 2py 0.160748 0.100323 -0.000000 0.220762 0.119900 -0.177232 + 2H 1s -0.007067 0.096256 -0.000000 0.013586 0.006623 -0.013746 + 2H 2s 0.022019 -0.290975 0.000000 -0.058380 0.059806 0.019151 + 2H 3s 0.014533 -0.277086 -0.000000 0.104096 0.069566 -0.082830 + 2H 1pz 0.000000 -0.000000 0.005022 0.000000 -0.000000 0.000000 + 2H 1px 1.098706 0.311924 0.000000 -0.033979 0.022006 -0.049575 + 2H 1py 0.314924 -1.044306 -0.000000 0.301780 -0.042388 0.126298 + 2H 2pz -0.000000 0.000000 0.000195 -0.000000 0.000000 -0.000000 + 2H 2px -0.562785 -0.267590 0.000000 -0.112823 0.030575 0.015075 + 2H 2py -0.168260 0.754746 0.000000 -0.121904 -0.018670 0.027336 + 36 37 38 39 40 + 3.54802 3.62456 3.63810 3.65816 4.05158 + 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- + 0O 1s -0.000000 -0.058206 0.000000 -0.015860 -0.292928 + 0O 2s -0.000000 -0.111831 0.000000 -0.029442 -0.524227 + 0O 3s 0.000000 0.380785 -0.000000 0.117640 2.460225 + 0O 4s 0.000000 -0.446113 0.000000 -0.111768 1.400610 + 0O 1pz 0.002228 0.000000 0.026807 0.000000 -0.000000 + 0O 1px 0.000000 0.015695 -0.000000 0.003616 0.192653 + 0O 1py -0.000000 0.034650 -0.000000 -0.009110 0.014909 + 0O 2pz -0.006900 -0.000000 -0.112073 -0.000000 -0.000000 + 0O 2px 0.000000 0.116206 -0.000000 0.047904 1.540858 + 0O 2py 0.000000 -0.085145 -0.000000 0.068340 0.176398 + 0O 3pz 0.035384 -0.000000 -0.227938 -0.000000 -0.000000 + 0O 3px 0.000000 -0.029828 0.000000 -0.034392 0.222587 + 0O 3py 0.000000 -0.351242 -0.000000 0.169483 0.131433 + 0O 1dz2 -0.000000 -1.032275 0.000000 -0.220188 -0.568326 + 0O 1dxz 0.168692 0.000000 1.185063 0.000000 -0.000000 + 0O 1dyz -1.157500 0.000000 0.172219 0.000000 0.000000 + 0O 1dx2y2 0.000000 -0.569594 0.000000 0.124561 1.113478 + 0O 1dxy 0.000000 0.137852 0.000000 -1.171926 0.230943 + 0O 2dz2 -0.000000 0.554479 -0.000000 0.119095 -0.054616 + 0O 2dxz -0.083601 -0.000000 -0.685434 -0.000000 0.000000 + 0O 2dyz 0.588094 -0.000000 -0.099982 -0.000000 -0.000000 + 0O 2dx2y2 0.000000 0.424175 -0.000000 -0.034288 -0.041213 + 0O 2dxy -0.000000 -0.074975 -0.000000 0.690050 -0.001460 + 1H 1s -0.000000 -0.174636 0.000000 -0.058531 -1.502437 + 1H 2s -0.000000 0.104321 -0.000000 -0.019751 -2.095258 + 1H 3s -0.000000 -0.030699 -0.000000 0.033607 -0.115693 + 1H 1pz -0.005642 -0.000000 -0.140346 -0.000000 -0.000000 + 1H 1px 0.000000 0.067504 -0.000000 0.009405 1.109996 + 1H 1py 0.000000 0.005938 -0.000000 0.152021 0.116959 + 1H 2pz -0.000691 0.000000 0.427522 0.000000 0.000000 + 1H 2px 0.000000 0.071407 -0.000000 0.071275 0.774432 + 1H 2py 0.000000 0.144162 0.000000 -0.418311 0.044489 + 2H 1s 0.000000 -0.067847 0.000000 -0.031410 0.013312 + 2H 2s -0.000000 0.382235 -0.000000 0.094318 -0.119396 + 2H 3s 0.000000 0.064939 -0.000000 -0.015769 -0.021793 + 2H 1pz 0.026123 -0.000000 -0.007200 -0.000000 -0.000000 + 2H 1px 0.000000 0.006947 -0.000000 -0.000965 -0.004234 + 2H 1py -0.000000 -0.048346 0.000000 -0.023253 0.004496 + 2H 2pz -0.092987 0.000000 0.021786 0.000000 0.000000 + 2H 2px -0.000000 0.069865 -0.000000 0.022806 0.006127 + 2H 2py 0.000000 -0.225187 0.000000 -0.101213 0.056252 + + + +------------------------------------------------------------- + Forming the transition density ... done in 0.0 sec +------------------------------------------------------------- +Memory for address arrays ... done +Make address arrays ... done +Memory for buffers ... done +Setting up spin-function prototypes ... (MAXOPEN=4) 2 4 6 done +Trivial cases - DOMO's ... done ( 0.0 MB) +Number of open shells ... 2 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Number of open shells ... 4 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Coupling container construction done +Memory for address arrays ... done +Make address arrays ... done +Memory for buffers ... done +Setting up spin-function prototypes ... (MAXOPEN=4) 0 2 4 6 done +Trivial cases - DOMO's ... done ( 0.0 MB) +Number of open shells ... 0 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Number of open shells ... 2 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Number of open shells ... 4 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Coupling container construction done + +-------------- +CASSCF TIMINGS +-------------- + +Total time ... 5.6 sec +Sum of individual times ... 4.4 sec ( 77.5%) + +Calculation of AO operators + F(Core) operator ... 0.0 sec ( 0.6%) + G(Act) operator ... 0.1 sec ( 1.8%) +Calculation of MO transformed quantities + J(MO) operators ... 2.0 sec ( 35.3%) + AO->MO one electron integrals ... 0.0 sec ( 0.0%) +Configuration interaction steps + CI-setup phase ... 0.2 sec ( 3.3%) + CI-solution phase ... 1.9 sec ( 34.5%) + Generation of densities ... 0.0 sec ( 0.2%) +Orbital improvement steps + Orbital gradient ... 0.0 sec ( 0.1%) + O(1) converger ... 0.1 sec ( 1.2%) +CPCM steps + Total CPCM time ... 0.0 sec ( 0.1%) +Properties ... 0.0 sec ( 0.1%) + SOC integral calculation ... 0.0 sec ( 0.0%) + SSC RMEs (incl. integrals) ... 0.0 sec ( 0.0%) + SOC RMEs ... 0.0 sec ( 0.0%) + +Maximum memory used throughout the entire CASSCF-calculation: 30.8 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +------------------------------------------------------------------------------ + ORCA PROPERTY INTEGRAL CALCULATIONS +------------------------------------------------------------------------------ + +GBWName ... ho-h_cas_aDZ_scanSA.gbw +Number of atoms ... 3 +Number of basis functions ... 47 +Max core memory ... 2000 MB + +Dipole integrals ... YES +Quadrupole integrals ... NO +Linear momentum integrals ... NO +Angular momentum integrals ... YES +Higher moments length integrals ... NO +Higher moments velocity integrals ... NO +Kinetic energy integrals ... NO +GIAO right hand sides ... NO +GIAO dipole derivative integrals ... NO +SOC integrals ... NO +EPR diamagnetic integrals (GIAO) ... NO +EPR gauge integrals ... NO +Field gradient integrals ... NO ( 0 nuclei) +Spin-dipole/Fermi contact integrals ... NO ( 0 nuclei) +Contact density integrals ... NO ( 0 nuclei) +Nucleus-orbit integrals ... NO ( 0 nuclei) +Geometric perturbations ... NO ( 3 nuclei) + +Choice of electric origin ... Center of mass +Position of electric origin ... ( -0.1240, -2.2025, -0.0080) +Choice of magnetic origin ... GIAO +Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) + +Calculating integrals ... Electric Dipole (Length) done ( 0.0 sec) +Calculating integrals ... Angular Momentum (ElOri) done ( 0.0 sec) + +Property integrals calculated in 0.0 sec + +Maximum memory used throughout the entire PROPINT-calculation: 3.7 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + ORCA-CASSCF +------------------------------------------------------------------------------- + +Setting up the integral package ... done + + +========================================== +CASSCF UV, CD spectra and dipole moments +========================================== + +---------------------------------------------------------------------------------------------------- + ABSORPTION SPECTRUM VIA TRANSITION ELECTRIC DIPOLE MOMENTS +---------------------------------------------------------------------------------------------------- + Transition Energy Energy Wavelength fosc(D2) D2 DX DY DZ + (eV) (cm-1) (nm) (au**2) (au) (au) (au) +---------------------------------------------------------------------------------------------------- + 0-1A -> 1-1A 0.288923 2330.3 4291.2 0.000000316 0.00004 0.00000 -0.00000 -0.00668 + +------------------------------------------------------------------------------------------ + CD SPECTRUM VIA TRANSITION ELECTRIC DIPOLE MOMENTS +------------------------------------------------------------------------------------------ + Transition Energy Energy Wavelength R MX MY MZ + (eV) (cm-1) (nm) (1e40*cgs) (au) (au) (au) +------------------------------------------------------------------------------------------ + 0-1A -> 1-1A 0.288923 2330.3 4291.2 -0.00000 0.48189 0.05571 0.00000 +Calculating Transition_Moments ... + +-------------- +CASSCF TIMINGS +-------------- + +Total time ... 0.1 sec +Sum of individual times ... 0.1 sec ( 62.3%) + +Calculation of AO operators +Calculation of MO transformed quantities +Configuration interaction steps + CI-setup phase ... 0.1 sec ( 62.3%) +Orbital improvement steps + +Maximum memory used throughout the entire CASSCF-calculation: 29.5 MB + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -75.920063826693 +------------------------- -------------------- + + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) +Two-electron gradient (SHARK) ... done ( 0.0 sec) + +WARNING: THERE ARE 3 CONSTRAINED CARTESIAN COORDINATES + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 O : -0.015515179 0.000338829 0.000000000 + 2 H : 0.015369308 0.001175973 -0.000000000 + 3 H : 0.000145870 -0.001514803 0.000000000 + +Difference to translation invariance: + : -0.0000000000 0.0000000000 0.0000000000 + +Difference to rotation invariance: + : -0.0000000000 0.0000000000 -0.0000049422 + +Norm of the Cartesian gradient ... 0.0219260129 +RMS gradient ... 0.0073086710 +MAX gradient ... 0.0155151788 + +------- +TIMINGS +------- + +Total SCF gradient time .... 0.025 sec + +Densities .... 0.002 sec ( 8.3%) +One electron gradient .... 0.004 sec ( 16.0%) +Two electron gradient .... 0.018 sec ( 69.9%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 11.5 MB +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (2022 redundants) done +Validating the new internal coordinates .... (2022 redundants) done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 3 +Number of internal coordinates .... 6 +Current Energy .... -75.920063827 Eh +Current gradient norm .... 0.021926013 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.300 +Evaluating the initial hessian .... (Almloef) done +Projecting the Hessian .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.999243737 +Lowest eigenvalues of augmented Hessian: + -0.000514734 0.054427963 0.421969095 1000.000000000 1000.000000000 +Length of the computed step .... 0.038913281 +The final length of the internal step .... 0.038913281 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0158862805 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0082715518 RMS(Int)= 0.0158846568 +Imposing constraints: + Iter 0: RMS(Cart)= 0.0000065820 RMS(Int)= 0.0000100310 +CONVERGED +done +Storing new coordinates .... done + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + RMS gradient 0.0059215225 0.0001000000 NO + MAX gradient 0.0137911591 0.0003000000 NO + RMS step 0.0158862805 0.0020000000 NO + MAX step 0.0333385378 0.0040000000 NO + ........................................................ + Max(Bonds) 0.0176 Max(Angles) 0.40 + Max(Dihed) 0.00 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(H 1,O 0) 0.9969 0.014043 -0.0176 0.9792 + 2. B(H 2,O 0) 2.3467 -0.002456 -0.0000 2.3467 C + 3. B(H 2,H 1) 2.6499 0.001350 -0.0095 2.6404 + 4. A(H 1,O 0,H 2) 96.40 -0.001834 -0.07 96.33 + 5. A(O 0,H 1,H 2) 61.65 -0.001145 0.40 62.04 + 6. A(O 0,H 2,H 1) 21.95 0.002979 -0.32 21.63 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 6.201 %) +Internal coordinates : 0.000 s ( 0.422 %) +B/P matrices and projection : 0.000 s ( 3.019 %) +Hessian update/contruction : 0.002 s (48.994 %) +Making the step : 0.000 s ( 1.136 %) +Converting the step to Cartesian: 0.000 s ( 1.169 %) +Storing new data : 0.001 s (17.468 %) +Checking convergence : 0.000 s ( 0.032 %) +Final printing : 0.001 s (21.494 %) +Total time : 0.003 s + +Time for energy+gradient : 14.107 s +Time for complete geometry iter : 15.432 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 2 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + O -0.084790 -1.299839 -0.004254 + H 0.888659 -1.193774 -0.004254 + H -0.594437 0.990817 -0.004254 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 O 8.0000 0 15.999 -0.160229 -2.456339 -0.008039 + 1 H 1.0000 0 1.008 1.679322 -2.255907 -0.008039 + 2 H 1.0000 0 1.008 -1.123324 1.872373 -0.008039 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + H 1 0 0 0.979209551144 0.00000000 0.00000000 + H 1 2 0 2.346666641496 96.32516353 0.00000000 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + H 1 0 0 1.850437879383 0.00000000 0.00000000 + H 1 2 0 4.434557280037 96.32516353 0.00000000 + + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021, v3 2022-2024 +------------------------------------------------------------------------------ + + +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 3 +Number of basis functions ... 47 +Number of shells ... 25 +Maximum angular momentum ... 2 +Integral batch strategy ... SHARK/LIBINT Hybrid +RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) +Printlevel ... 1 +Contraction scheme used ... PARTIAL GENERAL contraction +Prescreening option ... SCHWARTZ + Thresh ... 2.500e-11 + Tcut ... 2.500e-12 + Tpresel ... 2.500e-12 +Coulomb Range Separation ... NOT USED +Exchange Range Separation ... NOT USED +Multipole approximations ... NOT USED +Finite Nucleus Model ... NOT USED +CABS basis ... NOT available +Auxiliary Coulomb fitting basis ... NOT available +Auxiliary J/K fitting basis ... NOT available +Auxiliary Correlation fitting basis ... NOT available +Auxiliary 'external' fitting basis ... NOT available + +Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 25 +Save PGC pre-screening integrals ... done ( 0.0 sec) Dimension = 25 +Calculate PGC overlap integrals ... done ( 0.0 sec) Dimension = 19 +Calculating pre-screening integrals (ORCA) ... done ( 0.1 sec) Dimension = 19 +Check shell pair data ... done ( 0.0 sec) +Shell pair information +Shell pair cut-off parameter TPreSel ... 2.5e-12 +Total number of shell pairs ... 325 +Shell pairs after pre-screening ... 325 +Total number of primitive shell pairs ... 505 +Primitive shell pairs kept ... 481 + la=0 lb=0: 136 shell pairs + la=1 lb=0: 112 shell pairs + la=1 lb=1: 28 shell pairs + la=2 lb=0: 32 shell pairs + la=2 lb=1: 14 shell pairs + la=2 lb=2: 3 shell pairs + +Calculating one electron integrals ... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 6.327725472372 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 3.179e-03 +Time for diagonalization ... 0.000 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.001 sec +Total time needed ... 0.005 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit +Diffuse basis detected: some atoms will have their outermost + angular grid increased by 1. + +Total number of grid points ... 13600 +Total number of batches ... 214 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4533 + +--------------------- +SHARK GRID GENERATION +--------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit +Diffuse basis detected: some atoms will have their outermost + angular grid increased by 1. +Steep s-basis detected: some atoms will have their radial + grid points doubled. + +Total number of grid points ... 20155 +Total number of batches ... 316 +Average number of points per batch ... 63 +Average number of grid points per atom ... 6718 +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 0.3 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 11.4 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +Occupation numbers will be reassigned to an Aufbau configuration + **** ENERGY FILE WAS UPDATED (ho-h_cas_aDZ_scanSA.en.tmp) **** +Finished Guess after 0.3 sec +Maximum memory used throughout the entire GUESS-calculation: 3.6 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + ORCA-CASSCF +------------------------------------------------------------------------------- + +Setting up the integral package ... Building the CAS space ... done (35 configurations for Mult=3) +Building the CAS space ... done (45 configurations for Mult=1) + +SYSTEM-SPECIFIC SETTINGS: +Number of active electrons ... 6 +Number of active orbitals ... 5 +Total number of electrons ... 10 +Total number of orbitals ... 41 + +Determined orbital ranges: + Internal 0 - 1 ( 2 orbitals) + Active 2 - 6 ( 5 orbitals) + External 7 - 40 ( 34 orbitals) +Number of rotation parameters ... 248 + +CI-STEP: +CI strategy ... General CI +Number of multiplicity blocks ... 2 +BLOCK 0 WEIGHT= 0.5000 + Multiplicity ... 3 + #(Configurations) ... 35 + #(CSFs) ... 45 + #(Roots) ... 1 + ROOT=0 WEIGHT= 0.500000 + +BLOCK 1 WEIGHT= 0.5000 + Multiplicity ... 1 + #(Configurations) ... 45 + #(CSFs) ... 50 + #(Roots) ... 2 + ROOT=0 WEIGHT= 0.250000 + ROOT=1 WEIGHT= 0.250000 + + PrintLevel ... 1 + N(GuessMat) ... 2048 + MaxDim(CI) ... 10 + MaxIter(CI) ... 64 + Energy Tolerance CI ... 2.50e-09 + Residual Tolerance CI ... 2.50e-09 + Shift(CI) ... 1.00e-04 + +INTEGRAL-TRANSFORMATION-STEP: + Algorithm ... EXACT + +ORBITAL-IMPROVEMENT-STEP: + Algorithm ... SuperCI(PT) + Default Parametrization ... CAYLEY + Act-Act rotations ... depends on algorithm used + + Note: SuperCI(PT) will ignore FreezeIE, FreezeAct and FreezeGrad. In general Default settings are encouraged. + In conjunction with ShiftUp, ShiftDn or GradScaling the performance of SuperCI(PT) is less optimal. + + MaxRot ... 2.00e-01 + Max. no of vectors (DIIS) ... 15 + DThresh (cut-off) metric ... 1.00e-06 + Switch step at gradient ... 3.00e-02 + Switch step at iteration ... 50 + Switch step to ... SuperCI(PT) + +SCF-SETTINGS: + Incremental ... on + RIJCOSX approximation ... off + RI-JK approximation ... off + AO integral handling ... DIRECT + Integral Neglect Thresh ... 2.50e-11 + Primitive cutoff TCut ... 2.50e-12 + Energy convergence tolerance ... 2.50e-08 + Orbital gradient convergence ... 2.50e-04 + Max. number of iterations ... 75 + + +FINAL ORBITALS: + Active Orbitals ... natural + Internal Orbitals ... canonical + External Orbitals ... canonical + +------------------ +CAS-SCF ITERATIONS +------------------ + + +MACRO-ITERATION 1: + --- Inactive Energy E0 = -64.35163062 Eh +CI-ITERATION 0: + -75.917558151 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.926496982 0.000000000000 ( 0.00) + -75.915840879 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + + <<<<<<<<<<<<<<<<<>>>>>>>>>>>>>>>>> + +BLOCK 0 MULT= 3 NROOTS= 1 +ROOT 0: E= -75.9175581509 Eh + 0.97604 [ 34]: 22110 + 0.01114 [ 3]: 02112 + 0.01071 [ 29]: 21120 + +BLOCK 1 MULT= 1 NROOTS= 2 +ROOT 0: E= -75.9264969823 Eh + 0.77690 [ 38]: 21210 + 0.18194 [ 44]: 22200 + 0.02777 [ 31]: 20220 + 0.00888 [ 2]: 01212 +ROOT 1: E= -75.9158408791 Eh 0.290 eV 2338.7 cm**-1 + 0.97184 [ 43]: 22110 + 0.01503 [ 36]: 21120 + 0.01111 [ 5]: 02112 + + <<<<<<<<<<<<<<<<<>>>>>>>>>>>>>>>>> + + E(CAS)= -75.919363541 Eh DE= 0.000000e+00 + --- Energy gap subspaces: Ext-Act = -0.615 Act-Int = 0.379 + N(occ)= 1.97565 1.77925 1.24986 0.97054 0.02470 + ||g|| = 2.666974e-01 Max(G)= -2.519938e-01 Rot=6,0 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.017316736 Max(X)(2,1) = -0.012178885 + --- SFit(Active Orbitals) + +MACRO-ITERATION 2: + --- Inactive Energy E0 = -64.36522784 Eh +CI-ITERATION 0: + -75.918488130 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.927346860 0.000000000000 ( 0.00) + -75.916760816 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.920270984 Eh DE= -9.074432e-04 + --- Energy gap subspaces: Ext-Act = -0.619 Act-Int = 0.389 + N(occ)= 1.97547 1.77922 1.24986 0.97056 0.02489 + ||g|| = 2.476318e-02 Max(G)= -1.238371e-02 Rot=6,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.007145560 Max(X)(2,1) = 0.005181296 + --- SFit(Active Orbitals) + +MACRO-ITERATION 3: + --- Inactive Energy E0 = -64.35735189 Eh +CI-ITERATION 0: + -75.918521150 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.927406787 0.000000000000 ( 0.00) + -75.916794348 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.920310859 Eh DE= -3.987459e-05 + --- Energy gap subspaces: Ext-Act = -0.619 Act-Int = 0.385 + N(occ)= 1.97552 1.77925 1.24986 0.97054 0.02484 + ||g|| = 1.311768e-02 Max(G)= -8.833047e-03 Rot=6,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.003253718 Max(X)(2,1) = 0.002501892 + --- SFit(Active Orbitals) + +MACRO-ITERATION 4: + --- Inactive Energy E0 = -64.35275511 Eh +CI-ITERATION 0: + -75.918536294 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.927428731 0.000000000000 ( 0.00) + -75.916808251 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.920327393 Eh DE= -1.653394e-05 + --- Energy gap subspaces: Ext-Act = -0.620 Act-Int = 0.382 + N(occ)= 1.97558 1.77926 1.24986 0.97052 0.02478 + ||g|| = 6.897070e-03 Max(G)= -4.577136e-03 Rot=6,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.002840371 Max(X)(2,1) = 0.002404022 + --- SFit(Active Orbitals) + +MACRO-ITERATION 5: + --- Inactive Energy E0 = -64.34394714 Eh +CI-ITERATION 0: + -75.918545251 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.927439129 0.000000000000 ( 0.00) + -75.916815087 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.920336180 Eh DE= -8.787266e-06 + --- Energy gap subspaces: Ext-Act = -0.624 Act-Int = 0.376 + N(occ)= 1.97570 1.77927 1.24986 0.97052 0.02466 + ||g|| = 2.125012e-03 Max(G)= -9.948731e-04 Rot=6,0 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.001507093 Max(X)(2,1) = 0.001340568 + --- SFit(Active Orbitals) + +MACRO-ITERATION 6: + --- Inactive Energy E0 = -64.33843523 Eh +CI-ITERATION 0: + -75.918546028 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.927440294 0.000000000000 ( 0.00) + -75.916815864 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.920337054 Eh DE= -8.737970e-07 + --- Energy gap subspaces: Ext-Act = -0.625 Act-Int = 0.372 + N(occ)= 1.97577 1.77927 1.24986 0.97051 0.02459 + ||g|| = 6.478794e-04 Max(G)= -3.325888e-04 Rot=6,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.000298258 Max(X)(2,1) = 0.000241844 + --- SFit(Active Orbitals) + +MACRO-ITERATION 7: + --- Inactive Energy E0 = -64.33759362 Eh +CI-ITERATION 0: + -75.918546320 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.927439591 0.000000000000 ( 0.00) + -75.916816182 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.920337103 Eh DE= -4.955784e-08 + --- Energy gap subspaces: Ext-Act = -0.625 Act-Int = 0.371 + N(occ)= 1.97577 1.77927 1.24986 0.97051 0.02458 + ||g|| = 1.921068e-04 Max(G)= -6.910491e-05 Rot=6,1 + ---- THE CAS-SCF GRADIENT HAS CONVERGED ---- + --- FINALIZING ORBITALS --- + ---- DOING ONE FINAL ITERATION FOR PRINTING ---- + --- Canonicalize Internal Space + --- Canonicalize External Space + +MACRO-ITERATION 8: + --- Inactive Energy E0 = -64.33759362 Eh + --- All densities will be recomputed +CI-ITERATION 0: + -75.918546320 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.927439591 0.000000000000 ( 0.00) + -75.916816182 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.920337103 Eh DE= 2.599165e-11 + --- Energy gap subspaces: Ext-Act = -0.625 Act-Int = 0.371 + N(occ)= 1.97578 1.77927 1.24986 0.97051 0.02458 + ||g|| = 1.921068e-04 Max(G)= 6.908553e-05 Rot=6,1 +-------------- +CASSCF RESULTS +-------------- + +Final CASSCF energy : -75.920337103 Eh -2065.8974 eV + + +--------------------------------------------- +CAS-SCF STATES FOR BLOCK 0 MULT= 3 NROOTS= 1 +--------------------------------------------- + +ROOT 0: E= -75.9185463198 Eh + 0.97627 [ 34]: 22110 + 0.01106 [ 3]: 02112 + 0.01053 [ 29]: 21120 + + +--------------------------------------------- +CAS-SCF STATES FOR BLOCK 1 MULT= 1 NROOTS= 2 +--------------------------------------------- + +ROOT 0: E= -75.9274395908 Eh + 0.77795 [ 38]: 21210 + 0.18124 [ 44]: 22200 + 0.02749 [ 31]: 20220 + 0.00883 [ 2]: 01212 +ROOT 1: E= -75.9168161821 Eh 0.289 eV 2331.6 cm**-1 + 0.97206 [ 43]: 22110 + 0.01487 [ 36]: 21120 + 0.01103 [ 5]: 02112 + + +----------------------------- +SA-CASSCF TRANSITION ENERGIES +------------------------------ + +LOWEST ROOT (ROOT 0 ,MULT 1) = -75.927439591 Eh -2066.091 eV + +STATE ROOT MULT DE/a.u. DE/eV DE/cm**-1 + 1: 0 3 0.008893 0.242 1951.8 + 2: 1 1 0.010623 0.289 2331.6 + + +-------------- +DENSITY MATRIX +-------------- + + 0 1 2 3 4 + 0 1.975782 0.000000 -0.000000 -0.000000 -0.000000 + 1 0.000000 1.779271 -0.000000 0.000000 0.000000 + 2 -0.000000 -0.000000 1.249859 0.000000 0.000000 + 3 -0.000000 0.000000 0.000000 0.970513 0.000000 + 4 -0.000000 0.000000 0.000000 0.000000 0.024575 +Trace of the electron density: 6.000000 +Extracting Spin-Density from 2-RDM (MULT=3) ... done +Extracting Spin-Density from 2-RDM (MULT=1) ... done + +------------------- +SPIN-DENSITY MATRIX +------------------- + + 0 1 2 3 4 + 0 0.000446 -0.000048 0.000000 -0.000558 0.017686 + 1 -0.000048 0.005486 0.000000 0.051440 0.000717 + 2 0.000000 0.000000 0.499010 -0.000000 -0.000000 + 3 -0.000558 0.051440 -0.000000 0.494502 -0.000441 + 4 0.017686 0.000717 -0.000000 -0.000441 0.000555 +Trace of the spin density: 1.000000 + +----------------- +ENERGY COMPONENTS +----------------- + +One electron energy : -116.995791629 Eh -3183.6173 eV +Two electron energy : 34.747729053 Eh 945.5338 eV +Nuclear repulsion energy : 6.327725472 Eh 172.1862 eV + ---------------- + -75.920337103 + +Kinetic energy : 75.861077186 Eh 2064.2849 eV +Potential energy : -151.781414289 Eh -4130.1823 eV +Virial ratio : -2.000781164 + ---------------- + -75.920337103 + +Core energy : -64.337593616 Eh -1750.7149 eV + + +---------------------------- +LOEWDIN REDUCED ACTIVE MOs +---------------------------- + + 0 1 2 3 4 5 + -20.63291 -1.16932 -0.79834 -0.47918 -0.32606 -0.16133 + 2.00000 2.00000 1.97578 1.77927 1.24986 0.97051 + -------- -------- -------- -------- -------- -------- + 0 O s 99.5 75.8 2.6 0.0 0.0 1.0 + 0 O pz 0.0 0.0 0.0 0.0 93.8 0.0 + 0 O px 0.0 9.1 62.8 1.2 0.0 0.3 + 0 O py 0.0 0.2 0.9 87.9 0.0 7.1 + 1 H s 0.1 4.5 29.7 0.0 0.0 0.9 + 1 H pz 0.0 0.0 0.0 0.0 6.0 0.0 + 1 H px 0.4 9.4 2.5 0.1 0.0 0.1 + 1 H py 0.0 0.1 0.0 6.3 0.0 0.2 + 2 H s 0.0 0.3 0.0 3.5 0.0 89.2 + + 6 7 8 9 10 11 + 0.68254 0.05723 0.08694 0.18880 0.19290 0.23948 + 0.02458 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 O s 7.0 0.4 0.5 1.9 0.0 4.3 + 0 O pz 0.0 0.0 0.0 0.0 89.6 0.0 + 0 O px 39.8 0.3 1.4 60.8 0.0 22.7 + 0 O py 0.5 2.7 0.2 25.6 0.0 56.7 + 0 O dx2y2 5.5 0.1 0.0 0.5 0.0 2.8 + 1 H s 34.5 91.7 2.1 1.9 0.0 2.6 + 1 H px 10.2 1.4 0.1 0.5 0.0 0.7 + 2 H s 0.1 3.1 92.9 0.9 0.0 3.4 + 2 H pz 0.0 0.0 0.0 0.0 6.8 0.0 + + +------------------------------------------------------------- + Forming the transition density ... done in 0.0 sec +------------------------------------------------------------- +Memory for address arrays ... done +Make address arrays ... done +Memory for buffers ... done +Setting up spin-function prototypes ... (MAXOPEN=4) 2 4 6 done +Trivial cases - DOMO's ... done ( 0.0 MB) +Number of open shells ... 2 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Number of open shells ... 4 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Coupling container construction done +Memory for address arrays ... done +Make address arrays ... done +Memory for buffers ... done +Setting up spin-function prototypes ... (MAXOPEN=4) 0 2 4 6 done +Trivial cases - DOMO's ... done ( 0.0 MB) +Number of open shells ... 0 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Number of open shells ... 2 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Number of open shells ... 4 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Coupling container construction done + +-------------- +CASSCF TIMINGS +-------------- + +Total time ... 5.4 sec +Sum of individual times ... 5.0 sec ( 92.6%) + +Calculation of AO operators + F(Core) operator ... 0.1 sec ( 0.9%) + G(Act) operator ... 0.1 sec ( 1.4%) +Calculation of MO transformed quantities + J(MO) operators ... 2.0 sec ( 38.1%) + AO->MO one electron integrals ... 0.0 sec ( 0.0%) +Configuration interaction steps + CI-setup phase ... 0.2 sec ( 3.6%) + CI-solution phase ... 2.5 sec ( 46.8%) + Generation of densities ... 0.0 sec ( 0.2%) +Orbital improvement steps + Orbital gradient ... 0.0 sec ( 0.1%) + O(1) converger ... 0.0 sec ( 0.9%) +CPCM steps + Total CPCM time ... 0.0 sec ( 0.1%) +Properties ... 0.0 sec ( 0.3%) + SOC integral calculation ... 0.0 sec ( 0.0%) + SSC RMEs (incl. integrals) ... 0.0 sec ( 0.0%) + SOC RMEs ... 0.0 sec ( 0.0%) + +Maximum memory used throughout the entire CASSCF-calculation: 30.8 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +------------------------------------------------------------------------------ + ORCA PROPERTY INTEGRAL CALCULATIONS +------------------------------------------------------------------------------ + +GBWName ... ho-h_cas_aDZ_scanSA.gbw +Number of atoms ... 3 +Number of basis functions ... 47 +Max core memory ... 2000 MB + +Dipole integrals ... YES +Quadrupole integrals ... NO +Linear momentum integrals ... NO +Angular momentum integrals ... YES +Higher moments length integrals ... NO +Higher moments velocity integrals ... NO +Kinetic energy integrals ... NO +GIAO right hand sides ... NO +GIAO dipole derivative integrals ... NO +SOC integrals ... NO +EPR diamagnetic integrals (GIAO) ... NO +EPR gauge integrals ... NO +Field gradient integrals ... NO ( 0 nuclei) +Spin-dipole/Fermi contact integrals ... NO ( 0 nuclei) +Contact density integrals ... NO ( 0 nuclei) +Nucleus-orbit integrals ... NO ( 0 nuclei) +Geometric perturbations ... NO ( 3 nuclei) + +Choice of electric origin ... Center of mass +Position of electric origin ... ( -0.1112, -2.2029, -0.0080) +Choice of magnetic origin ... GIAO +Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) + +Calculating integrals ... Electric Dipole (Length) done ( 0.0 sec) +Calculating integrals ... Angular Momentum (ElOri) done ( 0.0 sec) + +Property integrals calculated in 0.0 sec + +Maximum memory used throughout the entire PROPINT-calculation: 3.7 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + ORCA-CASSCF +------------------------------------------------------------------------------- + +Setting up the integral package ... done + + +========================================== +CASSCF UV, CD spectra and dipole moments +========================================== + +---------------------------------------------------------------------------------------------------- + ABSORPTION SPECTRUM VIA TRANSITION ELECTRIC DIPOLE MOMENTS +---------------------------------------------------------------------------------------------------- + Transition Energy Energy Wavelength fosc(D2) D2 DX DY DZ + (eV) (cm-1) (nm) (au**2) (au) (au) (au) +---------------------------------------------------------------------------------------------------- + 0-1A -> 1-1A 0.289078 2331.6 4289.0 0.000000308 0.00004 0.00000 -0.00000 -0.00660 + +------------------------------------------------------------------------------------------ + CD SPECTRUM VIA TRANSITION ELECTRIC DIPOLE MOMENTS +------------------------------------------------------------------------------------------ + Transition Energy Energy Wavelength R MX MY MZ + (eV) (cm-1) (nm) (1e40*cgs) (au) (au) (au) +------------------------------------------------------------------------------------------ + 0-1A -> 1-1A 0.289078 2331.6 4289.0 -0.00000 0.48161 0.05801 -0.00000 +Calculating Transition_Moments ... + +-------------- +CASSCF TIMINGS +-------------- + +Total time ... 0.2 sec +Sum of individual times ... 0.1 sec ( 63.1%) + +Calculation of AO operators +Calculation of MO transformed quantities +Configuration interaction steps + CI-setup phase ... 0.1 sec ( 63.1%) +Orbital improvement steps + +Maximum memory used throughout the entire CASSCF-calculation: 29.7 MB + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -75.920337103112 +------------------------- -------------------- + + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) +Two-electron gradient (SHARK) ... done ( 0.0 sec) + +WARNING: THERE ARE 3 CONSTRAINED CARTESIAN COORDINATES + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 O : -0.000775926 0.001901845 0.000000000 + 2 H : 0.000619992 -0.000368266 -0.000000000 + 3 H : 0.000155934 -0.001533579 0.000000000 + +Difference to translation invariance: + : 0.0000000000 0.0000000000 0.0000000000 + +Difference to rotation invariance: + : -0.0000000000 0.0000000000 0.0000002797 + +Norm of the Cartesian gradient ... 0.0026674455 +RMS gradient ... 0.0008891485 +MAX gradient ... 0.0019018447 + +------- +TIMINGS +------- + +Total SCF gradient time .... 0.025 sec + +Densities .... 0.001 sec ( 5.6%) +One electron gradient .... 0.004 sec ( 16.9%) +Two electron gradient .... 0.018 sec ( 73.0%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 11.5 MB +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (2022 redundants) done +Validating the new internal coordinates .... (2022 redundants) done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 3 +Number of internal coordinates .... 6 +Current Energy .... -75.920337103 Eh +Current gradient norm .... 0.002667445 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.300 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.999969446 +Lowest eigenvalues of augmented Hessian: + -0.000003513 0.052899301 0.417056587 985.252434511 1000.000000000 +Length of the computed step .... 0.007817374 +The final length of the internal step .... 0.007817374 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0031914297 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0016554633 RMS(Int)= 0.0031915199 +Imposing constraints: + Iter 0: RMS(Cart)= 0.0000046738 RMS(Int)= 0.0000072842 +CONVERGED +done +Storing new coordinates .... done +The predicted energy change is .... -0.000001756 +Previously predicted energy change .... -0.000257757 +Actually observed energy change .... -0.000273276 +Ratio of predicted to observed change .... 1.060210927 +New trust radius .... 0.450000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0002732764 0.0000050000 NO + RMS gradient 0.0002245761 0.0001000000 NO + MAX gradient 0.0003757103 0.0003000000 NO + RMS step 0.0031914297 0.0020000000 NO + MAX step 0.0062243953 0.0040000000 NO + ........................................................ + Max(Bonds) 0.0033 Max(Angles) 0.19 + Max(Dihed) 0.00 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(H 1,O 0) 0.9792 0.000514 -0.0007 0.9785 + 2. B(H 2,O 0) 2.3467 -0.001345 -0.0000 2.3467 C + 3. B(H 2,H 1) 2.6405 -0.000142 -0.0033 2.6372 + 4. A(H 1,O 0,H 2) 96.33 0.000531 -0.19 96.13 + 5. A(O 0,H 1,H 2) 62.05 -0.000629 0.17 62.22 + 6. A(O 0,H 2,H 1) 21.63 0.000098 0.02 21.65 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 6.298 %) +Internal coordinates : 0.000 s ( 0.416 %) +B/P matrices and projection : 0.000 s ( 2.941 %) +Hessian update/contruction : 0.002 s (51.023 %) +Making the step : 0.000 s ( 1.151 %) +Converting the step to Cartesian: 0.000 s ( 0.991 %) +Storing new data : 0.001 s (17.423 %) +Checking convergence : 0.000 s ( 0.320 %) +Final printing : 0.001 s (19.341 %) +Total time : 0.003 s + +Time for energy+gradient : 13.966 s +Time for complete geometry iter : 15.275 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 3 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + O -0.084763 -1.300847 -0.004254 + H 0.887643 -1.191972 -0.004254 + H -0.593448 0.990023 -0.004254 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 O 8.0000 0 15.999 -0.160179 -2.458244 -0.008039 + 1 H 1.0000 0 1.008 1.677401 -2.252500 -0.008039 + 2 H 1.0000 0 1.008 -1.121453 1.870872 -0.008039 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + H 1 0 0 0.978481706152 0.00000000 0.00000000 + H 1 2 0 2.346666647487 96.13083181 0.00000000 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + H 1 0 0 1.849062451678 0.00000000 0.00000000 + H 1 2 0 4.434557291357 96.13083181 0.00000000 + + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021, v3 2022-2024 +------------------------------------------------------------------------------ + + +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 3 +Number of basis functions ... 47 +Number of shells ... 25 +Maximum angular momentum ... 2 +Integral batch strategy ... SHARK/LIBINT Hybrid +RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) +Printlevel ... 1 +Contraction scheme used ... PARTIAL GENERAL contraction +Prescreening option ... SCHWARTZ + Thresh ... 2.500e-11 + Tcut ... 2.500e-12 + Tpresel ... 2.500e-12 +Coulomb Range Separation ... NOT USED +Exchange Range Separation ... NOT USED +Multipole approximations ... NOT USED +Finite Nucleus Model ... NOT USED +CABS basis ... NOT available +Auxiliary Coulomb fitting basis ... NOT available +Auxiliary J/K fitting basis ... NOT available +Auxiliary Correlation fitting basis ... NOT available +Auxiliary 'external' fitting basis ... NOT available + +Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 25 +Save PGC pre-screening integrals ... done ( 0.0 sec) Dimension = 25 +Calculate PGC overlap integrals ... done ( 0.0 sec) Dimension = 19 +Calculating pre-screening integrals (ORCA) ... done ( 0.1 sec) Dimension = 19 +Check shell pair data ... done ( 0.0 sec) +Shell pair information +Shell pair cut-off parameter TPreSel ... 2.5e-12 +Total number of shell pairs ... 325 +Shell pairs after pre-screening ... 325 +Total number of primitive shell pairs ... 505 +Primitive shell pairs kept ... 481 + la=0 lb=0: 136 shell pairs + la=1 lb=0: 112 shell pairs + la=1 lb=1: 28 shell pairs + la=2 lb=0: 32 shell pairs + la=2 lb=1: 14 shell pairs + la=2 lb=2: 3 shell pairs + +Calculating one electron integrals ... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 6.331190257272 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 3.176e-03 +Time for diagonalization ... 0.000 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.001 sec +Total time needed ... 0.005 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit +Diffuse basis detected: some atoms will have their outermost + angular grid increased by 1. + +Total number of grid points ... 13600 +Total number of batches ... 214 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4533 + +--------------------- +SHARK GRID GENERATION +--------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit +Diffuse basis detected: some atoms will have their outermost + angular grid increased by 1. +Steep s-basis detected: some atoms will have their radial + grid points doubled. + +Total number of grid points ... 20158 +Total number of batches ... 316 +Average number of points per batch ... 63 +Average number of grid points per atom ... 6719 +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 0.3 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 11.4 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +Occupation numbers will be reassigned to an Aufbau configuration + **** ENERGY FILE WAS UPDATED (ho-h_cas_aDZ_scanSA.en.tmp) **** +Finished Guess after 0.3 sec +Maximum memory used throughout the entire GUESS-calculation: 3.6 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + ORCA-CASSCF +------------------------------------------------------------------------------- + +Setting up the integral package ... Building the CAS space ... done (35 configurations for Mult=3) +Building the CAS space ... done (45 configurations for Mult=1) + +SYSTEM-SPECIFIC SETTINGS: +Number of active electrons ... 6 +Number of active orbitals ... 5 +Total number of electrons ... 10 +Total number of orbitals ... 41 + +Determined orbital ranges: + Internal 0 - 1 ( 2 orbitals) + Active 2 - 6 ( 5 orbitals) + External 7 - 40 ( 34 orbitals) +Number of rotation parameters ... 248 + +CI-STEP: +CI strategy ... General CI +Number of multiplicity blocks ... 2 +BLOCK 0 WEIGHT= 0.5000 + Multiplicity ... 3 + #(Configurations) ... 35 + #(CSFs) ... 45 + #(Roots) ... 1 + ROOT=0 WEIGHT= 0.500000 + +BLOCK 1 WEIGHT= 0.5000 + Multiplicity ... 1 + #(Configurations) ... 45 + #(CSFs) ... 50 + #(Roots) ... 2 + ROOT=0 WEIGHT= 0.250000 + ROOT=1 WEIGHT= 0.250000 + + PrintLevel ... 1 + N(GuessMat) ... 2048 + MaxDim(CI) ... 10 + MaxIter(CI) ... 64 + Energy Tolerance CI ... 2.50e-09 + Residual Tolerance CI ... 2.50e-09 + Shift(CI) ... 1.00e-04 + +INTEGRAL-TRANSFORMATION-STEP: + Algorithm ... EXACT + +ORBITAL-IMPROVEMENT-STEP: + Algorithm ... SuperCI(PT) + Default Parametrization ... CAYLEY + Act-Act rotations ... depends on algorithm used + + Note: SuperCI(PT) will ignore FreezeIE, FreezeAct and FreezeGrad. In general Default settings are encouraged. + In conjunction with ShiftUp, ShiftDn or GradScaling the performance of SuperCI(PT) is less optimal. + + MaxRot ... 2.00e-01 + Max. no of vectors (DIIS) ... 15 + DThresh (cut-off) metric ... 1.00e-06 + Switch step at gradient ... 3.00e-02 + Switch step at iteration ... 50 + Switch step to ... SuperCI(PT) + +SCF-SETTINGS: + Incremental ... on + RIJCOSX approximation ... off + RI-JK approximation ... off + AO integral handling ... DIRECT + Integral Neglect Thresh ... 2.50e-11 + Primitive cutoff TCut ... 2.50e-12 + Energy convergence tolerance ... 2.50e-08 + Orbital gradient convergence ... 2.50e-04 + Max. number of iterations ... 75 + + +FINAL ORBITALS: + Active Orbitals ... natural + Internal Orbitals ... canonical + External Orbitals ... canonical + +------------------ +CAS-SCF ITERATIONS +------------------ + + +MACRO-ITERATION 1: + --- Inactive Energy E0 = -64.33541216 Eh +CI-ITERATION 0: + -75.918543133 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.927451262 0.000000000000 ( 0.00) + -75.916813261 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + + <<<<<<<<<<<<<<<<<>>>>>>>>>>>>>>>>> + +BLOCK 0 MULT= 3 NROOTS= 1 +ROOT 0: E= -75.9185431327 Eh + 0.97631 [ 34]: 22110 + 0.01103 [ 3]: 02112 + 0.01053 [ 29]: 21120 + +BLOCK 1 MULT= 1 NROOTS= 2 +ROOT 0: E= -75.9274512625 Eh + 0.77793 [ 38]: 21210 + 0.18130 [ 44]: 22200 + 0.02749 [ 31]: 20220 + 0.00880 [ 2]: 01212 +ROOT 1: E= -75.9168132612 Eh 0.289 eV 2334.8 cm**-1 + 0.97210 [ 43]: 22110 + 0.01487 [ 36]: 21120 + 0.01100 [ 5]: 02112 + + <<<<<<<<<<<<<<<<<>>>>>>>>>>>>>>>>> + + E(CAS)= -75.920337697 Eh DE= 0.000000e+00 + --- Energy gap subspaces: Ext-Act = -0.626 Act-Int = 0.371 + N(occ)= 1.97585 1.77929 1.24986 0.97050 0.02451 + ||g|| = 1.172903e-02 Max(G)= 1.064116e-02 Rot=6,0 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.000796910 Max(X)(2,1) = -0.000412312 + --- SFit(Active Orbitals) + +MACRO-ITERATION 2: + --- Inactive Energy E0 = -64.33578954 Eh +CI-ITERATION 0: + -75.918545998 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.927452006 0.000000000000 ( 0.00) + -75.916815856 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.920339965 Eh DE= -2.267362e-06 + --- Energy gap subspaces: Ext-Act = -0.626 Act-Int = 0.371 + N(occ)= 1.97584 1.77929 1.24986 0.97049 0.02452 + ||g|| = 1.233159e-03 Max(G)= 5.350786e-04 Rot=6,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.000408423 Max(X)(2,1) = 0.000251668 + --- SFit(Active Orbitals) + +MACRO-ITERATION 3: + --- Inactive Energy E0 = -64.33538932 Eh +CI-ITERATION 0: + -75.918545737 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.927453353 0.000000000000 ( 0.00) + -75.916815512 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.920340085 Eh DE= -1.200286e-07 + --- Energy gap subspaces: Ext-Act = -0.626 Act-Int = 0.371 + N(occ)= 1.97584 1.77930 1.24986 0.97049 0.02451 + ||g|| = 6.242404e-04 Max(G)= 3.730295e-04 Rot=6,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.000246710 Max(X)(2,1) = 0.000134263 + --- SFit(Active Orbitals) + +MACRO-ITERATION 4: + --- Inactive Energy E0 = -64.33506319 Eh +CI-ITERATION 0: + -75.918545671 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.927453994 0.000000000000 ( 0.00) + -75.916815230 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.920340141 Eh DE= -5.669273e-08 + --- Energy gap subspaces: Ext-Act = -0.626 Act-Int = 0.370 + N(occ)= 1.97585 1.77930 1.24986 0.97048 0.02451 + ||g|| = 2.328979e-04 Max(G)= 1.397696e-04 Rot=6,1 + ---- THE CAS-SCF GRADIENT HAS CONVERGED ---- + --- FINALIZING ORBITALS --- + ---- DOING ONE FINAL ITERATION FOR PRINTING ---- + --- Canonicalize Internal Space + --- Canonicalize External Space + +MACRO-ITERATION 5: + --- Inactive Energy E0 = -64.33506319 Eh + --- All densities will be recomputed +CI-ITERATION 0: + -75.918545671 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.927453994 0.000000000000 ( 0.00) + -75.916815230 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.920340141 Eh DE= -4.277467e-12 + --- Energy gap subspaces: Ext-Act = -0.626 Act-Int = 0.370 + N(occ)= 1.97585 1.77930 1.24986 0.97048 0.02451 + ||g|| = 2.328979e-04 Max(G)= -1.398014e-04 Rot=6,1 +-------------- +CASSCF RESULTS +-------------- + +Final CASSCF energy : -75.920340141 Eh -2065.8975 eV + + +--------------------------------------------- +CAS-SCF STATES FOR BLOCK 0 MULT= 3 NROOTS= 1 +--------------------------------------------- + +ROOT 0: E= -75.9185456708 Eh + 0.97630 [ 34]: 22110 + 0.01103 [ 3]: 02112 + 0.01054 [ 29]: 21120 + + +--------------------------------------------- +CAS-SCF STATES FOR BLOCK 1 MULT= 1 NROOTS= 2 +--------------------------------------------- + +ROOT 0: E= -75.9274539937 Eh + 0.77780 [ 38]: 21210 + 0.18141 [ 44]: 22200 + 0.02752 [ 31]: 20220 + 0.00880 [ 2]: 01212 +ROOT 1: E= -75.9168152300 Eh 0.289 eV 2334.9 cm**-1 + 0.97209 [ 43]: 22110 + 0.01488 [ 36]: 21120 + 0.01100 [ 5]: 02112 + + +----------------------------- +SA-CASSCF TRANSITION ENERGIES +------------------------------ + +LOWEST ROOT (ROOT 0 ,MULT 1) = -75.927453994 Eh -2066.091 eV + +STATE ROOT MULT DE/a.u. DE/eV DE/cm**-1 + 1: 0 3 0.008908 0.242 1955.2 + 2: 1 1 0.010639 0.289 2334.9 + + +-------------- +DENSITY MATRIX +-------------- + + 0 1 2 3 4 + 0 1.975847 0.000000 -0.000000 -0.000000 -0.000000 + 1 0.000000 1.779300 0.000000 -0.000000 -0.000000 + 2 -0.000000 0.000000 1.249859 -0.000000 -0.000000 + 3 -0.000000 -0.000000 -0.000000 0.970485 -0.000000 + 4 -0.000000 -0.000000 -0.000000 -0.000000 0.024509 +Trace of the electron density: 6.000000 +Extracting Spin-Density from 2-RDM (MULT=3) ... done +Extracting Spin-Density from 2-RDM (MULT=1) ... done + +------------------- +SPIN-DENSITY MATRIX +------------------- + + 0 1 2 3 4 + 0 0.000445 0.000048 0.000000 0.000557 -0.017658 + 1 0.000048 0.005491 -0.000000 0.051459 0.000718 + 2 0.000000 -0.000000 0.499014 0.000000 0.000000 + 3 0.000557 0.051459 0.000000 0.494498 -0.000445 + 4 -0.017658 0.000718 0.000000 -0.000445 0.000554 +Trace of the spin density: 1.000000 + +----------------- +ENERGY COMPONENTS +----------------- + +One electron energy : -117.001881887 Eh -3183.7831 eV +Two electron energy : 34.750351489 Eh 945.6051 eV +Nuclear repulsion energy : 6.331190257 Eh 172.2804 eV + ---------------- + -75.920340141 + +Kinetic energy : 75.862308227 Eh 2064.3184 eV +Potential energy : -151.782648368 Eh -4130.2158 eV +Virial ratio : -2.000764964 + ---------------- + -75.920340141 + +Core energy : -64.335063186 Eh -1750.6461 eV + + +---------------------------- +LOEWDIN REDUCED ACTIVE MOs +---------------------------- + + 0 1 2 3 4 5 + -20.63286 -1.16925 -0.79885 -0.47922 -0.32609 -0.16140 + 2.00000 2.00000 1.97585 1.77930 1.24986 0.97048 + -------- -------- -------- -------- -------- -------- + 0 O s 99.5 75.7 2.6 0.0 0.0 1.0 + 0 O pz 0.0 0.0 0.0 0.0 93.8 0.0 + 0 O px 0.0 9.1 62.7 1.2 0.0 0.3 + 0 O py 0.0 0.2 1.0 87.9 0.0 7.1 + 1 H s 0.1 4.5 29.7 0.0 0.0 0.9 + 1 H pz 0.0 0.0 0.0 0.0 6.1 0.0 + 1 H px 0.4 9.4 2.5 0.1 0.0 0.1 + 1 H py 0.0 0.2 0.0 6.3 0.0 0.2 + 2 H s 0.0 0.3 0.0 3.5 0.0 89.2 + + 6 7 8 9 10 11 + 0.68365 0.05724 0.08692 0.18880 0.19288 0.23948 + 0.02451 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 O s 7.0 0.4 0.5 1.9 0.0 4.3 + 0 O pz 0.0 0.0 0.0 0.0 89.6 0.0 + 0 O px 39.7 0.3 1.4 60.8 0.0 22.7 + 0 O py 0.5 2.7 0.2 25.6 0.0 56.7 + 0 O dx2y2 5.5 0.1 0.0 0.5 0.0 2.8 + 1 H s 34.5 91.6 2.2 1.9 0.0 2.6 + 1 H px 10.2 1.4 0.1 0.5 0.0 0.7 + 2 H s 0.1 3.1 92.9 0.9 0.0 3.4 + 2 H pz 0.0 0.0 0.0 0.0 6.8 0.0 + + +------------------------------------------------------------- + Forming the transition density ... done in 0.0 sec +------------------------------------------------------------- +Memory for address arrays ... done +Make address arrays ... done +Memory for buffers ... done +Setting up spin-function prototypes ... (MAXOPEN=4) 2 4 6 done +Trivial cases - DOMO's ... done ( 0.0 MB) +Number of open shells ... 2 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Number of open shells ... 4 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Coupling container construction done +Memory for address arrays ... done +Make address arrays ... done +Memory for buffers ... done +Setting up spin-function prototypes ... (MAXOPEN=4) 0 2 4 6 done +Trivial cases - DOMO's ... done ( 0.0 MB) +Number of open shells ... 0 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Number of open shells ... 2 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Number of open shells ... 4 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Coupling container construction done + +-------------- +CASSCF TIMINGS +-------------- + +Total time ... 3.0 sec +Sum of individual times ... 2.7 sec ( 88.9%) + +Calculation of AO operators + F(Core) operator ... 0.0 sec ( 1.2%) + G(Act) operator ... 0.0 sec ( 1.2%) +Calculation of MO transformed quantities + J(MO) operators ... 1.2 sec ( 41.0%) + AO->MO one electron integrals ... 0.0 sec ( 0.0%) +Configuration interaction steps + CI-setup phase ... 0.2 sec ( 6.2%) + CI-solution phase ... 1.1 sec ( 38.1%) + Generation of densities ... 0.0 sec ( 0.3%) +Orbital improvement steps + Orbital gradient ... 0.0 sec ( 0.1%) + O(1) converger ... 0.0 sec ( 0.3%) +CPCM steps + Total CPCM time ... 0.0 sec ( 0.1%) +Properties ... 0.0 sec ( 0.3%) + SOC integral calculation ... 0.0 sec ( 0.0%) + SSC RMEs (incl. integrals) ... 0.0 sec ( 0.0%) + SOC RMEs ... 0.0 sec ( 0.0%) + +Maximum memory used throughout the entire CASSCF-calculation: 30.8 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +------------------------------------------------------------------------------ + ORCA PROPERTY INTEGRAL CALCULATIONS +------------------------------------------------------------------------------ + +GBWName ... ho-h_cas_aDZ_scanSA.gbw +Number of atoms ... 3 +Number of basis functions ... 47 +Max core memory ... 2000 MB + +Dipole integrals ... YES +Quadrupole integrals ... NO +Linear momentum integrals ... NO +Angular momentum integrals ... YES +Higher moments length integrals ... NO +Higher moments velocity integrals ... NO +Kinetic energy integrals ... NO +GIAO right hand sides ... NO +GIAO dipole derivative integrals ... NO +SOC integrals ... NO +EPR diamagnetic integrals (GIAO) ... NO +EPR gauge integrals ... NO +Field gradient integrals ... NO ( 0 nuclei) +Spin-dipole/Fermi contact integrals ... NO ( 0 nuclei) +Contact density integrals ... NO ( 0 nuclei) +Nucleus-orbit integrals ... NO ( 0 nuclei) +Geometric perturbations ... NO ( 3 nuclei) + +Choice of electric origin ... Center of mass +Position of electric origin ... ( -0.1111, -2.2045, -0.0080) +Choice of magnetic origin ... GIAO +Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) + +Calculating integrals ... Electric Dipole (Length) done ( 0.0 sec) +Calculating integrals ... Angular Momentum (ElOri) done ( 0.0 sec) + +Property integrals calculated in 0.0 sec + +Maximum memory used throughout the entire PROPINT-calculation: 3.7 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + ORCA-CASSCF +------------------------------------------------------------------------------- + +Setting up the integral package ... done + + +========================================== +CASSCF UV, CD spectra and dipole moments +========================================== + +---------------------------------------------------------------------------------------------------- + ABSORPTION SPECTRUM VIA TRANSITION ELECTRIC DIPOLE MOMENTS +---------------------------------------------------------------------------------------------------- + Transition Energy Energy Wavelength fosc(D2) D2 DX DY DZ + (eV) (cm-1) (nm) (au**2) (au) (au) (au) +---------------------------------------------------------------------------------------------------- + 0-1A -> 1-1A 0.289495 2334.9 4282.8 0.000000324 0.00005 0.00000 -0.00000 -0.00676 + +------------------------------------------------------------------------------------------ + CD SPECTRUM VIA TRANSITION ELECTRIC DIPOLE MOMENTS +------------------------------------------------------------------------------------------ + Transition Energy Energy Wavelength R MX MY MZ + (eV) (cm-1) (nm) (1e40*cgs) (au) (au) (au) +------------------------------------------------------------------------------------------ + 0-1A -> 1-1A 0.289495 2334.9 4282.8 -0.00000 0.48146 0.05927 -0.00000 +Calculating Transition_Moments ... + +-------------- +CASSCF TIMINGS +-------------- + +Total time ... 0.2 sec +Sum of individual times ... 0.1 sec ( 57.1%) + +Calculation of AO operators +Calculation of MO transformed quantities +Configuration interaction steps + CI-setup phase ... 0.1 sec ( 57.1%) +Orbital improvement steps + +Maximum memory used throughout the entire CASSCF-calculation: 29.8 MB + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -75.920340141327 +------------------------- -------------------- + + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) +Two-electron gradient (SHARK) ... done ( 0.0 sec) + +WARNING: THERE ARE 3 CONSTRAINED CARTESIAN COORDINATES + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 O : -0.000096150 0.001951096 0.000000000 + 2 H : -0.000063151 -0.000419742 0.000000000 + 3 H : 0.000159301 -0.001531354 -0.000000000 + +Difference to translation invariance: + : 0.0000000000 0.0000000000 0.0000000000 + +Difference to rotation invariance: + : -0.0000000000 -0.0000000000 0.0000241027 + +Norm of the Cartesian gradient ... 0.0025232152 +RMS gradient ... 0.0008410717 +MAX gradient ... 0.0019510960 + +------- +TIMINGS +------- + +Total SCF gradient time .... 0.030 sec + +Densities .... 0.002 sec ( 6.5%) +One electron gradient .... 0.004 sec ( 14.2%) +Two electron gradient .... 0.018 sec ( 61.4%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 11.5 MB +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (2022 redundants) done +Validating the new internal coordinates .... (2022 redundants) done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 3 +Number of internal coordinates .... 6 +Current Energy .... -75.920340141 Eh +Current gradient norm .... 0.002523215 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.450 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.999263019 +Lowest eigenvalues of augmented Hessian: + -0.000013283 0.008933322 0.761436848 470.399466875 999.987481569 +Length of the computed step .... 0.038413461 +The final length of the internal step .... 0.038413461 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0156822299 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0082646238 RMS(Int)= 0.0156835862 +Imposing constraints: + Iter 0: RMS(Cart)= 0.0000008988 RMS(Int)= 0.0000014013 +CONVERGED +done +Storing new coordinates .... done +The predicted energy change is .... -0.000006651 +Previously predicted energy change .... -0.000001756 +Actually observed energy change .... -0.000003038 +Ratio of predicted to observed change .... 1.729708159 +New trust radius .... 0.300000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0000030382 0.0000050000 YES + RMS gradient 0.0001805232 0.0001000000 NO + MAX gradient 0.0002508407 0.0003000000 YES + RMS step 0.0156822299 0.0020000000 NO + MAX step 0.0302859888 0.0040000000 NO + ........................................................ + Max(Bonds) 0.0160 Max(Angles) 1.02 + Max(Dihed) 0.00 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(H 1,O 0) 0.9785 -0.000109 -0.0013 0.9772 + 2. B(H 2,O 0) 2.3467 -0.001283 0.0000 2.3467 C + 3. B(H 2,H 1) 2.6372 -0.000220 -0.0160 2.6212 + 4. A(H 1,O 0,H 2) 96.13 0.000626 -1.02 95.11 + 5. A(O 0,H 1,H 2) 62.22 -0.000593 0.87 63.09 + 6. A(O 0,H 2,H 1) 21.65 -0.000033 0.15 21.80 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 7.103 %) +Internal coordinates : 0.000 s ( 0.453 %) +B/P matrices and projection : 0.000 s ( 3.308 %) +Hessian update/contruction : 0.001 s (47.597 %) +Making the step : 0.000 s ( 1.288 %) +Converting the step to Cartesian: 0.000 s ( 0.975 %) +Storing new data : 0.001 s (17.827 %) +Checking convergence : 0.000 s ( 0.313 %) +Final printing : 0.001 s (20.961 %) +Total time : 0.003 s + +Time for energy+gradient : 11.551 s +Time for complete geometry iter : 12.863 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 4 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + O -0.085737 -1.306138 -0.004254 + H 0.883610 -1.182708 -0.004254 + H -0.588442 0.986051 -0.004254 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 O 8.0000 0 15.999 -0.162019 -2.468244 -0.008039 + 1 H 1.0000 0 1.008 1.669781 -2.234995 -0.008039 + 2 H 1.0000 0 1.008 -1.111994 1.863366 -0.008039 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + H 1 0 0 0.977173632440 0.00000000 0.00000000 + H 1 2 0 2.346666653348 95.11323020 0.00000000 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + H 1 0 0 1.846590550601 0.00000000 0.00000000 + H 1 2 0 4.434557302433 95.11323020 0.00000000 + + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021, v3 2022-2024 +------------------------------------------------------------------------------ + + +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 3 +Number of basis functions ... 47 +Number of shells ... 25 +Maximum angular momentum ... 2 +Integral batch strategy ... SHARK/LIBINT Hybrid +RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) +Printlevel ... 1 +Contraction scheme used ... PARTIAL GENERAL contraction +Prescreening option ... SCHWARTZ + Thresh ... 2.500e-11 + Tcut ... 2.500e-12 + Tpresel ... 2.500e-12 +Coulomb Range Separation ... NOT USED +Exchange Range Separation ... NOT USED +Multipole approximations ... NOT USED +Finite Nucleus Model ... NOT USED +CABS basis ... NOT available +Auxiliary Coulomb fitting basis ... NOT available +Auxiliary J/K fitting basis ... NOT available +Auxiliary Correlation fitting basis ... NOT available +Auxiliary 'external' fitting basis ... NOT available + +Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 25 +Save PGC pre-screening integrals ... done ( 0.0 sec) Dimension = 25 +Calculate PGC overlap integrals ... done ( 0.0 sec) Dimension = 19 +Calculating pre-screening integrals (ORCA) ... done ( 0.1 sec) Dimension = 19 +Check shell pair data ... done ( 0.0 sec) +Shell pair information +Shell pair cut-off parameter TPreSel ... 2.5e-12 +Total number of shell pairs ... 325 +Shell pairs after pre-screening ... 325 +Total number of primitive shell pairs ... 505 +Primitive shell pairs kept ... 481 + la=0 lb=0: 136 shell pairs + la=1 lb=0: 112 shell pairs + la=1 lb=1: 28 shell pairs + la=2 lb=0: 32 shell pairs + la=2 lb=1: 14 shell pairs + la=2 lb=2: 3 shell pairs + +Calculating one electron integrals ... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 6.338208771190 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 3.172e-03 +Time for diagonalization ... 0.000 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.003 sec +Total time needed ... 0.007 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit +Diffuse basis detected: some atoms will have their outermost + angular grid increased by 1. + +Total number of grid points ... 13603 +Total number of batches ... 214 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4534 + +--------------------- +SHARK GRID GENERATION +--------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit +Diffuse basis detected: some atoms will have their outermost + angular grid increased by 1. +Steep s-basis detected: some atoms will have their radial + grid points doubled. + +Total number of grid points ... 20160 +Total number of batches ... 316 +Average number of points per batch ... 63 +Average number of grid points per atom ... 6720 +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 0.3 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 11.4 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +Occupation numbers will be reassigned to an Aufbau configuration + **** ENERGY FILE WAS UPDATED (ho-h_cas_aDZ_scanSA.en.tmp) **** +Finished Guess after 0.3 sec +Maximum memory used throughout the entire GUESS-calculation: 3.6 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + ORCA-CASSCF +------------------------------------------------------------------------------- + +Setting up the integral package ... Building the CAS space ... done (35 configurations for Mult=3) +Building the CAS space ... done (45 configurations for Mult=1) + +SYSTEM-SPECIFIC SETTINGS: +Number of active electrons ... 6 +Number of active orbitals ... 5 +Total number of electrons ... 10 +Total number of orbitals ... 41 + +Determined orbital ranges: + Internal 0 - 1 ( 2 orbitals) + Active 2 - 6 ( 5 orbitals) + External 7 - 40 ( 34 orbitals) +Number of rotation parameters ... 248 + +CI-STEP: +CI strategy ... General CI +Number of multiplicity blocks ... 2 +BLOCK 0 WEIGHT= 0.5000 + Multiplicity ... 3 + #(Configurations) ... 35 + #(CSFs) ... 45 + #(Roots) ... 1 + ROOT=0 WEIGHT= 0.500000 + +BLOCK 1 WEIGHT= 0.5000 + Multiplicity ... 1 + #(Configurations) ... 45 + #(CSFs) ... 50 + #(Roots) ... 2 + ROOT=0 WEIGHT= 0.250000 + ROOT=1 WEIGHT= 0.250000 + + PrintLevel ... 1 + N(GuessMat) ... 2048 + MaxDim(CI) ... 10 + MaxIter(CI) ... 64 + Energy Tolerance CI ... 2.50e-09 + Residual Tolerance CI ... 2.50e-09 + Shift(CI) ... 1.00e-04 + +INTEGRAL-TRANSFORMATION-STEP: + Algorithm ... EXACT + +ORBITAL-IMPROVEMENT-STEP: + Algorithm ... SuperCI(PT) + Default Parametrization ... CAYLEY + Act-Act rotations ... depends on algorithm used + + Note: SuperCI(PT) will ignore FreezeIE, FreezeAct and FreezeGrad. In general Default settings are encouraged. + In conjunction with ShiftUp, ShiftDn or GradScaling the performance of SuperCI(PT) is less optimal. + + MaxRot ... 2.00e-01 + Max. no of vectors (DIIS) ... 15 + DThresh (cut-off) metric ... 1.00e-06 + Switch step at gradient ... 3.00e-02 + Switch step at iteration ... 50 + Switch step to ... SuperCI(PT) + +SCF-SETTINGS: + Incremental ... on + RIJCOSX approximation ... off + RI-JK approximation ... off + AO integral handling ... DIRECT + Integral Neglect Thresh ... 2.50e-11 + Primitive cutoff TCut ... 2.50e-12 + Energy convergence tolerance ... 2.50e-08 + Orbital gradient convergence ... 2.50e-04 + Max. number of iterations ... 75 + + +FINAL ORBITALS: + Active Orbitals ... natural + Internal Orbitals ... canonical + External Orbitals ... canonical + +------------------ +CAS-SCF ITERATIONS +------------------ + + +MACRO-ITERATION 1: + --- Inactive Energy E0 = -64.33021170 Eh +CI-ITERATION 0: + -75.918515290 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.927488499 0.000000000000 ( 0.00) + -75.916783181 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + + <<<<<<<<<<<<<<<<<>>>>>>>>>>>>>>>>> + +BLOCK 0 MULT= 3 NROOTS= 1 +ROOT 0: E= -75.9185152898 Eh + 0.97637 [ 34]: 22110 + 0.01098 [ 3]: 02112 + 0.01051 [ 29]: 21120 + +BLOCK 1 MULT= 1 NROOTS= 2 +ROOT 0: E= -75.9274884993 Eh + 0.77764 [ 38]: 21210 + 0.18163 [ 44]: 22200 + 0.02747 [ 31]: 20220 + 0.00875 [ 2]: 01212 +ROOT 1: E= -75.9167831809 Eh 0.291 eV 2349.5 cm**-1 + 0.97216 [ 43]: 22110 + 0.01485 [ 36]: 21120 + 0.01095 [ 5]: 02112 + + <<<<<<<<<<<<<<<<<>>>>>>>>>>>>>>>>> + + E(CAS)= -75.920325565 Eh DE= 0.000000e+00 + --- Energy gap subspaces: Ext-Act = -0.628 Act-Int = 0.370 + N(occ)= 1.97596 1.77937 1.24986 0.97040 0.02441 + ||g|| = 2.643168e-02 Max(G)= -1.888446e-02 Rot=6,0 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.002750590 Max(X)(3,1) = -0.001356419 + --- SFit(Active Orbitals) + +MACRO-ITERATION 2: + --- Inactive Energy E0 = -64.33087668 Eh +CI-ITERATION 0: + -75.918538566 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.927512004 0.000000000000 ( 0.00) + -75.916806348 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.920348871 Eh DE= -2.330609e-05 + --- Energy gap subspaces: Ext-Act = -0.628 Act-Int = 0.370 + N(occ)= 1.97595 1.77940 1.24986 0.97037 0.02442 + ||g|| = 3.871273e-03 Max(G)= 1.837082e-03 Rot=27,2 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.001538497 Max(X)(3,1) = -0.000873930 + --- SFit(Active Orbitals) + +MACRO-ITERATION 3: + --- Inactive Energy E0 = -64.32992181 Eh +CI-ITERATION 0: + -75.918538801 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.927519296 0.000000000000 ( 0.00) + -75.916805933 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.920350707 Eh DE= -1.836346e-06 + --- Energy gap subspaces: Ext-Act = -0.628 Act-Int = 0.370 + N(occ)= 1.97595 1.77943 1.24986 0.97035 0.02441 + ||g|| = 1.420831e-03 Max(G)= -5.811338e-04 Rot=6,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.000911254 Max(X)(3,1) = -0.000587229 + --- SFit(Active Orbitals) + +MACRO-ITERATION 4: + --- Inactive Energy E0 = -64.32918309 Eh +CI-ITERATION 0: + -75.918538817 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.927522907 0.000000000000 ( 0.00) + -75.916804724 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.920351316 Eh DE= -6.088599e-07 + --- Energy gap subspaces: Ext-Act = -0.629 Act-Int = 0.369 + N(occ)= 1.97596 1.77946 1.24986 0.97033 0.02440 + ||g|| = 3.647691e-04 Max(G)= -1.466287e-04 Rot=3,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.000393787 Max(X)(3,1) = -0.000251213 + --- SFit(Active Orbitals) + +MACRO-ITERATION 5: + --- Inactive Energy E0 = -64.32865375 Eh +CI-ITERATION 0: + -75.918538970 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.927523162 0.000000000000 ( 0.00) + -75.916804477 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.920351395 Eh DE= -7.847885e-08 + --- Energy gap subspaces: Ext-Act = -0.629 Act-Int = 0.369 + N(occ)= 1.97596 1.77947 1.24986 0.97032 0.02440 + ||g|| = 1.622285e-04 Max(G)= 6.889072e-05 Rot=27,1 + ---- THE CAS-SCF GRADIENT HAS CONVERGED ---- + --- FINALIZING ORBITALS --- + ---- DOING ONE FINAL ITERATION FOR PRINTING ---- + --- Canonicalize Internal Space + --- Canonicalize External Space + +MACRO-ITERATION 6: + --- Inactive Energy E0 = -64.32865375 Eh + --- All densities will be recomputed +CI-ITERATION 0: + -75.918538970 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.927523162 0.000000000000 ( 0.00) + -75.916804477 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.920351395 Eh DE= 1.625722e-11 + --- Energy gap subspaces: Ext-Act = -0.629 Act-Int = 0.369 + N(occ)= 1.97598 1.77947 1.24986 0.97032 0.02438 + ||g|| = 1.622285e-04 Max(G)= 6.901023e-05 Rot=27,1 +-------------- +CASSCF RESULTS +-------------- + +Final CASSCF energy : -75.920351395 Eh -2065.8978 eV + + +--------------------------------------------- +CAS-SCF STATES FOR BLOCK 0 MULT= 3 NROOTS= 1 +--------------------------------------------- + +ROOT 0: E= -75.9185389697 Eh + 0.97632 [ 34]: 22110 + 0.01097 [ 3]: 02112 + 0.01058 [ 29]: 21120 + + +--------------------------------------------- +CAS-SCF STATES FOR BLOCK 1 MULT= 1 NROOTS= 2 +--------------------------------------------- + +ROOT 0: E= -75.9275231620 Eh + 0.77676 [ 38]: 21210 + 0.18239 [ 44]: 22200 + 0.02764 [ 31]: 20220 + 0.00874 [ 2]: 01212 +ROOT 1: E= -75.9168044775 Eh 0.292 eV 2352.5 cm**-1 + 0.97208 [ 43]: 22110 + 0.01496 [ 36]: 21120 + 0.01094 [ 5]: 02112 + + +----------------------------- +SA-CASSCF TRANSITION ENERGIES +------------------------------ + +LOWEST ROOT (ROOT 0 ,MULT 1) = -75.927523162 Eh -2066.093 eV + +STATE ROOT MULT DE/a.u. DE/eV DE/cm**-1 + 1: 0 3 0.008984 0.244 1971.8 + 2: 1 1 0.010719 0.292 2352.5 + + +-------------- +DENSITY MATRIX +-------------- + + 0 1 2 3 4 + 0 1.975977 0.000000 0.000000 0.000000 -0.000000 + 1 0.000000 1.779469 -0.000000 0.000000 -0.000000 + 2 0.000000 -0.000000 1.249859 -0.000000 0.000000 + 3 0.000000 0.000000 -0.000000 0.970317 0.000000 + 4 -0.000000 -0.000000 0.000000 0.000000 0.024378 +Trace of the electron density: 6.000000 +Extracting Spin-Density from 2-RDM (MULT=3) ... done +Extracting Spin-Density from 2-RDM (MULT=1) ... done + +------------------- +SPIN-DENSITY MATRIX +------------------- + + 0 1 2 3 4 + 0 0.000442 0.000047 -0.000000 -0.000558 -0.017610 + 1 0.000047 0.005515 0.000000 -0.051565 0.000748 + 2 -0.000000 0.000000 0.499020 0.000000 -0.000000 + 3 -0.000558 -0.051565 0.000000 0.494473 0.000468 + 4 -0.017610 0.000748 -0.000000 0.000468 0.000551 +Trace of the spin density: 1.000000 + +----------------- +ENERGY COMPONENTS +----------------- + +One electron energy : -117.014331940 Eh -3184.1218 eV +Two electron energy : 34.755771774 Eh 945.7526 eV +Nuclear repulsion energy : 6.338208771 Eh 172.4714 eV + ---------------- + -75.920351395 + +Kinetic energy : 75.864292186 Eh 2064.3723 eV +Potential energy : -151.784643580 Eh -4130.2701 eV +Virial ratio : -2.000738941 + ---------------- + -75.920351395 + +Core energy : -64.328653751 Eh -1750.4717 eV + + +---------------------------- +LOEWDIN REDUCED ACTIVE MOs +---------------------------- + + 0 1 2 3 4 5 + -20.63276 -1.16887 -0.80001 -0.47932 -0.32613 -0.16170 + 2.00000 2.00000 1.97598 1.77947 1.24986 0.97032 + -------- -------- -------- -------- -------- -------- + 0 O s 99.5 75.7 2.6 0.0 0.0 1.0 + 0 O pz 0.0 0.0 0.0 0.0 93.8 0.0 + 0 O px 0.0 9.1 62.5 1.6 0.0 0.3 + 0 O py 0.0 0.2 1.2 87.5 0.0 7.1 + 1 H s 0.1 4.6 29.7 0.0 0.0 0.9 + 1 H pz 0.0 0.0 0.0 0.0 6.1 0.0 + 1 H px 0.4 9.4 2.5 0.1 0.0 0.1 + 1 H py 0.0 0.2 0.0 6.3 0.0 0.2 + 2 H s 0.0 0.3 0.0 3.5 0.0 89.2 + + 6 7 8 9 10 11 + 0.68610 0.05730 0.08681 0.18883 0.19286 0.23951 + 0.02438 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 O s 7.0 0.4 0.6 2.0 0.0 4.3 + 0 O pz 0.0 0.0 0.0 0.0 89.6 0.0 + 0 O px 39.6 0.3 1.4 60.8 0.0 22.9 + 0 O py 0.6 2.7 0.2 25.6 0.0 56.8 + 0 O dx2y2 5.4 0.1 0.0 0.5 0.0 2.8 + 1 H s 34.5 91.5 2.2 1.9 0.0 2.6 + 1 H px 10.2 1.4 0.1 0.5 0.0 0.7 + 2 H s 0.1 3.2 92.8 0.9 0.0 3.5 + 2 H pz 0.0 0.0 0.0 0.0 6.8 0.0 + + +------------------------------------------------------------- + Forming the transition density ... done in 0.0 sec +------------------------------------------------------------- +Memory for address arrays ... done +Make address arrays ... done +Memory for buffers ... done +Setting up spin-function prototypes ... (MAXOPEN=4) 2 4 6 done +Trivial cases - DOMO's ... done ( 0.0 MB) +Number of open shells ... 2 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Number of open shells ... 4 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Coupling container construction done +Memory for address arrays ... done +Make address arrays ... done +Memory for buffers ... done +Setting up spin-function prototypes ... (MAXOPEN=4) 0 2 4 6 done +Trivial cases - DOMO's ... done ( 0.0 MB) +Number of open shells ... 0 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Number of open shells ... 2 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Number of open shells ... 4 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Coupling container construction done + +-------------- +CASSCF TIMINGS +-------------- + +Total time ... 5.4 sec +Sum of individual times ... 5.1 sec ( 93.7%) + +Calculation of AO operators + F(Core) operator ... 0.1 sec ( 1.0%) + G(Act) operator ... 0.0 sec ( 0.9%) +Calculation of MO transformed quantities + J(MO) operators ... 1.5 sec ( 26.9%) + AO->MO one electron integrals ... 0.0 sec ( 0.0%) +Configuration interaction steps + CI-setup phase ... 0.2 sec ( 3.6%) + CI-solution phase ... 3.2 sec ( 59.8%) + Generation of densities ... 0.0 sec ( 0.5%) +Orbital improvement steps + Orbital gradient ... 0.0 sec ( 0.1%) + O(1) converger ... 0.0 sec ( 0.4%) +CPCM steps + Total CPCM time ... 0.0 sec ( 0.1%) +Properties ... 0.0 sec ( 0.4%) + SOC integral calculation ... 0.0 sec ( 0.0%) + SSC RMEs (incl. integrals) ... 0.0 sec ( 0.0%) + SOC RMEs ... 0.0 sec ( 0.0%) + +Maximum memory used throughout the entire CASSCF-calculation: 30.8 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +------------------------------------------------------------------------------ + ORCA PROPERTY INTEGRAL CALCULATIONS +------------------------------------------------------------------------------ + +GBWName ... ho-h_cas_aDZ_scanSA.gbw +Number of atoms ... 3 +Number of basis functions ... 47 +Max core memory ... 2000 MB + +Dipole integrals ... YES +Quadrupole integrals ... NO +Linear momentum integrals ... NO +Angular momentum integrals ... YES +Higher moments length integrals ... NO +Higher moments velocity integrals ... NO +Kinetic energy integrals ... NO +GIAO right hand sides ... NO +GIAO dipole derivative integrals ... NO +SOC integrals ... NO +EPR diamagnetic integrals (GIAO) ... NO +EPR gauge integrals ... NO +Field gradient integrals ... NO ( 0 nuclei) +Spin-dipole/Fermi contact integrals ... NO ( 0 nuclei) +Contact density integrals ... NO ( 0 nuclei) +Nucleus-orbit integrals ... NO ( 0 nuclei) +Geometric perturbations ... NO ( 3 nuclei) + +Choice of electric origin ... Center of mass +Position of electric origin ... ( -0.1127, -2.2128, -0.0080) +Choice of magnetic origin ... GIAO +Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) + +Calculating integrals ... Electric Dipole (Length) done ( 0.0 sec) +Calculating integrals ... Angular Momentum (ElOri) done ( 0.0 sec) + +Property integrals calculated in 0.0 sec + +Maximum memory used throughout the entire PROPINT-calculation: 3.7 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + ORCA-CASSCF +------------------------------------------------------------------------------- + +Setting up the integral package ... done + + +========================================== +CASSCF UV, CD spectra and dipole moments +========================================== + +---------------------------------------------------------------------------------------------------- + ABSORPTION SPECTRUM VIA TRANSITION ELECTRIC DIPOLE MOMENTS +---------------------------------------------------------------------------------------------------- + Transition Energy Energy Wavelength fosc(D2) D2 DX DY DZ + (eV) (cm-1) (nm) (au**2) (au) (au) (au) +---------------------------------------------------------------------------------------------------- + 0-1A -> 1-1A 0.291670 2352.5 4250.8 0.000000357 0.00005 -0.00000 0.00000 -0.00706 + +------------------------------------------------------------------------------------------ + CD SPECTRUM VIA TRANSITION ELECTRIC DIPOLE MOMENTS +------------------------------------------------------------------------------------------ + Transition Energy Energy Wavelength R MX MY MZ + (eV) (cm-1) (nm) (1e40*cgs) (au) (au) (au) +------------------------------------------------------------------------------------------ + 0-1A -> 1-1A 0.291670 2352.5 4250.8 0.00000 0.48049 0.06615 -0.00000 +Calculating Transition_Moments ... + +-------------- +CASSCF TIMINGS +-------------- + +Total time ... 0.1 sec +Sum of individual times ... 0.1 sec ( 60.6%) + +Calculation of AO operators +Calculation of MO transformed quantities +Configuration interaction steps + CI-setup phase ... 0.1 sec ( 60.6%) +Orbital improvement steps +Properties ... 0.0 sec ( 0.0%) + SOC integral calculation ... 0.0 sec ( 0.0%) + SSC RMEs (incl. integrals) ... 0.0 sec ( 0.0%) + SOC RMEs ... 0.0 sec ( 0.0%) + +Maximum memory used throughout the entire CASSCF-calculation: 30.0 MB + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -75.920351394737 +------------------------- -------------------- + + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) +Two-electron gradient (SHARK) ... done ( 0.0 sec) + +WARNING: THERE ARE 3 CONSTRAINED CARTESIAN COORDINATES + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 O : 0.001020260 0.002023856 0.000000000 + 2 H : -0.001197206 -0.000512899 0.000000000 + 3 H : 0.000176946 -0.001510957 0.000000000 + +Difference to translation invariance: + : 0.0000000000 0.0000000000 0.0000000000 + +Difference to rotation invariance: + : -0.0000000000 0.0000000000 0.0000086284 + +Norm of the Cartesian gradient ... 0.0030244988 +RMS gradient ... 0.0010081663 +MAX gradient ... 0.0020238560 + +------- +TIMINGS +------- + +Total SCF gradient time .... 0.042 sec + +Densities .... 0.002 sec ( 4.4%) +One electron gradient .... 0.004 sec ( 9.4%) +Two electron gradient .... 0.034 sec ( 81.3%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 11.5 MB +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (2022 redundants) done +Validating the new internal coordinates .... (2022 redundants) done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 3 +Number of internal coordinates .... 6 +Current Energy .... -75.920351395 Eh +Current gradient norm .... 0.003024499 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.300 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.994096433 +Lowest eigenvalues of augmented Hessian: + -0.000030383 0.002400763 0.999130104 450.502020409 739.861698710 +Length of the computed step .... 0.109144489 +The final length of the internal step .... 0.109144489 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0445580510 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0235719932 RMS(Int)= 0.0445584235 +Imposing constraints: + Iter 0: RMS(Cart)= 0.0000263435 RMS(Int)= 0.0000410410 + Iter 5: RMS(Cart)= 0.0000000377 RMS(Int)= 0.0000000587 +CONVERGED +done +Storing new coordinates .... done +The predicted energy change is .... -0.000015372 +Previously predicted energy change .... -0.000006651 +Actually observed energy change .... -0.000011253 +Ratio of predicted to observed change .... 1.691904703 +New trust radius .... 0.200000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0000112534 0.0000050000 NO + RMS gradient 0.0005529182 0.0001000000 NO + MAX gradient 0.0012555222 0.0003000000 NO + RMS step 0.0445580510 0.0020000000 NO + MAX step 0.0856585547 0.0040000000 NO + ........................................................ + Max(Bonds) 0.0453 Max(Angles) 2.94 + Max(Dihed) 0.00 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(H 1,O 0) 0.9772 -0.001144 -0.0015 0.9756 + 2. B(H 2,O 0) 2.3467 -0.001170 0.0000 2.3467 C + 3. B(H 2,H 1) 2.6212 -0.000348 -0.0453 2.5758 + 4. A(H 1,O 0,H 2) 95.11 0.000763 -2.94 92.17 + 5. A(O 0,H 1,H 2) 63.09 -0.000516 2.47 65.56 + 6. A(O 0,H 2,H 1) 21.80 -0.000247 0.47 22.27 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 8.105 %) +Internal coordinates : 0.000 s ( 0.473 %) +B/P matrices and projection : 0.000 s ( 3.073 %) +Hessian update/contruction : 0.001 s (45.525 %) +Making the step : 0.000 s ( 1.216 %) +Converting the step to Cartesian: 0.000 s ( 1.047 %) +Storing new data : 0.000 s (16.717 %) +Checking convergence : 0.000 s ( 0.304 %) +Final printing : 0.001 s (23.404 %) +Total time : 0.003 s + +Time for energy+gradient : 13.884 s +Time for complete geometry iter : 15.212 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 5 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + O -0.089051 -1.321271 -0.004254 + H 0.872649 -1.156230 -0.004254 + H -0.574166 0.974705 -0.004254 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 O 8.0000 0 15.999 -0.168281 -2.496840 -0.008039 + 1 H 1.0000 0 1.008 1.649067 -2.184958 -0.008039 + 2 H 1.0000 0 1.008 -1.085017 1.841926 -0.008039 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + H 1 0 0 0.975758129736 0.00000000 0.00000000 + H 1 2 0 2.346666698987 92.19263585 0.00000000 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + H 1 0 0 1.843915638148 0.00000000 0.00000000 + H 1 2 0 4.434557388678 92.19263585 0.00000000 + + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021, v3 2022-2024 +------------------------------------------------------------------------------ + + +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 3 +Number of basis functions ... 47 +Number of shells ... 25 +Maximum angular momentum ... 2 +Integral batch strategy ... SHARK/LIBINT Hybrid +RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) +Printlevel ... 1 +Contraction scheme used ... PARTIAL GENERAL contraction +Prescreening option ... SCHWARTZ + Thresh ... 2.500e-11 + Tcut ... 2.500e-12 + Tpresel ... 2.500e-12 +Coulomb Range Separation ... NOT USED +Exchange Range Separation ... NOT USED +Multipole approximations ... NOT USED +Finite Nucleus Model ... NOT USED +CABS basis ... NOT available +Auxiliary Coulomb fitting basis ... NOT available +Auxiliary J/K fitting basis ... NOT available +Auxiliary Correlation fitting basis ... NOT available +Auxiliary 'external' fitting basis ... NOT available + +Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 25 +Save PGC pre-screening integrals ... done ( 0.0 sec) Dimension = 25 +Calculate PGC overlap integrals ... done ( 0.0 sec) Dimension = 19 +Calculating pre-screening integrals (ORCA) ... done ( 0.1 sec) Dimension = 19 +Check shell pair data ... done ( 0.0 sec) +Shell pair information +Shell pair cut-off parameter TPreSel ... 2.5e-12 +Total number of shell pairs ... 325 +Shell pairs after pre-screening ... 325 +Total number of primitive shell pairs ... 505 +Primitive shell pairs kept ... 481 + la=0 lb=0: 136 shell pairs + la=1 lb=0: 112 shell pairs + la=1 lb=1: 28 shell pairs + la=2 lb=0: 32 shell pairs + la=2 lb=1: 14 shell pairs + la=2 lb=2: 3 shell pairs + +Calculating one electron integrals ... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 6.348057426963 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 3.175e-03 +Time for diagonalization ... 0.001 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.001 sec +Total time needed ... 0.005 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit +Diffuse basis detected: some atoms will have their outermost + angular grid increased by 1. + +Total number of grid points ... 13608 +Total number of batches ... 213 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4536 + +--------------------- +SHARK GRID GENERATION +--------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit +Diffuse basis detected: some atoms will have their outermost + angular grid increased by 1. +Steep s-basis detected: some atoms will have their radial + grid points doubled. + +Total number of grid points ... 20170 +Total number of batches ... 317 +Average number of points per batch ... 63 +Average number of grid points per atom ... 6723 +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 0.3 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 11.4 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +Occupation numbers will be reassigned to an Aufbau configuration + **** ENERGY FILE WAS UPDATED (ho-h_cas_aDZ_scanSA.en.tmp) **** +Finished Guess after 5.7 sec +Maximum memory used throughout the entire GUESS-calculation: 3.6 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + ORCA-CASSCF +------------------------------------------------------------------------------- + +Setting up the integral package ... Building the CAS space ... done (35 configurations for Mult=3) +Building the CAS space ... done (45 configurations for Mult=1) + +SYSTEM-SPECIFIC SETTINGS: +Number of active electrons ... 6 +Number of active orbitals ... 5 +Total number of electrons ... 10 +Total number of orbitals ... 41 + +Determined orbital ranges: + Internal 0 - 1 ( 2 orbitals) + Active 2 - 6 ( 5 orbitals) + External 7 - 40 ( 34 orbitals) +Number of rotation parameters ... 248 + +CI-STEP: +CI strategy ... General CI +Number of multiplicity blocks ... 2 +BLOCK 0 WEIGHT= 0.5000 + Multiplicity ... 3 + #(Configurations) ... 35 + #(CSFs) ... 45 + #(Roots) ... 1 + ROOT=0 WEIGHT= 0.500000 + +BLOCK 1 WEIGHT= 0.5000 + Multiplicity ... 1 + #(Configurations) ... 45 + #(CSFs) ... 50 + #(Roots) ... 2 + ROOT=0 WEIGHT= 0.250000 + ROOT=1 WEIGHT= 0.250000 + + PrintLevel ... 1 + N(GuessMat) ... 2048 + MaxDim(CI) ... 10 + MaxIter(CI) ... 64 + Energy Tolerance CI ... 2.50e-09 + Residual Tolerance CI ... 2.50e-09 + Shift(CI) ... 1.00e-04 + +INTEGRAL-TRANSFORMATION-STEP: + Algorithm ... EXACT + +ORBITAL-IMPROVEMENT-STEP: + Algorithm ... SuperCI(PT) + Default Parametrization ... CAYLEY + Act-Act rotations ... depends on algorithm used + + Note: SuperCI(PT) will ignore FreezeIE, FreezeAct and FreezeGrad. In general Default settings are encouraged. + In conjunction with ShiftUp, ShiftDn or GradScaling the performance of SuperCI(PT) is less optimal. + + MaxRot ... 2.00e-01 + Max. no of vectors (DIIS) ... 15 + DThresh (cut-off) metric ... 1.00e-06 + Switch step at gradient ... 3.00e-02 + Switch step at iteration ... 50 + Switch step to ... SuperCI(PT) + +SCF-SETTINGS: + Incremental ... on + RIJCOSX approximation ... off + RI-JK approximation ... off + AO integral handling ... DIRECT + Integral Neglect Thresh ... 2.50e-11 + Primitive cutoff TCut ... 2.50e-12 + Energy convergence tolerance ... 2.50e-08 + Orbital gradient convergence ... 2.50e-04 + Max. number of iterations ... 75 + + +FINAL ORBITALS: + Active Orbitals ... natural + Internal Orbitals ... canonical + External Orbitals ... canonical + +------------------ +CAS-SCF ITERATIONS +------------------ + + +MACRO-ITERATION 1: + --- Inactive Energy E0 = -64.32086611 Eh +CI-ITERATION 0: + -75.918353310 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.927475589 0.000000000000 ( 0.00) + -75.916611523 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + + <<<<<<<<<<<<<<<<<>>>>>>>>>>>>>>>>> + +BLOCK 0 MULT= 3 NROOTS= 1 +ROOT 0: E= -75.9183533100 Eh + 0.97628 [ 34]: 22110 + 0.01091 [ 3]: 02112 + 0.01048 [ 29]: 21120 + +BLOCK 1 MULT= 1 NROOTS= 2 +ROOT 0: E= -75.9274755889 Eh + 0.77622 [ 38]: 21210 + 0.18276 [ 44]: 22200 + 0.02749 [ 31]: 20220 + 0.00868 [ 2]: 01212 +ROOT 1: E= -75.9166115233 Eh 0.296 eV 2384.4 cm**-1 + 0.97203 [ 43]: 22110 + 0.01484 [ 36]: 21120 + 0.01088 [ 5]: 02112 + + <<<<<<<<<<<<<<<<<>>>>>>>>>>>>>>>>> + + E(CAS)= -75.920198433 Eh DE= 0.000000e+00 + --- Energy gap subspaces: Ext-Act = -0.630 Act-Int = 0.368 + N(occ)= 1.97604 1.77955 1.24986 0.97011 0.02445 + ||g|| = 5.395654e-02 Max(G)= -2.194387e-02 Rot=27,2 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.007146323 Max(X)(3,1) = 0.003774392 + --- SFit(Active Orbitals) + +MACRO-ITERATION 2: + --- Inactive Energy E0 = -64.32162926 Eh +CI-ITERATION 0: + -75.918506446 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.927637492 0.000000000000 ( 0.00) + -75.916766249 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.920354158 Eh DE= -1.557251e-04 + --- Energy gap subspaces: Ext-Act = -0.630 Act-Int = 0.369 + N(occ)= 1.97600 1.77966 1.24986 0.97004 0.02444 + ||g|| = 9.839663e-03 Max(G)= -5.172262e-03 Rot=27,2 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.004052646 Max(X)(3,1) = 0.002429310 + --- SFit(Active Orbitals) + +MACRO-ITERATION 3: + --- Inactive Energy E0 = -64.32036850 Eh +CI-ITERATION 0: + -75.918515102 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.927668107 0.000000000000 ( 0.00) + -75.916772884 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.920367799 Eh DE= -1.364034e-05 + --- Energy gap subspaces: Ext-Act = -0.630 Act-Int = 0.368 + N(occ)= 1.97599 1.77975 1.24986 0.96998 0.02442 + ||g|| = 2.705329e-03 Max(G)= -1.130126e-03 Rot=27,2 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.002239192 Max(X)(3,1) = 0.001517675 + --- SFit(Active Orbitals) + +MACRO-ITERATION 4: + --- Inactive Energy E0 = -64.31953440 Eh +CI-ITERATION 0: + -75.918516325 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.927680619 0.000000000000 ( 0.00) + -75.916770876 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.920371036 Eh DE= -3.237864e-06 + --- Energy gap subspaces: Ext-Act = -0.631 Act-Int = 0.368 + N(occ)= 1.97598 1.77983 1.24986 0.96992 0.02441 + ||g|| = 1.062608e-03 Max(G)= 4.861335e-04 Rot=27,2 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.000788166 Max(X)(3,1) = 0.000576910 + --- SFit(Active Orbitals) + +MACRO-ITERATION 5: + --- Inactive Energy E0 = -64.31890334 Eh +CI-ITERATION 0: + -75.918516769 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.927681586 0.000000000000 ( 0.00) + -75.916770638 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.920371441 Eh DE= -4.042075e-07 + --- Energy gap subspaces: Ext-Act = -0.631 Act-Int = 0.368 + N(occ)= 1.97597 1.77985 1.24986 0.96991 0.02441 + ||g|| = 4.467596e-04 Max(G)= 1.811016e-04 Rot=27,2 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.000348969 Max(X)(3,1) = 0.000258110 + --- SFit(Active Orbitals) + +MACRO-ITERATION 6: + --- Inactive Energy E0 = -64.31861504 Eh +CI-ITERATION 0: + -75.918517122 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.927680963 0.000000000000 ( 0.00) + -75.916770941 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.920371537 Eh DE= -9.664201e-08 + --- Energy gap subspaces: Ext-Act = -0.631 Act-Int = 0.368 + N(occ)= 1.97597 1.77987 1.24986 0.96990 0.02441 + ||g|| = 1.287083e-04 Max(G)= 4.984263e-05 Rot=11,2 + ---- THE CAS-SCF GRADIENT HAS CONVERGED ---- + --- FINALIZING ORBITALS --- + ---- DOING ONE FINAL ITERATION FOR PRINTING ---- + --- Canonicalize Internal Space + --- Canonicalize External Space + +MACRO-ITERATION 7: + --- Inactive Energy E0 = -64.31861504 Eh + --- All densities will be recomputed +CI-ITERATION 0: + -75.918517122 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.927680963 0.000000000000 ( 0.00) + -75.916770941 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.920371537 Eh DE= 1.422507e-11 + --- Energy gap subspaces: Ext-Act = -0.631 Act-Int = 0.367 + N(occ)= 1.97611 1.77990 1.24986 0.96989 0.02424 + ||g|| = 1.287083e-04 Max(G)= 4.772813e-05 Rot=11,2 +-------------- +CASSCF RESULTS +-------------- + +Final CASSCF energy : -75.920371537 Eh -2065.8983 eV + + +--------------------------------------------- +CAS-SCF STATES FOR BLOCK 0 MULT= 3 NROOTS= 1 +--------------------------------------------- + +ROOT 0: E= -75.9185171221 Eh + 0.97628 [ 34]: 22110 + 0.01090 [ 3]: 02112 + 0.01069 [ 29]: 21120 + + +--------------------------------------------- +CAS-SCF STATES FOR BLOCK 1 MULT= 1 NROOTS= 2 +--------------------------------------------- + +ROOT 0: E= -75.9276809634 Eh + 0.77401 [ 38]: 21210 + 0.18487 [ 44]: 22200 + 0.02797 [ 31]: 20220 + 0.00865 [ 2]: 01212 +ROOT 1: E= -75.9167709413 Eh 0.297 eV 2394.5 cm**-1 + 0.97195 [ 43]: 22110 + 0.01516 [ 36]: 21120 + 0.01087 [ 5]: 02112 + + +----------------------------- +SA-CASSCF TRANSITION ENERGIES +------------------------------ + +LOWEST ROOT (ROOT 0 ,MULT 1) = -75.927680963 Eh -2066.097 eV + +STATE ROOT MULT DE/a.u. DE/eV DE/cm**-1 + 1: 0 3 0.009164 0.249 2011.2 + 2: 1 1 0.010910 0.297 2394.5 + + +-------------- +DENSITY MATRIX +-------------- + + 0 1 2 3 4 + 0 1.976110 0.000000 -0.000000 0.000000 -0.000000 + 1 0.000000 1.779896 -0.000000 0.000000 -0.000000 + 2 -0.000000 -0.000000 1.249858 -0.000000 -0.000000 + 3 0.000000 0.000000 -0.000000 0.969892 0.000000 + 4 -0.000000 -0.000000 -0.000000 0.000000 0.024244 +Trace of the electron density: 6.000000 +Extracting Spin-Density from 2-RDM (MULT=3) ... done +Extracting Spin-Density from 2-RDM (MULT=1) ... done + +------------------- +SPIN-DENSITY MATRIX +------------------- + + 0 1 2 3 4 + 0 0.000438 -0.000046 0.000000 0.000571 -0.017575 + 1 -0.000046 0.005575 0.000000 -0.051815 -0.000853 + 2 0.000000 0.000000 0.499026 0.000000 -0.000000 + 3 0.000571 -0.051815 0.000000 0.494412 -0.000536 + 4 -0.017575 -0.000853 -0.000000 -0.000536 0.000549 +Trace of the spin density: 1.000000 + +----------------- +ENERGY COMPONENTS +----------------- + +One electron energy : -117.031686793 Eh -3184.5941 eV +Two electron energy : 34.763257829 Eh 945.9563 eV +Nuclear repulsion energy : 6.348057427 Eh 172.7394 eV + ---------------- + -75.920371537 + +Kinetic energy : 75.866454240 Eh 2064.4312 eV +Potential energy : -151.786825777 Eh -4130.3295 eV +Virial ratio : -2.000710687 + ---------------- + -75.920371537 + +Core energy : -64.318615042 Eh -1750.1985 eV + + +---------------------------- +LOEWDIN REDUCED ACTIVE MOs +---------------------------- + + 0 1 2 3 4 5 + -20.63266 -1.16847 -0.80120 -0.47949 -0.32616 -0.16264 + 2.00000 2.00000 1.97611 1.77990 1.24986 0.96989 + -------- -------- -------- -------- -------- -------- + 0 O s 99.5 75.6 2.6 0.0 0.0 1.0 + 0 O pz 0.0 0.0 0.0 0.0 93.8 0.0 + 0 O px 0.0 9.0 61.6 2.7 0.0 0.3 + 0 O py 0.0 0.4 2.0 86.3 0.0 7.1 + 1 H s 0.1 4.6 29.7 0.0 0.0 1.0 + 1 H pz 0.0 0.0 0.0 0.0 6.1 0.0 + 1 H px 0.4 9.3 2.5 0.2 0.0 0.1 + 1 H py 0.0 0.3 0.1 6.3 0.0 0.2 + 2 H s 0.0 0.3 0.0 3.6 0.0 89.0 + + 6 7 8 9 10 11 + 0.68878 0.05751 0.08652 0.18898 0.19282 0.23968 + 0.02424 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 O s 7.0 0.4 0.6 2.1 0.0 4.1 + 0 O pz 0.0 0.0 0.0 0.0 89.6 0.0 + 0 O px 39.1 0.3 1.5 60.9 0.0 23.2 + 0 O py 1.1 2.8 0.2 25.7 0.0 57.1 + 0 O dx2y2 5.1 0.0 0.0 0.4 0.0 2.7 + 1 H s 34.4 91.3 2.3 2.0 0.0 2.7 + 1 H px 10.1 1.4 0.1 0.5 0.0 0.6 + 2 H s 0.1 3.4 92.5 0.9 0.0 3.5 + 2 H pz 0.0 0.0 0.0 0.0 6.9 0.0 + + +------------------------------------------------------------- + Forming the transition density ... done in 0.0 sec +------------------------------------------------------------- +Memory for address arrays ... done +Make address arrays ... done +Memory for buffers ... done +Setting up spin-function prototypes ... (MAXOPEN=4) 2 4 6 done +Trivial cases - DOMO's ... done ( 0.0 MB) +Number of open shells ... 2 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Number of open shells ... 4 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Coupling container construction done +Memory for address arrays ... done +Make address arrays ... done +Memory for buffers ... done +Setting up spin-function prototypes ... (MAXOPEN=4) 0 2 4 6 done +Trivial cases - DOMO's ... done ( 0.0 MB) +Number of open shells ... 0 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Number of open shells ... 2 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Number of open shells ... 4 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Coupling container construction done + +-------------- +CASSCF TIMINGS +-------------- + +Total time ... 15.8 sec +Sum of individual times ... 14.6 sec ( 92.3%) + +Calculation of AO operators + F(Core) operator ... 0.0 sec ( 0.2%) + G(Act) operator ... 0.1 sec ( 0.5%) +Calculation of MO transformed quantities + J(MO) operators ... 7.2 sec ( 45.7%) + AO->MO one electron integrals ... 0.0 sec ( 0.0%) +Configuration interaction steps + CI-setup phase ... 0.2 sec ( 1.2%) + CI-solution phase ... 7.0 sec ( 44.2%) + Generation of densities ... 0.0 sec ( 0.1%) +Orbital improvement steps + Orbital gradient ... 0.0 sec ( 0.0%) + O(1) converger ... 0.0 sec ( 0.2%) +CPCM steps + Total CPCM time ... 0.0 sec ( 0.0%) +Properties ... 0.0 sec ( 0.0%) + SOC integral calculation ... 0.0 sec ( 0.0%) + SSC RMEs (incl. integrals) ... 0.0 sec ( 0.0%) + SOC RMEs ... 0.0 sec ( 0.0%) + +Maximum memory used throughout the entire CASSCF-calculation: 30.8 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +------------------------------------------------------------------------------ + ORCA PROPERTY INTEGRAL CALCULATIONS +------------------------------------------------------------------------------ + +GBWName ... ho-h_cas_aDZ_scanSA.gbw +Number of atoms ... 3 +Number of basis functions ... 47 +Max core memory ... 2000 MB + +Dipole integrals ... YES +Quadrupole integrals ... NO +Linear momentum integrals ... NO +Angular momentum integrals ... YES +Higher moments length integrals ... NO +Higher moments velocity integrals ... NO +Kinetic energy integrals ... NO +GIAO right hand sides ... NO +GIAO dipole derivative integrals ... NO +SOC integrals ... NO +EPR diamagnetic integrals (GIAO) ... NO +EPR gauge integrals ... NO +Field gradient integrals ... NO ( 0 nuclei) +Spin-dipole/Fermi contact integrals ... NO ( 0 nuclei) +Contact density integrals ... NO ( 0 nuclei) +Nucleus-orbit integrals ... NO ( 0 nuclei) +Geometric perturbations ... NO ( 3 nuclei) + +Choice of electric origin ... Center of mass +Position of electric origin ... ( -0.1179, -2.2366, -0.0080) +Choice of magnetic origin ... GIAO +Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) + +Calculating integrals ... Electric Dipole (Length) done ( 0.0 sec) +Calculating integrals ... Angular Momentum (ElOri) done ( 0.0 sec) + +Property integrals calculated in 0.0 sec + +Maximum memory used throughout the entire PROPINT-calculation: 3.7 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + ORCA-CASSCF +------------------------------------------------------------------------------- + +Setting up the integral package ... done + + +========================================== +CASSCF UV, CD spectra and dipole moments +========================================== + +---------------------------------------------------------------------------------------------------- + ABSORPTION SPECTRUM VIA TRANSITION ELECTRIC DIPOLE MOMENTS +---------------------------------------------------------------------------------------------------- + Transition Energy Energy Wavelength fosc(D2) D2 DX DY DZ + (eV) (cm-1) (nm) (au**2) (au) (au) (au) +---------------------------------------------------------------------------------------------------- + 0-1A -> 1-1A 0.296877 2394.5 4176.3 0.000000429 0.00006 0.00000 -0.00000 -0.00768 + +------------------------------------------------------------------------------------------ + CD SPECTRUM VIA TRANSITION ELECTRIC DIPOLE MOMENTS +------------------------------------------------------------------------------------------ + Transition Energy Energy Wavelength R MX MY MZ + (eV) (cm-1) (nm) (1e40*cgs) (au) (au) (au) +------------------------------------------------------------------------------------------ + 0-1A -> 1-1A 0.296877 2394.5 4176.3 -0.00000 0.47718 0.08590 0.00000 +Calculating Transition_Moments ... + +-------------- +CASSCF TIMINGS +-------------- + +Total time ... 0.2 sec +Sum of individual times ... 0.1 sec ( 60.6%) + +Calculation of AO operators +Calculation of MO transformed quantities +Configuration interaction steps + CI-setup phase ... 0.1 sec ( 60.6%) +Orbital improvement steps + +Maximum memory used throughout the entire CASSCF-calculation: 30.2 MB + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -75.920371537222 +------------------------- -------------------- + + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) +Two-electron gradient (SHARK) ... done ( 0.0 sec) + +WARNING: THERE ARE 3 CONSTRAINED CARTESIAN COORDINATES + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 O : 0.002222363 0.002061287 0.000000000 + 2 H : -0.002459395 -0.000595473 -0.000000000 + 3 H : 0.000237032 -0.001465814 0.000000000 + +Difference to translation invariance: + : 0.0000000000 0.0000000000 0.0000000000 + +Difference to rotation invariance: + : -0.0000000000 0.0000000000 0.0000001933 + +Norm of the Cartesian gradient ... 0.0042185074 +RMS gradient ... 0.0014061691 +MAX gradient ... 0.0024593950 + +------- +TIMINGS +------- + +Total SCF gradient time .... 0.035 sec + +Densities .... 0.001 sec ( 4.1%) +One electron gradient .... 0.004 sec ( 11.6%) +Two electron gradient .... 0.018 sec ( 51.6%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 11.5 MB +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (2022 redundants) done +Validating the new internal coordinates .... (2022 redundants) done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 3 +Number of internal coordinates .... 6 +Current Energy .... -75.920371537 Eh +Current gradient norm .... 0.004218507 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.200 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.997621431 +Lowest eigenvalues of augmented Hessian: + -0.000013943 0.001642315 1.003346480 56.940516874 452.218911857 +Length of the computed step .... 0.069095327 +The final length of the internal step .... 0.069095327 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0282080492 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0149447514 RMS(Int)= 0.0282046982 +Imposing constraints: + Iter 0: RMS(Cart)= 0.0000272409 RMS(Int)= 0.0000422691 + Iter 5: RMS(Cart)= 0.0000000384 RMS(Int)= 0.0000000596 +CONVERGED +done +Storing new coordinates .... done +The predicted energy change is .... -0.000007005 +Previously predicted energy change .... -0.000015372 +Actually observed energy change .... -0.000020142 +Ratio of predicted to observed change .... 1.310298021 +New trust radius .... 0.200000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0000201425 0.0000050000 NO + RMS gradient 0.0010101907 0.0001000000 NO + MAX gradient 0.0023632555 0.0003000000 NO + RMS step 0.0282080492 0.0020000000 NO + MAX step 0.0540361477 0.0040000000 NO + ........................................................ + Max(Bonds) 0.0286 Max(Angles) 1.88 + Max(Dihed) 0.00 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(H 1,O 0) 0.9758 -0.002286 0.0007 0.9765 + 2. B(H 2,O 0) 2.3467 -0.001017 0.0000 2.3467 C + 3. B(H 2,H 1) 2.5757 -0.000515 -0.0286 2.5471 + 4. A(H 1,O 0,H 2) 92.19 0.000817 -1.88 90.31 + 5. A(O 0,H 1,H 2) 65.56 -0.000341 1.56 67.13 + 6. A(O 0,H 2,H 1) 22.24 -0.000477 0.32 22.56 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 8.373 %) +Internal coordinates : 0.000 s ( 1.729 %) +B/P matrices and projection : 0.000 s ( 3.186 %) +Hessian update/contruction : 0.001 s (46.847 %) +Making the step : 0.000 s ( 1.322 %) +Converting the step to Cartesian: 0.000 s ( 1.051 %) +Storing new data : 0.000 s (15.729 %) +Checking convergence : 0.000 s ( 0.407 %) +Final printing : 0.001 s (21.254 %) +Total time : 0.003 s + +Time for energy+gradient : 29.757 s +Time for complete geometry iter : 31.069 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 6 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + O -0.091528 -1.330908 -0.004254 + H 0.866061 -1.139364 -0.004254 + H -0.565101 0.967477 -0.004254 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 O 8.0000 0 15.999 -0.172963 -2.515052 -0.008039 + 1 H 1.0000 0 1.008 1.636617 -2.153086 -0.008039 + 2 H 1.0000 0 1.008 -1.067885 1.828266 -0.008039 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + H 1 0 0 0.976558034119 0.00000000 0.00000000 + H 1 2 0 2.346666699493 90.33116674 0.00000000 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + H 1 0 0 1.845427238366 0.00000000 0.00000000 + H 1 2 0 4.434557389634 90.33116674 0.00000000 + + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021, v3 2022-2024 +------------------------------------------------------------------------------ + + +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 3 +Number of basis functions ... 47 +Number of shells ... 25 +Maximum angular momentum ... 2 +Integral batch strategy ... SHARK/LIBINT Hybrid +RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) +Printlevel ... 1 +Contraction scheme used ... PARTIAL GENERAL contraction +Prescreening option ... SCHWARTZ + Thresh ... 2.500e-11 + Tcut ... 2.500e-12 + Tpresel ... 2.500e-12 +Coulomb Range Separation ... NOT USED +Exchange Range Separation ... NOT USED +Multipole approximations ... NOT USED +Finite Nucleus Model ... NOT USED +CABS basis ... NOT available +Auxiliary Coulomb fitting basis ... NOT available +Auxiliary J/K fitting basis ... NOT available +Auxiliary Correlation fitting basis ... NOT available +Auxiliary 'external' fitting basis ... NOT available + +Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 25 +Save PGC pre-screening integrals ... done ( 0.0 sec) Dimension = 25 +Calculate PGC overlap integrals ... done ( 0.0 sec) Dimension = 19 +Calculating pre-screening integrals (ORCA) ... done ( 0.1 sec) Dimension = 19 +Check shell pair data ... done ( 0.0 sec) +Shell pair information +Shell pair cut-off parameter TPreSel ... 2.5e-12 +Total number of shell pairs ... 325 +Shell pairs after pre-screening ... 325 +Total number of primitive shell pairs ... 505 +Primitive shell pairs kept ... 481 + la=0 lb=0: 136 shell pairs + la=1 lb=0: 112 shell pairs + la=1 lb=1: 28 shell pairs + la=2 lb=0: 32 shell pairs + la=2 lb=1: 14 shell pairs + la=2 lb=2: 3 shell pairs + +Calculating one electron integrals ... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 6.346820927897 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 3.186e-03 +Time for diagonalization ... 0.000 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.001 sec +Total time needed ... 0.005 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit +Diffuse basis detected: some atoms will have their outermost + angular grid increased by 1. + +Total number of grid points ... 13608 +Total number of batches ... 213 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4536 + +--------------------- +SHARK GRID GENERATION +--------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit +Diffuse basis detected: some atoms will have their outermost + angular grid increased by 1. +Steep s-basis detected: some atoms will have their radial + grid points doubled. + +Total number of grid points ... 20169 +Total number of batches ... 317 +Average number of points per batch ... 63 +Average number of grid points per atom ... 6723 +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 0.3 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 11.4 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +Occupation numbers will be reassigned to an Aufbau configuration + **** ENERGY FILE WAS UPDATED (ho-h_cas_aDZ_scanSA.en.tmp) **** +Finished Guess after 0.3 sec +Maximum memory used throughout the entire GUESS-calculation: 3.6 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + ORCA-CASSCF +------------------------------------------------------------------------------- + +Setting up the integral package ... Building the CAS space ... done (35 configurations for Mult=3) +Building the CAS space ... done (45 configurations for Mult=1) + +SYSTEM-SPECIFIC SETTINGS: +Number of active electrons ... 6 +Number of active orbitals ... 5 +Total number of electrons ... 10 +Total number of orbitals ... 41 + +Determined orbital ranges: + Internal 0 - 1 ( 2 orbitals) + Active 2 - 6 ( 5 orbitals) + External 7 - 40 ( 34 orbitals) +Number of rotation parameters ... 248 + +CI-STEP: +CI strategy ... General CI +Number of multiplicity blocks ... 2 +BLOCK 0 WEIGHT= 0.5000 + Multiplicity ... 3 + #(Configurations) ... 35 + #(CSFs) ... 45 + #(Roots) ... 1 + ROOT=0 WEIGHT= 0.500000 + +BLOCK 1 WEIGHT= 0.5000 + Multiplicity ... 1 + #(Configurations) ... 45 + #(CSFs) ... 50 + #(Roots) ... 2 + ROOT=0 WEIGHT= 0.250000 + ROOT=1 WEIGHT= 0.250000 + + PrintLevel ... 1 + N(GuessMat) ... 2048 + MaxDim(CI) ... 10 + MaxIter(CI) ... 64 + Energy Tolerance CI ... 2.50e-09 + Residual Tolerance CI ... 2.50e-09 + Shift(CI) ... 1.00e-04 + +INTEGRAL-TRANSFORMATION-STEP: + Algorithm ... EXACT + +ORBITAL-IMPROVEMENT-STEP: + Algorithm ... SuperCI(PT) + Default Parametrization ... CAYLEY + Act-Act rotations ... depends on algorithm used + + Note: SuperCI(PT) will ignore FreezeIE, FreezeAct and FreezeGrad. In general Default settings are encouraged. + In conjunction with ShiftUp, ShiftDn or GradScaling the performance of SuperCI(PT) is less optimal. + + MaxRot ... 2.00e-01 + Max. no of vectors (DIIS) ... 15 + DThresh (cut-off) metric ... 1.00e-06 + Switch step at gradient ... 3.00e-02 + Switch step at iteration ... 50 + Switch step to ... SuperCI(PT) + +SCF-SETTINGS: + Incremental ... on + RIJCOSX approximation ... off + RI-JK approximation ... off + AO integral handling ... DIRECT + Integral Neglect Thresh ... 2.50e-11 + Primitive cutoff TCut ... 2.50e-12 + Energy convergence tolerance ... 2.50e-08 + Orbital gradient convergence ... 2.50e-04 + Max. number of iterations ... 75 + + +FINAL ORBITALS: + Active Orbitals ... natural + Internal Orbitals ... canonical + External Orbitals ... canonical + +------------------ +CAS-SCF ITERATIONS +------------------ + + +MACRO-ITERATION 1: + --- Inactive Energy E0 = -64.31803715 Eh +CI-ITERATION 0: + -75.918443166 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.927666242 0.000000000000 ( 0.00) + -75.916690302 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + + <<<<<<<<<<<<<<<<<>>>>>>>>>>>>>>>>> + +BLOCK 0 MULT= 3 NROOTS= 1 +ROOT 0: E= -75.9184431665 Eh + 0.97623 [ 34]: 22110 + 0.01093 [ 3]: 02112 + 0.01060 [ 29]: 21120 + +BLOCK 1 MULT= 1 NROOTS= 2 +ROOT 0: E= -75.9276662419 Eh + 0.77390 [ 38]: 21210 + 0.18490 [ 44]: 22200 + 0.02785 [ 31]: 20220 + 0.00867 [ 2]: 01212 +ROOT 1: E= -75.9166903020 Eh 0.299 eV 2408.9 cm**-1 + 0.97190 [ 43]: 22110 + 0.01507 [ 36]: 21120 + 0.01090 [ 5]: 02112 + + <<<<<<<<<<<<<<<<<>>>>>>>>>>>>>>>>> + + E(CAS)= -75.920310719 Eh DE= 0.000000e+00 + --- Energy gap subspaces: Ext-Act = -0.630 Act-Int = 0.368 + N(occ)= 1.97600 1.77994 1.24986 0.96980 0.02440 + ||g|| = 3.442795e-02 Max(G)= -1.392850e-02 Rot=27,2 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.004532033 Max(X)(3,1) = 0.002383142 + --- SFit(Active Orbitals) + +MACRO-ITERATION 2: + --- Inactive Energy E0 = -64.31729127 Eh +CI-ITERATION 0: + -75.918502771 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.927738697 0.000000000000 ( 0.00) + -75.916751990 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.920374057 Eh DE= -6.333796e-05 + --- Energy gap subspaces: Ext-Act = -0.630 Act-Int = 0.367 + N(occ)= 1.97601 1.78000 1.24986 0.96975 0.02438 + ||g|| = 6.299135e-03 Max(G)= -3.290590e-03 Rot=27,2 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.002545679 Max(X)(3,1) = 0.001515162 + --- SFit(Active Orbitals) + +MACRO-ITERATION 3: + --- Inactive Energy E0 = -64.31770521 Eh +CI-ITERATION 0: + -75.918506552 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.927750721 0.000000000000 ( 0.00) + -75.916754480 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.920379576 Eh DE= -5.519136e-06 + --- Energy gap subspaces: Ext-Act = -0.630 Act-Int = 0.368 + N(occ)= 1.97600 1.78004 1.24986 0.96972 0.02438 + ||g|| = 1.734778e-03 Max(G)= -7.374421e-04 Rot=27,2 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.001403403 Max(X)(3,1) = 0.000947016 + --- SFit(Active Orbitals) + +MACRO-ITERATION 4: + --- Inactive Energy E0 = -64.31777644 Eh +CI-ITERATION 0: + -75.918506694 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.927757074 0.000000000000 ( 0.00) + -75.916752975 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.920380859 Eh DE= -1.283011e-06 + --- Energy gap subspaces: Ext-Act = -0.630 Act-Int = 0.368 + N(occ)= 1.97598 1.78008 1.24986 0.96969 0.02439 + ||g|| = 6.237886e-04 Max(G)= 2.677418e-04 Rot=27,2 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.000507333 Max(X)(3,1) = 0.000365526 + --- SFit(Active Orbitals) + +MACRO-ITERATION 5: + --- Inactive Energy E0 = -64.31802726 Eh +CI-ITERATION 0: + -75.918507023 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.927757175 0.000000000000 ( 0.00) + -75.916752855 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.920381019 Eh DE= -1.596136e-07 + --- Energy gap subspaces: Ext-Act = -0.630 Act-Int = 0.368 + N(occ)= 1.97597 1.78009 1.24986 0.96968 0.02439 + ||g|| = 2.785700e-04 Max(G)= 1.108442e-04 Rot=27,2 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.000227988 Max(X)(3,1) = 0.000163934 + --- SFit(Active Orbitals) + +MACRO-ITERATION 6: + --- Inactive Energy E0 = -64.31812239 Eh +CI-ITERATION 0: + -75.918507160 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.927756948 0.000000000000 ( 0.00) + -75.916752966 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.920381058 Eh DE= -3.954179e-08 + --- Energy gap subspaces: Ext-Act = -0.629 Act-Int = 0.368 + N(occ)= 1.97597 1.78010 1.24986 0.96968 0.02440 + ||g|| = 8.123597e-05 Max(G)= 3.287953e-05 Rot=11,2 + ---- THE CAS-SCF GRADIENT HAS CONVERGED ---- + --- FINALIZING ORBITALS --- + ---- DOING ONE FINAL ITERATION FOR PRINTING ---- + --- Canonicalize Internal Space + --- Canonicalize External Space + +MACRO-ITERATION 7: + --- Inactive Energy E0 = -64.31812239 Eh + --- All densities will be recomputed +CI-ITERATION 0: + -75.918507160 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.927756948 0.000000000000 ( 0.00) + -75.916752966 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.920381058 Eh DE= -6.266987e-12 + --- Energy gap subspaces: Ext-Act = -0.630 Act-Int = 0.368 + N(occ)= 1.97602 1.78011 1.24986 0.96967 0.02433 + ||g|| = 8.123595e-05 Max(G)= -3.227375e-05 Rot=11,2 +-------------- +CASSCF RESULTS +-------------- + +Final CASSCF energy : -75.920381058 Eh -2065.8986 eV + + +--------------------------------------------- +CAS-SCF STATES FOR BLOCK 0 MULT= 3 NROOTS= 1 +--------------------------------------------- + +ROOT 0: E= -75.9185071600 Eh + 0.97618 [ 34]: 22110 + 0.01093 [ 3]: 02112 + 0.01074 [ 29]: 21120 + + +--------------------------------------------- +CAS-SCF STATES FOR BLOCK 1 MULT= 1 NROOTS= 2 +--------------------------------------------- + +ROOT 0: E= -75.9277569482 Eh + 0.77250 [ 38]: 21210 + 0.18615 [ 44]: 22200 + 0.02815 [ 31]: 20220 + 0.00866 [ 2]: 01212 +ROOT 1: E= -75.9167529656 Eh 0.299 eV 2415.1 cm**-1 + 0.97180 [ 43]: 22110 + 0.01526 [ 36]: 21120 + 0.01090 [ 5]: 02112 + + +----------------------------- +SA-CASSCF TRANSITION ENERGIES +------------------------------ + +LOWEST ROOT (ROOT 0 ,MULT 1) = -75.927756948 Eh -2066.099 eV + +STATE ROOT MULT DE/a.u. DE/eV DE/cm**-1 + 1: 0 3 0.009250 0.252 2030.1 + 2: 1 1 0.011004 0.299 2415.1 + + +-------------- +DENSITY MATRIX +-------------- + + 0 1 2 3 4 + 0 1.976025 -0.000000 -0.000000 0.000000 -0.000000 + 1 -0.000000 1.780114 0.000000 0.000000 -0.000000 + 2 -0.000000 0.000000 1.249857 0.000000 0.000000 + 3 0.000000 0.000000 0.000000 0.969673 0.000000 + 4 -0.000000 -0.000000 0.000000 0.000000 0.024331 +Trace of the electron density: 6.000000 +Extracting Spin-Density from 2-RDM (MULT=3) ... done +Extracting Spin-Density from 2-RDM (MULT=1) ... done + +------------------- +SPIN-DENSITY MATRIX +------------------- + + 0 1 2 3 4 + 0 0.000440 0.000046 0.000000 -0.000585 -0.017627 + 1 0.000046 0.005605 -0.000000 -0.051932 0.000931 + 2 0.000000 -0.000000 0.499023 -0.000000 0.000000 + 3 -0.000585 -0.051932 -0.000000 0.494380 0.000580 + 4 -0.017627 0.000931 0.000000 0.000580 0.000552 +Trace of the spin density: 1.000000 + +----------------- +ENERGY COMPONENTS +----------------- + +One electron energy : -117.029403933 Eh -3184.5320 eV +Two electron energy : 34.762201946 Eh 945.9276 eV +Nuclear repulsion energy : 6.346820928 Eh 172.7058 eV + ---------------- + -75.920381058 + +Kinetic energy : 75.865109003 Eh 2064.3946 eV +Potential energy : -151.785490062 Eh -4130.2932 eV +Virial ratio : -2.000728557 + ---------------- + -75.920381058 + +Core energy : -64.318122394 Eh -1750.1851 eV + + +---------------------------- +LOEWDIN REDUCED ACTIVE MOs +---------------------------- + + 0 1 2 3 4 5 + -20.63272 -1.16865 -0.80047 -0.47953 -0.32612 -0.16328 + 2.00000 2.00000 1.97602 1.78011 1.24986 0.96967 + -------- -------- -------- -------- -------- -------- + 0 O s 99.5 75.7 2.6 0.0 0.0 0.9 + 0 O pz 0.0 0.0 0.0 0.0 93.8 0.0 + 0 O px 0.0 8.9 61.1 3.5 0.0 0.3 + 0 O py 0.0 0.5 2.6 85.4 0.0 7.1 + 1 H s 0.1 4.6 29.7 0.0 0.0 1.0 + 1 H pz 0.0 0.0 0.0 0.0 6.1 0.0 + 1 H px 0.4 9.2 2.5 0.3 0.0 0.1 + 1 H py 0.0 0.4 0.1 6.2 0.0 0.2 + 2 H s 0.0 0.3 0.0 3.6 0.0 89.0 + + 6 7 8 9 10 11 + 0.68732 0.05766 0.08632 0.18910 0.19283 0.23985 + 0.02433 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 O s 7.0 0.4 0.6 2.2 0.0 4.0 + 0 O pz 0.0 0.0 0.0 0.0 89.5 0.0 + 0 O px 38.7 0.3 1.5 61.0 0.0 23.5 + 0 O py 1.5 2.8 0.2 25.7 0.0 57.2 + 1 H s 34.4 91.1 2.4 2.0 0.0 2.7 + 1 H px 10.0 1.4 0.1 0.5 0.0 0.6 + 2 H s 0.1 3.5 92.3 0.9 0.0 3.6 + 2 H pz 0.0 0.0 0.0 0.0 6.9 0.0 + + +------------------------------------------------------------- + Forming the transition density ... done in 0.0 sec +------------------------------------------------------------- +Memory for address arrays ... done +Make address arrays ... done +Memory for buffers ... done +Setting up spin-function prototypes ... (MAXOPEN=4) 2 4 6 done +Trivial cases - DOMO's ... done ( 0.0 MB) +Number of open shells ... 2 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Number of open shells ... 4 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Coupling container construction done +Memory for address arrays ... done +Make address arrays ... done +Memory for buffers ... done +Setting up spin-function prototypes ... (MAXOPEN=4) 0 2 4 6 done +Trivial cases - DOMO's ... done ( 0.0 MB) +Number of open shells ... 0 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Number of open shells ... 2 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Number of open shells ... 4 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Coupling container construction done + +-------------- +CASSCF TIMINGS +-------------- + +Total time ... 10.0 sec +Sum of individual times ... 4.3 sec ( 43.4%) + +Calculation of AO operators + F(Core) operator ... 0.0 sec ( 0.3%) + G(Act) operator ... 0.1 sec ( 0.8%) +Calculation of MO transformed quantities + J(MO) operators ... 1.7 sec ( 17.4%) + AO->MO one electron integrals ... 0.0 sec ( 0.0%) +Configuration interaction steps + CI-setup phase ... 0.2 sec ( 2.2%) + CI-solution phase ... 2.2 sec ( 21.9%) + Generation of densities ... 0.0 sec ( 0.1%) +Orbital improvement steps + Orbital gradient ... 0.0 sec ( 0.0%) + O(1) converger ... 0.1 sec ( 0.6%) +CPCM steps + Total CPCM time ... 0.0 sec ( 0.1%) +Properties ... 0.0 sec ( 0.1%) + SOC integral calculation ... 0.0 sec ( 0.0%) + SSC RMEs (incl. integrals) ... 0.0 sec ( 0.0%) + SOC RMEs ... 0.0 sec ( 0.0%) + +Maximum memory used throughout the entire CASSCF-calculation: 30.8 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +------------------------------------------------------------------------------ + ORCA PROPERTY INTEGRAL CALCULATIONS +------------------------------------------------------------------------------ + +GBWName ... ho-h_cas_aDZ_scanSA.gbw +Number of atoms ... 3 +Number of basis functions ... 47 +Max core memory ... 2000 MB + +Dipole integrals ... YES +Quadrupole integrals ... NO +Linear momentum integrals ... NO +Angular momentum integrals ... YES +Higher moments length integrals ... NO +Higher moments velocity integrals ... NO +Kinetic energy integrals ... NO +GIAO right hand sides ... NO +GIAO dipole derivative integrals ... NO +SOC integrals ... NO +EPR diamagnetic integrals (GIAO) ... NO +EPR gauge integrals ... NO +Field gradient integrals ... NO ( 0 nuclei) +Spin-dipole/Fermi contact integrals ... NO ( 0 nuclei) +Contact density integrals ... NO ( 0 nuclei) +Nucleus-orbit integrals ... NO ( 0 nuclei) +Geometric perturbations ... NO ( 3 nuclei) + +Choice of electric origin ... Center of mass +Position of electric origin ... ( -0.1218, -2.2518, -0.0080) +Choice of magnetic origin ... GIAO +Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) + +Calculating integrals ... Electric Dipole (Length) done ( 0.0 sec) +Calculating integrals ... Angular Momentum (ElOri) done ( 0.0 sec) + +Property integrals calculated in 0.0 sec + +Maximum memory used throughout the entire PROPINT-calculation: 3.7 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + ORCA-CASSCF +------------------------------------------------------------------------------- + +Setting up the integral package ... done + + +========================================== +CASSCF UV, CD spectra and dipole moments +========================================== + +---------------------------------------------------------------------------------------------------- + ABSORPTION SPECTRUM VIA TRANSITION ELECTRIC DIPOLE MOMENTS +---------------------------------------------------------------------------------------------------- + Transition Energy Energy Wavelength fosc(D2) D2 DX DY DZ + (eV) (cm-1) (nm) (au**2) (au) (au) (au) +---------------------------------------------------------------------------------------------------- + 0-1A -> 1-1A 0.299434 2415.1 4140.6 0.000000483 0.00007 0.00000 -0.00000 -0.00811 + +------------------------------------------------------------------------------------------ + CD SPECTRUM VIA TRANSITION ELECTRIC DIPOLE MOMENTS +------------------------------------------------------------------------------------------ + Transition Energy Energy Wavelength R MX MY MZ + (eV) (cm-1) (nm) (1e40*cgs) (au) (au) (au) +------------------------------------------------------------------------------------------ + 0-1A -> 1-1A 0.299434 2415.1 4140.6 -0.00000 0.47471 0.09824 0.00000 +Calculating Transition_Moments ... + +-------------- +CASSCF TIMINGS +-------------- + +Total time ... 0.2 sec +Sum of individual times ... 0.1 sec ( 59.0%) + +Calculation of AO operators +Calculation of MO transformed quantities +Configuration interaction steps + CI-setup phase ... 0.1 sec ( 59.0%) +Orbital improvement steps + +Maximum memory used throughout the entire CASSCF-calculation: 30.3 MB + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -75.920381058478 +------------------------- -------------------- + + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) +Two-electron gradient (SHARK) ... done ( 0.0 sec) + +WARNING: THERE ARE 3 CONSTRAINED CARTESIAN COORDINATES + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 O : 0.001456407 0.001836072 0.000000000 + 2 H : -0.001739386 -0.000385474 -0.000000000 + 3 H : 0.000282979 -0.001450598 -0.000000000 + +Difference to translation invariance: + : 0.0000000000 0.0000000000 0.0000000000 + +Difference to rotation invariance: + : -0.0000000000 0.0000000000 0.0000011558 + +Norm of the Cartesian gradient ... 0.0032940320 +RMS gradient ... 0.0010980107 +MAX gradient ... 0.0018360721 + +------- +TIMINGS +------- + +Total SCF gradient time .... 0.024 sec + +Densities .... 0.001 sec ( 4.5%) +One electron gradient .... 0.004 sec ( 16.4%) +Two electron gradient .... 0.018 sec ( 72.8%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 11.5 MB +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (2022 redundants) done +Validating the new internal coordinates .... (2022 redundants) done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 3 +Number of internal coordinates .... 6 +Current Energy .... -75.920381058 Eh +Current gradient norm .... 0.003294032 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.200 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.999675969 +Lowest eigenvalues of augmented Hessian: + -0.000005791 0.001684703 0.621048211 27.846251908 364.080864212 +Length of the computed step .... 0.025463247 +The final length of the internal step .... 0.025463247 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0103953271 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0055552466 RMS(Int)= 0.0103937111 +Imposing constraints: + Iter 0: RMS(Cart)= 0.0000018379 RMS(Int)= 0.0000028401 +CONVERGED +done +Storing new coordinates .... done +The predicted energy change is .... -0.000002898 +Previously predicted energy change .... -0.000007005 +Actually observed energy change .... -0.000009521 +Ratio of predicted to observed change .... 1.359295413 +New trust radius .... 0.200000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0000095213 0.0000050000 NO + RMS gradient 0.0007018807 0.0001000000 NO + MAX gradient 0.0016479734 0.0003000000 NO + RMS step 0.0103953271 0.0020000000 NO + MAX step 0.0197244323 0.0040000000 NO + ........................................................ + Max(Bonds) 0.0104 Max(Angles) 0.70 + Max(Dihed) 0.00 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(H 1,O 0) 0.9766 -0.001584 0.0015 0.9781 + 2. B(H 2,O 0) 2.3467 -0.001015 -0.0000 2.3467 C + 3. B(H 2,H 1) 2.5470 -0.000503 -0.0104 2.5365 + 4. A(H 1,O 0,H 2) 90.33 0.000618 -0.70 89.63 + 5. A(O 0,H 1,H 2) 67.12 -0.000303 0.57 67.69 + 6. A(O 0,H 2,H 1) 22.55 -0.000314 0.13 22.67 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s (10.289 %) +Internal coordinates : 0.000 s ( 0.526 %) +B/P matrices and projection : 0.000 s ( 3.320 %) +Hessian update/contruction : 0.001 s (47.798 %) +Making the step : 0.000 s ( 1.216 %) +Converting the step to Cartesian: 0.000 s ( 1.085 %) +Storing new data : 0.000 s (15.779 %) +Checking convergence : 0.000 s ( 0.296 %) +Final printing : 0.001 s (19.625 %) +Total time : 0.003 s + +Time for energy+gradient : 18.454 s +Time for complete geometry iter : 19.770 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 7 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + O -0.092934 -1.334564 -0.004254 + H 0.864112 -1.133028 -0.004254 + H -0.561746 0.964797 -0.004254 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 O 8.0000 0 15.999 -0.175620 -2.521961 -0.008039 + 1 H 1.0000 0 1.008 1.632935 -2.141112 -0.008039 + 2 H 1.0000 0 1.008 -1.061546 1.823201 -0.008039 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + H 1 0 0 0.978036229456 0.00000000 0.00000000 + H 1 2 0 2.346666696975 89.63227218 0.00000000 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + H 1 0 0 1.848220622724 0.00000000 0.00000000 + H 1 2 0 4.434557384875 89.63227218 0.00000000 + + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021, v3 2022-2024 +------------------------------------------------------------------------------ + + +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 3 +Number of basis functions ... 47 +Number of shells ... 25 +Maximum angular momentum ... 2 +Integral batch strategy ... SHARK/LIBINT Hybrid +RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) +Printlevel ... 1 +Contraction scheme used ... PARTIAL GENERAL contraction +Prescreening option ... SCHWARTZ + Thresh ... 2.500e-11 + Tcut ... 2.500e-12 + Tpresel ... 2.500e-12 +Coulomb Range Separation ... NOT USED +Exchange Range Separation ... NOT USED +Multipole approximations ... NOT USED +Finite Nucleus Model ... NOT USED +CABS basis ... NOT available +Auxiliary Coulomb fitting basis ... NOT available +Auxiliary J/K fitting basis ... NOT available +Auxiliary Correlation fitting basis ... NOT available +Auxiliary 'external' fitting basis ... NOT available + +Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 25 +Save PGC pre-screening integrals ... done ( 0.0 sec) Dimension = 25 +Calculate PGC overlap integrals ... done ( 0.0 sec) Dimension = 19 +Calculating pre-screening integrals (ORCA) ... done ( 0.1 sec) Dimension = 19 +Check shell pair data ... done ( 0.0 sec) +Shell pair information +Shell pair cut-off parameter TPreSel ... 2.5e-12 +Total number of shell pairs ... 325 +Shell pairs after pre-screening ... 325 +Total number of primitive shell pairs ... 505 +Primitive shell pairs kept ... 481 + la=0 lb=0: 136 shell pairs + la=1 lb=0: 112 shell pairs + la=1 lb=1: 28 shell pairs + la=2 lb=0: 32 shell pairs + la=2 lb=1: 14 shell pairs + la=2 lb=2: 3 shell pairs + +Calculating one electron integrals ... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 6.341123986872 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 3.198e-03 +Time for diagonalization ... 0.000 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.001 sec +Total time needed ... 0.005 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit +Diffuse basis detected: some atoms will have their outermost + angular grid increased by 1. + +Total number of grid points ... 13606 +Total number of batches ... 214 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4535 + +--------------------- +SHARK GRID GENERATION +--------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit +Diffuse basis detected: some atoms will have their outermost + angular grid increased by 1. +Steep s-basis detected: some atoms will have their radial + grid points doubled. + +Total number of grid points ... 20167 +Total number of batches ... 317 +Average number of points per batch ... 63 +Average number of grid points per atom ... 6722 +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 0.3 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 11.4 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +Occupation numbers will be reassigned to an Aufbau configuration + **** ENERGY FILE WAS UPDATED (ho-h_cas_aDZ_scanSA.en.tmp) **** +Finished Guess after 0.3 sec +Maximum memory used throughout the entire GUESS-calculation: 3.6 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + ORCA-CASSCF +------------------------------------------------------------------------------- + +Setting up the integral package ... Building the CAS space ... done (35 configurations for Mult=3) +Building the CAS space ... done (45 configurations for Mult=1) + +SYSTEM-SPECIFIC SETTINGS: +Number of active electrons ... 6 +Number of active orbitals ... 5 +Total number of electrons ... 10 +Total number of orbitals ... 41 + +Determined orbital ranges: + Internal 0 - 1 ( 2 orbitals) + Active 2 - 6 ( 5 orbitals) + External 7 - 40 ( 34 orbitals) +Number of rotation parameters ... 248 + +CI-STEP: +CI strategy ... General CI +Number of multiplicity blocks ... 2 +BLOCK 0 WEIGHT= 0.5000 + Multiplicity ... 3 + #(Configurations) ... 35 + #(CSFs) ... 45 + #(Roots) ... 1 + ROOT=0 WEIGHT= 0.500000 + +BLOCK 1 WEIGHT= 0.5000 + Multiplicity ... 1 + #(Configurations) ... 45 + #(CSFs) ... 50 + #(Roots) ... 2 + ROOT=0 WEIGHT= 0.250000 + ROOT=1 WEIGHT= 0.250000 + + PrintLevel ... 1 + N(GuessMat) ... 2048 + MaxDim(CI) ... 10 + MaxIter(CI) ... 64 + Energy Tolerance CI ... 2.50e-09 + Residual Tolerance CI ... 2.50e-09 + Shift(CI) ... 1.00e-04 + +INTEGRAL-TRANSFORMATION-STEP: + Algorithm ... EXACT + +ORBITAL-IMPROVEMENT-STEP: + Algorithm ... SuperCI(PT) + Default Parametrization ... CAYLEY + Act-Act rotations ... depends on algorithm used + + Note: SuperCI(PT) will ignore FreezeIE, FreezeAct and FreezeGrad. In general Default settings are encouraged. + In conjunction with ShiftUp, ShiftDn or GradScaling the performance of SuperCI(PT) is less optimal. + + MaxRot ... 2.00e-01 + Max. no of vectors (DIIS) ... 15 + DThresh (cut-off) metric ... 1.00e-06 + Switch step at gradient ... 3.00e-02 + Switch step at iteration ... 50 + Switch step to ... SuperCI(PT) + +SCF-SETTINGS: + Incremental ... on + RIJCOSX approximation ... off + RI-JK approximation ... off + AO integral handling ... DIRECT + Integral Neglect Thresh ... 2.50e-11 + Primitive cutoff TCut ... 2.50e-12 + Energy convergence tolerance ... 2.50e-08 + Orbital gradient convergence ... 2.50e-04 + Max. number of iterations ... 75 + + +FINAL ORBITALS: + Active Orbitals ... natural + Internal Orbitals ... canonical + External Orbitals ... canonical + +------------------ +CAS-SCF ITERATIONS +------------------ + + +MACRO-ITERATION 1: + --- Inactive Energy E0 = -64.32096999 Eh +CI-ITERATION 0: + -75.918491242 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.927755103 0.000000000000 ( 0.00) + -75.916732928 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + + <<<<<<<<<<<<<<<<<>>>>>>>>>>>>>>>>> + +BLOCK 0 MULT= 3 NROOTS= 1 +ROOT 0: E= -75.9184912425 Eh + 0.97613 [ 34]: 22110 + 0.01100 [ 3]: 02112 + 0.01069 [ 29]: 21120 + +BLOCK 1 MULT= 1 NROOTS= 2 +ROOT 0: E= -75.9277551027 Eh + 0.77252 [ 38]: 21210 + 0.18609 [ 44]: 22200 + 0.02809 [ 31]: 20220 + 0.00871 [ 2]: 01212 +ROOT 1: E= -75.9167329282 Eh 0.300 eV 2419.1 cm**-1 + 0.97175 [ 43]: 22110 + 0.01521 [ 36]: 21120 + 0.01097 [ 5]: 02112 + + <<<<<<<<<<<<<<<<<>>>>>>>>>>>>>>>>> + + E(CAS)= -75.920367629 Eh DE= 0.000000e+00 + --- Energy gap subspaces: Ext-Act = -0.628 Act-Int = 0.369 + N(occ)= 1.97588 1.78014 1.24986 0.96964 0.02449 + ||g|| = 2.623125e-02 Max(G)= -2.220097e-02 Rot=6,0 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.002202587 Max(X)(2,1) = -0.000994071 + --- SFit(Active Orbitals) + +MACRO-ITERATION 2: + --- Inactive Energy E0 = -64.31987060 Eh +CI-ITERATION 0: + -75.918503634 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.927777720 0.000000000000 ( 0.00) + -75.916746767 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.920382939 Eh DE= -1.530963e-05 + --- Energy gap subspaces: Ext-Act = -0.627 Act-Int = 0.368 + N(occ)= 1.97590 1.78016 1.24986 0.96962 0.02447 + ||g|| = 3.160085e-03 Max(G)= 1.197014e-03 Rot=27,2 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.001114945 Max(X)(3,1) = 0.000563680 + --- SFit(Active Orbitals) + +MACRO-ITERATION 3: + --- Inactive Energy E0 = -64.32064693 Eh +CI-ITERATION 0: + -75.918504751 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.927778665 0.000000000000 ( 0.00) + -75.916747475 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.920383911 Eh DE= -9.719425e-07 + --- Energy gap subspaces: Ext-Act = -0.627 Act-Int = 0.369 + N(occ)= 1.97589 1.78017 1.24986 0.96962 0.02447 + ||g|| = 1.411638e-03 Max(G)= -7.511723e-04 Rot=6,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.000663460 Max(X)(3,1) = 0.000400369 + --- SFit(Active Orbitals) + +MACRO-ITERATION 4: + --- Inactive Energy E0 = -64.32115922 Eh +CI-ITERATION 0: + -75.918504877 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.927780200 0.000000000000 ( 0.00) + -75.916747252 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.920384301 Eh DE= -3.908288e-07 + --- Energy gap subspaces: Ext-Act = -0.627 Act-Int = 0.369 + N(occ)= 1.97588 1.78018 1.24986 0.96961 0.02448 + ||g|| = 3.803354e-04 Max(G)= -1.909874e-04 Rot=6,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.000375451 Max(X)(2,1) = 0.000218357 + --- SFit(Active Orbitals) + +MACRO-ITERATION 5: + --- Inactive Energy E0 = -64.32172940 Eh +CI-ITERATION 0: + -75.918504912 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.927780634 0.000000000000 ( 0.00) + -75.916747059 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.920384379 Eh DE= -7.795974e-08 + --- Energy gap subspaces: Ext-Act = -0.627 Act-Int = 0.370 + N(occ)= 1.97587 1.78018 1.24986 0.96960 0.02449 + ||g|| = 1.401175e-04 Max(G)= -5.762190e-05 Rot=6,0 + ---- THE CAS-SCF GRADIENT HAS CONVERGED ---- + --- FINALIZING ORBITALS --- + ---- DOING ONE FINAL ITERATION FOR PRINTING ---- + --- Canonicalize Internal Space + --- Canonicalize External Space + +MACRO-ITERATION 6: + --- Inactive Energy E0 = -64.32172940 Eh + --- All densities will be recomputed +CI-ITERATION 0: + -75.918504912 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.927780634 0.000000000000 ( 0.00) + -75.916747059 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.920384379 Eh DE= -2.337686e-11 + --- Energy gap subspaces: Ext-Act = -0.627 Act-Int = 0.370 + N(occ)= 1.97588 1.78019 1.24986 0.96960 0.02448 + ||g|| = 1.401175e-04 Max(G)= 5.761344e-05 Rot=6,0 +-------------- +CASSCF RESULTS +-------------- + +Final CASSCF energy : -75.920384379 Eh -2065.8987 eV + + +--------------------------------------------- +CAS-SCF STATES FOR BLOCK 0 MULT= 3 NROOTS= 1 +--------------------------------------------- + +ROOT 0: E= -75.9185049124 Eh + 0.97608 [ 34]: 22110 + 0.01100 [ 3]: 02112 + 0.01075 [ 29]: 21120 + + +--------------------------------------------- +CAS-SCF STATES FOR BLOCK 1 MULT= 1 NROOTS= 2 +--------------------------------------------- + +ROOT 0: E= -75.9277806336 Eh + 0.77194 [ 38]: 21210 + 0.18657 [ 44]: 22200 + 0.02821 [ 31]: 20220 + 0.00871 [ 2]: 01212 +ROOT 1: E= -75.9167470590 Eh 0.300 eV 2421.6 cm**-1 + 0.97169 [ 43]: 22110 + 0.01529 [ 36]: 21120 + 0.01097 [ 5]: 02112 + + +----------------------------- +SA-CASSCF TRANSITION ENERGIES +------------------------------ + +LOWEST ROOT (ROOT 0 ,MULT 1) = -75.927780634 Eh -2066.100 eV + +STATE ROOT MULT DE/a.u. DE/eV DE/cm**-1 + 1: 0 3 0.009276 0.252 2035.8 + 2: 1 1 0.011034 0.300 2421.6 + + +-------------- +DENSITY MATRIX +-------------- + + 0 1 2 3 4 + 0 1.975879 -0.000000 -0.000000 0.000000 0.000000 + 1 -0.000000 1.780186 0.000000 -0.000000 -0.000000 + 2 -0.000000 0.000000 1.249856 -0.000000 0.000000 + 3 0.000000 -0.000000 -0.000000 0.969601 -0.000000 + 4 0.000000 -0.000000 0.000000 -0.000000 0.024478 +Trace of the electron density: 6.000000 +Extracting Spin-Density from 2-RDM (MULT=3) ... done +Extracting Spin-Density from 2-RDM (MULT=1) ... done + +------------------- +SPIN-DENSITY MATRIX +------------------- + + 0 1 2 3 4 + 0 0.000443 0.000046 0.000000 0.000591 0.017698 + 1 0.000046 0.005615 -0.000000 0.051967 -0.000965 + 2 0.000000 -0.000000 0.499017 0.000000 -0.000000 + 3 0.000591 0.051967 0.000000 0.494370 0.000598 + 4 0.017698 -0.000965 -0.000000 0.000598 0.000557 +Trace of the spin density: 1.000000 + +----------------- +ENERGY COMPONENTS +----------------- + +One electron energy : -117.019225310 Eh -3184.2550 eV +Two electron energy : 34.757716944 Eh 945.8056 eV +Nuclear repulsion energy : 6.341123987 Eh 172.5508 eV + ---------------- + -75.920384379 + +Kinetic energy : 75.862602076 Eh 2064.3264 eV +Potential energy : -151.782986455 Eh -4130.2250 eV +Virial ratio : -2.000761670 + ---------------- + -75.920384379 + +Core energy : -64.321729395 Eh -1750.2832 eV + + +---------------------------- +LOEWDIN REDUCED ACTIVE MOs +---------------------------- + + 0 1 2 3 4 5 + -20.63284 -1.16890 -0.79931 -0.47949 -0.32606 -0.16352 + 2.00000 2.00000 1.97588 1.78019 1.24986 0.96960 + -------- -------- -------- -------- -------- -------- + 0 O s 99.5 75.7 2.6 0.0 0.0 0.9 + 0 O pz 0.0 0.0 0.0 0.0 93.8 0.0 + 0 O px 0.0 8.8 60.8 3.9 0.0 0.3 + 0 O py 0.0 0.5 2.8 85.1 0.0 7.1 + 1 H s 0.1 4.5 29.6 0.0 0.0 1.1 + 1 H pz 0.0 0.0 0.0 0.0 6.1 0.0 + 1 H px 0.4 9.1 2.5 0.3 0.0 0.1 + 1 H py 0.0 0.5 0.1 6.2 0.0 0.2 + 2 H s 0.0 0.3 0.0 3.6 0.0 88.9 + + 6 7 8 9 10 11 + 0.68471 0.05774 0.08625 0.18915 0.19286 0.23994 + 0.02448 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 O s 7.0 0.4 0.6 2.3 0.0 4.0 + 0 O pz 0.0 0.0 0.0 0.0 89.5 0.0 + 0 O px 38.6 0.3 1.5 61.0 0.0 23.6 + 0 O py 1.6 2.8 0.2 25.7 0.0 57.2 + 1 H s 34.4 91.0 2.4 2.0 0.0 2.7 + 1 H px 9.9 1.4 0.1 0.5 0.0 0.6 + 2 H s 0.1 3.5 92.3 0.9 0.0 3.6 + 2 H pz 0.0 0.0 0.0 0.0 6.9 0.0 + + +------------------------------------------------------------- + Forming the transition density ... done in 0.0 sec +------------------------------------------------------------- +Memory for address arrays ... done +Make address arrays ... done +Memory for buffers ... done +Setting up spin-function prototypes ... (MAXOPEN=4) 2 4 6 done +Trivial cases - DOMO's ... done ( 0.0 MB) +Number of open shells ... 2 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Number of open shells ... 4 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Coupling container construction done +Memory for address arrays ... done +Make address arrays ... done +Memory for buffers ... done +Setting up spin-function prototypes ... (MAXOPEN=4) 0 2 4 6 done +Trivial cases - DOMO's ... done ( 0.0 MB) +Number of open shells ... 0 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Number of open shells ... 2 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Number of open shells ... 4 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Coupling container construction done + +-------------- +CASSCF TIMINGS +-------------- + +Total time ... 4.5 sec +Sum of individual times ... 4.0 sec ( 88.9%) + +Calculation of AO operators + F(Core) operator ... 0.1 sec ( 1.3%) + G(Act) operator ... 0.1 sec ( 1.6%) +Calculation of MO transformed quantities + J(MO) operators ... 1.7 sec ( 38.1%) + AO->MO one electron integrals ... 0.0 sec ( 0.0%) +Configuration interaction steps + CI-setup phase ... 0.2 sec ( 4.2%) + CI-solution phase ... 1.9 sec ( 42.6%) + Generation of densities ... 0.0 sec ( 0.2%) +Orbital improvement steps + Orbital gradient ... 0.0 sec ( 0.1%) + O(1) converger ... 0.0 sec ( 0.7%) +CPCM steps + Total CPCM time ... 0.0 sec ( 0.1%) +Properties ... 0.0 sec ( 0.1%) + SOC integral calculation ... 0.0 sec ( 0.0%) + SSC RMEs (incl. integrals) ... 0.0 sec ( 0.0%) + SOC RMEs ... 0.0 sec ( 0.0%) + +Maximum memory used throughout the entire CASSCF-calculation: 30.8 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +------------------------------------------------------------------------------ + ORCA PROPERTY INTEGRAL CALCULATIONS +------------------------------------------------------------------------------ + +GBWName ... ho-h_cas_aDZ_scanSA.gbw +Number of atoms ... 3 +Number of basis functions ... 47 +Max core memory ... 2000 MB + +Dipole integrals ... YES +Quadrupole integrals ... NO +Linear momentum integrals ... NO +Angular momentum integrals ... YES +Higher moments length integrals ... NO +Higher moments velocity integrals ... NO +Kinetic energy integrals ... NO +GIAO right hand sides ... NO +GIAO dipole derivative integrals ... NO +SOC integrals ... NO +EPR diamagnetic integrals (GIAO) ... NO +EPR gauge integrals ... NO +Field gradient integrals ... NO ( 0 nuclei) +Spin-dipole/Fermi contact integrals ... NO ( 0 nuclei) +Contact density integrals ... NO ( 0 nuclei) +Nucleus-orbit integrals ... NO ( 0 nuclei) +Geometric perturbations ... NO ( 3 nuclei) + +Choice of electric origin ... Center of mass +Position of electric origin ... ( -0.1240, -2.2575, -0.0080) +Choice of magnetic origin ... GIAO +Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) + +Calculating integrals ... Electric Dipole (Length) done ( 0.0 sec) +Calculating integrals ... Angular Momentum (ElOri) done ( 0.0 sec) + +Property integrals calculated in 0.0 sec + +Maximum memory used throughout the entire PROPINT-calculation: 3.7 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + ORCA-CASSCF +------------------------------------------------------------------------------- + +Setting up the integral package ... done + + +========================================== +CASSCF UV, CD spectra and dipole moments +========================================== + +---------------------------------------------------------------------------------------------------- + ABSORPTION SPECTRUM VIA TRANSITION ELECTRIC DIPOLE MOMENTS +---------------------------------------------------------------------------------------------------- + Transition Energy Energy Wavelength fosc(D2) D2 DX DY DZ + (eV) (cm-1) (nm) (au**2) (au) (au) (au) +---------------------------------------------------------------------------------------------------- + 0-1A -> 1-1A 0.300239 2421.6 4129.5 0.000000514 0.00007 0.00000 -0.00000 -0.00836 + +------------------------------------------------------------------------------------------ + CD SPECTRUM VIA TRANSITION ELECTRIC DIPOLE MOMENTS +------------------------------------------------------------------------------------------ + Transition Energy Energy Wavelength R MX MY MZ + (eV) (cm-1) (nm) (1e40*cgs) (au) (au) (au) +------------------------------------------------------------------------------------------ + 0-1A -> 1-1A 0.300239 2421.6 4129.5 -0.00000 0.47376 0.10265 -0.00000 +Calculating Transition_Moments ... + +-------------- +CASSCF TIMINGS +-------------- + +Total time ... 0.2 sec +Sum of individual times ... 0.1 sec ( 61.0%) + +Calculation of AO operators +Calculation of MO transformed quantities +Configuration interaction steps + CI-setup phase ... 0.1 sec ( 61.0%) +Orbital improvement steps + +Maximum memory used throughout the entire CASSCF-calculation: 30.5 MB + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -75.920384379361 +------------------------- -------------------- + + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) +Two-electron gradient (SHARK) ... done ( 0.0 sec) + +WARNING: THERE ARE 3 CONSTRAINED CARTESIAN COORDINATES + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 O : 0.000109685 0.001509337 0.000000000 + 2 H : -0.000411169 -0.000061960 0.000000000 + 3 H : 0.000301484 -0.001447377 -0.000000000 + +Difference to translation invariance: + : 0.0000000000 0.0000000000 0.0000000000 + +Difference to rotation invariance: + : -0.0000000000 -0.0000000000 0.0000168067 + +Norm of the Cartesian gradient ... 0.0021561125 +RMS gradient ... 0.0007187042 +MAX gradient ... 0.0015093368 + +------- +TIMINGS +------- + +Total SCF gradient time .... 0.033 sec + +Densities .... 0.001 sec ( 3.0%) +One electron gradient .... 0.005 sec ( 14.0%) +Two electron gradient .... 0.018 sec ( 53.2%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 11.5 MB +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (2022 redundants) done +Validating the new internal coordinates .... (2022 redundants) done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 3 +Number of internal coordinates .... 6 +Current Energy .... -75.920384379 Eh +Current gradient norm .... 0.002156113 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.200 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.999956616 +Lowest eigenvalues of augmented Hessian: + -0.000000512 0.002041387 0.457100270 26.590536947 231.985903127 +Length of the computed step .... 0.009315191 +The final length of the internal step .... 0.009315191 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0038029106 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0019832233 RMS(Int)= 0.0038024090 +Imposing constraints: + Iter 0: RMS(Cart)= 0.0000047447 RMS(Int)= 0.0000073100 +CONVERGED +done +Storing new coordinates .... done +The predicted energy change is .... -0.000000256 +Previously predicted energy change .... -0.000002898 +Actually observed energy change .... -0.000003321 +Ratio of predicted to observed change .... 1.146091853 +New trust radius .... 0.300000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0000033209 0.0000050000 YES + RMS gradient 0.0001606392 0.0001000000 NO + MAX gradient 0.0003770223 0.0003000000 NO + RMS step 0.0038029106 0.0020000000 NO + MAX step 0.0073622989 0.0040000000 NO + ........................................................ + Max(Bonds) 0.0039 Max(Angles) 0.24 + Max(Dihed) 0.00 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(H 1,O 0) 0.9780 -0.000315 0.0004 0.9785 + 2. B(H 2,O 0) 2.3467 -0.001054 -0.0000 2.3467 C + 3. B(H 2,H 1) 2.5365 -0.000431 0.0039 2.5404 + 4. A(H 1,O 0,H 2) 89.63 0.000387 0.24 89.87 + 5. A(O 0,H 1,H 2) 67.69 -0.000354 -0.21 67.48 + 6. A(O 0,H 2,H 1) 22.68 -0.000033 -0.03 22.65 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 8.762 %) +Internal coordinates : 0.000 s ( 0.414 %) +B/P matrices and projection : 0.000 s ( 3.277 %) +Hessian update/contruction : 0.001 s (47.810 %) +Making the step : 0.000 s ( 1.311 %) +Converting the step to Cartesian: 0.000 s ( 0.966 %) +Storing new data : 0.000 s (16.212 %) +Checking convergence : 0.000 s ( 0.448 %) +Final printing : 0.001 s (20.662 %) +Total time : 0.003 s + +Time for energy+gradient : 13.032 s +Time for complete geometry iter : 14.349 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 8 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + O -0.092905 -1.333354 -0.004254 + H 0.865285 -1.135197 -0.004254 + H -0.562947 0.965756 -0.004254 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 O 8.0000 0 15.999 -0.175566 -2.519674 -0.008039 + 1 H 1.0000 0 1.008 1.635151 -2.145212 -0.008039 + 2 H 1.0000 0 1.008 -1.063816 1.825014 -0.008039 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + H 1 0 0 0.978465194877 0.00000000 0.00000000 + H 1 2 0 2.346666648044 89.87037965 0.00000000 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + H 1 0 0 1.849031249891 0.00000000 0.00000000 + H 1 2 0 4.434557292410 89.87037965 0.00000000 + + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021, v3 2022-2024 +------------------------------------------------------------------------------ + + +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 3 +Number of basis functions ... 47 +Number of shells ... 25 +Maximum angular momentum ... 2 +Integral batch strategy ... SHARK/LIBINT Hybrid +RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) +Printlevel ... 1 +Contraction scheme used ... PARTIAL GENERAL contraction +Prescreening option ... SCHWARTZ + Thresh ... 2.500e-11 + Tcut ... 2.500e-12 + Tpresel ... 2.500e-12 +Coulomb Range Separation ... NOT USED +Exchange Range Separation ... NOT USED +Multipole approximations ... NOT USED +Finite Nucleus Model ... NOT USED +CABS basis ... NOT available +Auxiliary Coulomb fitting basis ... NOT available +Auxiliary J/K fitting basis ... NOT available +Auxiliary Correlation fitting basis ... NOT available +Auxiliary 'external' fitting basis ... NOT available + +Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 25 +Save PGC pre-screening integrals ... done ( 0.0 sec) Dimension = 25 +Calculate PGC overlap integrals ... done ( 0.0 sec) Dimension = 19 +Calculating pre-screening integrals (ORCA) ... done ( 0.1 sec) Dimension = 19 +Check shell pair data ... done ( 0.0 sec) +Shell pair information +Shell pair cut-off parameter TPreSel ... 2.5e-12 +Total number of shell pairs ... 325 +Shell pairs after pre-screening ... 325 +Total number of primitive shell pairs ... 505 +Primitive shell pairs kept ... 481 + la=0 lb=0: 136 shell pairs + la=1 lb=0: 112 shell pairs + la=1 lb=1: 28 shell pairs + la=2 lb=0: 32 shell pairs + la=2 lb=1: 14 shell pairs + la=2 lb=2: 3 shell pairs + +Calculating one electron integrals ... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 6.338904335543 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 3.200e-03 +Time for diagonalization ... 0.001 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.001 sec +Total time needed ... 0.005 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit +Diffuse basis detected: some atoms will have their outermost + angular grid increased by 1. + +Total number of grid points ... 13607 +Total number of batches ... 214 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4536 + +--------------------- +SHARK GRID GENERATION +--------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit +Diffuse basis detected: some atoms will have their outermost + angular grid increased by 1. +Steep s-basis detected: some atoms will have their radial + grid points doubled. + +Total number of grid points ... 20167 +Total number of batches ... 317 +Average number of points per batch ... 63 +Average number of grid points per atom ... 6722 +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 0.3 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 11.4 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +Occupation numbers will be reassigned to an Aufbau configuration + **** ENERGY FILE WAS UPDATED (ho-h_cas_aDZ_scanSA.en.tmp) **** +Finished Guess after 0.3 sec +Maximum memory used throughout the entire GUESS-calculation: 3.6 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + ORCA-CASSCF +------------------------------------------------------------------------------- + +Setting up the integral package ... Building the CAS space ... done (35 configurations for Mult=3) +Building the CAS space ... done (45 configurations for Mult=1) + +SYSTEM-SPECIFIC SETTINGS: +Number of active electrons ... 6 +Number of active orbitals ... 5 +Total number of electrons ... 10 +Total number of orbitals ... 41 + +Determined orbital ranges: + Internal 0 - 1 ( 2 orbitals) + Active 2 - 6 ( 5 orbitals) + External 7 - 40 ( 34 orbitals) +Number of rotation parameters ... 248 + +CI-STEP: +CI strategy ... General CI +Number of multiplicity blocks ... 2 +BLOCK 0 WEIGHT= 0.5000 + Multiplicity ... 3 + #(Configurations) ... 35 + #(CSFs) ... 45 + #(Roots) ... 1 + ROOT=0 WEIGHT= 0.500000 + +BLOCK 1 WEIGHT= 0.5000 + Multiplicity ... 1 + #(Configurations) ... 45 + #(CSFs) ... 50 + #(Roots) ... 2 + ROOT=0 WEIGHT= 0.250000 + ROOT=1 WEIGHT= 0.250000 + + PrintLevel ... 1 + N(GuessMat) ... 2048 + MaxDim(CI) ... 10 + MaxIter(CI) ... 64 + Energy Tolerance CI ... 2.50e-09 + Residual Tolerance CI ... 2.50e-09 + Shift(CI) ... 1.00e-04 + +INTEGRAL-TRANSFORMATION-STEP: + Algorithm ... EXACT + +ORBITAL-IMPROVEMENT-STEP: + Algorithm ... SuperCI(PT) + Default Parametrization ... CAYLEY + Act-Act rotations ... depends on algorithm used + + Note: SuperCI(PT) will ignore FreezeIE, FreezeAct and FreezeGrad. In general Default settings are encouraged. + In conjunction with ShiftUp, ShiftDn or GradScaling the performance of SuperCI(PT) is less optimal. + + MaxRot ... 2.00e-01 + Max. no of vectors (DIIS) ... 15 + DThresh (cut-off) metric ... 1.00e-06 + Switch step at gradient ... 3.00e-02 + Switch step at iteration ... 50 + Switch step to ... SuperCI(PT) + +SCF-SETTINGS: + Incremental ... on + RIJCOSX approximation ... off + RI-JK approximation ... off + AO integral handling ... DIRECT + Integral Neglect Thresh ... 2.50e-11 + Primitive cutoff TCut ... 2.50e-12 + Energy convergence tolerance ... 2.50e-08 + Orbital gradient convergence ... 2.50e-04 + Max. number of iterations ... 75 + + +FINAL ORBITALS: + Active Orbitals ... natural + Internal Orbitals ... canonical + External Orbitals ... canonical + +------------------ +CAS-SCF ITERATIONS +------------------ + + +MACRO-ITERATION 1: + --- Inactive Energy E0 = -64.32321393 Eh +CI-ITERATION 0: + -75.918505288 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.927773579 0.000000000000 ( 0.00) + -75.916747594 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + + <<<<<<<<<<<<<<<<<>>>>>>>>>>>>>>>>> + +BLOCK 0 MULT= 3 NROOTS= 1 +ROOT 0: E= -75.9185052880 Eh + 0.97605 [ 34]: 22110 + 0.01102 [ 3]: 02112 + 0.01075 [ 29]: 21120 + +BLOCK 1 MULT= 1 NROOTS= 2 +ROOT 0: E= -75.9277735794 Eh + 0.77191 [ 38]: 21210 + 0.18656 [ 44]: 22200 + 0.02822 [ 31]: 20220 + 0.00872 [ 2]: 01212 +ROOT 1: E= -75.9167475942 Eh 0.300 eV 2419.9 cm**-1 + 0.97166 [ 43]: 22110 + 0.01530 [ 36]: 21120 + 0.01099 [ 5]: 02112 + + <<<<<<<<<<<<<<<<<>>>>>>>>>>>>>>>>> + + E(CAS)= -75.920382937 Eh DE= 0.000000e+00 + --- Energy gap subspaces: Ext-Act = -0.626 Act-Int = 0.370 + N(occ)= 1.97584 1.78018 1.24986 0.96961 0.02452 + ||g|| = 7.830253e-03 Max(G)= 6.331438e-03 Rot=6,0 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.000643039 Max(X)(6,1) = 0.000230771 + --- SFit(Active Orbitals) + +MACRO-ITERATION 2: + --- Inactive Energy E0 = -64.32307743 Eh +CI-ITERATION 0: + -75.918506740 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.927775420 0.000000000000 ( 0.00) + -75.916749074 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.920384494 Eh DE= -1.556187e-06 + --- Energy gap subspaces: Ext-Act = -0.626 Act-Int = 0.370 + N(occ)= 1.97584 1.78018 1.24986 0.96961 0.02452 + ||g|| = 1.019493e-03 Max(G)= 4.457343e-04 Rot=27,2 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.000360620 Max(X)(2,1) = 0.000193270 + --- SFit(Active Orbitals) + +MACRO-ITERATION 3: + --- Inactive Energy E0 = -64.32339725 Eh +CI-ITERATION 0: + -75.918507170 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.927774425 0.000000000000 ( 0.00) + -75.916749605 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.920384592 Eh DE= -9.881123e-08 + --- Energy gap subspaces: Ext-Act = -0.626 Act-Int = 0.370 + N(occ)= 1.97584 1.78017 1.24986 0.96961 0.02452 + ||g|| = 4.663852e-04 Max(G)= 2.186064e-04 Rot=6,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.000225159 Max(X)(2,1) = 0.000105902 + --- SFit(Active Orbitals) + +MACRO-ITERATION 4: + --- Inactive Energy E0 = -64.32370587 Eh +CI-ITERATION 0: + -75.918507338 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.927773816 0.000000000000 ( 0.00) + -75.916750042 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.920384633 Eh DE= -4.082918e-08 + --- Energy gap subspaces: Ext-Act = -0.626 Act-Int = 0.370 + N(occ)= 1.97583 1.78017 1.24986 0.96962 0.02452 + ||g|| = 1.063531e-04 Max(G)= 5.294308e-05 Rot=6,1 + ---- THE CAS-SCF GRADIENT HAS CONVERGED ---- + --- FINALIZING ORBITALS --- + ---- DOING ONE FINAL ITERATION FOR PRINTING ---- + --- Canonicalize Internal Space + --- Canonicalize External Space + +MACRO-ITERATION 5: + --- Inactive Energy E0 = -64.32370587 Eh + --- All densities will be recomputed +CI-ITERATION 0: + -75.918507338 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.927773816 0.000000000000 ( 0.00) + -75.916750042 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.920384633 Eh DE= 1.634248e-12 + --- Energy gap subspaces: Ext-Act = -0.626 Act-Int = 0.370 + N(occ)= 1.97584 1.78017 1.24986 0.96962 0.02452 + ||g|| = 1.063531e-04 Max(G)= -5.291718e-05 Rot=6,1 +-------------- +CASSCF RESULTS +-------------- + +Final CASSCF energy : -75.920384633 Eh -2065.8987 eV + + +--------------------------------------------- +CAS-SCF STATES FOR BLOCK 0 MULT= 3 NROOTS= 1 +--------------------------------------------- + +ROOT 0: E= -75.9185073375 Eh + 0.97606 [ 34]: 22110 + 0.01102 [ 3]: 02112 + 0.01075 [ 29]: 21120 + + +--------------------------------------------- +CAS-SCF STATES FOR BLOCK 1 MULT= 1 NROOTS= 2 +--------------------------------------------- + +ROOT 0: E= -75.9277738160 Eh + 0.77203 [ 38]: 21210 + 0.18647 [ 44]: 22200 + 0.02820 [ 31]: 20220 + 0.00872 [ 2]: 01212 +ROOT 1: E= -75.9167500419 Eh 0.300 eV 2419.4 cm**-1 + 0.97167 [ 43]: 22110 + 0.01529 [ 36]: 21120 + 0.01099 [ 5]: 02112 + + +----------------------------- +SA-CASSCF TRANSITION ENERGIES +------------------------------ + +LOWEST ROOT (ROOT 0 ,MULT 1) = -75.927773816 Eh -2066.100 eV + +STATE ROOT MULT DE/a.u. DE/eV DE/cm**-1 + 1: 0 3 0.009266 0.252 2033.8 + 2: 1 1 0.011024 0.300 2419.4 + + +-------------- +DENSITY MATRIX +-------------- + + 0 1 2 3 4 + 0 1.975836 0.000000 0.000000 0.000000 -0.000000 + 1 0.000000 1.780170 -0.000000 -0.000000 0.000000 + 2 0.000000 -0.000000 1.249856 -0.000000 -0.000000 + 3 0.000000 -0.000000 -0.000000 0.969617 -0.000000 + 4 -0.000000 0.000000 -0.000000 -0.000000 0.024521 +Trace of the electron density: 6.000000 +Extracting Spin-Density from 2-RDM (MULT=3) ... done +Extracting Spin-Density from 2-RDM (MULT=1) ... done + +------------------- +SPIN-DENSITY MATRIX +------------------- + + 0 1 2 3 4 + 0 0.000443 0.000046 -0.000000 -0.000590 0.017714 + 1 0.000046 0.005612 0.000000 -0.051958 -0.000961 + 2 -0.000000 0.000000 0.499015 0.000000 0.000000 + 3 -0.000590 -0.051958 0.000000 0.494372 -0.000594 + 4 0.017714 -0.000961 0.000000 -0.000594 0.000557 +Trace of the spin density: 1.000000 + +----------------- +ENERGY COMPONENTS +----------------- + +One electron energy : -117.015326214 Eh -3184.1489 eV +Two electron energy : 34.756037245 Eh 945.7599 eV +Nuclear repulsion energy : 6.338904336 Eh 172.4904 eV + ---------------- + -75.920384633 + +Kinetic energy : 75.861894609 Eh 2064.3071 eV +Potential energy : -151.782279243 Eh -4130.2058 eV +Virial ratio : -2.000771007 + ---------------- + -75.920384633 + +Core energy : -64.323705869 Eh -1750.3370 eV + + +---------------------------- +LOEWDIN REDUCED ACTIVE MOs +---------------------------- + + 0 1 2 3 4 5 + -20.63287 -1.16904 -0.79890 -0.47947 -0.32604 -0.16343 + 2.00000 2.00000 1.97584 1.78017 1.24986 0.96962 + -------- -------- -------- -------- -------- -------- + 0 O s 99.5 75.8 2.6 0.0 0.0 0.9 + 0 O pz 0.0 0.0 0.0 0.0 93.8 0.0 + 0 O px 0.0 8.8 60.9 3.8 0.0 0.3 + 0 O py 0.0 0.5 2.8 85.2 0.0 7.1 + 1 H s 0.1 4.5 29.6 0.0 0.0 1.0 + 1 H pz 0.0 0.0 0.0 0.0 6.1 0.0 + 1 H px 0.4 9.1 2.5 0.3 0.0 0.1 + 1 H py 0.0 0.4 0.1 6.2 0.0 0.2 + 2 H s 0.0 0.3 0.0 3.6 0.0 88.9 + + 6 7 8 9 10 11 + 0.68390 0.05772 0.08628 0.18915 0.19287 0.23992 + 0.02452 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 O s 6.9 0.4 0.6 2.3 0.0 4.0 + 0 O pz 0.0 0.0 0.0 0.0 89.5 0.0 + 0 O px 38.6 0.3 1.5 60.9 0.0 23.6 + 0 O py 1.6 2.8 0.2 25.7 0.0 57.2 + 1 H s 34.5 91.1 2.4 2.0 0.0 2.7 + 1 H px 9.9 1.4 0.1 0.5 0.0 0.6 + 2 H s 0.1 3.5 92.3 0.9 0.0 3.6 + 2 H pz 0.0 0.0 0.0 0.0 6.9 0.0 + + +------------------------------------------------------------- + Forming the transition density ... done in 0.0 sec +------------------------------------------------------------- +Memory for address arrays ... done +Make address arrays ... done +Memory for buffers ... done +Setting up spin-function prototypes ... (MAXOPEN=4) 2 4 6 done +Trivial cases - DOMO's ... done ( 0.0 MB) +Number of open shells ... 2 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Number of open shells ... 4 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Coupling container construction done +Memory for address arrays ... done +Make address arrays ... done +Memory for buffers ... done +Setting up spin-function prototypes ... (MAXOPEN=4) 0 2 4 6 done +Trivial cases - DOMO's ... done ( 0.0 MB) +Number of open shells ... 0 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Number of open shells ... 2 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Number of open shells ... 4 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Coupling container construction done + +-------------- +CASSCF TIMINGS +-------------- + +Total time ... 4.3 sec +Sum of individual times ... 3.8 sec ( 88.9%) + +Calculation of AO operators + F(Core) operator ... 0.0 sec ( 0.9%) + G(Act) operator ... 0.0 sec ( 0.6%) +Calculation of MO transformed quantities + J(MO) operators ... 1.2 sec ( 28.3%) + AO->MO one electron integrals ... 0.0 sec ( 0.0%) +Configuration interaction steps + CI-setup phase ... 0.2 sec ( 5.6%) + CI-solution phase ... 2.2 sec ( 52.6%) + Generation of densities ... 0.0 sec ( 0.2%) +Orbital improvement steps + Orbital gradient ... 0.0 sec ( 0.1%) + O(1) converger ... 0.0 sec ( 0.3%) +CPCM steps + Total CPCM time ... 0.0 sec ( 0.1%) +Properties ... 0.0 sec ( 0.1%) + SOC integral calculation ... 0.0 sec ( 0.0%) + SSC RMEs (incl. integrals) ... 0.0 sec ( 0.0%) + SOC RMEs ... 0.0 sec ( 0.0%) + +Maximum memory used throughout the entire CASSCF-calculation: 30.8 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +------------------------------------------------------------------------------ + ORCA PROPERTY INTEGRAL CALCULATIONS +------------------------------------------------------------------------------ + +GBWName ... ho-h_cas_aDZ_scanSA.gbw +Number of atoms ... 3 +Number of basis functions ... 47 +Max core memory ... 2000 MB + +Dipole integrals ... YES +Quadrupole integrals ... NO +Linear momentum integrals ... NO +Angular momentum integrals ... YES +Higher moments length integrals ... NO +Higher moments velocity integrals ... NO +Kinetic energy integrals ... NO +GIAO right hand sides ... NO +GIAO dipole derivative integrals ... NO +SOC integrals ... NO +EPR diamagnetic integrals (GIAO) ... NO +EPR gauge integrals ... NO +Field gradient integrals ... NO ( 0 nuclei) +Spin-dipole/Fermi contact integrals ... NO ( 0 nuclei) +Contact density integrals ... NO ( 0 nuclei) +Nucleus-orbit integrals ... NO ( 0 nuclei) +Geometric perturbations ... NO ( 3 nuclei) + +Choice of electric origin ... Center of mass +Position of electric origin ... ( -0.1240, -2.2556, -0.0080) +Choice of magnetic origin ... GIAO +Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) + +Calculating integrals ... Electric Dipole (Length) done ( 0.0 sec) +Calculating integrals ... Angular Momentum (ElOri) done ( 0.0 sec) + +Property integrals calculated in 0.0 sec + +Maximum memory used throughout the entire PROPINT-calculation: 3.7 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + ORCA-CASSCF +------------------------------------------------------------------------------- + +Setting up the integral package ... done + + +========================================== +CASSCF UV, CD spectra and dipole moments +========================================== + +---------------------------------------------------------------------------------------------------- + ABSORPTION SPECTRUM VIA TRANSITION ELECTRIC DIPOLE MOMENTS +---------------------------------------------------------------------------------------------------- + Transition Energy Energy Wavelength fosc(D2) D2 DX DY DZ + (eV) (cm-1) (nm) (au**2) (au) (au) (au) +---------------------------------------------------------------------------------------------------- + 0-1A -> 1-1A 0.299972 2419.4 4133.2 0.000000482 0.00007 -0.00000 0.00000 -0.00810 + +------------------------------------------------------------------------------------------ + CD SPECTRUM VIA TRANSITION ELECTRIC DIPOLE MOMENTS +------------------------------------------------------------------------------------------ + Transition Energy Energy Wavelength R MX MY MZ + (eV) (cm-1) (nm) (1e40*cgs) (au) (au) (au) +------------------------------------------------------------------------------------------ + 0-1A -> 1-1A 0.299972 2419.4 4133.2 0.00000 0.47405 0.10123 0.00000 +Calculating Transition_Moments ... + +-------------- +CASSCF TIMINGS +-------------- + +Total time ... 0.2 sec +Sum of individual times ... 0.1 sec ( 54.0%) + +Calculation of AO operators +Calculation of MO transformed quantities +Configuration interaction steps + CI-setup phase ... 0.1 sec ( 54.0%) +Orbital improvement steps + +Maximum memory used throughout the entire CASSCF-calculation: 30.7 MB + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -75.920384633232 +------------------------- -------------------- + + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) +Two-electron gradient (SHARK) ... done ( 0.0 sec) + +WARNING: THERE ARE 3 CONSTRAINED CARTESIAN COORDINATES + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 O : -0.000269010 0.001458591 0.000000000 + 2 H : -0.000026015 -0.000012930 -0.000000000 + 3 H : 0.000295025 -0.001445661 -0.000000000 + +Difference to translation invariance: + : 0.0000000000 0.0000000000 0.0000000000 + +Difference to rotation invariance: + : -0.0000000000 0.0000000000 -0.0000113541 + +Norm of the Cartesian gradient ... 0.0020922886 +RMS gradient ... 0.0006974295 +MAX gradient ... 0.0014585908 + +------- +TIMINGS +------- + +Total SCF gradient time .... 0.034 sec + +Densities .... 0.011 sec ( 32.0%) +One electron gradient .... 0.004 sec ( 12.7%) +Two electron gradient .... 0.018 sec ( 52.7%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 11.5 MB +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (2022 redundants) done +Validating the new internal coordinates .... (2022 redundants) done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 3 +Number of internal coordinates .... 6 +Current Energy .... -75.920384633 Eh +Current gradient norm .... 0.002092289 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.300 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.999997254 +Lowest eigenvalues of augmented Hessian: + -0.000000015 0.002444138 0.403679276 14.097731127 224.705521755 +Length of the computed step .... 0.002343398 +The final length of the internal step .... 0.002343398 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0009566884 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0005063186 RMS(Int)= 0.0009566766 +Imposing constraints: + Iter 0: RMS(Cart)= 0.0000004513 RMS(Int)= 0.0000006952 +CONVERGED +done +Storing new coordinates .... done +The predicted energy change is .... -0.000000008 +Previously predicted energy change .... -0.000000256 +Actually observed energy change .... -0.000000254 +Ratio of predicted to observed change .... 0.991164312 +New trust radius .... 0.450000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0000002539 0.0000050000 YES + RMS gradient 0.0000115922 0.0001000000 YES + MAX gradient 0.0000267085 0.0003000000 YES + RMS step 0.0009566884 0.0020000000 YES + MAX step 0.0018399888 0.0040000000 YES + ........................................................ + Max(Bonds) 0.0010 Max(Angles) 0.06 + Max(Dihed) 0.00 Max(Improp) 0.00 + --------------------------------------------------------------------- + + ***********************HURRAY******************** + *** THE OPTIMIZATION HAS CONVERGED *** + ************************************************* + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + + --- Optimized Parameters --- + (Angstroem and degrees) + + Definition OldVal dE/dq Step FinalVal + ---------------------------------------------------------------------------- + 1. B(H 1,O 0) 0.9785 0.000038 0.0000 0.9785 + 2. B(H 2,O 0) 2.3467 -0.001082 0.0000 2.3467 C + 3. B(H 2,H 1) 2.5404 -0.000389 -0.0010 2.5395 + 4. A(H 1,O 0,H 2) 89.87 0.000349 -0.06 89.81 + 5. A(O 0,H 1,H 2) 67.48 -0.000391 0.05 67.53 + 6. A(O 0,H 2,H 1) 22.65 0.000043 0.01 22.66 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 8.694 %) +Internal coordinates : 0.000 s ( 0.461 %) +B/P matrices and projection : 0.000 s ( 3.407 %) +Hessian update/contruction : 0.001 s (47.055 %) +Making the step : 0.000 s ( 1.313 %) +Converting the step to Cartesian: 0.000 s ( 0.958 %) +Storing new data : 0.000 s (16.324 %) +Checking convergence : 0.000 s ( 0.319 %) +Final printing : 0.001 s (21.327 %) +Total time : 0.003 s + ******************************************************* + *** FINAL ENERGY EVALUATION AT THE STATIONARY POINT *** + *** (AFTER 8 CYCLES) *** + ******************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + O -0.092988 -1.333680 -0.004254 + H 0.865059 -1.134626 -0.004254 + H -0.562639 0.965510 -0.004254 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 O 8.0000 0 15.999 -0.175722 -2.520290 -0.008039 + 1 H 1.0000 0 1.008 1.634725 -2.144132 -0.008039 + 2 H 1.0000 0 1.008 -1.063234 1.824549 -0.008039 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + H 1 0 0 0.978507531936 0.00000000 0.00000000 + H 1 2 0 2.346666694305 89.80749212 0.00000000 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + H 1 0 0 1.849111255339 0.00000000 0.00000000 + H 1 2 0 4.434557379831 89.80749212 0.00000000 + +--------------------- +BASIS SET INFORMATION +--------------------- +There are 2 groups of distinct atoms + + Group 1 Type O : 18s5p2d contracted to 4s3p2d pattern {8811/311/11} + Group 2 Type H : 5s2p contracted to 3s2p pattern {311/11} + +Atom 0O basis set group => 1 +Atom 1H basis set group => 2 +Atom 2H basis set group => 2 + +------------------------- +BASIS SET IN INPUT FORMAT +------------------------- + + # Basis set for element : H + NewGTO H + S 3 + 1 13.0100000000 0.0334987264 + 2 1.9620000000 0.2348008012 + 3 0.4446000000 0.8136829579 + S 1 + 1 0.1220000000 1.0000000000 + S 1 + 1 0.0297400000 1.0000000000 + P 1 + 1 0.7270000000 1.0000000000 + P 1 + 1 0.1410000000 1.0000000000 + end; + + # Basis set for element : O + NewGTO O + S 8 + 1 11720.0000000000 0.0007096459 + 2 1759.0000000000 0.0054672723 + 3 400.8000000000 0.0278231186 + 4 113.7000000000 0.1047477397 + 5 37.0300000000 0.2829208464 + 6 13.2700000000 0.4484952387 + 7 5.0250000000 0.2708168852 + 8 1.0130000000 0.0154502916 + S 8 + 1 11720.0000000000 -0.0003144434 + 2 1759.0000000000 -0.0024821377 + 3 400.8000000000 -0.0123163554 + 4 113.7000000000 -0.0505389173 + 5 37.0300000000 -0.1393849033 + 6 13.2700000000 -0.3250774948 + 7 5.0250000000 -0.2298483076 + 8 1.0130000000 1.0953793468 + S 1 + 1 0.3023000000 1.0000000000 + S 1 + 1 0.0789600000 1.0000000000 + P 3 + 1 17.7000000000 0.0626791663 + 2 3.8540000000 0.3335365659 + 3 1.0460000000 0.7412396416 + P 1 + 1 0.2753000000 1.0000000000 + P 1 + 1 0.0685600000 1.0000000000 + D 1 + 1 1.1850000000 1.0000000000 + D 1 + 1 0.3320000000 1.0000000000 + end; + + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA STARTUP CALCULATIONS +------------------------------------------------------------------------------ +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021, v3 2022-2024 +------------------------------------------------------------------------------ + + +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 3 +Number of basis functions ... 47 +Number of shells ... 25 +Maximum angular momentum ... 2 +Integral batch strategy ... SHARK/LIBINT Hybrid +RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) +Printlevel ... 1 +Contraction scheme used ... PARTIAL GENERAL contraction +Prescreening option ... SCHWARTZ + Thresh ... 2.500e-11 + Tcut ... 2.500e-12 + Tpresel ... 2.500e-12 +Coulomb Range Separation ... NOT USED +Exchange Range Separation ... NOT USED +Multipole approximations ... NOT USED +Finite Nucleus Model ... NOT USED +CABS basis ... NOT available +Auxiliary Coulomb fitting basis ... NOT available +Auxiliary J/K fitting basis ... NOT available +Auxiliary Correlation fitting basis ... NOT available +Auxiliary 'external' fitting basis ... NOT available + +Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 25 +Save PGC pre-screening integrals ... done ( 0.0 sec) Dimension = 25 +Calculate PGC overlap integrals ... done ( 0.0 sec) Dimension = 19 +Calculating pre-screening integrals (ORCA) ... done ( 0.1 sec) Dimension = 19 +Check shell pair data ... done ( 0.0 sec) +Shell pair information +Shell pair cut-off parameter TPreSel ... 2.5e-12 +Total number of shell pairs ... 325 +Shell pairs after pre-screening ... 325 +Total number of primitive shell pairs ... 505 +Primitive shell pairs kept ... 481 + la=0 lb=0: 136 shell pairs + la=1 lb=0: 112 shell pairs + la=1 lb=1: 28 shell pairs + la=2 lb=0: 32 shell pairs + la=2 lb=1: 14 shell pairs + la=2 lb=2: 3 shell pairs + +Calculating one electron integrals ... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 6.338797158945 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 3.200e-03 +Time for diagonalization ... 0.000 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.001 sec +Total time needed ... 0.005 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit +Diffuse basis detected: some atoms will have their outermost + angular grid increased by 1. + +Total number of grid points ... 13607 +Total number of batches ... 214 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4536 + +--------------------- +SHARK GRID GENERATION +--------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit +Diffuse basis detected: some atoms will have their outermost + angular grid increased by 1. +Steep s-basis detected: some atoms will have their radial + grid points doubled. + +Total number of grid points ... 20167 +Total number of batches ... 317 +Average number of points per batch ... 63 +Average number of grid points per atom ... 6722 +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 0.3 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 11.4 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + ORCA GUESS + Start orbitals & Density for SCF / CASSCF +------------------------------------------------------------------------------- + +------------ +SCF SETTINGS +------------ +Hamiltonian: + Ab initio Hamiltonian Method .... Hartree-Fock(GTOs) + + +General Settings: + Integral files IntName .... ho-h_cas_aDZ_scanSA + Hartree-Fock type HFTyp .... CASSCF + Total Charge Charge .... 0 + Multiplicity Mult .... 1 + Number of Electrons NEL .... 10 + Basis Dimension Dim .... 41 + Nuclear Repulsion ENuc .... 6.3387971589 Eh + +--------------------- +INITIAL GUESS: MOREAD +--------------------- +Guess MOs are being read from file: ho-h_cas_aDZ_scanSA.gbw +Input Geometry matches current geometry (good) +Input basis set matches current basis set (good) +Occupation numbers will be reassigned to an Aufbau configuration +MOs were renormalized +Gram-Schmidt orthogonalization of all MOs with pivot on actives + ------------------ + INITIAL GUESS DONE ( 0.0 sec) + ------------------ + **** ENERGY FILE WAS UPDATED (ho-h_cas_aDZ_scanSA.en.tmp) **** +Finished Guess after 0.3 sec +Maximum memory used throughout the entire GUESS-calculation: 3.6 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + ORCA-CASSCF +------------------------------------------------------------------------------- + +Setting up the integral package ... Building the CAS space ... done (35 configurations for Mult=3) +Building the CAS space ... done (45 configurations for Mult=1) + +SYSTEM-SPECIFIC SETTINGS: +Number of active electrons ... 6 +Number of active orbitals ... 5 +Total number of electrons ... 10 +Total number of orbitals ... 41 + +Determined orbital ranges: + Internal 0 - 1 ( 2 orbitals) + Active 2 - 6 ( 5 orbitals) + External 7 - 40 ( 34 orbitals) +Number of rotation parameters ... 248 + +CI-STEP: +CI strategy ... General CI +Number of multiplicity blocks ... 2 +BLOCK 0 WEIGHT= 0.5000 + Multiplicity ... 3 + #(Configurations) ... 35 + #(CSFs) ... 45 + #(Roots) ... 1 + ROOT=0 WEIGHT= 0.500000 + +BLOCK 1 WEIGHT= 0.5000 + Multiplicity ... 1 + #(Configurations) ... 45 + #(CSFs) ... 50 + #(Roots) ... 2 + ROOT=0 WEIGHT= 0.250000 + ROOT=1 WEIGHT= 0.250000 + + PrintLevel ... 1 + N(GuessMat) ... 2048 + MaxDim(CI) ... 10 + MaxIter(CI) ... 64 + Energy Tolerance CI ... 2.50e-09 + Residual Tolerance CI ... 2.50e-09 + Shift(CI) ... 1.00e-04 + +INTEGRAL-TRANSFORMATION-STEP: + Algorithm ... EXACT + +ORBITAL-IMPROVEMENT-STEP: + Algorithm ... SuperCI(PT) + Default Parametrization ... CAYLEY + Act-Act rotations ... depends on algorithm used + + Note: SuperCI(PT) will ignore FreezeIE, FreezeAct and FreezeGrad. In general Default settings are encouraged. + In conjunction with ShiftUp, ShiftDn or GradScaling the performance of SuperCI(PT) is less optimal. + + MaxRot ... 2.00e-01 + Max. no of vectors (DIIS) ... 15 + DThresh (cut-off) metric ... 1.00e-06 + Switch step at gradient ... 3.00e-02 + Switch step at iteration ... 50 + Switch step to ... SuperCI(PT) + +SCF-SETTINGS: + Incremental ... on + RIJCOSX approximation ... off + RI-JK approximation ... off + AO integral handling ... DIRECT + Integral Neglect Thresh ... 2.50e-11 + Primitive cutoff TCut ... 2.50e-12 + Energy convergence tolerance ... 2.50e-08 + Orbital gradient convergence ... 2.50e-04 + Max. number of iterations ... 75 + + +FINAL ORBITALS: + Active Orbitals ... natural + Internal Orbitals ... canonical + External Orbitals ... canonical + +------------------ +CAS-SCF ITERATIONS +------------------ + + +MACRO-ITERATION 1: + --- Inactive Energy E0 = -64.32372267 Eh +CI-ITERATION 0: + -75.918506934 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.927774979 0.000000000000 ( 0.00) + -75.916749386 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + + <<<<<<<<<<<<<<<<<>>>>>>>>>>>>>>>>> + +BLOCK 0 MULT= 3 NROOTS= 1 +ROOT 0: E= -75.9185069335 Eh + 0.97606 [ 34]: 22110 + 0.01102 [ 3]: 02112 + 0.01074 [ 29]: 21120 + +BLOCK 1 MULT= 1 NROOTS= 2 +ROOT 0: E= -75.9277749785 Eh + 0.77203 [ 38]: 21210 + 0.18647 [ 44]: 22200 + 0.02819 [ 31]: 20220 + 0.00872 [ 2]: 01212 +ROOT 1: E= -75.9167493862 Eh 0.300 eV 2419.8 cm**-1 + 0.97167 [ 43]: 22110 + 0.01528 [ 36]: 21120 + 0.01099 [ 5]: 02112 + + <<<<<<<<<<<<<<<<<>>>>>>>>>>>>>>>>> + + E(CAS)= -75.920384558 Eh DE= 0.000000e+00 + --- Energy gap subspaces: Ext-Act = -0.626 Act-Int = 0.370 + N(occ)= 1.97583 1.78017 1.24986 0.96961 0.02453 + ||g|| = 1.271533e-03 Max(G)= -6.370662e-04 Rot=6,0 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.000148170 Max(X)(2,1) = -0.000056383 + --- SFit(Active Orbitals) + +MACRO-ITERATION 2: + --- Inactive Energy E0 = -64.32382399 Eh +CI-ITERATION 0: + -75.918506859 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.927775365 0.000000000000 ( 0.00) + -75.916749451 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.920384634 Eh DE= -7.553231e-08 + --- Energy gap subspaces: Ext-Act = -0.626 Act-Int = 0.370 + N(occ)= 1.97583 1.78017 1.24986 0.96961 0.02453 + ||g|| = 2.310920e-04 Max(G)= 1.064446e-04 Rot=27,2 + ---- THE CAS-SCF GRADIENT HAS CONVERGED ---- + --- FINALIZING ORBITALS --- + ---- DOING ONE FINAL ITERATION FOR PRINTING ---- + --- Canonicalize Internal Space + --- Canonicalize External Space + +MACRO-ITERATION 3: + --- Inactive Energy E0 = -64.32382399 Eh + --- All densities will be recomputed +CI-ITERATION 0: + -75.918506859 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.927775365 0.000000000000 ( 0.00) + -75.916749451 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.920384634 Eh DE= 7.105427e-14 + --- Energy gap subspaces: Ext-Act = -0.626 Act-Int = 0.370 + N(occ)= 1.97583 1.78017 1.24986 0.96961 0.02453 + ||g|| = 2.310920e-04 Max(G)= 1.064411e-04 Rot=27,2 +-------------- +CASSCF RESULTS +-------------- + +Final CASSCF energy : -75.920384634 Eh -2065.8987 eV + +---------------- +ORBITAL ENERGIES +---------------- + + NO OCC E(Eh) E(eV) + 0 2.0000 -20.632876 -561.4491 + 1 2.0000 -1.169079 -31.8123 + 2 1.9758 -0.798843 -21.7376 + 3 1.7802 -0.479472 -13.0471 + 4 1.2499 -0.326042 -8.8721 + 5 0.9696 -0.163451 -4.4477 + 6 0.0245 0.683808 18.6074 + 7 0.0000 0.057731 1.5709 + 8 0.0000 0.086270 2.3475 + 9 0.0000 0.189150 5.1470 + 10 0.0000 0.192872 5.2483 + 11 0.0000 0.239924 6.5287 + 12 0.0000 0.290593 7.9074 + 13 0.0000 0.314713 8.5638 + 14 0.0000 0.338838 9.2203 + 15 0.0000 0.392866 10.6904 + 16 0.0000 0.437932 11.9167 + 17 0.0000 0.470397 12.8002 + 18 0.0000 0.482773 13.1369 + 19 0.0000 0.770309 20.9612 + 20 0.0000 0.839499 22.8439 + 21 0.0000 1.002944 27.2915 + 22 0.0000 1.106962 30.1220 + 23 0.0000 1.109950 30.2033 + 24 0.0000 1.145501 31.1707 + 25 0.0000 1.257971 34.2311 + 26 0.0000 1.396101 37.9898 + 27 0.0000 1.452265 39.5182 + 28 0.0000 1.663901 45.2771 + 29 0.0000 1.826096 49.6906 + 30 0.0000 1.834612 49.9223 + 31 0.0000 1.884050 51.2676 + 32 0.0000 2.017270 54.8927 + 33 0.0000 2.079667 56.5906 + 34 0.0000 2.428309 66.0777 + 35 0.0000 2.785500 75.7973 + 36 0.0000 3.547688 96.5375 + 37 0.0000 3.627555 98.7108 + 38 0.0000 3.641296 99.0847 + 39 0.0000 3.658469 99.5520 + 40 0.0000 4.078688 110.9867 + + +--------------------------------------------- +CAS-SCF STATES FOR BLOCK 0 MULT= 3 NROOTS= 1 +--------------------------------------------- + +ROOT 0: E= -75.9185068593 Eh + 0.97606 [ 34]: 22110 + 0.01102 [ 3]: 02112 + 0.01075 [ 29]: 21120 + + +--------------------------------------------- +CAS-SCF STATES FOR BLOCK 1 MULT= 1 NROOTS= 2 +--------------------------------------------- + +ROOT 0: E= -75.9277753648 Eh + 0.77200 [ 38]: 21210 + 0.18649 [ 44]: 22200 + 0.02820 [ 31]: 20220 + 0.00872 [ 2]: 01212 +ROOT 1: E= -75.9167494506 Eh 0.300 eV 2419.9 cm**-1 + 0.97167 [ 43]: 22110 + 0.01529 [ 36]: 21120 + 0.01099 [ 5]: 02112 + + +----------------------------- +SA-CASSCF TRANSITION ENERGIES +------------------------------ + +LOWEST ROOT (ROOT 0 ,MULT 1) = -75.927775365 Eh -2066.100 eV + +STATE ROOT MULT DE/a.u. DE/eV DE/cm**-1 + 1: 0 3 0.009269 0.252 2034.2 + 2: 1 1 0.011026 0.300 2419.9 + + +-------------- +DENSITY MATRIX +-------------- + + 0 1 2 3 4 + 0 1.975830 0.000000 0.000000 -0.000000 0.000000 + 1 0.000000 1.780173 -0.000000 0.000000 -0.000000 + 2 0.000000 -0.000000 1.249856 0.000000 0.000000 + 3 -0.000000 0.000000 0.000000 0.969614 -0.000000 + 4 0.000000 -0.000000 0.000000 -0.000000 0.024527 +Trace of the electron density: 6.000000 +Extracting Spin-Density from 2-RDM (MULT=3) ... done +Extracting Spin-Density from 2-RDM (MULT=1) ... done + +------------------- +SPIN-DENSITY MATRIX +------------------- + + 0 1 2 3 4 + 0 0.000443 0.000046 -0.000000 0.000590 -0.017716 + 1 0.000046 0.005613 0.000000 0.051960 0.000960 + 2 -0.000000 0.000000 0.499015 -0.000000 -0.000000 + 3 0.000590 0.051960 -0.000000 0.494371 -0.000595 + 4 -0.017716 0.000960 -0.000000 -0.000595 0.000558 +Trace of the spin density: 1.000000 + +----------------- +ENERGY COMPONENTS +----------------- + +One electron energy : -117.015117585 Eh -3184.1432 eV +Two electron energy : 34.755935793 Eh 945.7571 eV +Nuclear repulsion energy : 6.338797159 Eh 172.4874 eV + ---------------- + -75.920384634 + +Kinetic energy : 75.861819039 Eh 2064.3050 eV +Potential energy : -151.782203673 Eh -4130.2037 eV +Virial ratio : -2.000772004 + ---------------- + -75.920384634 + +Core energy : -64.323823989 Eh -1750.3402 eV + + +---------------------------- +LOEWDIN ORBITAL-COMPOSITIONS +---------------------------- + + 0 1 2 3 4 5 + -20.63288 -1.16908 -0.79884 -0.47947 -0.32604 -0.16345 + 2.00000 2.00000 1.97583 1.78017 1.24986 0.96961 + -------- -------- -------- -------- -------- -------- + 0 O s 99.5 75.8 2.6 0.0 0.0 0.9 + 0 O pz 0.0 0.0 0.0 0.0 93.8 0.0 + 0 O px 0.0 8.8 60.9 3.8 0.0 0.3 + 0 O py 0.0 0.5 2.8 85.2 0.0 7.1 + 0 O dz2 0.0 0.0 0.4 0.0 0.0 0.2 + 0 O dx2y2 0.0 0.0 0.9 0.0 0.0 0.3 + 0 O dxy 0.0 0.0 0.2 0.0 0.0 0.1 + 1 H s 0.1 4.5 29.6 0.0 0.0 1.0 + 1 H pz 0.0 0.0 0.0 0.0 6.1 0.0 + 1 H px 0.4 9.1 2.5 0.3 0.0 0.1 + 1 H py 0.0 0.4 0.1 6.2 0.0 0.2 + 2 H s 0.0 0.3 0.0 3.6 0.0 88.9 + 2 H py 0.0 0.5 0.0 0.9 0.0 0.8 + + 6 7 8 9 10 11 + 0.68381 0.05773 0.08627 0.18915 0.19287 0.23992 + 0.02453 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 O s 6.9 0.4 0.6 2.3 0.0 4.0 + 0 O pz 0.0 0.0 0.0 0.0 89.5 0.0 + 0 O px 38.6 0.3 1.5 60.9 0.0 23.6 + 0 O py 1.6 2.8 0.2 25.7 0.0 57.2 + 0 O dz2 2.0 0.1 0.0 1.1 0.0 0.0 + 0 O dxz 0.0 0.0 0.0 0.0 0.2 0.0 + 0 O dx2y2 4.9 0.0 0.0 0.4 0.0 2.6 + 0 O dxy 1.0 0.0 0.0 0.2 0.0 0.0 + 1 H s 34.5 91.1 2.4 2.0 0.0 2.7 + 1 H pz 0.0 0.0 0.0 0.0 3.4 0.0 + 1 H px 9.9 1.4 0.1 0.5 0.0 0.6 + 1 H py 0.4 0.0 0.0 0.4 0.0 2.9 + 2 H s 0.1 3.5 92.3 0.9 0.0 3.6 + 2 H pz 0.0 0.0 0.0 0.0 6.9 0.0 + 2 H px 0.1 0.1 0.4 4.0 0.0 1.0 + 2 H py 0.1 0.2 2.4 1.4 0.0 1.9 + + 12 13 14 15 16 17 + 0.29059 0.31471 0.33884 0.39287 0.43793 0.47040 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 O s 74.8 0.5 0.0 0.0 8.6 2.4 + 0 O pz 0.0 0.0 6.9 6.4 0.0 0.0 + 0 O px 2.1 3.5 0.0 0.0 3.4 2.1 + 0 O py 4.0 1.8 0.0 0.0 3.3 3.5 + 0 O dz2 2.9 0.0 0.0 0.0 1.4 0.0 + 0 O dxz 0.0 0.0 0.0 8.3 0.0 0.0 + 0 O dyz 0.0 0.0 1.9 0.4 0.0 0.0 + 0 O dx2y2 0.1 0.3 0.0 0.0 2.7 0.7 + 0 O dxy 0.2 2.9 0.0 0.0 0.0 3.6 + 1 H s 1.2 0.1 0.0 0.0 0.5 0.5 + 1 H pz 0.0 0.0 0.0 84.7 0.0 0.0 + 1 H px 0.0 1.1 0.0 0.0 5.3 9.9 + 1 H py 0.1 22.2 0.0 0.0 3.7 54.7 + 2 H s 2.3 0.1 0.0 0.0 3.7 0.5 + 2 H pz 0.0 0.0 91.2 0.2 0.0 0.0 + 2 H px 0.0 66.6 0.0 0.0 0.1 20.9 + 2 H py 12.1 0.7 0.0 0.0 67.1 1.1 + + 18 19 20 21 22 23 + 0.48277 0.77031 0.83950 1.00294 1.10696 1.10995 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 O s 4.3 4.6 0.0 0.0 1.1 0.0 + 0 O pz 0.0 0.0 0.0 0.1 0.0 5.0 + 0 O px 1.9 2.9 0.2 0.0 0.9 0.0 + 0 O py 0.4 0.6 1.4 0.0 7.6 0.0 + 0 O dz2 1.9 3.2 13.1 0.0 42.4 0.0 + 0 O dxz 0.0 0.0 0.0 6.4 0.0 75.7 + 0 O dyz 0.0 0.0 0.0 91.8 0.0 5.5 + 0 O dx2y2 0.2 9.9 1.0 0.0 18.1 0.0 + 0 O dxy 1.2 1.5 1.9 0.0 17.0 0.0 + 1 H s 6.0 70.9 3.1 0.0 0.8 0.0 + 1 H pz 0.0 0.0 0.0 0.0 0.0 13.7 + 1 H px 67.0 1.7 0.0 0.0 0.6 0.0 + 1 H py 3.4 0.0 0.1 0.0 5.3 0.0 + 2 H s 1.5 3.8 77.9 0.0 5.1 0.0 + 2 H pz 0.0 0.0 0.0 1.7 0.0 0.0 + 2 H px 6.2 0.2 0.1 0.0 0.3 0.0 + 2 H py 5.9 0.6 1.1 0.0 0.9 0.0 + + 24 25 26 27 28 29 + 1.14550 1.25797 1.39610 1.45227 1.66390 1.82610 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 O s 1.0 3.7 0.0 0.9 25.9 0.0 + 0 O pz 0.0 0.0 94.8 0.0 0.0 0.1 + 0 O px 1.2 31.0 0.0 2.3 30.4 0.0 + 0 O py 0.4 0.4 0.0 86.2 1.6 0.0 + 0 O dz2 22.6 2.0 0.0 0.7 5.7 0.0 + 0 O dxz 0.0 0.0 2.1 0.0 0.0 0.0 + 0 O dyz 0.0 0.0 0.1 0.0 0.0 0.1 + 0 O dx2y2 2.2 38.3 0.0 2.2 10.5 0.0 + 0 O dxy 52.4 9.0 0.0 0.0 1.6 0.0 + 1 H s 1.1 11.6 0.0 0.1 15.3 0.0 + 1 H pz 0.0 0.0 3.1 0.0 0.0 0.0 + 1 H px 1.5 2.2 0.0 0.1 4.9 0.0 + 1 H py 8.4 0.1 0.0 2.5 0.1 0.0 + 2 H s 7.2 1.2 0.0 2.5 0.0 0.0 + 2 H pz 0.0 0.0 0.0 0.0 0.0 99.8 + 2 H px 0.1 0.0 0.0 0.4 0.1 0.0 + 2 H py 1.9 0.6 0.0 2.2 3.9 0.0 + + 30 31 32 33 34 35 + 1.83461 1.88405 2.01727 2.07967 2.42831 2.78550 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 O s 0.0 3.0 0.0 0.3 24.0 42.1 + 0 O pz 0.0 0.0 3.2 0.0 0.0 0.0 + 0 O px 0.1 0.9 0.0 0.1 5.2 9.2 + 0 O py 0.2 0.5 0.0 3.8 0.2 0.3 + 0 O dz2 0.0 0.0 0.0 0.3 0.5 9.1 + 0 O dxz 0.0 0.0 9.6 0.0 0.0 0.0 + 0 O dyz 0.0 0.0 0.4 0.0 0.0 0.0 + 0 O dx2y2 0.0 0.8 0.0 2.1 2.0 17.5 + 0 O dxy 0.0 2.0 0.0 6.9 0.4 2.9 + 1 H s 0.0 0.3 0.0 0.0 0.3 12.9 + 1 H pz 0.0 0.0 86.8 0.0 0.0 0.0 + 1 H px 0.0 0.1 0.0 2.5 65.1 5.0 + 1 H py 0.1 12.5 0.0 70.8 2.1 0.4 + 2 H s 0.0 0.3 0.0 0.1 0.0 0.0 + 2 H px 93.6 4.6 0.0 1.0 0.1 0.1 + 2 H py 5.9 74.9 0.0 12.0 0.1 0.5 + + 36 37 38 39 40 + 3.54769 3.62756 3.64130 3.65847 4.07869 + 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- + 0 O s 0.0 0.6 0.0 0.0 9.0 + 0 O pz 0.0 0.0 0.2 0.0 0.0 + 0 O px 0.0 0.0 0.0 0.0 3.6 + 0 O py 0.0 0.2 0.0 0.1 0.2 + 0 O dz2 0.0 75.8 0.0 0.5 14.2 + 0 O dxz 5.7 0.0 92.0 0.0 0.0 + 0 O dyz 94.2 0.0 5.6 0.0 0.0 + 0 O dx2y2 0.0 21.6 0.0 12.0 48.5 + 0 O dxy 0.0 1.1 0.0 84.9 8.8 + 1 H s 0.0 0.1 0.0 0.0 7.2 + 1 H pz 0.0 0.0 2.2 0.0 0.0 + 1 H px 0.0 0.0 0.0 0.1 8.0 + 1 H py 0.0 0.0 0.0 2.3 0.3 + 2 H s 0.0 0.3 0.0 0.0 0.0 + 2 H py 0.0 0.3 0.0 0.0 0.0 + +---------------------------- +LOEWDIN REDUCED ACTIVE MOs +---------------------------- + + 0 1 2 3 4 5 + -20.63288 -1.16908 -0.79884 -0.47947 -0.32604 -0.16345 + 2.00000 2.00000 1.97583 1.78017 1.24986 0.96961 + -------- -------- -------- -------- -------- -------- + 0 O s 99.5 75.8 2.6 0.0 0.0 0.9 + 0 O pz 0.0 0.0 0.0 0.0 93.8 0.0 + 0 O px 0.0 8.8 60.9 3.8 0.0 0.3 + 0 O py 0.0 0.5 2.8 85.2 0.0 7.1 + 1 H s 0.1 4.5 29.6 0.0 0.0 1.0 + 1 H pz 0.0 0.0 0.0 0.0 6.1 0.0 + 1 H px 0.4 9.1 2.5 0.3 0.0 0.1 + 1 H py 0.0 0.4 0.1 6.2 0.0 0.2 + 2 H s 0.0 0.3 0.0 3.6 0.0 88.9 + + 6 7 8 9 10 11 + 0.68381 0.05773 0.08627 0.18915 0.19287 0.23992 + 0.02453 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 O s 6.9 0.4 0.6 2.3 0.0 4.0 + 0 O pz 0.0 0.0 0.0 0.0 89.5 0.0 + 0 O px 38.6 0.3 1.5 60.9 0.0 23.6 + 0 O py 1.6 2.8 0.2 25.7 0.0 57.2 + 1 H s 34.5 91.1 2.4 2.0 0.0 2.7 + 1 H px 9.9 1.4 0.1 0.5 0.0 0.6 + 2 H s 0.1 3.5 92.3 0.9 0.0 3.6 + 2 H pz 0.0 0.0 0.0 0.0 6.9 0.0 + +------------------------------------------------------------------------------ + ORCA POPULATION ANALYSIS +------------------------------------------------------------------------------ +Input electron density ... ho-h_cas_aDZ_scanSA.scfp +Input spin density ... ho-h_cas_aDZ_scanSA.scfr +BaseName (.gbw .S,...) ... ho-h_cas_aDZ_scanSA + + ******************************** + * MULLIKEN POPULATION ANALYSIS * + ******************************** + +------------------------------------------ +MULLIKEN ATOMIC CHARGES AND SPIN DENSITIES +------------------------------------------ + 0 O : -0.178657 0.514015 + 1 H : 0.188694 -0.015279 + 2 H : -0.010037 0.501263 +Sum of atomic charges : 0.0000000 +Sum of atomic spin densities: 1.0000000 + +--------------------------------------------------- +MULLIKEN REDUCED ORBITAL CHARGES AND SPIN DENSITIES +--------------------------------------------------- +CHARGE + 0 O s : 3.896142 s : 3.896142 + pz : 1.236441 p : 4.280362 + px : 1.339325 + py : 1.704596 + dz2 : -0.000144 d : 0.002153 + dxz : 0.001239 + dyz : 0.000069 + dx2y2 : -0.000272 + dxy : 0.001263 + 1 H s : 0.739238 s : 0.739238 + pz : 0.011967 p : 0.072069 + px : 0.035807 + py : 0.024294 + 2 H s : 1.006246 s : 1.006246 + pz : 0.000141 p : 0.003791 + px : 0.000890 + py : 0.002760 + +SPIN + 0 O s : 0.001453 s : 0.001453 + pz : 0.493658 p : 0.511725 + px : 0.016408 + py : 0.001658 + dz2 : 0.000096 d : 0.000837 + dxz : 0.000495 + dyz : 0.000027 + dx2y2 : 0.000168 + dxy : 0.000052 + 1 H s : -0.020304 s : -0.020304 + pz : 0.004778 p : 0.005025 + px : 0.000130 + py : 0.000117 + 2 H s : 0.500869 s : 0.500869 + pz : 0.000056 p : 0.000394 + px : -0.000020 + py : 0.000358 + + + ******************************* + * LOEWDIN POPULATION ANALYSIS * + ******************************* + +----------------------------------------- +LOEWDIN ATOMIC CHARGES AND SPIN DENSITIES +----------------------------------------- + 0 O : 0.113489 0.510295 + 1 H : -0.144265 0.028308 + 2 H : 0.030776 0.461398 + +-------------------------------------------------- +LOEWDIN REDUCED ORBITAL CHARGES AND SPIN DENSITIES +-------------------------------------------------- +CHARGE + 0 O s : 3.567243 s : 3.567243 + pz : 1.172795 p : 4.283142 + px : 1.460575 + py : 1.649772 + dz2 : 0.009161 d : 0.036126 + dxz : 0.000280 + dyz : 0.000014 + dx2y2 : 0.022205 + dxy : 0.004467 + 1 H s : 0.696666 s : 0.696666 + pz : 0.075638 p : 0.447599 + px : 0.248012 + py : 0.123949 + 2 H s : 0.931818 s : 0.931818 + pz : 0.001129 p : 0.037406 + px : 0.002267 + py : 0.034011 + +SPIN + 0 O s : 0.005519 s : 0.005519 + pz : 0.468247 p : 0.503055 + px : 0.011037 + py : 0.023770 + dz2 : 0.000499 d : 0.001721 + dxz : 0.000112 + dyz : 0.000006 + dx2y2 : 0.000971 + dxy : 0.000134 + 1 H s : -0.005717 s : -0.005717 + pz : 0.030199 p : 0.034025 + px : 0.002386 + py : 0.001440 + 2 H s : 0.458016 s : 0.458016 + pz : 0.000451 p : 0.003381 + px : 0.000005 + py : 0.002926 + + + ***************************** + * MAYER POPULATION ANALYSIS * + ***************************** + + NA - Mulliken gross atomic population + ZA - Total nuclear charge + QA - Mulliken gross atomic charge + VA - Mayer's total valence + BVA - Mayer's bonded valence + FA - Mayer's free valence + + ATOM NA ZA QA VA BVA FA + 0 O 8.1787 8.0000 -0.1787 2.2854 0.9115 1.3739 + 1 H 0.8113 1.0000 0.1887 0.9599 0.8983 0.0615 + 2 H 1.0100 1.0000 -0.0100 1.0030 0.0174 0.9856 + + Mayer bond orders larger than 0.100000 +B( 0-O , 1-H ) : 0.8963 + +------------------ +MOLECULAR ORBITALS +------------------ + 0 1 2 3 4 5 + -20.63288 -1.16908 -0.79884 -0.47947 -0.32604 -0.16345 + 2.00000 2.00000 1.97583 1.78017 1.24986 0.96961 + -------- -------- -------- -------- -------- -------- + 0O 1s 1.001296 -0.000791 0.002286 0.000216 -0.000000 0.001196 + 0O 2s 0.001383 0.486095 0.097100 0.001937 -0.000000 0.027364 + 0O 3s -0.006869 0.542758 -0.042785 0.004996 -0.000000 0.041009 + 0O 4s -0.003020 0.063370 -0.034801 0.008471 -0.000000 0.021302 + 0O 1pz 0.000000 -0.000000 0.000000 -0.000000 -0.668835 -0.000000 + 0O 1px -0.000045 -0.176529 0.494973 0.132171 -0.000000 -0.035283 + 0O 1py 0.000011 -0.040803 0.105923 -0.622528 0.000000 0.165184 + 0O 2pz -0.000000 -0.000000 0.000000 -0.000000 -0.447261 -0.000000 + 0O 2px -0.002592 -0.127983 0.220703 0.091910 -0.000000 -0.028768 + 0O 2py -0.000549 -0.028648 0.048347 -0.430693 0.000000 0.118024 + 0O 3pz 0.000000 -0.000000 0.000000 -0.000000 -0.045431 -0.000000 + 0O 3px -0.001073 -0.000984 0.024940 0.015175 -0.000000 -0.007132 + 0O 3py -0.000069 -0.002721 0.005366 -0.055271 0.000000 0.025499 + 0O 1dz2 -0.000169 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-------- + 0O 1s -0.080113 -0.007120 0.001626 0.016010 0.000000 0.013633 + 0O 2s -0.325572 0.001565 0.003547 -0.036958 -0.000000 0.034024 + 0O 3s -0.299440 0.117044 -0.010347 -0.405840 -0.000000 -0.166280 + 0O 4s -0.148905 1.731184 0.271189 -1.684023 -0.000000 -1.671938 + 0O 1pz -0.000000 -0.000000 0.000000 -0.000000 0.154065 -0.000000 + 0O 1px -0.754689 -0.031716 -0.004652 0.045545 0.000000 0.043683 + 0O 1py -0.154699 -0.035638 -0.001574 0.053544 0.000000 -0.134528 + 0O 2pz 0.000000 -0.000000 -0.000000 -0.000000 0.306232 -0.000000 + 0O 2px -0.152853 0.107833 0.028113 -0.012478 -0.000000 -0.053477 + 0O 2py -0.031090 -0.004002 -0.015248 0.086894 0.000000 -0.298759 + 0O 3pz 0.000000 -0.000000 0.000000 0.000000 -1.237886 0.000000 + 0O 3px -0.000212 0.486634 -0.082901 -1.622113 -0.000000 -1.437834 + 0O 3py -0.006014 0.097729 0.333734 -1.005415 -0.000000 1.447352 + 0O 1dz2 0.016814 -0.001589 0.001145 -0.011218 -0.000000 0.000969 + 0O 1dxz -0.000000 0.000000 -0.000000 -0.000000 0.012315 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-0.000000 -0.000000 0.008585 + 0O 1px 0.081964 -0.487338 -0.000000 0.147240 -0.469670 0.000000 + 0O 1py 0.063729 0.050246 0.000000 -0.934150 -0.123954 0.000000 + 0O 2pz 0.000000 0.000000 -1.441572 -0.000000 0.000000 -0.003811 + 0O 2px -0.251663 1.519790 0.000000 -0.112742 1.369166 -0.000000 + 0O 2py -0.227615 0.124665 -0.000000 1.498436 0.260772 -0.000000 + 0O 3pz -0.000000 -0.000000 0.195640 0.000000 -0.000000 0.131256 + 0O 3px 0.096815 0.341787 0.000000 0.176871 0.018728 0.000000 + 0O 3py -0.009876 0.556912 -0.000000 0.131876 0.041991 -0.000000 + 0O 1dz2 0.019203 -0.028740 -0.000000 -0.004092 0.030323 -0.000000 + 0O 1dxz 0.000000 -0.000000 0.000744 0.000000 0.000000 0.000940 + 0O 1dyz 0.000000 0.000000 0.000661 -0.000000 -0.000000 0.001284 + 0O 1dx2y2 -0.008238 0.047820 0.000000 0.007329 -0.068303 -0.000000 + 0O 1dxy 0.012483 0.021251 0.000000 0.001392 -0.024770 0.000000 + 0O 2dz2 -0.593919 0.095127 0.000000 -0.159920 -0.561493 0.000000 + 0O 2dxz -0.000000 0.000000 -0.318042 -0.000000 0.000000 0.006427 + 0O 2dyz -0.000000 -0.000000 -0.058231 -0.000000 -0.000000 0.078049 + 0O 2dx2y2 0.162845 -0.716073 0.000000 -0.290198 0.822055 -0.000000 + 0O 2dxy -0.994012 -0.355988 -0.000000 0.089139 0.325891 -0.000000 + 1H 1s -0.041062 0.169616 0.000000 0.025445 -1.439787 0.000000 + 1H 2s 0.650904 -4.066613 -0.000000 -0.761254 0.122754 0.000000 + 1H 3s 0.029643 -0.301268 0.000000 -0.200694 -0.257483 0.000000 + 1H 1pz -0.000000 -0.000000 -0.001220 0.000000 -0.000000 -0.013765 + 1H 1px -0.059623 0.305447 0.000000 0.038780 -0.130404 0.000000 + 1H 1py -0.035417 0.066586 -0.000000 0.013367 0.054652 0.000000 + 1H 2pz 0.000000 -0.000000 0.546128 -0.000000 0.000000 -0.025830 + 1H 2px -0.623035 1.435440 0.000000 0.256642 -0.294815 0.000000 + 1H 2py 0.819907 0.298383 0.000000 -0.384754 -0.074214 -0.000000 + 2H 1s 0.389872 0.128091 -0.000000 0.258630 -0.017996 0.000000 + 2H 2s -0.902135 -0.546183 0.000000 -0.674961 -0.059022 0.000000 + 2H 3s 0.027801 -0.119308 -0.000000 0.073105 0.013180 0.000000 + 2H 1pz 0.000000 -0.000000 -0.009446 0.000000 0.000000 1.139968 + 2H 1px -0.006633 -0.004193 -0.000000 0.072102 -0.020425 0.000000 + 2H 1py -0.051151 -0.030623 0.000000 -0.158966 0.228282 0.000000 + 2H 2pz 0.000000 0.000000 -0.008867 -0.000000 0.000000 -0.558878 + 2H 2px -0.194654 0.029186 0.000000 -0.056797 -0.037776 -0.000000 + 2H 2py 0.586145 0.320076 -0.000000 0.594986 -0.131699 -0.000000 + 30 31 32 33 34 35 + 1.83461 1.88405 2.01727 2.07967 2.42831 2.78550 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0O 1s -0.000461 -0.129263 -0.000000 -0.057752 0.552922 -0.766496 + 0O 2s -0.002187 -0.305814 -0.000000 -0.129625 1.234265 -1.505819 + 0O 3s 0.013494 0.519024 0.000000 0.216607 -1.606175 4.815919 + 0O 4s 0.076236 -0.633649 0.000000 0.242836 -0.896512 3.485517 + 0O 1pz -0.000000 -0.000000 -0.001195 -0.000000 -0.000000 -0.000000 + 0O 1px 0.010793 0.109916 0.000000 -0.002146 0.551721 0.069046 + 0O 1py 0.043642 -0.079039 -0.000000 -0.052991 0.114168 0.031165 + 0O 2pz 0.000000 0.000000 -0.504177 0.000000 0.000000 -0.000000 + 0O 2px -0.010164 -0.138234 0.000000 0.007061 -0.395924 2.730090 + 0O 2py -0.102017 -0.148333 0.000000 0.529310 -0.075262 0.529431 + 0O 3pz -0.000000 -0.000000 0.117718 -0.000000 -0.000000 0.000000 + 0O 3px 0.197836 0.011167 0.000000 0.183277 -0.138071 1.073064 + 0O 3py -0.048576 -0.269034 -0.000000 -0.129221 0.054650 0.183733 + 0O 1dz2 -0.004886 -0.021412 -0.000000 -0.019081 -0.003610 0.200338 + 0O 1dxz -0.000000 -0.000000 0.070623 -0.000000 0.000000 0.000000 + 0O 1dyz -0.000000 0.000000 0.013662 -0.000000 -0.000000 -0.000000 + 0O 1dx2y2 0.006512 -0.039592 -0.000000 -0.002184 -0.022000 -0.247085 + 0O 1dxy -0.006979 0.010779 -0.000000 -0.077229 -0.009593 -0.100676 + 0O 2dz2 -0.000561 0.095918 -0.000000 -0.073074 -0.046268 -0.691736 + 0O 2dxz 0.000000 0.000000 -0.754139 0.000000 0.000000 -0.000000 + 0O 2dyz -0.000000 0.000000 -0.159904 0.000000 0.000000 0.000000 + 0O 2dx2y2 -0.015447 -0.009176 -0.000000 -0.280235 0.018508 1.128374 + 0O 2dxy -0.004269 -0.269225 0.000000 0.666728 0.042341 0.468122 + 1H 1s 0.040507 0.161684 -0.000000 -0.097848 -0.032545 -2.439522 + 1H 2s -0.134122 -0.059345 -0.000000 -0.308809 1.385315 -5.176499 + 1H 3s 0.007064 -0.086352 -0.000000 -0.107543 0.281464 -0.467802 + 1H 1pz -0.000000 -0.000000 1.354414 -0.000000 -0.000000 0.000000 + 1H 1px 0.023056 -0.052829 0.000000 0.259873 1.127003 1.027295 + 1H 1py -0.026143 0.498218 -0.000000 -1.243326 0.189832 0.249594 + 1H 2pz 0.000000 0.000000 -0.141219 0.000000 0.000000 -0.000000 + 1H 2px -0.038593 0.184623 0.000000 0.022375 -1.086428 1.554426 + 1H 2py 0.192451 -0.155717 0.000000 0.191296 -0.227858 0.316242 + 2H 1s -0.000922 -0.099540 -0.000000 -0.000419 -0.017829 0.015505 + 2H 2s -0.000187 0.338822 -0.000000 -0.084281 -0.055572 -0.013831 + 2H 3s 0.003608 0.268342 0.000000 0.124915 -0.066185 0.080902 + 2H 1pz -0.000000 -0.000000 0.007554 -0.000000 -0.000000 0.000000 + 2H 1px 1.109196 -0.257291 -0.000000 -0.108606 -0.033995 0.043715 + 2H 1py 0.278472 1.020356 0.000000 0.417270 0.056637 -0.120153 + 2H 2pz 0.000000 0.000000 0.011409 0.000000 0.000000 -0.000000 + 2H 2px -0.581524 0.259652 -0.000000 -0.057394 -0.013925 0.002420 + 2H 2py -0.133883 -0.774724 -0.000000 -0.163792 0.010787 -0.040153 + 36 37 38 39 40 + 3.54769 3.62756 3.64130 3.65847 4.07869 + 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- + 0O 1s -0.000000 -0.065203 0.000000 -0.006069 0.294150 + 0O 2s -0.000000 -0.125644 0.000000 -0.011024 0.525401 + 0O 3s 0.000000 0.441108 -0.000000 0.054670 -2.622582 + 0O 4s 0.000000 -0.392590 0.000000 -0.042679 -1.511761 + 0O 1pz -0.002821 -0.000000 -0.028946 -0.000000 0.000000 + 0O 1px 0.000000 0.015849 -0.000000 0.004050 -0.217582 + 0O 1py 0.000000 0.031669 0.000000 -0.018533 -0.039893 + 0O 2pz 0.008039 0.000000 0.112329 0.000000 -0.000000 + 0O 2px 0.000000 0.132208 -0.000000 0.009813 -1.589945 + 0O 2py 0.000000 -0.054209 -0.000000 0.086257 -0.346667 + 0O 3pz -0.032696 0.000000 0.232393 0.000000 -0.000000 + 0O 3px 0.000000 -0.017335 0.000000 -0.062723 -0.236491 + 0O 3py 0.000000 -0.311084 -0.000000 0.225883 -0.149066 + 0O 1dz2 -0.000000 -1.048268 0.000000 -0.088487 0.579558 + 0O 1dxz -0.280595 -0.000000 -1.163754 -0.000000 -0.000000 + 0O 1dyz 1.135597 -0.000000 -0.287220 -0.000000 0.000000 + 0O 1dx2y2 0.000000 -0.544098 -0.000000 0.423449 -1.049441 + 0O 1dxy 0.000000 -0.119304 0.000000 -1.119155 -0.445570 + 0O 2dz2 -0.000000 0.568295 -0.000000 0.050721 0.058520 + 0O 2dxz 0.139134 0.000000 0.667135 0.000000 0.000000 + 0O 2dyz -0.577642 0.000000 0.165439 0.000000 -0.000000 + 0O 2dx2y2 0.000000 0.413179 0.000000 -0.228229 0.024351 + 0O 2dxy 0.000000 0.079667 -0.000000 0.649858 -0.003262 + 1H 1s -0.000000 -0.172661 0.000000 -0.017478 1.625917 + 1H 2s -0.000000 0.005621 0.000000 -0.039821 2.254804 + 1H 3s -0.000000 -0.035578 -0.000000 0.039148 0.140272 + 1H 1pz 0.008200 0.000000 0.154957 0.000000 -0.000000 + 1H 1px 0.000000 0.060302 0.000000 -0.023929 -1.122464 + 1H 1py 0.000000 0.048888 -0.000000 0.166922 -0.233041 + 1H 2pz -0.004491 -0.000000 -0.435356 -0.000000 0.000000 + 1H 2px 0.000000 0.121551 -0.000000 0.113251 -0.813599 + 1H 2py 0.000000 0.062115 0.000000 -0.449569 -0.131328 + 2H 1s 0.000000 -0.072067 0.000000 -0.023904 -0.013827 + 2H 2s -0.000000 0.394091 -0.000000 0.042473 0.108179 + 2H 3s 0.000000 0.062163 0.000000 -0.028875 0.016616 + 2H 1pz -0.026098 0.000000 0.006565 0.000000 -0.000000 + 2H 1px 0.000000 0.008987 0.000000 -0.006738 0.006230 + 2H 1py -0.000000 -0.054034 0.000000 -0.002932 -0.006620 + 2H 2pz 0.092995 -0.000000 -0.021089 -0.000000 0.000000 + 2H 2px 0.000000 0.062992 -0.000000 0.031250 -0.026456 + 2H 2py 0.000000 -0.243307 0.000000 -0.065100 -0.052698 + + + +------------------------------------------------------------- + Forming the transition density ... done in 0.0 sec +------------------------------------------------------------- +Memory for address arrays ... done +Make address arrays ... done +Memory for buffers ... done +Setting up spin-function prototypes ... (MAXOPEN=4) 2 4 6 done +Trivial cases - DOMO's ... done ( 0.0 MB) +Number of open shells ... 2 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Number of open shells ... 4 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Coupling container construction done +Memory for address arrays ... done +Make address arrays ... done +Memory for buffers ... done +Setting up spin-function prototypes ... (MAXOPEN=4) 0 2 4 6 done +Trivial cases - DOMO's ... done ( 0.0 MB) +Number of open shells ... 0 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Number of open shells ... 2 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Number of open shells ... 4 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Coupling container construction done + +-------------- +CASSCF TIMINGS +-------------- + +Total time ... 3.1 sec +Sum of individual times ... 2.7 sec ( 86.8%) + +Calculation of AO operators + F(Core) operator ... 0.0 sec ( 1.1%) + G(Act) operator ... 0.0 sec ( 0.5%) +Calculation of MO transformed quantities + J(MO) operators ... 0.8 sec ( 24.1%) + AO->MO one electron integrals ... 0.0 sec ( 0.0%) +Configuration interaction steps + CI-setup phase ... 0.2 sec ( 7.2%) + CI-solution phase ... 1.7 sec ( 52.8%) + Generation of densities ... 0.0 sec ( 0.2%) +Orbital improvement steps + Orbital gradient ... 0.0 sec ( 0.1%) + O(1) converger ... 0.0 sec ( 0.6%) +CPCM steps + Total CPCM time ... 0.0 sec ( 0.1%) +Properties ... 0.0 sec ( 0.2%) + SOC integral calculation ... 0.0 sec ( 0.0%) + SSC RMEs (incl. integrals) ... 0.0 sec ( 0.0%) + SOC RMEs ... 0.0 sec ( 0.0%) + +Maximum memory used throughout the entire CASSCF-calculation: 30.8 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +------------------------------------------------------------------------------ + ORCA PROPERTY INTEGRAL CALCULATIONS +------------------------------------------------------------------------------ + +GBWName ... ho-h_cas_aDZ_scanSA.gbw +Number of atoms ... 3 +Number of basis functions ... 47 +Max core memory ... 2000 MB + +Dipole integrals ... YES +Quadrupole integrals ... NO +Linear momentum integrals ... NO +Angular momentum integrals ... YES +Higher moments length integrals ... NO +Higher moments velocity integrals ... NO +Kinetic energy integrals ... NO +GIAO right hand sides ... NO +GIAO dipole derivative integrals ... NO +SOC integrals ... NO +EPR diamagnetic integrals (GIAO) ... NO +EPR gauge integrals ... NO +Field gradient integrals ... NO ( 0 nuclei) +Spin-dipole/Fermi contact integrals ... NO ( 0 nuclei) +Contact density integrals ... NO ( 0 nuclei) +Nucleus-orbit integrals ... NO ( 0 nuclei) +Geometric perturbations ... NO ( 3 nuclei) + +Choice of electric origin ... Center of mass +Position of electric origin ... ( -0.1241, -2.2561, -0.0080) +Choice of magnetic origin ... GIAO +Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) + +Calculating integrals ... Electric Dipole (Length) done ( 0.0 sec) +Calculating integrals ... Angular Momentum (ElOri) done ( 0.0 sec) + +Property integrals calculated in 0.0 sec + +Maximum memory used throughout the entire PROPINT-calculation: 3.7 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + ORCA-CASSCF +------------------------------------------------------------------------------- + +Setting up the integral package ... done + + +========================================== +CASSCF UV, CD spectra and dipole moments +========================================== + +---------------------------------------------------------------------------------------------------- + ABSORPTION SPECTRUM VIA TRANSITION ELECTRIC DIPOLE MOMENTS +---------------------------------------------------------------------------------------------------- + Transition Energy Energy Wavelength fosc(D2) D2 DX DY DZ + (eV) (cm-1) (nm) (au**2) (au) (au) (au) +---------------------------------------------------------------------------------------------------- + 0-1A -> 1-1A 0.300030 2419.9 4132.4 0.000000495 0.00007 -0.00000 0.00000 -0.00821 + +------------------------------------------------------------------------------------------ + CD SPECTRUM VIA TRANSITION ELECTRIC DIPOLE MOMENTS +------------------------------------------------------------------------------------------ + Transition Energy Energy Wavelength R MX MY MZ + (eV) (cm-1) (nm) (1e40*cgs) (au) (au) (au) +------------------------------------------------------------------------------------------ + 0-1A -> 1-1A 0.300030 2419.9 4132.4 0.00000 0.47400 0.10154 0.00000 +Calculating Transition_Moments ... + +-------------- +CASSCF TIMINGS +-------------- + +Total time ... 0.2 sec +Sum of individual times ... 0.1 sec ( 53.5%) + +Calculation of AO operators +Calculation of MO transformed quantities +Configuration interaction steps + CI-setup phase ... 0.1 sec ( 53.5%) +Orbital improvement steps + +Maximum memory used throughout the entire CASSCF-calculation: 30.9 MB + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -75.920384633500 +------------------------- -------------------- + + *** OPTIMIZATION RUN DONE *** + + +Storing optimized geometry in ho-h_cas_aDZ_scanSA.009.xyz ... done +Storing optimized geometry and energy in ho-h_cas_aDZ_scanSA.xyzall ... done +Storing actual gbw-file in ho-h_cas_aDZ_scanSA.009.gbw ... done + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +------------------------------------------------------------------------------ + ORCA PROPERTY CALCULATIONS +------------------------------------------------------------------------------ + +GBWName ... ho-h_cas_aDZ_scanSA.gbw +Number of atoms ... 3 +Number of basis functions ... 47 +Max core memory ... 2000 MB + +Electric properties: +Dipole moment ... YES +Quadrupole moment ... NO +Static polarizability (Dipole/Dipole) ... NO +Static polarizability (Dipole/Quad.) ... NO +Static polarizability (Quad./Quad.) ... NO +Static polarizability (Velocity) ... NO + +Atomic electric properties: +Dipole moment ... NO +Quadrupole moment ... NO +Static polarizability ... NO + +Choice of electric origin ... Center of mass +Position of electric origin ... -0.124081 -2.256134 -0.008039 + +General magnetic properties: +Magnetizability ... NO + +EPR properties: +g-Tensor (aka g-matrix) ... NO +Zero-Field splitting spin-orbit ... NO +Zero-field splitting spin-spin ... NO +Hyperfine couplings ... NO ( 0 nuclei) +Quadrupole couplings ... NO ( 0 nuclei) +Contact density ... NO ( 0 nuclei) + +NMR properties: +Chemical shifts ... NO ( 0 nuclei) +Spin-rotation constants ... NO ( 0 nuclei) +Spin-spin couplings ... NO ( 0 nuclei, 0 pairs) + +Choice of magnetic origin ... GIAO +Position of magnetic origin ... 0.000000 0.000000 0.000000 + +Properties with geometric perturbations: +SCF Hessian ... NO +IR spectrum ... NO +VCD spectrum ... NO +X-ray spectroscopy properties: +SCF XES/XAS/RIXS spectra ... NO + + +------------- +DIPOLE MOMENT +------------- + +Method : CASSCF +Type of density : Electron Density +Level : Unrelaxed density +State : -1 +Multiplicity : -1 +Irrep : 0 +Energy : -75.9203846335002055 Eh +Relativity type : +Basis : AO + X Y Z +Electronic contribution: 0.220773639 -1.999471214 0.000000000 +Nuclear contribution : 0.406521504 2.079439653 0.000000000 + ----------------------------------------- +Total Dipole Moment : 0.627295143 0.079968438 0.000000000 + ----------------------------------------- +Magnitude (a.u.) : 0.632371843 +Magnitude (Debye) : 1.607361485 + + + +-------------------- +Rotational spectrum +-------------------- + +Rotational constants in cm-1: 18.577290 3.215182 2.740826 +Rotational constants in MHz : 556933.128471 96388.729837 82167.887351 + +Dipole components along the rotational axes: +x,y,z [a.u.] : 0.065572 -0.628963 0.000000 +x,y,z [Debye]: 0.166672 -1.598697 0.000000 + + + +Dipole moment calculation done in 0.0 sec + +Maximum memory used throughout the entire PROP-calculation: 7.7 MB + + ************************************************************* + * RELAXED SURFACE SCAN STEP 10 * + * * + * Bond ( 2, 0) : 2.14000000 * + ************************************************************* + +Geometry optimization settings: +Update method Update .... BFGS +Choice of coordinates CoordSys .... (2022) Redundant Internals +Initial Hessian InHess .... Almloef's Model +Max. no of cycles MaxIter .... 50 + +Convergence Tolerances: +Energy Change TolE .... 5.0000e-06 Eh +Max. Gradient TolMAXG .... 3.0000e-04 Eh/bohr +RMS Gradient TolRMSG .... 1.0000e-04 Eh/bohr +Max. Displacement TolMAXD .... 4.0000e-03 bohr +RMS Displacement TolRMSD .... 2.0000e-03 bohr +Strict Convergence .... False + +------------------------------------------------------------------------------ + ORCA OPTIMIZATION COORDINATE SETUP +------------------------------------------------------------------------------ + +The optimization will be done in redundant internal coordinates (2022) +Making redundant internal coordinates ... (2022 redundants) done +Evaluating the initial hessian ... (Almloef) done +Evaluating the coordinates ... done +Calculating the B-matrix .... done +Calculating the G-matrix .... done +Diagonalizing the G-matrix .... done +Will constrain atom 0 coordinate 3 +Will constrain atom 1 coordinate 3 +Will constrain atom 2 coordinate 3 +The first mode is .... 3 +The number of degrees of freedom .... 3 +Storing new coordinates .... done + + ----------------------------------------------------------------- + Redundant Internal Coordinates + + + ----------------------------------------------------------------- + Definition Initial Value Approx d2E/dq + ----------------------------------------------------------------- + 1. B(H 1,O 0) 0.9981 0.485779 + 2. B(H 2,O 0) 2.1400 0.003189 C + 3. B(H 2,H 1) 2.4653 0.000336 + 4. A(H 1,O 0,H 2) 96.7479 0.161382 + 5. A(O 0,H 1,H 2) 59.5451 0.124181 + 6. A(O 0,H 2,H 1) 23.7070 0.100279 + ----------------------------------------------------------------- + +Number of atoms .... 3 +Number of degrees of freedom .... 6 + + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 1 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + O -0.118730 -1.227718 -0.004254 + H 0.875867 -1.143924 -0.004254 + H -0.547704 0.868846 -0.004254 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 O 8.0000 0 15.999 -0.224368 -2.320050 -0.008039 + 1 H 1.0000 0 1.008 1.655148 -2.161704 -0.008039 + 2 H 1.0000 0 1.008 -1.035011 1.641882 -0.008039 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + H 1 0 0 0.978507531936 0.00000000 0.00000000 + H 1 2 0 2.346666694305 89.80749212 0.00000000 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + H 1 0 0 1.849111255339 0.00000000 0.00000000 + H 1 2 0 4.434557379831 89.80749212 0.00000000 + +--------------------- +BASIS SET INFORMATION +--------------------- +There are 2 groups of distinct atoms + + Group 1 Type O : 18s5p2d contracted to 4s3p2d pattern {8811/311/11} + Group 2 Type H : 5s2p contracted to 3s2p pattern {311/11} + +Atom 0O basis set group => 1 +Atom 1H basis set group => 2 +Atom 2H basis set group => 2 + +------------------------- +BASIS SET IN INPUT FORMAT +------------------------- + + # Basis set for element : H + NewGTO H + S 3 + 1 13.0100000000 0.0334987264 + 2 1.9620000000 0.2348008012 + 3 0.4446000000 0.8136829579 + S 1 + 1 0.1220000000 1.0000000000 + S 1 + 1 0.0297400000 1.0000000000 + P 1 + 1 0.7270000000 1.0000000000 + P 1 + 1 0.1410000000 1.0000000000 + end; + + # Basis set for element : O + NewGTO O + S 8 + 1 11720.0000000000 0.0007096459 + 2 1759.0000000000 0.0054672723 + 3 400.8000000000 0.0278231186 + 4 113.7000000000 0.1047477397 + 5 37.0300000000 0.2829208464 + 6 13.2700000000 0.4484952387 + 7 5.0250000000 0.2708168852 + 8 1.0130000000 0.0154502916 + S 8 + 1 11720.0000000000 -0.0003144434 + 2 1759.0000000000 -0.0024821377 + 3 400.8000000000 -0.0123163554 + 4 113.7000000000 -0.0505389173 + 5 37.0300000000 -0.1393849033 + 6 13.2700000000 -0.3250774948 + 7 5.0250000000 -0.2298483076 + 8 1.0130000000 1.0953793468 + S 1 + 1 0.3023000000 1.0000000000 + S 1 + 1 0.0789600000 1.0000000000 + P 3 + 1 17.7000000000 0.0626791663 + 2 3.8540000000 0.3335365659 + 3 1.0460000000 0.7412396416 + P 1 + 1 0.2753000000 1.0000000000 + P 1 + 1 0.0685600000 1.0000000000 + D 1 + 1 1.1850000000 1.0000000000 + D 1 + 1 0.3320000000 1.0000000000 + end; + + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA STARTUP CALCULATIONS +------------------------------------------------------------------------------ +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021, v3 2022-2024 +------------------------------------------------------------------------------ + + +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 3 +Number of basis functions ... 47 +Number of shells ... 25 +Maximum angular momentum ... 2 +Integral batch strategy ... SHARK/LIBINT Hybrid +RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) +Printlevel ... 1 +Contraction scheme used ... PARTIAL GENERAL contraction +Prescreening option ... SCHWARTZ + Thresh ... 2.500e-11 + Tcut ... 2.500e-12 + Tpresel ... 2.500e-12 +Coulomb Range Separation ... NOT USED +Exchange Range Separation ... NOT USED +Multipole approximations ... NOT USED +Finite Nucleus Model ... NOT USED +CABS basis ... NOT available +Auxiliary Coulomb fitting basis ... NOT available +Auxiliary J/K fitting basis ... NOT available +Auxiliary Correlation fitting basis ... NOT available +Auxiliary 'external' fitting basis ... NOT available + +Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 25 +Save PGC pre-screening integrals ... done ( 0.0 sec) Dimension = 25 +Calculate PGC overlap integrals ... done ( 0.0 sec) Dimension = 19 +Calculating pre-screening integrals (ORCA) ... done ( 0.1 sec) Dimension = 19 +Check shell pair data ... done ( 0.0 sec) +Shell pair information +Shell pair cut-off parameter TPreSel ... 2.5e-12 +Total number of shell pairs ... 325 +Shell pairs after pre-screening ... 325 +Total number of primitive shell pairs ... 505 +Primitive shell pairs kept ... 486 + la=0 lb=0: 136 shell pairs + la=1 lb=0: 112 shell pairs + la=1 lb=1: 28 shell pairs + la=2 lb=0: 32 shell pairs + la=2 lb=1: 14 shell pairs + la=2 lb=2: 3 shell pairs + +Calculating one electron integrals ... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 6.434270290579 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 3.289e-03 +Time for diagonalization ... 0.000 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.001 sec +Total time needed ... 0.005 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit +Diffuse basis detected: some atoms will have their outermost + angular grid increased by 1. + +Total number of grid points ... 13593 +Total number of batches ... 215 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4531 + +--------------------- +SHARK GRID GENERATION +--------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit +Diffuse basis detected: some atoms will have their outermost + angular grid increased by 1. +Steep s-basis detected: some atoms will have their radial + grid points doubled. + +Total number of grid points ... 20146 +Total number of batches ... 316 +Average number of points per batch ... 63 +Average number of grid points per atom ... 6715 +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 0.3 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 11.4 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + ORCA GUESS + Start orbitals & Density for SCF / CASSCF +------------------------------------------------------------------------------- + +------------ +SCF SETTINGS +------------ +Hamiltonian: + Ab initio Hamiltonian Method .... Hartree-Fock(GTOs) + + +General Settings: + Integral files IntName .... ho-h_cas_aDZ_scanSA + Hartree-Fock type HFTyp .... CASSCF + Total Charge Charge .... 0 + Multiplicity Mult .... 1 + Number of Electrons NEL .... 10 + Basis Dimension Dim .... 41 + Nuclear Repulsion ENuc .... 6.4342702906 Eh + +--------------------- +INITIAL GUESS: MOREAD +--------------------- +Guess MOs are being read from file: ho-h_cas_aDZ_scanSA.gbw +Input Geometry matches current geometry (good) +Input basis set matches current basis set (good) +Occupation numbers will be reassigned to an Aufbau configuration +MOs were renormalized +Gram-Schmidt orthogonalization of all MOs with pivot on actives + ------------------ + INITIAL GUESS DONE ( 0.0 sec) + ------------------ + **** ENERGY FILE WAS UPDATED (ho-h_cas_aDZ_scanSA.en.tmp) **** +Finished Guess after 0.4 sec +Maximum memory used throughout the entire GUESS-calculation: 3.6 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + ORCA-CASSCF +------------------------------------------------------------------------------- + +Setting up the integral package ... Building the CAS space ... done (35 configurations for Mult=3) +Building the CAS space ... done (45 configurations for Mult=1) + +SYSTEM-SPECIFIC SETTINGS: +Number of active electrons ... 6 +Number of active orbitals ... 5 +Total number of electrons ... 10 +Total number of orbitals ... 41 + +Determined orbital ranges: + Internal 0 - 1 ( 2 orbitals) + Active 2 - 6 ( 5 orbitals) + External 7 - 40 ( 34 orbitals) +Number of rotation parameters ... 248 + +CI-STEP: +CI strategy ... General CI +Number of multiplicity blocks ... 2 +BLOCK 0 WEIGHT= 0.5000 + Multiplicity ... 3 + #(Configurations) ... 35 + #(CSFs) ... 45 + #(Roots) ... 1 + ROOT=0 WEIGHT= 0.500000 + +BLOCK 1 WEIGHT= 0.5000 + Multiplicity ... 1 + #(Configurations) ... 45 + #(CSFs) ... 50 + #(Roots) ... 2 + ROOT=0 WEIGHT= 0.250000 + ROOT=1 WEIGHT= 0.250000 + + PrintLevel ... 1 + N(GuessMat) ... 2048 + MaxDim(CI) ... 10 + MaxIter(CI) ... 64 + Energy Tolerance CI ... 2.50e-09 + Residual Tolerance CI ... 2.50e-09 + Shift(CI) ... 1.00e-04 + +INTEGRAL-TRANSFORMATION-STEP: + Algorithm ... EXACT + +ORBITAL-IMPROVEMENT-STEP: + Algorithm ... SuperCI(PT) + Default Parametrization ... CAYLEY + Act-Act rotations ... depends on algorithm used + + Note: SuperCI(PT) will ignore FreezeIE, FreezeAct and FreezeGrad. In general Default settings are encouraged. + In conjunction with ShiftUp, ShiftDn or GradScaling the performance of SuperCI(PT) is less optimal. + + MaxRot ... 2.00e-01 + Max. no of vectors (DIIS) ... 15 + DThresh (cut-off) metric ... 1.00e-06 + Switch step at gradient ... 3.00e-02 + Switch step at iteration ... 50 + Switch step to ... SuperCI(PT) + +SCF-SETTINGS: + Incremental ... on + RIJCOSX approximation ... off + RI-JK approximation ... off + AO integral handling ... DIRECT + Integral Neglect Thresh ... 2.50e-11 + Primitive cutoff TCut ... 2.50e-12 + Energy convergence tolerance ... 2.50e-08 + Orbital gradient convergence ... 2.50e-04 + Max. number of iterations ... 75 + + +FINAL ORBITALS: + Active Orbitals ... natural + Internal Orbitals ... canonical + External Orbitals ... canonical + +------------------ +CAS-SCF ITERATIONS +------------------ + + +MACRO-ITERATION 1: + --- Inactive Energy E0 = -64.28457120 Eh +CI-ITERATION 0: + -75.911666509 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.930716576 0.000000000000 ( 0.00) + -75.909049277 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + + <<<<<<<<<<<<<<<<<>>>>>>>>>>>>>>>>> + +BLOCK 0 MULT= 3 NROOTS= 1 +ROOT 0: E= -75.9116665093 Eh + 0.97584 [ 34]: 22110 + 0.01182 [ 3]: 02112 + 0.00752 [ 29]: 21120 + +BLOCK 1 MULT= 1 NROOTS= 2 +ROOT 0: E= -75.9307165762 Eh + 0.70633 [ 38]: 21210 + 0.25160 [ 44]: 22200 + 0.02317 [ 31]: 20220 + 0.00865 [ 2]: 01212 + 0.00324 [ 25]: 12210 + 0.00292 [ 7]: 02202 +ROOT 1: E= -75.9090492766 Eh 0.590 eV 4755.4 cm**-1 + 0.97091 [ 43]: 22110 + 0.01287 [ 36]: 21120 + 0.01179 [ 5]: 02112 + + <<<<<<<<<<<<<<<<<>>>>>>>>>>>>>>>>> + + E(CAS)= -75.915774718 Eh DE= 0.000000e+00 + --- Energy gap subspaces: Ext-Act = -0.597 Act-Int = 0.384 + N(occ)= 1.97281 1.79927 1.24982 0.94976 0.02834 + ||g|| = 3.459542e-01 Max(G)= 2.780361e-01 Rot=6,0 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.038767865 Max(X)(5,1) = 0.022447164 + --- SFit(Active Orbitals) + +MACRO-ITERATION 2: + --- Inactive Energy E0 = -64.27385914 Eh +CI-ITERATION 0: + -75.915143564 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.933643432 0.000000000000 ( 0.00) + -75.912214712 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.919036318 Eh DE= -3.261600e-03 + --- Energy gap subspaces: Ext-Act = -0.591 Act-Int = 0.376 + N(occ)= 1.97327 1.79886 1.24982 0.95020 0.02785 + ||g|| = 3.761525e-02 Max(G)= -1.381566e-02 Rot=27,2 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.013395012 Max(X)(2,1) = -0.005540742 + --- SFit(Active Orbitals) + +MACRO-ITERATION 3: + --- Inactive Energy E0 = -64.28404617 Eh +CI-ITERATION 0: + -75.915387340 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.933647883 0.000000000000 ( 0.00) + -75.912356837 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.919194850 Eh DE= -1.585322e-04 + --- Energy gap subspaces: Ext-Act = -0.591 Act-Int = 0.383 + N(occ)= 1.97318 1.79870 1.24982 0.95042 0.02787 + ||g|| = 1.179895e-02 Max(G)= 6.884434e-03 Rot=6,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.005556454 Max(X)(27,6) = -0.002718700 + --- SFit(Active Orbitals) + +MACRO-ITERATION 4: + --- Inactive Energy E0 = -64.28783245 Eh +CI-ITERATION 0: + -75.915436470 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.933611057 0.000000000000 ( 0.00) + -75.912388833 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.919218207 Eh DE= -2.335699e-05 + --- Energy gap subspaces: Ext-Act = -0.589 Act-Int = 0.386 + N(occ)= 1.97308 1.79864 1.24982 0.95052 0.02793 + ||g|| = 3.758111e-03 Max(G)= 2.040066e-03 Rot=6,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.003078834 Max(X)(2,1) = -0.002138147 + --- SFit(Active Orbitals) + +MACRO-ITERATION 5: + --- Inactive Energy E0 = -64.29311375 Eh +CI-ITERATION 0: + -75.915445421 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.933593409 0.000000000000 ( 0.00) + -75.912406258 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.919222628 Eh DE= -4.420311e-06 + --- Energy gap subspaces: Ext-Act = -0.587 Act-Int = 0.390 + N(occ)= 1.97297 1.79862 1.24982 0.95058 0.02802 + ||g|| = 1.163743e-03 Max(G)= 5.102014e-04 Rot=6,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.001634683 Max(X)(2,1) = -0.001220716 + --- SFit(Active Orbitals) + +MACRO-ITERATION 6: + --- Inactive Energy E0 = -64.29795433 Eh +CI-ITERATION 0: + -75.915445136 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.933595457 0.000000000000 ( 0.00) + -75.912408769 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.919223624 Eh DE= -9.969452e-07 + --- Energy gap subspaces: Ext-Act = -0.586 Act-Int = 0.393 + N(occ)= 1.97287 1.79860 1.24982 0.95061 0.02809 + ||g|| = 4.454361e-04 Max(G)= 1.353148e-04 Rot=5,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.000462226 Max(X)(2,1) = -0.000314598 + --- SFit(Active Orbitals) + +MACRO-ITERATION 7: + --- Inactive Energy E0 = -64.29912832 Eh +CI-ITERATION 0: + -75.915444184 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.933600356 0.000000000000 ( 0.00) + -75.912406067 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.919223698 Eh DE= -7.306943e-08 + --- Energy gap subspaces: Ext-Act = -0.585 Act-Int = 0.394 + N(occ)= 1.97285 1.79860 1.24982 0.95061 0.02811 + ||g|| = 1.606054e-04 Max(G)= -5.036301e-05 Rot=40,2 + ---- THE CAS-SCF GRADIENT HAS CONVERGED ---- + --- FINALIZING ORBITALS --- + ---- DOING ONE FINAL ITERATION FOR PRINTING ---- + --- Canonicalize Internal Space + --- Canonicalize External Space + +MACRO-ITERATION 8: + --- Inactive Energy E0 = -64.29912832 Eh + --- All densities will be recomputed +CI-ITERATION 0: + -75.915444184 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.933600356 0.000000000000 ( 0.00) + -75.912406067 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.919223698 Eh DE= -9.507062e-12 + --- Energy gap subspaces: Ext-Act = -0.589 Act-Int = 0.393 + N(occ)= 1.97370 1.80039 1.24982 0.94940 0.02668 + ||g|| = 1.606054e-04 Max(G)= -5.283296e-05 Rot=40,2 +-------------- +CASSCF RESULTS +-------------- + +Final CASSCF energy : -75.919223698 Eh -2065.8671 eV + +---------------- +ORBITAL ENERGIES +---------------- + + NO OCC E(Eh) E(eV) + 0 2.0000 -20.636229 -561.5403 + 1 2.0000 -1.176566 -32.0160 + 2 1.9737 -0.783854 -21.3297 + 3 1.8004 -0.488057 -13.2807 + 4 1.2498 -0.327243 -8.9047 + 5 0.9494 -0.147601 -4.0164 + 6 0.0267 0.646202 17.5840 + 7 0.0000 0.057541 1.5658 + 8 0.0000 0.086749 2.3606 + 9 0.0000 0.188162 5.1201 + 10 0.0000 0.192885 5.2487 + 11 0.0000 0.239260 6.5106 + 12 0.0000 0.293072 7.9749 + 13 0.0000 0.322242 8.7686 + 14 0.0000 0.347363 9.4522 + 15 0.0000 0.390912 10.6373 + 16 0.0000 0.454689 12.3727 + 17 0.0000 0.467895 12.7321 + 18 0.0000 0.483677 13.1615 + 19 0.0000 0.774718 21.0811 + 20 0.0000 0.873082 23.7578 + 21 0.0000 1.015643 27.6371 + 22 0.0000 1.094684 29.7879 + 23 0.0000 1.107463 30.1356 + 24 0.0000 1.146438 31.1962 + 25 0.0000 1.253018 34.0963 + 26 0.0000 1.390751 37.8442 + 27 0.0000 1.454544 39.5802 + 28 0.0000 1.632201 44.4145 + 29 0.0000 1.832998 49.8784 + 30 0.0000 1.842933 50.1488 + 31 0.0000 1.949807 53.0570 + 32 0.0000 2.005022 54.5594 + 33 0.0000 2.099670 57.1349 + 34 0.0000 2.388802 65.0026 + 35 0.0000 2.794372 76.0387 + 36 0.0000 3.553920 96.7071 + 37 0.0000 3.636070 98.9425 + 38 0.0000 3.638585 99.0109 + 39 0.0000 3.671985 99.9198 + 40 0.0000 4.049250 110.1857 + + +--------------------------------------------- +CAS-SCF STATES FOR BLOCK 0 MULT= 3 NROOTS= 1 +--------------------------------------------- + +ROOT 0: E= -75.9154441836 Eh + 0.96996 [ 34]: 22110 + 0.01560 [ 29]: 21120 + 0.01182 [ 3]: 02112 + + +--------------------------------------------- +CAS-SCF STATES FOR BLOCK 1 MULT= 1 NROOTS= 2 +--------------------------------------------- + +ROOT 0: E= -75.9336003560 Eh + 0.65230 [ 38]: 21210 + 0.29440 [ 44]: 22200 + 0.03861 [ 31]: 20220 + 0.00797 [ 2]: 01212 + 0.00342 [ 7]: 02202 +ROOT 1: E= -75.9124060669 Eh 0.577 eV 4651.6 cm**-1 + 0.96312 [ 43]: 22110 + 0.02268 [ 36]: 21120 + 0.01177 [ 5]: 02112 + + +----------------------------- +SA-CASSCF TRANSITION ENERGIES +------------------------------ + +LOWEST ROOT (ROOT 0 ,MULT 1) = -75.933600356 Eh -2066.258 eV + +STATE ROOT MULT DE/a.u. DE/eV DE/cm**-1 + 1: 0 3 0.018156 0.494 3984.8 + 2: 1 1 0.021194 0.577 4651.6 + + +-------------- +DENSITY MATRIX +-------------- + + 0 1 2 3 4 + 0 1.973698 -0.000000 -0.000000 -0.000000 0.000000 + 1 -0.000000 1.800392 -0.000000 -0.000000 -0.000000 + 2 -0.000000 -0.000000 1.249824 -0.000000 0.000000 + 3 -0.000000 -0.000000 -0.000000 0.949405 0.000000 + 4 0.000000 -0.000000 0.000000 0.000000 0.026681 +Trace of the electron density: 6.000000 +Extracting Spin-Density from 2-RDM (MULT=3) ... done +Extracting Spin-Density from 2-RDM (MULT=1) ... done + +------------------- +SPIN-DENSITY MATRIX +------------------- + + 0 1 2 3 4 + 0 0.000458 -0.000072 0.000000 0.000755 0.018774 + 1 -0.000072 0.008177 0.000000 -0.062459 0.001281 + 2 0.000000 0.000000 0.498929 0.000000 0.000000 + 3 0.000755 -0.062459 0.000000 0.491798 0.000763 + 4 0.018774 0.001281 0.000000 0.000763 0.000639 +Trace of the spin density: 1.000000 + +----------------- +ENERGY COMPONENTS +----------------- + +One electron energy : -117.211784053 Eh -3189.4948 eV +Two electron energy : 34.858290065 Eh 948.5423 eV +Nuclear repulsion energy : 6.434270291 Eh 175.0854 eV + ---------------- + -75.919223698 + +Kinetic energy : 75.834279501 Eh 2063.5557 eV +Potential energy : -151.753503199 Eh -4129.4228 eV +Virial ratio : -2.001120129 + ---------------- + -75.919223698 + +Core energy : -64.299128321 Eh -1749.6682 eV + + +---------------------------- +LOEWDIN ORBITAL-COMPOSITIONS +---------------------------- + + 0 1 2 3 4 5 + -20.63623 -1.17657 -0.78385 -0.48806 -0.32724 -0.14760 + 2.00000 2.00000 1.97370 1.80039 1.24982 0.94940 + -------- -------- -------- -------- -------- -------- + 0 O s 99.6 76.1 2.4 0.0 0.0 1.5 + 0 O pz 0.0 0.0 0.0 0.0 94.1 0.0 + 0 O px 0.0 8.5 63.3 0.8 0.0 0.3 + 0 O py 0.0 0.2 0.7 86.4 0.0 9.8 + 0 O dz2 0.0 0.0 0.4 0.0 0.0 0.3 + 0 O dx2y2 0.0 0.0 1.0 0.0 0.0 0.6 + 0 O dxy 0.0 0.0 0.0 0.0 0.0 0.1 + 1 H s 0.1 4.3 29.5 0.0 0.0 1.1 + 1 H pz 0.0 0.0 0.0 0.0 5.7 0.0 + 1 H px 0.4 9.2 2.5 0.1 0.0 0.1 + 1 H py 0.0 0.1 0.0 5.9 0.0 0.2 + 2 H s 0.0 0.4 0.0 5.7 0.0 84.4 + 2 H pz 0.0 0.0 0.0 0.0 0.2 0.0 + 2 H px 0.0 0.0 0.1 0.1 0.0 0.0 + 2 H py 0.0 1.1 0.0 1.0 0.0 1.4 + + 6 7 8 9 10 11 + 0.64620 0.05754 0.08675 0.18816 0.19288 0.23926 + 0.02668 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 O s 6.7 0.4 0.6 2.0 0.0 3.8 + 0 O pz 0.0 0.0 0.0 0.0 90.0 0.0 + 0 O px 40.5 0.3 1.7 57.5 0.0 25.6 + 0 O py 0.3 3.0 0.2 28.7 0.0 52.8 + 0 O dz2 2.0 0.1 0.0 1.2 0.0 0.0 + 0 O dxz 0.0 0.0 0.0 0.0 0.2 0.0 + 0 O dx2y2 5.6 0.1 0.1 0.4 0.0 3.2 + 0 O dxy 0.2 0.0 0.0 0.1 0.0 0.0 + 1 H s 34.6 91.5 1.9 2.0 0.0 3.0 + 1 H pz 0.0 0.0 0.0 0.0 3.4 0.0 + 1 H px 9.8 1.4 0.1 0.5 0.0 0.8 + 1 H py 0.1 0.1 0.1 0.8 0.0 3.5 + 2 H s 0.1 2.9 92.9 1.2 0.0 3.9 + 2 H pz 0.0 0.0 0.0 0.0 6.4 0.0 + 2 H px 0.1 0.1 0.3 4.3 0.0 1.7 + 2 H py 0.1 0.2 2.1 1.3 0.0 1.6 + + 12 13 14 15 16 17 + 0.29307 0.32224 0.34736 0.39091 0.45469 0.46790 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 O s 75.8 1.1 0.0 0.0 8.5 1.9 + 0 O pz 0.0 0.0 5.1 7.6 0.0 0.0 + 0 O px 2.2 4.1 0.0 0.0 2.5 2.8 + 0 O py 3.2 2.7 0.0 0.0 2.4 5.4 + 0 O dz2 3.4 0.4 0.0 0.0 1.2 0.2 + 0 O dxz 0.0 0.0 0.1 8.3 0.0 0.0 + 0 O dyz 0.0 0.0 2.3 0.4 0.0 0.0 + 0 O dx2y2 0.1 0.1 0.0 0.0 1.8 0.7 + 0 O dxy 0.1 3.9 0.0 0.0 0.3 2.7 + 1 H s 1.1 0.0 0.0 0.0 0.6 1.2 + 1 H pz 0.0 0.0 2.0 82.9 0.0 0.0 + 1 H px 0.0 0.9 0.0 0.0 5.7 19.1 + 1 H py 0.8 24.7 0.0 0.0 0.4 47.1 + 2 H s 2.4 0.1 0.0 0.0 5.4 0.1 + 2 H pz 0.0 0.0 90.4 0.8 0.0 0.0 + 2 H px 2.2 59.1 0.0 0.0 0.6 18.1 + 2 H py 8.7 2.8 0.0 0.0 70.4 0.7 + + 18 19 20 21 22 23 + 0.48368 0.77472 0.87308 1.01564 1.09468 1.10746 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 O s 3.3 4.3 0.1 0.0 1.3 0.0 + 0 O pz 0.0 0.0 0.0 0.2 0.0 4.8 + 0 O px 2.3 3.1 0.1 0.0 1.0 0.0 + 0 O py 0.2 0.4 1.7 0.0 7.4 0.0 + 0 O dz2 1.3 4.4 9.0 0.0 50.5 0.0 + 0 O dxz 0.0 0.0 0.0 2.1 0.0 79.9 + 0 O dyz 0.0 0.0 0.0 95.5 0.0 1.8 + 0 O dx2y2 0.2 10.3 1.3 0.0 12.2 0.0 + 0 O dxy 1.2 0.1 1.2 0.0 16.4 0.0 + 1 H s 5.2 73.8 0.5 0.0 0.5 0.0 + 1 H pz 0.0 0.0 0.0 0.0 0.0 13.5 + 1 H px 57.4 1.9 0.0 0.0 0.6 0.0 + 1 H py 11.2 0.0 0.1 0.0 3.5 0.0 + 2 H s 1.3 0.8 84.2 0.0 5.0 0.0 + 2 H pz 0.0 0.0 0.0 2.2 0.0 0.0 + 2 H px 12.5 0.3 0.1 0.0 0.5 0.0 + 2 H py 3.7 0.5 1.9 0.0 1.0 0.0 + + 24 25 26 27 28 29 + 1.14644 1.25302 1.39075 1.45454 1.63220 1.83300 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 O s 1.1 3.6 0.0 1.3 25.0 0.0 + 0 O pz 0.0 0.0 94.8 0.0 0.0 0.1 + 0 O px 0.5 30.1 0.0 0.9 29.8 0.0 + 0 O py 0.9 0.7 0.0 81.4 2.7 0.0 + 0 O dz2 14.9 3.3 0.0 0.7 6.3 0.0 + 0 O dxz 0.0 0.0 1.9 0.0 0.0 0.0 + 0 O dx2y2 0.0 44.2 0.0 1.3 8.7 0.0 + 0 O dxy 63.4 1.9 0.0 0.0 0.1 0.0 + 1 H s 0.7 12.7 0.0 0.1 14.0 0.0 + 1 H pz 0.0 0.0 3.2 0.0 0.0 0.1 + 1 H px 0.6 2.5 0.0 0.0 4.0 0.0 + 1 H py 10.4 0.1 0.0 1.7 0.4 0.0 + 2 H s 5.0 0.5 0.0 2.7 0.0 0.0 + 2 H pz 0.0 0.0 0.0 0.0 0.0 99.7 + 2 H px 0.1 0.0 0.0 1.0 0.0 0.0 + 2 H py 2.5 0.5 0.0 8.9 9.1 0.0 + + 30 31 32 33 34 35 + 1.84293 1.94981 2.00502 2.09967 2.38880 2.79437 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 O s 0.0 4.0 0.0 1.6 22.8 42.2 + 0 O pz 0.0 0.0 3.2 0.0 0.0 0.0 + 0 O px 0.2 2.2 0.0 0.5 5.5 10.3 + 0 O py 0.2 1.6 0.0 6.5 0.0 0.0 + 0 O dz2 0.0 0.1 0.0 0.4 0.5 9.5 + 0 O dxz 0.0 0.0 9.6 0.0 0.0 0.0 + 0 O dx2y2 0.0 3.1 0.0 2.4 2.5 18.3 + 0 O dxy 0.1 5.4 0.0 5.1 0.1 0.3 + 1 H s 0.1 1.0 0.0 0.1 0.2 13.6 + 1 H pz 0.0 0.0 87.0 0.0 0.0 0.0 + 1 H px 0.1 0.1 0.0 0.8 68.0 5.0 + 1 H py 2.1 30.0 0.0 54.2 0.2 0.1 + 2 H s 0.0 0.1 0.0 0.2 0.0 0.0 + 2 H pz 0.0 0.0 0.1 0.0 0.0 0.0 + 2 H px 94.6 0.2 0.0 3.6 0.0 0.0 + 2 H py 2.7 52.1 0.0 24.5 0.0 0.6 + + 36 37 38 39 40 + 3.55392 3.63607 3.63858 3.67198 4.04925 + 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- + 0 O s 0.0 0.0 0.4 0.4 8.2 + 0 O pz 0.0 0.2 0.0 0.0 0.0 + 0 O px 0.0 0.0 0.0 0.1 3.4 + 0 O py 0.0 0.0 0.4 0.0 0.1 + 0 O dz2 0.0 0.0 46.8 29.7 13.4 + 0 O dxz 1.6 96.2 0.0 0.0 0.0 + 0 O dyz 98.3 1.6 0.0 0.0 0.0 + 0 O dx2y2 0.0 0.0 20.6 2.6 58.4 + 0 O dxy 0.0 0.0 30.7 65.0 1.7 + 1 H s 0.0 0.0 0.1 0.1 6.3 + 1 H pz 0.0 2.0 0.0 0.0 0.0 + 1 H px 0.0 0.0 0.0 0.0 8.3 + 1 H py 0.0 0.0 0.6 1.5 0.0 + 2 H s 0.0 0.0 0.2 0.2 0.1 + 2 H py 0.0 0.0 0.2 0.4 0.1 + +---------------------------- +LOEWDIN REDUCED ACTIVE MOs +---------------------------- + + 0 1 2 3 4 5 + -20.63623 -1.17657 -0.78385 -0.48806 -0.32724 -0.14760 + 2.00000 2.00000 1.97370 1.80039 1.24982 0.94940 + -------- -------- -------- -------- -------- -------- + 0 O s 99.6 76.1 2.4 0.0 0.0 1.5 + 0 O pz 0.0 0.0 0.0 0.0 94.1 0.0 + 0 O px 0.0 8.5 63.3 0.8 0.0 0.3 + 0 O py 0.0 0.2 0.7 86.4 0.0 9.8 + 1 H s 0.1 4.3 29.5 0.0 0.0 1.1 + 1 H pz 0.0 0.0 0.0 0.0 5.7 0.0 + 1 H px 0.4 9.2 2.5 0.1 0.0 0.1 + 1 H py 0.0 0.1 0.0 5.9 0.0 0.2 + 2 H s 0.0 0.4 0.0 5.7 0.0 84.4 + + 6 7 8 9 10 11 + 0.64620 0.05754 0.08675 0.18816 0.19288 0.23926 + 0.02668 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 O s 6.7 0.4 0.6 2.0 0.0 3.8 + 0 O pz 0.0 0.0 0.0 0.0 90.0 0.0 + 0 O px 40.5 0.3 1.7 57.5 0.0 25.6 + 0 O py 0.3 3.0 0.2 28.7 0.0 52.8 + 0 O dx2y2 5.6 0.1 0.1 0.4 0.0 3.2 + 1 H s 34.6 91.5 1.9 2.0 0.0 3.0 + 1 H px 9.8 1.4 0.1 0.5 0.0 0.8 + 2 H s 0.1 2.9 92.9 1.2 0.0 3.9 + 2 H pz 0.0 0.0 0.0 0.0 6.4 0.0 + +------------------------------------------------------------------------------ + ORCA POPULATION ANALYSIS +------------------------------------------------------------------------------ +Input electron density ... ho-h_cas_aDZ_scanSA.scfp +Input spin density ... ho-h_cas_aDZ_scanSA.scfr +BaseName (.gbw .S,...) ... ho-h_cas_aDZ_scanSA + + ******************************** + * MULLIKEN POPULATION ANALYSIS * + ******************************** + +------------------------------------------ +MULLIKEN ATOMIC CHARGES AND SPIN DENSITIES +------------------------------------------ + 0 O : -0.195646 0.515095 + 1 H : 0.208174 -0.016633 + 2 H : -0.012528 0.501538 +Sum of atomic charges : 0.0000000 +Sum of atomic spin densities: 1.0000000 + +--------------------------------------------------- +MULLIKEN REDUCED ORBITAL CHARGES AND SPIN DENSITIES +--------------------------------------------------- +CHARGE + 0 O s : 3.906640 s : 3.906640 + pz : 1.237104 p : 4.286178 + px : 1.327142 + py : 1.721932 + dz2 : 0.000165 d : 0.002828 + dxz : 0.001224 + dyz : 0.000024 + dx2y2 : -0.000102 + dxy : 0.001518 + 1 H s : 0.723860 s : 0.723860 + pz : 0.011242 p : 0.067966 + px : 0.034435 + py : 0.022288 + 2 H s : 1.008057 s : 1.008057 + pz : 0.000230 p : 0.004471 + px : 0.001046 + py : 0.003194 + +SPIN + 0 O s : 0.000188 s : 0.000188 + pz : 0.493851 p : 0.513912 + px : 0.017767 + py : 0.002294 + dz2 : 0.000154 d : 0.000995 + dxz : 0.000489 + dyz : 0.000009 + dx2y2 : 0.000255 + dxy : 0.000088 + 1 H s : -0.021257 s : -0.021257 + pz : 0.004488 p : 0.004624 + px : 0.000063 + py : 0.000073 + 2 H s : 0.500667 s : 0.500667 + pz : 0.000092 p : 0.000870 + px : -0.000054 + py : 0.000832 + + + ******************************* + * LOEWDIN POPULATION ANALYSIS * + ******************************* + +----------------------------------------- +LOEWDIN ATOMIC CHARGES AND SPIN DENSITIES +----------------------------------------- + 0 O : 0.093101 0.524440 + 1 H : -0.119923 0.026308 + 2 H : 0.026822 0.449252 + +-------------------------------------------------- +LOEWDIN REDUCED ORBITAL CHARGES AND SPIN DENSITIES +-------------------------------------------------- +CHARGE + 0 O s : 3.577069 s : 3.577069 + pz : 1.175643 p : 4.289432 + px : 1.447721 + py : 1.666067 + dz2 : 0.010347 d : 0.040398 + dxz : 0.000280 + dyz : 0.000005 + dx2y2 : 0.027764 + dxy : 0.002002 + 1 H s : 0.690258 s : 0.690258 + pz : 0.071517 p : 0.429665 + px : 0.246101 + py : 0.112047 + 2 H s : 0.912858 s : 0.912858 + pz : 0.002379 p : 0.060320 + px : 0.004202 + py : 0.053739 + +SPIN + 0 O s : 0.008319 s : 0.008319 + pz : 0.469316 p : 0.512190 + px : 0.012290 + py : 0.030583 + dz2 : 0.001145 d : 0.003932 + dxz : 0.000112 + dyz : 0.000002 + dx2y2 : 0.002189 + dxy : 0.000484 + 1 H s : -0.005931 s : -0.005931 + pz : 0.028549 p : 0.032239 + px : 0.002453 + py : 0.001237 + 2 H s : 0.442647 s : 0.442647 + pz : 0.000950 p : 0.006605 + px : 0.000048 + py : 0.005607 + + + ***************************** + * MAYER POPULATION ANALYSIS * + ***************************** + + NA - Mulliken gross atomic population + ZA - Total nuclear charge + QA - Mulliken gross atomic charge + VA - Mayer's total valence + BVA - Mayer's bonded valence + FA - Mayer's free valence + + ATOM NA ZA QA VA BVA FA + 0 O 8.1956 8.0000 -0.1956 2.2653 0.9069 1.3584 + 1 H 0.7918 1.0000 0.2082 0.9461 0.8824 0.0637 + 2 H 1.0125 1.0000 -0.0125 1.0002 0.0258 0.9744 + + Mayer bond orders larger than 0.100000 +B( 0-O , 1-H ) : 0.8818 + +------------------ +MOLECULAR ORBITALS +------------------ + 0 1 2 3 4 5 + -20.63623 -1.17657 -0.78385 -0.48806 -0.32724 -0.14760 + 2.00000 2.00000 1.97370 1.80039 1.24982 0.94940 + -------- -------- -------- -------- -------- -------- + 0O 1s -1.001276 0.000655 -0.002246 0.000450 0.000000 -0.001747 + 0O 2s -0.001365 -0.487652 -0.091484 0.001585 -0.000000 -0.039085 + 0O 3s 0.006856 -0.544955 0.039761 0.005163 -0.000000 -0.061908 + 0O 4s 0.003004 -0.063399 0.029735 0.006808 -0.000000 -0.028710 + 0O 1pz -0.000000 -0.000000 0.000000 0.000000 0.669108 -0.000000 + 0O 1px -0.000016 0.172552 -0.503214 0.061506 -0.000000 0.028546 + 0O 1py -0.000030 0.025475 -0.054084 -0.622996 0.000000 -0.209435 + 0O 2pz 0.000000 -0.000000 0.000000 0.000000 0.447584 -0.000000 + 0O 2px 0.002686 0.124685 -0.232776 0.042508 -0.000000 0.025511 + 0O 2py 0.000245 0.016738 -0.028232 -0.432917 0.000000 -0.151280 + 0O 3pz -0.000000 -0.000000 0.000000 0.000000 0.045419 -0.000000 + 0O 3px 0.001105 0.000427 -0.026265 0.008457 -0.000000 0.009240 + 0O 3py -0.000048 0.003067 -0.004455 -0.056623 0.000000 -0.033296 + 0O 1dz2 0.000162 -0.000565 0.011372 0.000001 0.000000 -0.001500 + 0O 1dxz -0.000000 -0.000000 -0.000000 0.000000 0.011985 -0.000000 + 0O 1dyz 0.000000 0.000000 0.000000 0.000000 0.001333 -0.000000 + 0O 1dx2y2 -0.000043 0.001326 -0.019355 0.002623 -0.000000 -0.001901 + 0O 1dxy -0.000009 0.000486 -0.003704 -0.010575 0.000000 -0.004952 + 0O 2dz2 -0.000152 -0.004676 -0.007552 0.002490 -0.000000 -0.002265 + 0O 2dxz 0.000000 -0.000000 -0.000000 0.000000 0.017714 -0.000000 + 0O 2dyz 0.000000 0.000000 0.000000 0.000000 0.002883 0.000000 + 0O 2dx2y2 0.000348 0.012038 0.014416 0.007154 -0.000000 -0.000804 + 0O 2dxy 0.000052 0.002918 0.001269 -0.014512 0.000000 -0.003880 + 1H 1s 0.000378 -0.018586 -0.451299 0.007078 -0.000000 -0.000674 + 1H 2s -0.005535 0.073739 -0.068508 -0.007212 -0.000000 0.003834 + 1H 3s -0.000534 0.004832 -0.000795 -0.005012 0.000000 -0.003137 + 1H 1pz 0.000000 -0.000000 0.000000 0.000000 0.020100 -0.000000 + 1H 1px -0.000471 0.017595 0.055745 0.001013 -0.000000 0.002586 + 1H 1py -0.000030 0.001898 0.004334 -0.021748 0.000000 -0.007001 + 1H 2pz -0.000000 0.000000 0.000000 0.000000 0.005391 0.000000 + 1H 2px 0.002570 -0.009510 -0.016465 0.004161 -0.000000 0.004488 + 1H 2py 0.000205 -0.000210 -0.001303 -0.010153 0.000000 -0.001317 + 2H 1s 0.000020 -0.006783 0.003656 -0.119420 0.000000 0.577973 + 2H 2s 0.000064 -0.000300 0.001903 -0.074476 0.000000 0.511252 + 2H 3s 0.000207 -0.000710 -0.002870 0.003357 0.000000 0.032560 + 2H 1pz -0.000000 0.000000 0.000000 0.000000 0.001417 0.000000 + 2H 1px 0.000012 0.000056 -0.000524 -0.000700 0.000000 0.000366 + 2H 1py -0.000001 0.001508 -0.001383 0.001568 0.000000 0.005736 + 2H 2pz 0.000000 0.000000 0.000000 -0.000000 0.001201 0.000000 + 2H 2px 0.000082 -0.000603 -0.002660 -0.003073 0.000000 0.007243 + 2H 2py -0.000071 0.002333 -0.002215 -0.000969 0.000000 0.012662 + 6 7 8 9 10 11 + 0.64620 0.05754 0.08675 0.18816 0.19288 0.23926 + 0.02668 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0O 1s -0.074034 -0.006640 0.002118 0.015345 -0.000000 0.016447 + 0O 2s -0.309331 -0.000369 0.003883 -0.036156 0.000000 0.035016 + 0O 3s -0.287063 0.100572 -0.020570 -0.378591 0.000000 -0.217892 + 0O 4s -0.152097 1.710682 0.384722 -1.679992 0.000000 -1.783667 + 0O 1pz -0.000000 0.000000 -0.000000 0.000000 0.155376 0.000000 + 0O 1px -0.759736 -0.033874 -0.004650 0.046984 -0.000000 0.033373 + 0O 1py -0.064027 -0.033477 -0.009072 0.068865 -0.000000 -0.124478 + 0O 2pz 0.000000 -0.000000 0.000000 0.000000 0.313221 0.000000 + 0O 2px -0.149803 0.104937 0.030488 -0.005170 -0.000000 -0.098613 + 0O 2py -0.009573 -0.014865 -0.016935 0.107962 -0.000000 -0.247231 + 0O 3pz 0.000000 0.000000 -0.000000 -0.000000 -1.250946 0.000000 + 0O 3px -0.001905 0.511168 -0.088816 -1.578479 0.000000 -1.623659 + 0O 3py -0.005896 0.040879 0.376321 -1.030739 0.000000 1.564034 + 0O 1dz2 0.015598 -0.001142 0.001139 -0.011854 0.000000 0.001089 + 0O 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+------------------------------------------------------------- +Memory for address arrays ... done +Make address arrays ... done +Memory for buffers ... done +Setting up spin-function prototypes ... (MAXOPEN=4) 2 4 6 done +Trivial cases - DOMO's ... done ( 0.0 MB) +Number of open shells ... 2 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Number of open shells ... 4 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Coupling container construction done +Memory for address arrays ... done +Make address arrays ... done +Memory for buffers ... done +Setting up spin-function prototypes ... (MAXOPEN=4) 0 2 4 6 done +Trivial cases - DOMO's ... done ( 0.0 MB) +Number of open shells ... 0 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Number of open shells ... 2 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Number of open shells ... 4 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Coupling container construction done + +-------------- +CASSCF TIMINGS +-------------- + +Total time ... 4.7 sec +Sum of individual times ... 4.3 sec ( 90.6%) + +Calculation of AO operators + F(Core) operator ... 0.0 sec ( 1.0%) + G(Act) operator ... 0.1 sec ( 2.7%) +Calculation of MO transformed quantities + J(MO) operators ... 2.0 sec ( 41.9%) + AO->MO one electron integrals ... 0.0 sec ( 0.0%) +Configuration interaction steps + CI-setup phase ... 0.2 sec ( 4.2%) + CI-solution phase ... 1.8 sec ( 38.8%) + Generation of densities ... 0.0 sec ( 0.3%) +Orbital improvement steps + Orbital gradient ... 0.0 sec ( 0.1%) + O(1) converger ... 0.1 sec ( 1.1%) +CPCM steps + Total CPCM time ... 0.0 sec ( 0.4%) +Properties ... 0.0 sec ( 0.1%) + SOC integral calculation ... 0.0 sec ( 0.0%) + SSC RMEs (incl. integrals) ... 0.0 sec ( 0.0%) + SOC RMEs ... 0.0 sec ( 0.0%) + +Maximum memory used throughout the entire CASSCF-calculation: 31.1 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +------------------------------------------------------------------------------ + ORCA PROPERTY INTEGRAL CALCULATIONS +------------------------------------------------------------------------------ + +GBWName ... ho-h_cas_aDZ_scanSA.gbw +Number of atoms ... 3 +Number of basis functions ... 47 +Max core memory ... 2000 MB + +Dipole integrals ... YES +Quadrupole integrals ... NO +Linear momentum integrals ... NO +Angular momentum integrals ... YES +Higher moments length integrals ... NO +Higher moments velocity integrals ... NO +Kinetic energy integrals ... NO +GIAO right hand sides ... NO +GIAO dipole derivative integrals ... NO +SOC integrals ... NO +EPR diamagnetic integrals (GIAO) ... NO +EPR gauge integrals ... NO +Field gradient integrals ... NO ( 0 nuclei) +Spin-dipole/Fermi contact integrals ... NO ( 0 nuclei) +Contact density integrals ... NO ( 0 nuclei) +Nucleus-orbit integrals ... NO ( 0 nuclei) +Geometric perturbations ... NO ( 3 nuclei) + +Choice of electric origin ... Center of mass +Position of electric origin ... ( -0.1646, -2.0895, -0.0080) +Choice of magnetic origin ... GIAO +Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) + +Calculating integrals ... Electric Dipole (Length) done ( 0.0 sec) +Calculating integrals ... Angular Momentum (ElOri) done ( 0.0 sec) + +Property integrals calculated in 0.0 sec + +Maximum memory used throughout the entire PROPINT-calculation: 3.7 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + ORCA-CASSCF +------------------------------------------------------------------------------- + +Setting up the integral package ... done + + +========================================== +CASSCF UV, CD spectra and dipole moments +========================================== + +---------------------------------------------------------------------------------------------------- + ABSORPTION SPECTRUM VIA TRANSITION ELECTRIC DIPOLE MOMENTS +---------------------------------------------------------------------------------------------------- + Transition Energy Energy Wavelength fosc(D2) D2 DX DY DZ + (eV) (cm-1) (nm) (au**2) (au) (au) (au) +---------------------------------------------------------------------------------------------------- + 0-1A -> 1-1A 0.576726 4651.6 2149.8 0.000001390 0.00010 -0.00000 0.00000 0.00992 + +------------------------------------------------------------------------------------------ + CD SPECTRUM VIA TRANSITION ELECTRIC DIPOLE MOMENTS +------------------------------------------------------------------------------------------ + Transition Energy Energy Wavelength R MX MY MZ + (eV) (cm-1) (nm) (1e40*cgs) (au) (au) (au) +------------------------------------------------------------------------------------------ + 0-1A -> 1-1A 0.576726 4651.6 2149.8 -0.00000 -0.47089 -0.04915 0.00000 +Calculating Transition_Moments ... + +-------------- +CASSCF TIMINGS +-------------- + +Total time ... 5.6 sec +Sum of individual times ... 0.1 sec ( 1.8%) + +Calculation of AO operators +Calculation of MO transformed quantities +Configuration interaction steps + CI-setup phase ... 0.1 sec ( 1.8%) +Orbital improvement steps + +Maximum memory used throughout the entire CASSCF-calculation: 31.1 MB + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -75.919223697535 +------------------------- -------------------- + + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) +Two-electron gradient (SHARK) ... done ( 0.0 sec) + +WARNING: THERE ARE 3 CONSTRAINED CARTESIAN COORDINATES + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 O : -0.016284637 0.002086586 0.000000000 + 2 H : 0.016087411 0.000607521 0.000000000 + 3 H : 0.000197226 -0.002694107 -0.000000000 + +Difference to translation invariance: + : 0.0000000000 -0.0000000000 0.0000000000 + +Difference to rotation invariance: + : -0.0000000000 0.0000000000 -0.0000029736 + +Norm of the Cartesian gradient ... 0.0231519813 +RMS gradient ... 0.0077173271 +MAX gradient ... 0.0162846369 + +------- +TIMINGS +------- + +Total SCF gradient time .... 0.037 sec + +Densities .... 0.001 sec ( 3.6%) +One electron gradient .... 0.004 sec ( 11.0%) +Two electron gradient .... 0.018 sec ( 49.5%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 11.5 MB +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (2022 redundants) done +Validating the new internal coordinates .... (2022 redundants) done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 3 +Number of internal coordinates .... 6 +Current Energy .... -75.919223698 Eh +Current gradient norm .... 0.023151981 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.300 +Evaluating the initial hessian .... (Almloef) done +Projecting the Hessian .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.999067365 +Lowest eigenvalues of augmented Hessian: + -0.000564236 0.058947994 0.415843523 1000.000000000 1000.000000000 +Length of the computed step .... 0.043219008 +The final length of the internal step .... 0.043219008 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0176440863 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0090108705 RMS(Int)= 0.0176434129 +Imposing constraints: + Iter 0: RMS(Cart)= 0.0000100992 RMS(Int)= 0.0000153829 +CONVERGED +done +Storing new coordinates .... done + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + RMS gradient 0.0060829056 0.0001000000 NO + MAX gradient 0.0140417062 0.0003000000 NO + RMS step 0.0176440863 0.0020000000 NO + MAX step 0.0347950388 0.0040000000 NO + ........................................................ + Max(Bonds) 0.0184 Max(Angles) 0.52 + Max(Dihed) 0.00 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(H 1,O 0) 0.9981 0.014427 -0.0184 0.9797 + 2. B(H 2,O 0) 2.1400 -0.003564 0.0000 2.1400 C + 3. B(H 2,H 1) 2.4653 0.001438 -0.0122 2.4531 + 4. A(H 1,O 0,H 2) 96.75 -0.001606 -0.19 96.56 + 5. A(O 0,H 1,H 2) 59.55 -0.001700 0.52 60.07 + 6. A(O 0,H 2,H 1) 23.71 0.003307 -0.33 23.38 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 7.431 %) +Internal coordinates : 0.000 s ( 0.649 %) +B/P matrices and projection : 0.000 s ( 3.499 %) +Hessian update/contruction : 0.001 s (47.799 %) +Making the step : 0.000 s ( 1.299 %) +Converting the step to Cartesian: 0.000 s ( 1.335 %) +Storing new data : 0.000 s (16.270 %) +Checking convergence : 0.000 s ( 0.036 %) +Final printing : 0.001 s (21.573 %) +Total time : 0.003 s + +Time for energy+gradient : 18.848 s +Time for complete geometry iter : 20.161 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 2 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + O -0.110529 -1.228797 -0.004254 + H 0.865192 -1.140586 -0.004254 + H -0.545232 0.866587 -0.004254 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 O 8.0000 0 15.999 -0.208869 -2.322089 -0.008039 + 1 H 1.0000 0 1.008 1.634977 -2.155395 -0.008039 + 2 H 1.0000 0 1.008 -1.030339 1.637612 -0.008039 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + H 1 0 0 0.979700166368 0.00000000 0.00000000 + H 1 2 0 2.139999961393 96.55437174 0.00000000 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + H 1 0 0 1.851365007792 0.00000000 0.00000000 + H 1 2 0 4.044013853634 96.55437174 0.00000000 + + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021, v3 2022-2024 +------------------------------------------------------------------------------ + + +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 3 +Number of basis functions ... 47 +Number of shells ... 25 +Maximum angular momentum ... 2 +Integral batch strategy ... SHARK/LIBINT Hybrid +RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) +Printlevel ... 1 +Contraction scheme used ... PARTIAL GENERAL contraction +Prescreening option ... SCHWARTZ + Thresh ... 2.500e-11 + Tcut ... 2.500e-12 + Tpresel ... 2.500e-12 +Coulomb Range Separation ... NOT USED +Exchange Range Separation ... NOT USED +Multipole approximations ... NOT USED +Finite Nucleus Model ... NOT USED +CABS basis ... NOT available +Auxiliary Coulomb fitting basis ... NOT available +Auxiliary J/K fitting basis ... NOT available +Auxiliary Correlation fitting basis ... NOT available +Auxiliary 'external' fitting basis ... NOT available + +Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 25 +Save PGC pre-screening integrals ... done ( 0.0 sec) Dimension = 25 +Calculate PGC overlap integrals ... done ( 0.0 sec) Dimension = 19 +Calculating pre-screening integrals (ORCA) ... done ( 0.1 sec) Dimension = 19 +Check shell pair data ... done ( 0.0 sec) +Shell pair information +Shell pair cut-off parameter TPreSel ... 2.5e-12 +Total number of shell pairs ... 325 +Shell pairs after pre-screening ... 325 +Total number of primitive shell pairs ... 505 +Primitive shell pairs kept ... 486 + la=0 lb=0: 136 shell pairs + la=1 lb=0: 112 shell pairs + la=1 lb=1: 28 shell pairs + la=2 lb=0: 32 shell pairs + la=2 lb=1: 14 shell pairs + la=2 lb=2: 3 shell pairs + +Calculating one electron integrals ... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 6.515080248562 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 3.173e-03 +Time for diagonalization ... 0.000 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.001 sec +Total time needed ... 0.005 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit +Diffuse basis detected: some atoms will have their outermost + angular grid increased by 1. + +Total number of grid points ... 13591 +Total number of batches ... 215 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4530 + +--------------------- +SHARK GRID GENERATION +--------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit +Diffuse basis detected: some atoms will have their outermost + angular grid increased by 1. +Steep s-basis detected: some atoms will have their radial + grid points doubled. + +Total number of grid points ... 20144 +Total number of batches ... 316 +Average number of points per batch ... 63 +Average number of grid points per atom ... 6715 +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 0.3 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 11.4 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +Occupation numbers will be reassigned to an Aufbau configuration + **** ENERGY FILE WAS UPDATED (ho-h_cas_aDZ_scanSA.en.tmp) **** +Finished Guess after 0.3 sec +Maximum memory used throughout the entire GUESS-calculation: 3.6 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + ORCA-CASSCF +------------------------------------------------------------------------------- + +Setting up the integral package ... Building the CAS space ... done (35 configurations for Mult=3) +Building the CAS space ... done (45 configurations for Mult=1) + +SYSTEM-SPECIFIC SETTINGS: +Number of active electrons ... 6 +Number of active orbitals ... 5 +Total number of electrons ... 10 +Total number of orbitals ... 41 + +Determined orbital ranges: + Internal 0 - 1 ( 2 orbitals) + Active 2 - 6 ( 5 orbitals) + External 7 - 40 ( 34 orbitals) +Number of rotation parameters ... 248 + +CI-STEP: +CI strategy ... General CI +Number of multiplicity blocks ... 2 +BLOCK 0 WEIGHT= 0.5000 + Multiplicity ... 3 + #(Configurations) ... 35 + #(CSFs) ... 45 + #(Roots) ... 1 + ROOT=0 WEIGHT= 0.500000 + +BLOCK 1 WEIGHT= 0.5000 + Multiplicity ... 1 + #(Configurations) ... 45 + #(CSFs) ... 50 + #(Roots) ... 2 + ROOT=0 WEIGHT= 0.250000 + ROOT=1 WEIGHT= 0.250000 + + PrintLevel ... 1 + N(GuessMat) ... 2048 + MaxDim(CI) ... 10 + MaxIter(CI) ... 64 + Energy Tolerance CI ... 2.50e-09 + Residual Tolerance CI ... 2.50e-09 + Shift(CI) ... 1.00e-04 + +INTEGRAL-TRANSFORMATION-STEP: + Algorithm ... EXACT + +ORBITAL-IMPROVEMENT-STEP: + Algorithm ... SuperCI(PT) + Default Parametrization ... CAYLEY + Act-Act rotations ... depends on algorithm used + + Note: SuperCI(PT) will ignore FreezeIE, FreezeAct and FreezeGrad. In general Default settings are encouraged. + In conjunction with ShiftUp, ShiftDn or GradScaling the performance of SuperCI(PT) is less optimal. + + MaxRot ... 2.00e-01 + Max. no of vectors (DIIS) ... 15 + DThresh (cut-off) metric ... 1.00e-06 + Switch step at gradient ... 3.00e-02 + Switch step at iteration ... 50 + Switch step to ... SuperCI(PT) + +SCF-SETTINGS: + Incremental ... on + RIJCOSX approximation ... off + RI-JK approximation ... off + AO integral handling ... DIRECT + Integral Neglect Thresh ... 2.50e-11 + Primitive cutoff TCut ... 2.50e-12 + Energy convergence tolerance ... 2.50e-08 + Orbital gradient convergence ... 2.50e-04 + Max. number of iterations ... 75 + + +FINAL ORBITALS: + Active Orbitals ... natural + Internal Orbitals ... canonical + External Orbitals ... canonical + +------------------ +CAS-SCF ITERATIONS +------------------ + + +MACRO-ITERATION 1: + --- Inactive Energy E0 = -64.25054519 Eh +CI-ITERATION 0: + -75.914668455 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.932928178 0.000000000000 ( 0.00) + -75.911668230 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + + <<<<<<<<<<<<<<<<<>>>>>>>>>>>>>>>>> + +BLOCK 0 MULT= 3 NROOTS= 1 +ROOT 0: E= -75.9146684552 Eh + 0.97065 [ 34]: 22110 + 0.01591 [ 29]: 21120 + 0.01103 [ 3]: 02112 + +BLOCK 1 MULT= 1 NROOTS= 2 +ROOT 0: E= -75.9329281781 Eh + 0.65186 [ 38]: 21210 + 0.29544 [ 44]: 22200 + 0.03895 [ 31]: 20220 + 0.00744 [ 2]: 01212 + 0.00319 [ 7]: 02202 +ROOT 1: E= -75.9116682303 Eh 0.579 eV 4666.0 cm**-1 + 0.96385 [ 43]: 22110 + 0.02293 [ 36]: 21120 + 0.01098 [ 5]: 02112 + + <<<<<<<<<<<<<<<<<>>>>>>>>>>>>>>>>> + + E(CAS)= -75.918483330 Eh DE= 0.000000e+00 + --- Energy gap subspaces: Ext-Act = -0.612 Act-Int = 0.381 + N(occ)= 1.97548 1.80035 1.24983 0.94946 0.02487 + ||g|| = 2.756808e-01 Max(G)= 2.604045e-01 Rot=6,0 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.017983071 Max(X)(2,1) = -0.012695112 + --- SFit(Active Orbitals) + +MACRO-ITERATION 2: + --- Inactive Energy E0 = -64.26469033 Eh +CI-ITERATION 0: + -75.915670805 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.933830415 0.000000000000 ( 0.00) + -75.912651937 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.919455991 Eh DE= -9.726610e-04 + --- Energy gap subspaces: Ext-Act = -0.615 Act-Int = 0.392 + N(occ)= 1.97530 1.80030 1.24983 0.94951 0.02507 + ||g|| = 2.557007e-02 Max(G)= 1.283206e-02 Rot=6,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.007432376 Max(X)(2,1) = 0.005360479 + --- SFit(Active Orbitals) + +MACRO-ITERATION 3: + --- Inactive Energy E0 = -64.25657558 Eh +CI-ITERATION 0: + -75.915705050 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.933897297 0.000000000000 ( 0.00) + -75.912687153 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.919498637 Eh DE= -4.264654e-05 + --- Energy gap subspaces: Ext-Act = -0.615 Act-Int = 0.387 + N(occ)= 1.97535 1.80035 1.24983 0.94946 0.02502 + ||g|| = 1.355110e-02 Max(G)= 9.130469e-03 Rot=6,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.003375957 Max(X)(2,1) = 0.002576486 + --- SFit(Active Orbitals) + +MACRO-ITERATION 4: + --- Inactive Energy E0 = -64.25181546 Eh +CI-ITERATION 0: + -75.915721277 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.933921369 0.000000000000 ( 0.00) + -75.912701463 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.919516346 Eh DE= -1.770920e-05 + --- Energy gap subspaces: Ext-Act = -0.617 Act-Int = 0.384 + N(occ)= 1.97541 1.80037 1.24983 0.94944 0.02496 + ||g|| = 7.092086e-03 Max(G)= 4.712571e-03 Rot=6,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.002941350 Max(X)(2,1) = 0.002484967 + --- SFit(Active Orbitals) + +MACRO-ITERATION 5: + --- Inactive Energy E0 = -64.24282175 Eh +CI-ITERATION 0: + -75.915731532 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.933931077 0.000000000000 ( 0.00) + -75.912708440 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.919525645 Eh DE= -9.298858e-06 + --- Energy gap subspaces: Ext-Act = -0.620 Act-Int = 0.378 + N(occ)= 1.97553 1.80038 1.24983 0.94943 0.02483 + ||g|| = 2.230583e-03 Max(G)= 1.020604e-03 Rot=6,0 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.001577416 Max(X)(2,1) = 0.001402897 + --- SFit(Active Orbitals) + +MACRO-ITERATION 6: + --- Inactive Energy E0 = -64.23703837 Eh +CI-ITERATION 0: + -75.915732614 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.933931694 0.000000000000 ( 0.00) + -75.912709595 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.919526629 Eh DE= -9.839276e-07 + --- Energy gap subspaces: Ext-Act = -0.622 Act-Int = 0.374 + N(occ)= 1.97560 1.80039 1.24983 0.94942 0.02476 + ||g|| = 6.882916e-04 Max(G)= 3.656992e-04 Rot=6,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.000317280 Max(X)(2,1) = 0.000259638 + --- SFit(Active Orbitals) + +MACRO-ITERATION 7: + --- Inactive Energy E0 = -64.23610860 Eh +CI-ITERATION 0: + -75.915732940 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.933930938 0.000000000000 ( 0.00) + -75.912709926 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.919526686 Eh DE= -5.704749e-08 + --- Energy gap subspaces: Ext-Act = -0.622 Act-Int = 0.373 + N(occ)= 1.97561 1.80039 1.24983 0.94942 0.02475 + ||g|| = 1.989060e-04 Max(G)= 7.601127e-05 Rot=6,1 + ---- THE CAS-SCF GRADIENT HAS CONVERGED ---- + --- FINALIZING ORBITALS --- + ---- DOING ONE FINAL ITERATION FOR PRINTING ---- + --- Canonicalize Internal Space + --- Canonicalize External Space + +MACRO-ITERATION 8: + --- Inactive Energy E0 = -64.23610860 Eh + --- All densities will be recomputed +CI-ITERATION 0: + -75.915732940 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.933930938 0.000000000000 ( 0.00) + -75.912709925 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.919526686 Eh DE= 1.330562e-10 + --- Energy gap subspaces: Ext-Act = -0.622 Act-Int = 0.373 + N(occ)= 1.97562 1.80039 1.24983 0.94942 0.02474 + ||g|| = 1.989060e-04 Max(G)= -7.598699e-05 Rot=6,1 +-------------- +CASSCF RESULTS +-------------- + +Final CASSCF energy : -75.919526686 Eh -2065.8753 eV + + +--------------------------------------------- +CAS-SCF STATES FOR BLOCK 0 MULT= 3 NROOTS= 1 +--------------------------------------------- + +ROOT 0: E= -75.9157329403 Eh + 0.97097 [ 34]: 22110 + 0.01564 [ 29]: 21120 + 0.01096 [ 3]: 02112 + + +--------------------------------------------- +CAS-SCF STATES FOR BLOCK 1 MULT= 1 NROOTS= 2 +--------------------------------------------- + +ROOT 0: E= -75.9339309384 Eh + 0.65327 [ 38]: 21210 + 0.29447 [ 44]: 22200 + 0.03860 [ 31]: 20220 + 0.00739 [ 2]: 01212 + 0.00318 [ 7]: 02202 +ROOT 1: E= -75.9127099255 Eh 0.577 eV 4657.5 cm**-1 + 0.96415 [ 43]: 22110 + 0.02269 [ 36]: 21120 + 0.01091 [ 5]: 02112 + + +----------------------------- +SA-CASSCF TRANSITION ENERGIES +------------------------------ + +LOWEST ROOT (ROOT 0 ,MULT 1) = -75.933930938 Eh -2066.267 eV + +STATE ROOT MULT DE/a.u. DE/eV DE/cm**-1 + 1: 0 3 0.018198 0.495 3994.0 + 2: 1 1 0.021221 0.577 4657.5 + + +-------------- +DENSITY MATRIX +-------------- + + 0 1 2 3 4 + 0 1.975621 0.000000 0.000000 -0.000000 -0.000000 + 1 0.000000 1.800388 0.000000 0.000000 0.000000 + 2 0.000000 0.000000 1.249830 -0.000000 0.000000 + 3 -0.000000 0.000000 -0.000000 0.949423 0.000000 + 4 -0.000000 0.000000 0.000000 0.000000 0.024739 +Trace of the electron density: 6.000000 +Extracting Spin-Density from 2-RDM (MULT=3) ... done +Extracting Spin-Density from 2-RDM (MULT=1) ... done + +------------------- +SPIN-DENSITY MATRIX +------------------- + + 0 1 2 3 4 + 0 0.000420 -0.000073 -0.000000 -0.000746 0.017949 + 1 -0.000073 0.008173 -0.000000 0.062496 0.001215 + 2 -0.000000 -0.000000 0.499015 0.000000 -0.000000 + 3 -0.000746 0.062496 0.000000 0.491803 -0.000759 + 4 0.017949 0.001215 -0.000000 -0.000759 0.000589 +Trace of the spin density: 1.000000 + +----------------- +ENERGY COMPONENTS +----------------- + +One electron energy : -117.356092158 Eh -3193.4216 eV +Two electron energy : 34.921485223 Eh 950.2619 eV +Nuclear repulsion energy : 6.515080249 Eh 177.2843 eV + ---------------- + -75.919526686 + +Kinetic energy : 75.863304873 Eh 2064.3455 eV +Potential energy : -151.782831559 Eh -4130.2208 eV +Virial ratio : -2.000741094 + ---------------- + -75.919526686 + +Core energy : -64.236108600 Eh -1747.9534 eV + + +---------------------------- +LOEWDIN REDUCED ACTIVE MOs +---------------------------- + + 0 1 2 3 4 5 + -20.63483 -1.17216 -0.79934 -0.48867 -0.32786 -0.14782 + 2.00000 2.00000 1.97562 1.80039 1.24983 0.94942 + -------- -------- -------- -------- -------- -------- + 0 O s 99.5 75.3 2.6 0.0 0.0 1.5 + 0 O pz 0.0 0.0 0.0 0.0 93.8 0.0 + 0 O px 0.0 9.0 62.9 0.9 0.0 0.3 + 0 O py 0.0 0.2 0.8 86.0 0.0 9.8 + 1 H s 0.1 4.4 29.6 0.0 0.0 1.1 + 1 H pz 0.0 0.0 0.0 0.0 6.0 0.0 + 1 H px 0.4 9.3 2.5 0.1 0.0 0.1 + 1 H py 0.0 0.1 0.0 6.2 0.0 0.3 + 2 H s 0.0 0.4 0.0 5.7 0.0 84.4 + + 6 7 8 9 10 11 + 0.67918 0.05725 0.08667 0.18801 0.19249 0.23906 + 0.02474 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 O s 6.9 0.4 0.7 1.9 0.0 3.9 + 0 O pz 0.0 0.0 0.0 0.0 90.1 0.0 + 0 O px 40.2 0.4 1.6 57.7 0.0 25.5 + 0 O py 0.3 3.0 0.2 28.7 0.0 52.9 + 0 O dx2y2 5.6 0.1 0.1 0.4 0.0 3.2 + 1 H s 34.3 91.4 1.9 1.9 0.0 3.1 + 1 H px 10.2 1.4 0.1 0.5 0.0 0.8 + 2 H s 0.1 2.9 92.8 1.2 0.0 3.9 + 2 H pz 0.0 0.0 0.0 0.0 6.4 0.0 + + +------------------------------------------------------------- + Forming the transition density ... done in 0.0 sec +------------------------------------------------------------- +Memory for address arrays ... done +Make address arrays ... done +Memory for buffers ... done +Setting up spin-function prototypes ... (MAXOPEN=4) 2 4 6 done +Trivial cases - DOMO's ... done ( 0.0 MB) +Number of open shells ... 2 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Number of open shells ... 4 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Coupling container construction done +Memory for address arrays ... done +Make address arrays ... done +Memory for buffers ... done +Setting up spin-function prototypes ... (MAXOPEN=4) 0 2 4 6 done +Trivial cases - DOMO's ... done ( 0.0 MB) +Number of open shells ... 0 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Number of open shells ... 2 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Number of open shells ... 4 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Coupling container construction done + +-------------- +CASSCF TIMINGS +-------------- + +Total time ... 6.1 sec +Sum of individual times ... 5.7 sec ( 93.5%) + +Calculation of AO operators + F(Core) operator ... 0.1 sec ( 1.0%) + G(Act) operator ... 0.1 sec ( 1.6%) +Calculation of MO transformed quantities + J(MO) operators ... 2.4 sec ( 39.5%) + AO->MO one electron integrals ... 0.0 sec ( 0.0%) +Configuration interaction steps + CI-setup phase ... 0.2 sec ( 3.1%) + CI-solution phase ... 2.9 sec ( 47.2%) + Generation of densities ... 0.0 sec ( 0.4%) +Orbital improvement steps + Orbital gradient ... 0.0 sec ( 0.1%) + O(1) converger ... 0.0 sec ( 0.4%) +CPCM steps + Total CPCM time ... 0.0 sec ( 0.1%) +Properties ... 0.0 sec ( 0.1%) + SOC integral calculation ... 0.0 sec ( 0.0%) + SSC RMEs (incl. integrals) ... 0.0 sec ( 0.0%) + SOC RMEs ... 0.0 sec ( 0.0%) + +Maximum memory used throughout the entire CASSCF-calculation: 31.3 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +------------------------------------------------------------------------------ + ORCA PROPERTY INTEGRAL CALCULATIONS +------------------------------------------------------------------------------ + +GBWName ... ho-h_cas_aDZ_scanSA.gbw +Number of atoms ... 3 +Number of basis functions ... 47 +Max core memory ... 2000 MB + +Dipole integrals ... YES +Quadrupole integrals ... NO +Linear momentum integrals ... NO +Angular momentum integrals ... YES +Higher moments length integrals ... NO +Higher moments velocity integrals ... NO +Kinetic energy integrals ... NO +GIAO right hand sides ... NO +GIAO dipole derivative integrals ... NO +SOC integrals ... NO +EPR diamagnetic integrals (GIAO) ... NO +EPR gauge integrals ... NO +Field gradient integrals ... NO ( 0 nuclei) +Spin-dipole/Fermi contact integrals ... NO ( 0 nuclei) +Contact density integrals ... NO ( 0 nuclei) +Nucleus-orbit integrals ... NO ( 0 nuclei) +Geometric perturbations ... NO ( 3 nuclei) + +Choice of electric origin ... Center of mass +Position of electric origin ... ( -0.1517, -2.0912, -0.0080) +Choice of magnetic origin ... GIAO +Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) + +Calculating integrals ... Electric Dipole (Length) done ( 0.0 sec) +Calculating integrals ... Angular Momentum (ElOri) done ( 0.0 sec) + +Property integrals calculated in 0.0 sec + +Maximum memory used throughout the entire PROPINT-calculation: 3.7 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + ORCA-CASSCF +------------------------------------------------------------------------------- + +Setting up the integral package ... done + + +========================================== +CASSCF UV, CD spectra and dipole moments +========================================== + +---------------------------------------------------------------------------------------------------- + ABSORPTION SPECTRUM VIA TRANSITION ELECTRIC DIPOLE MOMENTS +---------------------------------------------------------------------------------------------------- + Transition Energy Energy Wavelength fosc(D2) D2 DX DY DZ + (eV) (cm-1) (nm) (au**2) (au) (au) (au) +---------------------------------------------------------------------------------------------------- + 0-1A -> 1-1A 0.577453 4657.5 2147.1 0.000001371 0.00010 0.00000 -0.00000 -0.00984 + +------------------------------------------------------------------------------------------ + CD SPECTRUM VIA TRANSITION ELECTRIC DIPOLE MOMENTS +------------------------------------------------------------------------------------------ + Transition Energy Energy Wavelength R MX MY MZ + (eV) (cm-1) (nm) (1e40*cgs) (au) (au) (au) +------------------------------------------------------------------------------------------ + 0-1A -> 1-1A 0.577453 4657.5 2147.1 -0.00000 0.47050 0.05248 -0.00000 +Calculating Transition_Moments ... + +-------------- +CASSCF TIMINGS +-------------- + +Total time ... 0.2 sec +Sum of individual times ... 0.1 sec ( 57.2%) + +Calculation of AO operators +Calculation of MO transformed quantities +Configuration interaction steps + CI-setup phase ... 0.1 sec ( 57.2%) +Orbital improvement steps + +Maximum memory used throughout the entire CASSCF-calculation: 31.3 MB + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -75.919526686132 +------------------------- -------------------- + + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) +Two-electron gradient (SHARK) ... done ( 0.0 sec) + +WARNING: THERE ARE 3 CONSTRAINED CARTESIAN COORDINATES + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 O : -0.000969673 0.003389306 0.000000000 + 2 H : 0.000749976 -0.000671345 0.000000000 + 3 H : 0.000219697 -0.002717961 -0.000000000 + +Difference to translation invariance: + : 0.0000000000 0.0000000000 0.0000000000 + +Difference to rotation invariance: + : -0.0000000000 -0.0000000000 -0.0000000849 + +Norm of the Cartesian gradient ... 0.0045690714 +RMS gradient ... 0.0015230238 +MAX gradient ... 0.0033893065 + +------- +TIMINGS +------- + +Total SCF gradient time .... 0.024 sec + +Densities .... 0.001 sec ( 2.4%) +One electron gradient .... 0.004 sec ( 17.1%) +Two electron gradient .... 0.019 sec ( 77.2%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 11.5 MB +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (2022 redundants) done +Validating the new internal coordinates .... (2022 redundants) done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 3 +Number of internal coordinates .... 6 +Current Energy .... -75.919526686 Eh +Current gradient norm .... 0.004569071 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.300 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.999921676 +Lowest eigenvalues of augmented Hessian: + -0.000008898 0.055571749 0.418821389 968.403104653 1000.000000000 +Length of the computed step .... 0.012516619 +The final length of the internal step .... 0.012516619 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0051098883 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0026557283 RMS(Int)= 0.0051101388 +Imposing constraints: + Iter 0: RMS(Cart)= 0.0000074244 RMS(Int)= 0.0000115710 +CONVERGED +done +Storing new coordinates .... done +The predicted energy change is .... -0.000004450 +Previously predicted energy change .... -0.000282645 +Actually observed energy change .... -0.000302989 +Ratio of predicted to observed change .... 1.071976008 +New trust radius .... 0.450000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0003029886 0.0000050000 NO + RMS gradient 0.0003095145 0.0001000000 NO + MAX gradient 0.0005681654 0.0003000000 NO + RMS step 0.0051098883 0.0020000000 NO + MAX step 0.0099558628 0.0040000000 NO + ........................................................ + Max(Bonds) 0.0053 Max(Angles) 0.32 + Max(Dihed) 0.00 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(H 1,O 0) 0.9797 0.000603 -0.0010 0.9787 + 2. B(H 2,O 0) 2.1400 -0.002339 -0.0000 2.1400 C + 3. B(H 2,H 1) 2.4532 -0.000286 -0.0053 2.4479 + 4. A(H 1,O 0,H 2) 96.55 0.000972 -0.32 96.24 + 5. A(O 0,H 1,H 2) 60.07 -0.001091 0.27 60.34 + 6. A(O 0,H 2,H 1) 23.38 0.000119 0.05 23.42 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 6.497 %) +Internal coordinates : 0.000 s ( 0.440 %) +B/P matrices and projection : 0.000 s ( 3.181 %) +Hessian update/contruction : 0.001 s (48.088 %) +Making the step : 0.000 s ( 1.252 %) +Converting the step to Cartesian: 0.000 s ( 0.880 %) +Storing new data : 0.000 s (16.548 %) +Checking convergence : 0.000 s ( 0.305 %) +Final printing : 0.001 s (22.673 %) +Total time : 0.003 s + +Time for energy+gradient : 14.620 s +Time for complete geometry iter : 15.948 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 3 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + O -0.110662 -1.230429 -0.004254 + H 0.863654 -1.137696 -0.004254 + H -0.543560 0.865329 -0.004254 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 O 8.0000 0 15.999 -0.209121 -2.325173 -0.008039 + 1 H 1.0000 0 1.008 1.632069 -2.149934 -0.008039 + 2 H 1.0000 0 1.008 -1.027180 1.635234 -0.008039 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + H 1 0 0 0.978718842393 0.00000000 0.00000000 + H 1 2 0 2.139999969371 96.23396964 0.00000000 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + H 1 0 0 1.849510574232 0.00000000 0.00000000 + H 1 2 0 4.044013868712 96.23396964 0.00000000 + + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021, v3 2022-2024 +------------------------------------------------------------------------------ + + +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 3 +Number of basis functions ... 47 +Number of shells ... 25 +Maximum angular momentum ... 2 +Integral batch strategy ... SHARK/LIBINT Hybrid +RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) +Printlevel ... 1 +Contraction scheme used ... PARTIAL GENERAL contraction +Prescreening option ... SCHWARTZ + Thresh ... 2.500e-11 + Tcut ... 2.500e-12 + Tpresel ... 2.500e-12 +Coulomb Range Separation ... NOT USED +Exchange Range Separation ... NOT USED +Multipole approximations ... NOT USED +Finite Nucleus Model ... NOT USED +CABS basis ... NOT available +Auxiliary Coulomb fitting basis ... NOT available +Auxiliary J/K fitting basis ... NOT available +Auxiliary Correlation fitting basis ... NOT available +Auxiliary 'external' fitting basis ... NOT available + +Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 25 +Save PGC pre-screening integrals ... done ( 0.0 sec) Dimension = 25 +Calculate PGC overlap integrals ... done ( 0.0 sec) Dimension = 19 +Calculating pre-screening integrals (ORCA) ... done ( 0.1 sec) Dimension = 19 +Check shell pair data ... done ( 0.0 sec) +Shell pair information +Shell pair cut-off parameter TPreSel ... 2.5e-12 +Total number of shell pairs ... 325 +Shell pairs after pre-screening ... 325 +Total number of primitive shell pairs ... 505 +Primitive shell pairs kept ... 486 + la=0 lb=0: 136 shell pairs + la=1 lb=0: 112 shell pairs + la=1 lb=1: 28 shell pairs + la=2 lb=0: 32 shell pairs + la=2 lb=1: 14 shell pairs + la=2 lb=2: 3 shell pairs + +Calculating one electron integrals ... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 6.519874600063 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 3.168e-03 +Time for diagonalization ... 0.000 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.001 sec +Total time needed ... 0.005 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit +Diffuse basis detected: some atoms will have their outermost + angular grid increased by 1. + +Total number of grid points ... 13591 +Total number of batches ... 215 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4530 + +--------------------- +SHARK GRID GENERATION +--------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit +Diffuse basis detected: some atoms will have their outermost + angular grid increased by 1. +Steep s-basis detected: some atoms will have their radial + grid points doubled. + +Total number of grid points ... 20145 +Total number of batches ... 316 +Average number of points per batch ... 63 +Average number of grid points per atom ... 6715 +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 0.3 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 11.4 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +Occupation numbers will be reassigned to an Aufbau configuration + **** ENERGY FILE WAS UPDATED (ho-h_cas_aDZ_scanSA.en.tmp) **** +Finished Guess after 0.3 sec +Maximum memory used throughout the entire GUESS-calculation: 3.6 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + ORCA-CASSCF +------------------------------------------------------------------------------- + +Setting up the integral package ... Building the CAS space ... done (35 configurations for Mult=3) +Building the CAS space ... done (45 configurations for Mult=1) + +SYSTEM-SPECIFIC SETTINGS: +Number of active electrons ... 6 +Number of active orbitals ... 5 +Total number of electrons ... 10 +Total number of orbitals ... 41 + +Determined orbital ranges: + Internal 0 - 1 ( 2 orbitals) + Active 2 - 6 ( 5 orbitals) + External 7 - 40 ( 34 orbitals) +Number of rotation parameters ... 248 + +CI-STEP: +CI strategy ... General CI +Number of multiplicity blocks ... 2 +BLOCK 0 WEIGHT= 0.5000 + Multiplicity ... 3 + #(Configurations) ... 35 + #(CSFs) ... 45 + #(Roots) ... 1 + ROOT=0 WEIGHT= 0.500000 + +BLOCK 1 WEIGHT= 0.5000 + Multiplicity ... 1 + #(Configurations) ... 45 + #(CSFs) ... 50 + #(Roots) ... 2 + ROOT=0 WEIGHT= 0.250000 + ROOT=1 WEIGHT= 0.250000 + + PrintLevel ... 1 + N(GuessMat) ... 2048 + MaxDim(CI) ... 10 + MaxIter(CI) ... 64 + Energy Tolerance CI ... 2.50e-09 + Residual Tolerance CI ... 2.50e-09 + Shift(CI) ... 1.00e-04 + +INTEGRAL-TRANSFORMATION-STEP: + Algorithm ... EXACT + +ORBITAL-IMPROVEMENT-STEP: + Algorithm ... SuperCI(PT) + Default Parametrization ... CAYLEY + Act-Act rotations ... depends on algorithm used + + Note: SuperCI(PT) will ignore FreezeIE, FreezeAct and FreezeGrad. In general Default settings are encouraged. + In conjunction with ShiftUp, ShiftDn or GradScaling the performance of SuperCI(PT) is less optimal. + + MaxRot ... 2.00e-01 + Max. no of vectors (DIIS) ... 15 + DThresh (cut-off) metric ... 1.00e-06 + Switch step at gradient ... 3.00e-02 + Switch step at iteration ... 50 + Switch step to ... SuperCI(PT) + +SCF-SETTINGS: + Incremental ... on + RIJCOSX approximation ... off + RI-JK approximation ... off + AO integral handling ... DIRECT + Integral Neglect Thresh ... 2.50e-11 + Primitive cutoff TCut ... 2.50e-12 + Energy convergence tolerance ... 2.50e-08 + Orbital gradient convergence ... 2.50e-04 + Max. number of iterations ... 75 + + +FINAL ORBITALS: + Active Orbitals ... natural + Internal Orbitals ... canonical + External Orbitals ... canonical + +------------------ +CAS-SCF ITERATIONS +------------------ + + +MACRO-ITERATION 1: + --- Inactive Energy E0 = -64.23298200 Eh +CI-ITERATION 0: + -75.915726361 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.933962984 0.000000000000 ( 0.00) + -75.912703612 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + + <<<<<<<<<<<<<<<<<>>>>>>>>>>>>>>>>> + +BLOCK 0 MULT= 3 NROOTS= 1 +ROOT 0: E= -75.9157263614 Eh + 0.97102 [ 34]: 22110 + 0.01563 [ 29]: 21120 + 0.01092 [ 3]: 02112 + +BLOCK 1 MULT= 1 NROOTS= 2 +ROOT 0: E= -75.9339629844 Eh + 0.65321 [ 38]: 21210 + 0.29459 [ 44]: 22200 + 0.03859 [ 31]: 20220 + 0.00736 [ 2]: 01212 + 0.00316 [ 7]: 02202 +ROOT 1: E= -75.9127036123 Eh 0.578 eV 4665.9 cm**-1 + 0.96421 [ 43]: 22110 + 0.02268 [ 36]: 21120 + 0.01087 [ 5]: 02112 + + <<<<<<<<<<<<<<<<<>>>>>>>>>>>>>>>>> + + E(CAS)= -75.919529830 Eh DE= 0.000000e+00 + --- Energy gap subspaces: Ext-Act = -0.623 Act-Int = 0.372 + N(occ)= 1.97571 1.80042 1.24983 0.94939 0.02465 + ||g|| = 1.582577e-02 Max(G)= -1.414530e-02 Rot=6,0 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.001133749 Max(X)(2,1) = 0.000568852 + --- SFit(Active Orbitals) + +MACRO-ITERATION 2: + --- Inactive Energy E0 = -64.23352556 Eh +CI-ITERATION 0: + -75.915731536 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.933965755 0.000000000000 ( 0.00) + -75.912708187 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.919534254 Eh DE= -4.423911e-06 + --- Energy gap subspaces: Ext-Act = -0.623 Act-Int = 0.373 + N(occ)= 1.97570 1.80043 1.24983 0.94938 0.02466 + ||g|| = 1.694799e-03 Max(G)= -6.722706e-04 Rot=6,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.000567770 Max(X)(2,1) = -0.000309371 + --- SFit(Active Orbitals) + +MACRO-ITERATION 3: + --- Inactive Energy E0 = -64.23300117 Eh +CI-ITERATION 0: + -75.915731035 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.933968397 0.000000000000 ( 0.00) + -75.912707506 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.919534493 Eh DE= -2.394577e-07 + --- Energy gap subspaces: Ext-Act = -0.623 Act-Int = 0.372 + N(occ)= 1.97570 1.80044 1.24983 0.94937 0.02466 + ||g|| = 8.151474e-04 Max(G)= -4.620578e-04 Rot=6,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.000333894 Max(X)(3,1) = -0.000169550 + --- SFit(Active Orbitals) + +MACRO-ITERATION 4: + --- Inactive Energy E0 = -64.23258030 Eh +CI-ITERATION 0: + -75.915730888 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.933969776 0.000000000000 ( 0.00) + -75.912706838 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.919534598 Eh DE= -1.044879e-07 + --- Energy gap subspaces: Ext-Act = -0.623 Act-Int = 0.372 + N(occ)= 1.97571 1.80045 1.24983 0.94936 0.02465 + ||g|| = 2.590268e-04 Max(G)= -1.492972e-04 Rot=6,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.000209248 Max(X)(2,1) = -0.000141530 + --- SFit(Active Orbitals) + +MACRO-ITERATION 5: + --- Inactive Energy E0 = -64.23211534 Eh +CI-ITERATION 0: + -75.915730972 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.933970037 0.000000000000 ( 0.00) + -75.912706509 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.919534622 Eh DE= -2.466459e-08 + --- Energy gap subspaces: Ext-Act = -0.624 Act-Int = 0.372 + N(occ)= 1.97571 1.80046 1.24983 0.94935 0.02465 + ||g|| = 9.629486e-05 Max(G)= -4.547815e-05 Rot=6,0 + ---- THE CAS-SCF ENERGY HAS CONVERGED ---- + ---- THE CAS-SCF GRADIENT HAS CONVERGED ---- + --- FINALIZING ORBITALS --- + ---- DOING ONE FINAL ITERATION FOR PRINTING ---- + --- Canonicalize Internal Space + --- Canonicalize External Space + +MACRO-ITERATION 6: + --- Inactive Energy E0 = -64.23211534 Eh + --- All densities will be recomputed +CI-ITERATION 0: + -75.915730972 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.933970037 0.000000000000 ( 0.00) + -75.912706509 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.919534622 Eh DE= -4.291678e-12 + --- Energy gap subspaces: Ext-Act = -0.624 Act-Int = 0.372 + N(occ)= 1.97571 1.80046 1.24983 0.94935 0.02464 + ||g|| = 9.629488e-05 Max(G)= 4.547997e-05 Rot=6,0 +-------------- +CASSCF RESULTS +-------------- + +Final CASSCF energy : -75.919534622 Eh -2065.8756 eV + + +--------------------------------------------- +CAS-SCF STATES FOR BLOCK 0 MULT= 3 NROOTS= 1 +--------------------------------------------- + +ROOT 0: E= -75.9157309717 Eh + 0.97101 [ 34]: 22110 + 0.01565 [ 29]: 21120 + 0.01092 [ 3]: 02112 + + +--------------------------------------------- +CAS-SCF STATES FOR BLOCK 1 MULT= 1 NROOTS= 2 +--------------------------------------------- + +ROOT 0: E= -75.9339700366 Eh + 0.65290 [ 38]: 21210 + 0.29485 [ 44]: 22200 + 0.03864 [ 31]: 20220 + 0.00736 [ 2]: 01212 + 0.00317 [ 7]: 02202 +ROOT 1: E= -75.9127065095 Eh 0.579 eV 4666.8 cm**-1 + 0.96418 [ 43]: 22110 + 0.02271 [ 36]: 21120 + 0.01086 [ 5]: 02112 + + +----------------------------- +SA-CASSCF TRANSITION ENERGIES +------------------------------ + +LOWEST ROOT (ROOT 0 ,MULT 1) = -75.933970037 Eh -2066.268 eV + +STATE ROOT MULT DE/a.u. DE/eV DE/cm**-1 + 1: 0 3 0.018239 0.496 4003.0 + 2: 1 1 0.021264 0.579 4666.8 + + +-------------- +DENSITY MATRIX +-------------- + + 0 1 2 3 4 + 0 1.975714 -0.000000 -0.000000 -0.000000 0.000000 + 1 -0.000000 1.800460 0.000000 0.000000 0.000000 + 2 -0.000000 0.000000 1.249830 0.000000 -0.000000 + 3 -0.000000 0.000000 0.000000 0.949352 -0.000000 + 4 0.000000 0.000000 -0.000000 -0.000000 0.024645 +Trace of the electron density: 6.000000 +Extracting Spin-Density from 2-RDM (MULT=3) ... done +Extracting Spin-Density from 2-RDM (MULT=1) ... done + +------------------- +SPIN-DENSITY MATRIX +------------------- + + 0 1 2 3 4 + 0 0.000418 0.000073 0.000000 -0.000745 -0.017913 + 1 0.000073 0.008180 -0.000000 -0.062520 0.001225 + 2 0.000000 -0.000000 0.499019 -0.000000 0.000000 + 3 -0.000745 -0.062520 -0.000000 0.491796 0.000769 + 4 -0.017913 0.001225 0.000000 0.000769 0.000587 +Trace of the spin density: 1.000000 + +----------------- +ENERGY COMPONENTS +----------------- + +One electron energy : -117.364562352 Eh -3193.6521 eV +Two electron energy : 34.925153129 Eh 950.3617 eV +Nuclear repulsion energy : 6.519874600 Eh 177.4148 eV + ---------------- + -75.919534622 + +Kinetic energy : 75.864859419 Eh 2064.3878 eV +Potential energy : -151.784394042 Eh -4130.2633 eV +Virial ratio : -2.000720692 + ---------------- + -75.919534622 + +Core energy : -64.232115341 Eh -1747.8447 eV + + +---------------------------- +LOEWDIN REDUCED ACTIVE MOs +---------------------------- + + 0 1 2 3 4 5 + -20.63476 -1.17192 -0.80018 -0.48874 -0.32789 -0.14792 + 2.00000 2.00000 1.97571 1.80046 1.24983 0.94935 + -------- -------- -------- -------- -------- -------- + 0 O s 99.5 75.3 2.6 0.0 0.0 1.5 + 0 O pz 0.0 0.0 0.0 0.0 93.8 0.0 + 0 O px 0.0 9.0 62.8 1.0 0.0 0.3 + 0 O py 0.0 0.2 0.9 85.9 0.0 9.8 + 1 H s 0.1 4.4 29.6 0.0 0.0 1.2 + 1 H pz 0.0 0.0 0.0 0.0 6.0 0.0 + 1 H px 0.4 9.3 2.5 0.1 0.0 0.2 + 1 H py 0.0 0.1 0.0 6.2 0.0 0.3 + 2 H s 0.0 0.4 0.0 5.7 0.0 84.4 + + 6 7 8 9 10 11 + 0.68082 0.05726 0.08664 0.18803 0.19247 0.23907 + 0.02464 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 O s 6.9 0.4 0.7 1.9 0.0 3.9 + 0 O pz 0.0 0.0 0.0 0.0 90.1 0.0 + 0 O px 40.1 0.4 1.7 57.7 0.0 25.5 + 0 O py 0.3 3.0 0.2 28.7 0.0 52.9 + 0 O dx2y2 5.5 0.0 0.1 0.4 0.0 3.2 + 1 H s 34.3 91.4 2.0 1.9 0.0 3.1 + 1 H px 10.2 1.4 0.1 0.5 0.0 0.8 + 2 H s 0.1 2.9 92.8 1.2 0.0 4.0 + 2 H pz 0.0 0.0 0.0 0.0 6.4 0.0 + + +------------------------------------------------------------- + Forming the transition density ... done in 0.0 sec +------------------------------------------------------------- +Memory for address arrays ... done +Make address arrays ... done +Memory for buffers ... done +Setting up spin-function prototypes ... (MAXOPEN=4) 2 4 6 done +Trivial cases - DOMO's ... done ( 0.0 MB) +Number of open shells ... 2 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Number of open shells ... 4 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Coupling container construction done +Memory for address arrays ... done +Make address arrays ... done +Memory for buffers ... done +Setting up spin-function prototypes ... (MAXOPEN=4) 0 2 4 6 done +Trivial cases - DOMO's ... done ( 0.0 MB) +Number of open shells ... 0 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Number of open shells ... 2 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Number of open shells ... 4 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Coupling container construction done + +-------------- +CASSCF TIMINGS +-------------- + +Total time ... 4.3 sec +Sum of individual times ... 3.3 sec ( 75.9%) + +Calculation of AO operators + F(Core) operator ... 0.0 sec ( 1.1%) + G(Act) operator ... 0.0 sec ( 1.0%) +Calculation of MO transformed quantities + J(MO) operators ... 1.5 sec ( 34.6%) + AO->MO one electron integrals ... 0.0 sec ( 0.0%) +Configuration interaction steps + CI-setup phase ... 0.2 sec ( 3.9%) + CI-solution phase ... 1.5 sec ( 33.8%) + Generation of densities ... 0.0 sec ( 0.2%) +Orbital improvement steps + Orbital gradient ... 0.0 sec ( 0.1%) + O(1) converger ... 0.0 sec ( 0.9%) +CPCM steps + Total CPCM time ... 0.0 sec ( 0.2%) +Properties ... 0.0 sec ( 0.2%) + SOC integral calculation ... 0.0 sec ( 0.0%) + SSC RMEs (incl. integrals) ... 0.0 sec ( 0.0%) + SOC RMEs ... 0.0 sec ( 0.0%) + +Maximum memory used throughout the entire CASSCF-calculation: 31.4 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +------------------------------------------------------------------------------ + ORCA PROPERTY INTEGRAL CALCULATIONS +------------------------------------------------------------------------------ + +GBWName ... ho-h_cas_aDZ_scanSA.gbw +Number of atoms ... 3 +Number of basis functions ... 47 +Max core memory ... 2000 MB + +Dipole integrals ... YES +Quadrupole integrals ... NO +Linear momentum integrals ... NO +Angular momentum integrals ... YES +Higher moments length integrals ... NO +Higher moments velocity integrals ... NO +Kinetic energy integrals ... NO +GIAO right hand sides ... NO +GIAO dipole derivative integrals ... NO +SOC integrals ... NO +EPR diamagnetic integrals (GIAO) ... NO +EPR gauge integrals ... NO +Field gradient integrals ... NO ( 0 nuclei) +Spin-dipole/Fermi contact integrals ... NO ( 0 nuclei) +Contact density integrals ... NO ( 0 nuclei) +Nucleus-orbit integrals ... NO ( 0 nuclei) +Geometric perturbations ... NO ( 3 nuclei) + +Choice of electric origin ... Center of mass +Position of electric origin ... ( -0.1519, -2.0938, -0.0080) +Choice of magnetic origin ... GIAO +Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) + +Calculating integrals ... Electric Dipole (Length) done ( 0.0 sec) +Calculating integrals ... Angular Momentum (ElOri) done ( 0.0 sec) + +Property integrals calculated in 0.0 sec + +Maximum memory used throughout the entire PROPINT-calculation: 3.7 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + ORCA-CASSCF +------------------------------------------------------------------------------- + +Setting up the integral package ... done + + +========================================== +CASSCF UV, CD spectra and dipole moments +========================================== + +---------------------------------------------------------------------------------------------------- + ABSORPTION SPECTRUM VIA TRANSITION ELECTRIC DIPOLE MOMENTS +---------------------------------------------------------------------------------------------------- + Transition Energy Energy Wavelength fosc(D2) D2 DX DY DZ + (eV) (cm-1) (nm) (au**2) (au) (au) (au) +---------------------------------------------------------------------------------------------------- + 0-1A -> 1-1A 0.578610 4666.8 2142.8 0.000001422 0.00010 -0.00000 0.00000 0.01002 + +------------------------------------------------------------------------------------------ + CD SPECTRUM VIA TRANSITION ELECTRIC DIPOLE MOMENTS +------------------------------------------------------------------------------------------ + Transition Energy Energy Wavelength R MX MY MZ + (eV) (cm-1) (nm) (1e40*cgs) (au) (au) (au) +------------------------------------------------------------------------------------------ + 0-1A -> 1-1A 0.578610 4666.8 2142.8 -0.00000 -0.47025 -0.05448 0.00000 +Calculating Transition_Moments ... + +-------------- +CASSCF TIMINGS +-------------- + +Total time ... 0.2 sec +Sum of individual times ... 0.1 sec ( 57.1%) + +Calculation of AO operators +Calculation of MO transformed quantities +Configuration interaction steps + CI-setup phase ... 0.1 sec ( 57.1%) +Orbital improvement steps + +Maximum memory used throughout the entire CASSCF-calculation: 31.4 MB + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -75.919534622382 +------------------------- -------------------- + + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) +Two-electron gradient (SHARK) ... done ( 0.0 sec) + +WARNING: THERE ARE 3 CONSTRAINED CARTESIAN COORDINATES + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 O : -0.000109411 0.003421721 0.000000000 + 2 H : -0.000122342 -0.000712055 -0.000000000 + 3 H : 0.000231753 -0.002709666 0.000000000 + +Difference to translation invariance: + : 0.0000000000 0.0000000000 0.0000000000 + +Difference to rotation invariance: + : -0.0000000000 0.0000000000 0.0000092423 + +Norm of the Cartesian gradient ... 0.0044314935 +RMS gradient ... 0.0014771645 +MAX gradient ... 0.0034217211 + +------- +TIMINGS +------- + +Total SCF gradient time .... 0.025 sec + +Densities .... 0.001 sec ( 3.6%) +One electron gradient .... 0.004 sec ( 16.7%) +Two electron gradient .... 0.019 sec ( 76.6%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 11.5 MB +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (2022 redundants) done +Validating the new internal coordinates .... (2022 redundants) done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 3 +Number of internal coordinates .... 6 +Current Energy .... -75.919534622 Eh +Current gradient norm .... 0.004431494 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.450 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.996763594 +Lowest eigenvalues of augmented Hessian: + -0.000048190 0.007360049 0.726767749 454.353631610 999.741810516 +Length of the computed step .... 0.080649687 +The final length of the internal step .... 0.080649687 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0329250967 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0173397278 RMS(Int)= 0.0329297165 +Imposing constraints: + Iter 0: RMS(Cart)= 0.0000074914 RMS(Int)= 0.0000116793 +CONVERGED +done +Storing new coordinates .... done +The predicted energy change is .... -0.000024252 +Previously predicted energy change .... -0.000004450 +Actually observed energy change .... -0.000007936 +Ratio of predicted to observed change .... 1.783561247 +New trust radius .... 0.300000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0000079363 0.0000050000 NO + RMS gradient 0.0003119337 0.0001000000 NO + MAX gradient 0.0004233313 0.0003000000 NO + RMS step 0.0329250967 0.0020000000 NO + MAX step 0.0633540095 0.0040000000 NO + ........................................................ + Max(Bonds) 0.0335 Max(Angles) 2.18 + Max(Dihed) 0.00 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(H 1,O 0) 0.9787 -0.000177 -0.0024 0.9763 + 2. B(H 2,O 0) 2.1400 -0.002250 0.0000 2.1400 C + 3. B(H 2,H 1) 2.4479 -0.000399 -0.0335 2.4144 + 4. A(H 1,O 0,H 2) 96.23 0.001091 -2.18 94.06 + 5. A(O 0,H 1,H 2) 60.35 -0.001035 1.79 62.14 + 6. A(O 0,H 2,H 1) 23.42 -0.000056 0.38 23.80 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 6.987 %) +Internal coordinates : 0.000 s ( 0.571 %) +B/P matrices and projection : 0.000 s ( 3.191 %) +Hessian update/contruction : 0.001 s (47.901 %) +Making the step : 0.000 s ( 2.990 %) +Converting the step to Cartesian: 0.000 s ( 1.344 %) +Storing new data : 0.001 s (17.131 %) +Checking convergence : 0.000 s ( 0.269 %) +Final printing : 0.001 s (19.550 %) +Total time : 0.003 s + +Time for energy+gradient : 12.908 s +Time for complete geometry iter : 14.202 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 4 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + O -0.113284 -1.241415 -0.004254 + H 0.855280 -1.118491 -0.004254 + H -0.532564 0.857110 -0.004254 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 O 8.0000 0 15.999 -0.214077 -2.345934 -0.008039 + 1 H 1.0000 0 1.008 1.616245 -2.113641 -0.008039 + 2 H 1.0000 0 1.008 -1.006399 1.619703 -0.008039 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + H 1 0 0 0.976333609909 0.00000000 0.00000000 + H 1 2 0 2.140000034567 94.06582548 0.00000000 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + H 1 0 0 1.845003138071 0.00000000 0.00000000 + H 1 2 0 4.044013991914 94.06582548 0.00000000 + + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021, v3 2022-2024 +------------------------------------------------------------------------------ + + +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 3 +Number of basis functions ... 47 +Number of shells ... 25 +Maximum angular momentum ... 2 +Integral batch strategy ... SHARK/LIBINT Hybrid +RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) +Printlevel ... 1 +Contraction scheme used ... PARTIAL GENERAL contraction +Prescreening option ... SCHWARTZ + Thresh ... 2.500e-11 + Tcut ... 2.500e-12 + Tpresel ... 2.500e-12 +Coulomb Range Separation ... NOT USED +Exchange Range Separation ... NOT USED +Multipole approximations ... NOT USED +Finite Nucleus Model ... NOT USED +CABS basis ... NOT available +Auxiliary Coulomb fitting basis ... NOT available +Auxiliary J/K fitting basis ... NOT available +Auxiliary Correlation fitting basis ... NOT available +Auxiliary 'external' fitting basis ... NOT available + +Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 25 +Save PGC pre-screening integrals ... done ( 0.0 sec) Dimension = 25 +Calculate PGC overlap integrals ... done ( 0.0 sec) Dimension = 19 +Calculating pre-screening integrals (ORCA) ... done ( 0.1 sec) Dimension = 19 +Check shell pair data ... done ( 0.0 sec) +Shell pair information +Shell pair cut-off parameter TPreSel ... 2.5e-12 +Total number of shell pairs ... 325 +Shell pairs after pre-screening ... 325 +Total number of primitive shell pairs ... 505 +Primitive shell pairs kept ... 486 + la=0 lb=0: 136 shell pairs + la=1 lb=0: 112 shell pairs + la=1 lb=1: 28 shell pairs + la=2 lb=0: 32 shell pairs + la=2 lb=1: 14 shell pairs + la=2 lb=2: 3 shell pairs + +Calculating one electron integrals ... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 6.533448076894 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 3.159e-03 +Time for diagonalization ... 0.001 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.001 sec +Total time needed ... 0.005 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit +Diffuse basis detected: some atoms will have their outermost + angular grid increased by 1. + +Total number of grid points ... 13598 +Total number of batches ... 215 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4533 + +--------------------- +SHARK GRID GENERATION +--------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit +Diffuse basis detected: some atoms will have their outermost + angular grid increased by 1. +Steep s-basis detected: some atoms will have their radial + grid points doubled. + +Total number of grid points ... 20155 +Total number of batches ... 316 +Average number of points per batch ... 63 +Average number of grid points per atom ... 6718 +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 0.3 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 11.4 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +Occupation numbers will be reassigned to an Aufbau configuration + **** ENERGY FILE WAS UPDATED (ho-h_cas_aDZ_scanSA.en.tmp) **** +Finished Guess after 0.3 sec +Maximum memory used throughout the entire GUESS-calculation: 3.6 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + ORCA-CASSCF +------------------------------------------------------------------------------- + +Setting up the integral package ... Building the CAS space ... done (35 configurations for Mult=3) +Building the CAS space ... done (45 configurations for Mult=1) + +SYSTEM-SPECIFIC SETTINGS: +Number of active electrons ... 6 +Number of active orbitals ... 5 +Total number of electrons ... 10 +Total number of orbitals ... 41 + +Determined orbital ranges: + Internal 0 - 1 ( 2 orbitals) + Active 2 - 6 ( 5 orbitals) + External 7 - 40 ( 34 orbitals) +Number of rotation parameters ... 248 + +CI-STEP: +CI strategy ... General CI +Number of multiplicity blocks ... 2 +BLOCK 0 WEIGHT= 0.5000 + Multiplicity ... 3 + #(Configurations) ... 35 + #(CSFs) ... 45 + #(Roots) ... 1 + ROOT=0 WEIGHT= 0.500000 + +BLOCK 1 WEIGHT= 0.5000 + Multiplicity ... 1 + #(Configurations) ... 45 + #(CSFs) ... 50 + #(Roots) ... 2 + ROOT=0 WEIGHT= 0.250000 + ROOT=1 WEIGHT= 0.250000 + + PrintLevel ... 1 + N(GuessMat) ... 2048 + MaxDim(CI) ... 10 + MaxIter(CI) ... 64 + Energy Tolerance CI ... 2.50e-09 + Residual Tolerance CI ... 2.50e-09 + Shift(CI) ... 1.00e-04 + +INTEGRAL-TRANSFORMATION-STEP: + Algorithm ... EXACT + +ORBITAL-IMPROVEMENT-STEP: + Algorithm ... SuperCI(PT) + Default Parametrization ... CAYLEY + Act-Act rotations ... depends on algorithm used + + Note: SuperCI(PT) will ignore FreezeIE, FreezeAct and FreezeGrad. In general Default settings are encouraged. + In conjunction with ShiftUp, ShiftDn or GradScaling the performance of SuperCI(PT) is less optimal. + + MaxRot ... 2.00e-01 + Max. no of vectors (DIIS) ... 15 + DThresh (cut-off) metric ... 1.00e-06 + Switch step at gradient ... 3.00e-02 + Switch step at iteration ... 50 + Switch step to ... SuperCI(PT) + +SCF-SETTINGS: + Incremental ... on + RIJCOSX approximation ... off + RI-JK approximation ... off + AO integral handling ... DIRECT + Integral Neglect Thresh ... 2.50e-11 + Primitive cutoff TCut ... 2.50e-12 + Energy convergence tolerance ... 2.50e-08 + Orbital gradient convergence ... 2.50e-04 + Max. number of iterations ... 75 + + +FINAL ORBITALS: + Active Orbitals ... natural + Internal Orbitals ... canonical + External Orbitals ... canonical + +------------------ +CAS-SCF ITERATIONS +------------------ + + +MACRO-ITERATION 1: + --- Inactive Energy E0 = -64.22214579 Eh +CI-ITERATION 0: + -75.915612983 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.934066237 0.000000000000 ( 0.00) + -75.912581585 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + + <<<<<<<<<<<<<<<<<>>>>>>>>>>>>>>>>> + +BLOCK 0 MULT= 3 NROOTS= 1 +ROOT 0: E= -75.9156129831 Eh + 0.97113 [ 34]: 22110 + 0.01554 [ 29]: 21120 + 0.01082 [ 3]: 02112 + +BLOCK 1 MULT= 1 NROOTS= 2 +ROOT 0: E= -75.9340662371 Eh + 0.65252 [ 38]: 21210 + 0.29532 [ 44]: 22200 + 0.03848 [ 31]: 20220 + 0.00729 [ 2]: 01212 + 0.00314 [ 7]: 02202 +ROOT 1: E= -75.9125815845 Eh 0.585 eV 4715.3 cm**-1 + 0.96430 [ 43]: 22110 + 0.02258 [ 36]: 21120 + 0.01077 [ 5]: 02112 + + <<<<<<<<<<<<<<<<<>>>>>>>>>>>>>>>>> + + E(CAS)= -75.919468447 Eh DE= 0.000000e+00 + --- Energy gap subspaces: Ext-Act = -0.626 Act-Int = 0.370 + N(occ)= 1.97590 1.80062 1.24983 0.94912 0.02453 + ||g|| = 5.038822e-02 Max(G)= 3.369805e-02 Rot=6,0 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.005433973 Max(X)(3,1) = 0.002576382 + --- SFit(Active Orbitals) + +MACRO-ITERATION 2: + --- Inactive Energy E0 = -64.22364236 Eh +CI-ITERATION 0: + -75.915704260 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.934160208 0.000000000000 ( 0.00) + -75.912673465 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.919560548 Eh DE= -9.210114e-05 + --- Energy gap subspaces: Ext-Act = -0.627 Act-Int = 0.371 + N(occ)= 1.97587 1.80072 1.24983 0.94904 0.02454 + ||g|| = 7.549473e-03 Max(G)= -3.502442e-03 Rot=27,2 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.002905100 Max(X)(3,1) = 0.001590243 + --- SFit(Active Orbitals) + +MACRO-ITERATION 3: + --- Inactive Energy E0 = -64.22215428 Eh +CI-ITERATION 0: + -75.915706795 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.934181804 0.000000000000 ( 0.00) + -75.912674306 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.919567425 Eh DE= -6.876575e-06 + --- Energy gap subspaces: Ext-Act = -0.627 Act-Int = 0.371 + N(occ)= 1.97587 1.80080 1.24983 0.94898 0.02453 + ||g|| = 2.514174e-03 Max(G)= -1.019324e-03 Rot=27,2 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.001633040 Max(X)(3,1) = 0.001024266 + --- SFit(Active Orbitals) + +MACRO-ITERATION 4: + --- Inactive Energy E0 = -64.22119618 Eh +CI-ITERATION 0: + -75.915707165 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.934191662 0.000000000000 ( 0.00) + -75.912671077 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.919569267 Eh DE= -1.842774e-06 + --- Energy gap subspaces: Ext-Act = -0.627 Act-Int = 0.370 + N(occ)= 1.97587 1.80087 1.24983 0.94892 0.02452 + ||g|| = 6.778371e-04 Max(G)= 2.296869e-04 Rot=27,2 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.000640874 Max(X)(3,1) = 0.000425286 + --- SFit(Active Orbitals) + +MACRO-ITERATION 5: + --- Inactive Energy E0 = -64.22047867 Eh +CI-ITERATION 0: + -75.915707628 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.934192203 0.000000000000 ( 0.00) + -75.912670426 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.919569471 Eh DE= -2.038163e-07 + --- Energy gap subspaces: Ext-Act = -0.627 Act-Int = 0.370 + N(occ)= 1.97587 1.80089 1.24983 0.94890 0.02451 + ||g|| = 2.969446e-04 Max(G)= 1.147418e-04 Rot=27,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.000306261 Max(X)(3,1) = 0.000203221 + --- SFit(Active Orbitals) + +MACRO-ITERATION 6: + --- Inactive Energy E0 = -64.21995019 Eh +CI-ITERATION 0: + -75.915708044 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.934191360 0.000000000000 ( 0.00) + -75.912670665 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.919569528 Eh DE= -5.714293e-08 + --- Energy gap subspaces: Ext-Act = -0.628 Act-Int = 0.369 + N(occ)= 1.97588 1.80090 1.24983 0.94889 0.02450 + ||g|| = 8.840259e-05 Max(G)= -2.507526e-05 Rot=11,2 + ---- THE CAS-SCF GRADIENT HAS CONVERGED ---- + --- FINALIZING ORBITALS --- + ---- DOING ONE FINAL ITERATION FOR PRINTING ---- + --- Canonicalize Internal Space + --- Canonicalize External Space + +MACRO-ITERATION 7: + --- Inactive Energy E0 = -64.21995019 Eh + --- All densities will be recomputed +CI-ITERATION 0: + -75.915708044 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.934191360 0.000000000000 ( 0.00) + -75.912670665 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.919569528 Eh DE= 1.413980e-11 + --- Energy gap subspaces: Ext-Act = -0.628 Act-Int = 0.369 + N(occ)= 1.97594 1.80093 1.24983 0.94889 0.02442 + ||g|| = 8.840259e-05 Max(G)= -2.436631e-05 Rot=11,2 +-------------- +CASSCF RESULTS +-------------- + +Final CASSCF energy : -75.919569528 Eh -2065.8765 eV + + +--------------------------------------------- +CAS-SCF STATES FOR BLOCK 0 MULT= 3 NROOTS= 1 +--------------------------------------------- + +ROOT 0: E= -75.9157080442 Eh + 0.97104 [ 34]: 22110 + 0.01572 [ 29]: 21120 + 0.01080 [ 3]: 02112 + + +--------------------------------------------- +CAS-SCF STATES FOR BLOCK 1 MULT= 1 NROOTS= 2 +--------------------------------------------- + +ROOT 0: E= -75.9341913599 Eh + 0.65030 [ 38]: 21210 + 0.29733 [ 44]: 22200 + 0.03888 [ 31]: 20220 + 0.00725 [ 2]: 01212 + 0.00316 [ 7]: 02202 +ROOT 1: E= -75.9126706654 Eh 0.586 eV 4723.2 cm**-1 + 0.96412 [ 43]: 22110 + 0.02288 [ 36]: 21120 + 0.01075 [ 5]: 02112 + + +----------------------------- +SA-CASSCF TRANSITION ENERGIES +------------------------------ + +LOWEST ROOT (ROOT 0 ,MULT 1) = -75.934191360 Eh -2066.274 eV + +STATE ROOT MULT DE/a.u. DE/eV DE/cm**-1 + 1: 0 3 0.018483 0.503 4056.6 + 2: 1 1 0.021521 0.586 4723.2 + + +-------------- +DENSITY MATRIX +-------------- + + 0 1 2 3 4 + 0 1.975938 0.000000 -0.000000 -0.000000 0.000000 + 1 0.000000 1.800929 0.000000 -0.000000 -0.000000 + 2 -0.000000 0.000000 1.249829 -0.000000 -0.000000 + 3 -0.000000 -0.000000 -0.000000 0.948885 -0.000000 + 4 0.000000 -0.000000 -0.000000 -0.000000 0.024419 +Trace of the electron density: 6.000000 +Extracting Spin-Density from 2-RDM (MULT=3) ... done +Extracting Spin-Density from 2-RDM (MULT=1) ... done + +------------------- +SPIN-DENSITY MATRIX +------------------- + + 0 1 2 3 4 + 0 0.000412 -0.000071 -0.000000 -0.000747 -0.017839 + 1 -0.000071 0.008224 -0.000000 0.062657 -0.001328 + 2 -0.000000 -0.000000 0.499030 0.000000 -0.000000 + 3 -0.000747 0.062657 0.000000 0.491751 0.000841 + 4 -0.017839 -0.001328 -0.000000 0.000841 0.000584 +Trace of the spin density: 1.000000 + +----------------- +ENERGY COMPONENTS +----------------- + +One electron energy : -117.388444998 Eh -3194.3020 eV +Two electron energy : 34.935427393 Eh 950.6413 eV +Nuclear repulsion energy : 6.533448077 Eh 177.7842 eV + ---------------- + -75.919569528 + +Kinetic energy : 75.868559395 Eh 2064.4885 eV +Potential energy : -151.788128924 Eh -4130.3650 eV +Virial ratio : -2.000672349 + ---------------- + -75.919569528 + +Core energy : -64.219950185 Eh -1747.5137 eV + + +---------------------------- +LOEWDIN REDUCED ACTIVE MOs +---------------------------- + + 0 1 2 3 4 5 + -20.63462 -1.17141 -0.80210 -0.48900 -0.32798 -0.14859 + 2.00000 2.00000 1.97594 1.80093 1.24983 0.94889 + -------- -------- -------- -------- -------- -------- + 0 O s 99.5 75.2 2.6 0.0 0.0 1.5 + 0 O pz 0.0 0.0 0.0 0.0 93.7 0.0 + 0 O px 0.0 9.0 62.3 1.6 0.0 0.3 + 0 O py 0.0 0.3 1.3 85.1 0.0 9.8 + 1 H s 0.1 4.5 29.6 0.0 0.0 1.2 + 1 H pz 0.0 0.0 0.0 0.0 6.1 0.0 + 1 H px 0.4 9.3 2.5 0.1 0.0 0.2 + 1 H py 0.0 0.2 0.0 6.3 0.0 0.3 + 2 H s 0.0 0.4 0.0 5.7 0.0 84.3 + + 6 7 8 9 10 11 + 0.68514 0.05739 0.08641 0.18817 0.19243 0.23920 + 0.02442 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 O s 6.9 0.4 0.7 2.0 0.0 3.9 + 0 O pz 0.0 0.0 0.0 0.0 90.1 0.0 + 0 O px 39.8 0.4 1.7 57.9 0.0 25.7 + 0 O py 0.6 3.1 0.3 28.6 0.0 53.1 + 0 O dx2y2 5.4 0.0 0.1 0.4 0.0 3.1 + 1 H s 34.2 91.2 2.0 2.0 0.0 3.1 + 1 H px 10.2 1.4 0.1 0.5 0.0 0.7 + 2 H s 0.1 3.1 92.6 1.2 0.0 4.0 + 2 H pz 0.0 0.0 0.0 0.0 6.4 0.0 + + +------------------------------------------------------------- + Forming the transition density ... done in 0.0 sec +------------------------------------------------------------- +Memory for address arrays ... done +Make address arrays ... done +Memory for buffers ... done +Setting up spin-function prototypes ... (MAXOPEN=4) 2 4 6 done +Trivial cases - DOMO's ... done ( 0.0 MB) +Number of open shells ... 2 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Number of open shells ... 4 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Coupling container construction done +Memory for address arrays ... done +Make address arrays ... done +Memory for buffers ... done +Setting up spin-function prototypes ... (MAXOPEN=4) 0 2 4 6 done +Trivial cases - DOMO's ... done ( 0.0 MB) +Number of open shells ... 0 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Number of open shells ... 2 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Number of open shells ... 4 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Coupling container construction done + +-------------- +CASSCF TIMINGS +-------------- + +Total time ... 4.1 sec +Sum of individual times ... 3.8 sec ( 91.8%) + +Calculation of AO operators + F(Core) operator ... 0.1 sec ( 1.9%) + G(Act) operator ... 0.1 sec ( 1.5%) +Calculation of MO transformed quantities + J(MO) operators ... 1.7 sec ( 42.3%) + AO->MO one electron integrals ... 0.0 sec ( 0.0%) +Configuration interaction steps + CI-setup phase ... 0.2 sec ( 4.5%) + CI-solution phase ... 1.6 sec ( 39.7%) + Generation of densities ... 0.0 sec ( 0.3%) +Orbital improvement steps + Orbital gradient ... 0.0 sec ( 0.1%) + O(1) converger ... 0.0 sec ( 0.9%) +CPCM steps + Total CPCM time ... 0.0 sec ( 0.4%) +Properties ... 0.0 sec ( 0.2%) + SOC integral calculation ... 0.0 sec ( 0.0%) + SSC RMEs (incl. integrals) ... 0.0 sec ( 0.0%) + SOC RMEs ... 0.0 sec ( 0.0%) + +Maximum memory used throughout the entire CASSCF-calculation: 31.6 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +------------------------------------------------------------------------------ + ORCA PROPERTY INTEGRAL CALCULATIONS +------------------------------------------------------------------------------ + +GBWName ... ho-h_cas_aDZ_scanSA.gbw +Number of atoms ... 3 +Number of basis functions ... 47 +Max core memory ... 2000 MB + +Dipole integrals ... YES +Quadrupole integrals ... NO +Linear momentum integrals ... NO +Angular momentum integrals ... YES +Higher moments length integrals ... NO +Higher moments velocity integrals ... NO +Kinetic energy integrals ... NO +GIAO right hand sides ... NO +GIAO dipole derivative integrals ... NO +SOC integrals ... NO +EPR diamagnetic integrals (GIAO) ... NO +EPR gauge integrals ... NO +Field gradient integrals ... NO ( 0 nuclei) +Spin-dipole/Fermi contact integrals ... NO ( 0 nuclei) +Contact density integrals ... NO ( 0 nuclei) +Nucleus-orbit integrals ... NO ( 0 nuclei) +Geometric perturbations ... NO ( 3 nuclei) + +Choice of electric origin ... Center of mass +Position of electric origin ... ( -0.1560, -2.1110, -0.0080) +Choice of magnetic origin ... GIAO +Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) + +Calculating integrals ... Electric Dipole (Length) done ( 0.0 sec) +Calculating integrals ... Angular Momentum (ElOri) done ( 0.0 sec) + +Property integrals calculated in 0.0 sec + +Maximum memory used throughout the entire PROPINT-calculation: 3.7 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + ORCA-CASSCF +------------------------------------------------------------------------------- + +Setting up the integral package ... done + + +========================================== +CASSCF UV, CD spectra and dipole moments +========================================== + +---------------------------------------------------------------------------------------------------- + ABSORPTION SPECTRUM VIA TRANSITION ELECTRIC DIPOLE MOMENTS +---------------------------------------------------------------------------------------------------- + Transition Energy Energy Wavelength fosc(D2) D2 DX DY DZ + (eV) (cm-1) (nm) (au**2) (au) (au) (au) +---------------------------------------------------------------------------------------------------- + 0-1A -> 1-1A 0.585608 4723.2 2117.2 0.000001691 0.00012 0.00000 0.00000 -0.01086 + +------------------------------------------------------------------------------------------ + CD SPECTRUM VIA TRANSITION ELECTRIC DIPOLE MOMENTS +------------------------------------------------------------------------------------------ + Transition Energy Energy Wavelength R MX MY MZ + (eV) (cm-1) (nm) (1e40*cgs) (au) (au) (au) +------------------------------------------------------------------------------------------ + 0-1A -> 1-1A 0.585608 4723.2 2117.2 -0.00000 0.46831 0.06789 -0.00000 +Calculating Transition_Moments ... + +-------------- +CASSCF TIMINGS +-------------- + +Total time ... 0.2 sec +Sum of individual times ... 0.1 sec ( 55.1%) + +Calculation of AO operators +Calculation of MO transformed quantities +Configuration interaction steps + CI-setup phase ... 0.1 sec ( 55.1%) +Orbital improvement steps + +Maximum memory used throughout the entire CASSCF-calculation: 31.6 MB + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -75.919569528412 +------------------------- -------------------- + + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) +Two-electron gradient (SHARK) ... done ( 0.0 sec) + +WARNING: THERE ARE 3 CONSTRAINED CARTESIAN COORDINATES + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 O : 0.001945869 0.003395653 0.000000000 + 2 H : -0.002263605 -0.000743687 0.000000000 + 3 H : 0.000317736 -0.002651966 -0.000000000 + +Difference to translation invariance: + : 0.0000000000 0.0000000000 0.0000000000 + +Difference to rotation invariance: + : -0.0000000000 0.0000000000 0.0000058190 + +Norm of the Cartesian gradient ... 0.0053035574 +RMS gradient ... 0.0017678525 +MAX gradient ... 0.0033956525 + +------- +TIMINGS +------- + +Total SCF gradient time .... 0.035 sec + +Densities .... 0.001 sec ( 1.8%) +One electron gradient .... 0.004 sec ( 12.7%) +Two electron gradient .... 0.019 sec ( 53.3%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 11.5 MB +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (2022 redundants) done +Validating the new internal coordinates .... (2022 redundants) done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 3 +Number of internal coordinates .... 6 +Current Energy .... -75.919569528 Eh +Current gradient norm .... 0.005303557 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.300 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.995663891 +Lowest eigenvalues of augmented Hessian: + -0.000037386 0.003519367 0.859125709 307.807484216 454.664577653 +Length of the computed step .... 0.093428856 +The final length of the internal step .... 0.093428856 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0381421707 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0201744775 RMS(Int)= 0.0381387052 +Imposing constraints: + Iter 0: RMS(Cart)= 0.0000371397 RMS(Int)= 0.0000577949 + Iter 5: RMS(Cart)= 0.0000000528 RMS(Int)= 0.0000000822 +CONVERGED +done +Storing new coordinates .... done +The predicted energy change is .... -0.000018856 +Previously predicted energy change .... -0.000024252 +Actually observed energy change .... -0.000034906 +Ratio of predicted to observed change .... 1.439327491 +New trust radius .... 0.300000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0000349060 0.0000050000 NO + RMS gradient 0.0009841070 0.0001000000 NO + MAX gradient 0.0022516231 0.0003000000 NO + RMS step 0.0381421707 0.0020000000 NO + MAX step 0.0728706972 0.0040000000 NO + ........................................................ + Max(Bonds) 0.0386 Max(Angles) 2.58 + Max(Dihed) 0.00 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(H 1,O 0) 0.9763 -0.002071 -0.0001 0.9763 + 2. B(H 2,O 0) 2.1400 -0.001979 0.0000 2.1400 C + 3. B(H 2,H 1) 2.4144 -0.000715 -0.0386 2.3758 + 4. A(H 1,O 0,H 2) 94.07 0.001265 -2.58 91.49 + 5. A(O 0,H 1,H 2) 62.15 -0.000800 2.08 64.23 + 6. A(O 0,H 2,H 1) 23.79 -0.000465 0.50 24.29 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 7.594 %) +Internal coordinates : 0.000 s ( 0.415 %) +B/P matrices and projection : 0.000 s ( 3.478 %) +Hessian update/contruction : 0.002 s (48.628 %) +Making the step : 0.000 s ( 1.213 %) +Converting the step to Cartesian: 0.000 s ( 1.404 %) +Storing new data : 0.001 s (16.241 %) +Checking convergence : 0.000 s ( 0.479 %) +Final printing : 0.001 s (20.485 %) +Total time : 0.003 s + +Time for energy+gradient : 12.742 s +Time for complete geometry iter : 14.048 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 5 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + O -0.117149 -1.254281 -0.004254 + H 0.846331 -1.096022 -0.004254 + H -0.519750 0.847507 -0.004254 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 O 8.0000 0 15.999 -0.221379 -2.370247 -0.008039 + 1 H 1.0000 0 1.008 1.599333 -2.071181 -0.008039 + 2 H 1.0000 0 1.008 -0.982186 1.601556 -0.008039 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + H 1 0 0 0.976390488689 0.00000000 0.00000000 + H 1 2 0 2.140000045288 91.51579407 0.00000000 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + H 1 0 0 1.845110623387 0.00000000 0.00000000 + H 1 2 0 4.044014012174 91.51579407 0.00000000 + + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021, v3 2022-2024 +------------------------------------------------------------------------------ + + +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 3 +Number of basis functions ... 47 +Number of shells ... 25 +Maximum angular momentum ... 2 +Integral batch strategy ... SHARK/LIBINT Hybrid +RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) +Printlevel ... 1 +Contraction scheme used ... PARTIAL GENERAL contraction +Prescreening option ... SCHWARTZ + Thresh ... 2.500e-11 + Tcut ... 2.500e-12 + Tpresel ... 2.500e-12 +Coulomb Range Separation ... NOT USED +Exchange Range Separation ... NOT USED +Multipole approximations ... NOT USED +Finite Nucleus Model ... NOT USED +CABS basis ... NOT available +Auxiliary Coulomb fitting basis ... NOT available +Auxiliary J/K fitting basis ... NOT available +Auxiliary Correlation fitting basis ... NOT available +Auxiliary 'external' fitting basis ... NOT available + +Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 25 +Save PGC pre-screening integrals ... done ( 0.0 sec) Dimension = 25 +Calculate PGC overlap integrals ... done ( 0.0 sec) Dimension = 19 +Calculating pre-screening integrals (ORCA) ... done ( 0.1 sec) Dimension = 19 +Check shell pair data ... done ( 0.0 sec) +Shell pair information +Shell pair cut-off parameter TPreSel ... 2.5e-12 +Total number of shell pairs ... 325 +Shell pairs after pre-screening ... 325 +Total number of primitive shell pairs ... 505 +Primitive shell pairs kept ... 486 + la=0 lb=0: 136 shell pairs + la=1 lb=0: 112 shell pairs + la=1 lb=1: 28 shell pairs + la=2 lb=0: 32 shell pairs + la=2 lb=1: 14 shell pairs + la=2 lb=2: 3 shell pairs + +Calculating one electron integrals ... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 6.536770949402 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 3.165e-03 +Time for diagonalization ... 0.000 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.001 sec +Total time needed ... 0.005 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit +Diffuse basis detected: some atoms will have their outermost + angular grid increased by 1. + +Total number of grid points ... 13603 +Total number of batches ... 215 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4534 + +--------------------- +SHARK GRID GENERATION +--------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit +Diffuse basis detected: some atoms will have their outermost + angular grid increased by 1. +Steep s-basis detected: some atoms will have their radial + grid points doubled. + +Total number of grid points ... 20163 +Total number of batches ... 317 +Average number of points per batch ... 63 +Average number of grid points per atom ... 6721 +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 0.3 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 11.4 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +Occupation numbers will be reassigned to an Aufbau configuration + **** ENERGY FILE WAS UPDATED (ho-h_cas_aDZ_scanSA.en.tmp) **** +Finished Guess after 0.3 sec +Maximum memory used throughout the entire GUESS-calculation: 3.6 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + ORCA-CASSCF +------------------------------------------------------------------------------- + +Setting up the integral package ... Building the CAS space ... done (35 configurations for Mult=3) +Building the CAS space ... done (45 configurations for Mult=1) + +SYSTEM-SPECIFIC SETTINGS: +Number of active electrons ... 6 +Number of active orbitals ... 5 +Total number of electrons ... 10 +Total number of orbitals ... 41 + +Determined orbital ranges: + Internal 0 - 1 ( 2 orbitals) + Active 2 - 6 ( 5 orbitals) + External 7 - 40 ( 34 orbitals) +Number of rotation parameters ... 248 + +CI-STEP: +CI strategy ... General CI +Number of multiplicity blocks ... 2 +BLOCK 0 WEIGHT= 0.5000 + Multiplicity ... 3 + #(Configurations) ... 35 + #(CSFs) ... 45 + #(Roots) ... 1 + ROOT=0 WEIGHT= 0.500000 + +BLOCK 1 WEIGHT= 0.5000 + Multiplicity ... 1 + #(Configurations) ... 45 + #(CSFs) ... 50 + #(Roots) ... 2 + ROOT=0 WEIGHT= 0.250000 + ROOT=1 WEIGHT= 0.250000 + + PrintLevel ... 1 + N(GuessMat) ... 2048 + MaxDim(CI) ... 10 + MaxIter(CI) ... 64 + Energy Tolerance CI ... 2.50e-09 + Residual Tolerance CI ... 2.50e-09 + Shift(CI) ... 1.00e-04 + +INTEGRAL-TRANSFORMATION-STEP: + Algorithm ... EXACT + +ORBITAL-IMPROVEMENT-STEP: + Algorithm ... SuperCI(PT) + Default Parametrization ... CAYLEY + Act-Act rotations ... depends on algorithm used + + Note: SuperCI(PT) will ignore FreezeIE, FreezeAct and FreezeGrad. In general Default settings are encouraged. + In conjunction with ShiftUp, ShiftDn or GradScaling the performance of SuperCI(PT) is less optimal. + + MaxRot ... 2.00e-01 + Max. no of vectors (DIIS) ... 15 + DThresh (cut-off) metric ... 1.00e-06 + Switch step at gradient ... 3.00e-02 + Switch step at iteration ... 50 + Switch step to ... SuperCI(PT) + +SCF-SETTINGS: + Incremental ... on + RIJCOSX approximation ... off + RI-JK approximation ... off + AO integral handling ... DIRECT + Integral Neglect Thresh ... 2.50e-11 + Primitive cutoff TCut ... 2.50e-12 + Energy convergence tolerance ... 2.50e-08 + Orbital gradient convergence ... 2.50e-04 + Max. number of iterations ... 75 + + +FINAL ORBITALS: + Active Orbitals ... natural + Internal Orbitals ... canonical + External Orbitals ... canonical + +------------------ +CAS-SCF ITERATIONS +------------------ + + +MACRO-ITERATION 1: + --- Inactive Energy E0 = -64.21570558 Eh +CI-ITERATION 0: + -75.915572809 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.934233339 0.000000000000 ( 0.00) + -75.912521708 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + + <<<<<<<<<<<<<<<<<>>>>>>>>>>>>>>>>> + +BLOCK 0 MULT= 3 NROOTS= 1 +ROOT 0: E= -75.9155728094 Eh + 0.97106 [ 34]: 22110 + 0.01554 [ 29]: 21120 + 0.01081 [ 3]: 02112 + +BLOCK 1 MULT= 1 NROOTS= 2 +ROOT 0: E= -75.9342333391 Eh + 0.65017 [ 38]: 21210 + 0.29742 [ 44]: 22200 + 0.03864 [ 31]: 20220 + 0.00725 [ 2]: 01212 + 0.00316 [ 7]: 02202 +ROOT 1: E= -75.9125217082 Eh 0.591 eV 4765.2 cm**-1 + 0.96414 [ 43]: 22110 + 0.02269 [ 36]: 21120 + 0.01076 [ 5]: 02112 + + <<<<<<<<<<<<<<<<<>>>>>>>>>>>>>>>>> + + E(CAS)= -75.919475167 Eh DE= 0.000000e+00 + --- Energy gap subspaces: Ext-Act = -0.627 Act-Int = 0.369 + N(occ)= 1.97588 1.80104 1.24983 0.94868 0.02457 + ||g|| = 4.238753e-02 Max(G)= -1.666516e-02 Rot=27,2 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.005880400 Max(X)(3,1) = 0.002990953 + --- SFit(Active Orbitals) + +MACRO-ITERATION 2: + --- Inactive Energy E0 = -64.21549434 Eh +CI-ITERATION 0: + -75.915675820 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.934353080 0.000000000000 ( 0.00) + -75.912628601 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.919583330 Eh DE= -1.081636e-04 + --- Energy gap subspaces: Ext-Act = -0.627 Act-Int = 0.369 + N(occ)= 1.97587 1.80116 1.24983 0.94859 0.02455 + ||g|| = 8.206170e-03 Max(G)= -4.097986e-03 Rot=27,2 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.003219279 Max(X)(3,1) = 0.001825636 + --- SFit(Active Orbitals) + +MACRO-ITERATION 3: + --- Inactive Energy E0 = -64.21552430 Eh +CI-ITERATION 0: + -75.915681136 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.934376100 0.000000000000 ( 0.00) + -75.912631495 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.919592466 Eh DE= -9.136348e-06 + --- Energy gap subspaces: Ext-Act = -0.627 Act-Int = 0.369 + N(occ)= 1.97586 1.80124 1.24983 0.94852 0.02455 + ||g|| = 2.055056e-03 Max(G)= -8.396720e-04 Rot=27,2 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.001688019 Max(X)(3,1) = 0.001088001 + --- SFit(Active Orbitals) + +MACRO-ITERATION 4: + --- Inactive Energy E0 = -64.21542154 Eh +CI-ITERATION 0: + -75.915681334 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.934386130 0.000000000000 ( 0.00) + -75.912627974 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.919594193 Eh DE= -1.726419e-06 + --- Energy gap subspaces: Ext-Act = -0.627 Act-Int = 0.370 + N(occ)= 1.97585 1.80131 1.24983 0.94847 0.02455 + ||g|| = 7.297524e-04 Max(G)= 2.936728e-04 Rot=27,2 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.000558061 Max(X)(3,1) = 0.000404948 + --- SFit(Active Orbitals) + +MACRO-ITERATION 5: + --- Inactive Energy E0 = -64.21551283 Eh +CI-ITERATION 0: + -75.915681975 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.934386012 0.000000000000 ( 0.00) + -75.912627651 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.919594403 Eh DE= -2.105419e-07 + --- Energy gap subspaces: Ext-Act = -0.627 Act-Int = 0.370 + N(occ)= 1.97584 1.80133 1.24983 0.94845 0.02455 + ||g|| = 2.559339e-04 Max(G)= 8.816444e-05 Rot=27,2 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.000192846 Max(X)(3,1) = 0.000142155 + --- SFit(Active Orbitals) + +MACRO-ITERATION 6: + --- Inactive Energy E0 = -64.21551007 Eh +CI-ITERATION 0: + -75.915682160 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.934385475 0.000000000000 ( 0.00) + -75.912627931 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.919594432 Eh DE= -2.821125e-08 + --- Energy gap subspaces: Ext-Act = -0.627 Act-Int = 0.370 + N(occ)= 1.97584 1.80134 1.24983 0.94844 0.02456 + ||g|| = 7.972404e-05 Max(G)= 3.165214e-05 Rot=11,1 + ---- THE CAS-SCF GRADIENT HAS CONVERGED ---- + --- FINALIZING ORBITALS --- + ---- DOING ONE FINAL ITERATION FOR PRINTING ---- + --- Canonicalize Internal Space + --- Canonicalize External Space + +MACRO-ITERATION 7: + --- Inactive Energy E0 = -64.21551007 Eh + --- All densities will be recomputed +CI-ITERATION 0: + -75.915682160 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.934385475 0.000000000000 ( 0.00) + -75.912627931 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.919594432 Eh DE= 1.190870e-11 + --- Energy gap subspaces: Ext-Act = -0.627 Act-Int = 0.370 + N(occ)= 1.97592 1.80138 1.24983 0.94843 0.02444 + ||g|| = 7.972404e-05 Max(G)= -3.087061e-05 Rot=11,1 +-------------- +CASSCF RESULTS +-------------- + +Final CASSCF energy : -75.919594432 Eh -2065.8772 eV + + +--------------------------------------------- +CAS-SCF STATES FOR BLOCK 0 MULT= 3 NROOTS= 1 +--------------------------------------------- + +ROOT 0: E= -75.9156821601 Eh + 0.97096 [ 34]: 22110 + 0.01578 [ 29]: 21120 + 0.01080 [ 3]: 02112 + + +--------------------------------------------- +CAS-SCF STATES FOR BLOCK 1 MULT= 1 NROOTS= 2 +--------------------------------------------- + +ROOT 0: E= -75.9343854755 Eh + 0.64762 [ 38]: 21210 + 0.29973 [ 44]: 22200 + 0.03912 [ 31]: 20220 + 0.00722 [ 2]: 01212 + 0.00318 [ 7]: 02202 +ROOT 1: E= -75.9126279309 Eh 0.592 eV 4775.2 cm**-1 + 0.96394 [ 43]: 22110 + 0.02304 [ 36]: 21120 + 0.01075 [ 5]: 02112 + + +----------------------------- +SA-CASSCF TRANSITION ENERGIES +------------------------------ + +LOWEST ROOT (ROOT 0 ,MULT 1) = -75.934385475 Eh -2066.280 eV + +STATE ROOT MULT DE/a.u. DE/eV DE/cm**-1 + 1: 0 3 0.018703 0.509 4104.9 + 2: 1 1 0.021758 0.592 4775.2 + + +-------------- +DENSITY MATRIX +-------------- + + 0 1 2 3 4 + 0 1.975915 0.000000 0.000000 0.000000 -0.000000 + 1 0.000000 1.801381 0.000000 0.000000 -0.000000 + 2 0.000000 0.000000 1.249827 0.000000 0.000000 + 3 0.000000 0.000000 0.000000 0.948433 0.000000 + 4 -0.000000 -0.000000 0.000000 0.000000 0.024443 +Trace of the electron density: 6.000000 +Extracting Spin-Density from 2-RDM (MULT=3) ... done +Extracting Spin-Density from 2-RDM (MULT=1) ... done + +------------------- +SPIN-DENSITY MATRIX +------------------- + + 0 1 2 3 4 + 0 0.000411 -0.000068 -0.000000 0.000758 -0.017879 + 1 -0.000068 0.008264 -0.000000 -0.062766 -0.001478 + 2 -0.000000 -0.000000 0.499031 -0.000000 0.000000 + 3 0.000758 -0.062766 -0.000000 0.491707 -0.000932 + 4 -0.017879 -0.001478 0.000000 -0.000932 0.000587 +Trace of the spin density: 1.000000 + +----------------- +ENERGY COMPONENTS +----------------- + +One electron energy : -117.394079082 Eh -3194.4553 eV +Two electron energy : 34.937713701 Eh 950.7035 eV +Nuclear repulsion energy : 6.536770949 Eh 177.8746 eV + ---------------- + -75.919594432 + +Kinetic energy : 75.868398407 Eh 2064.4841 eV +Potential energy : -151.787992838 Eh -4130.3613 eV +Virial ratio : -2.000674800 + ---------------- + -75.919594432 + +Core energy : -64.215510069 Eh -1747.3929 eV + + +---------------------------- +LOEWDIN REDUCED ACTIVE MOs +---------------------------- + + 0 1 2 3 4 5 + -20.63466 -1.17152 -0.80192 -0.48916 -0.32797 -0.14943 + 2.00000 2.00000 1.97592 1.80138 1.24983 0.94843 + -------- -------- -------- -------- -------- -------- + 0 O s 99.5 75.3 2.6 0.0 0.0 1.5 + 0 O pz 0.0 0.0 0.0 0.0 93.7 0.0 + 0 O px 0.0 8.9 61.7 2.5 0.0 0.4 + 0 O py 0.0 0.4 1.9 84.2 0.0 9.8 + 1 H s 0.1 4.5 29.6 0.0 0.0 1.3 + 1 H pz 0.0 0.0 0.0 0.0 6.1 0.0 + 1 H px 0.4 9.2 2.5 0.2 0.0 0.2 + 1 H py 0.0 0.3 0.1 6.3 0.0 0.3 + 2 H s 0.0 0.4 0.0 5.7 0.0 84.1 + + 6 7 8 9 10 11 + 0.68497 0.05758 0.08614 0.18838 0.19244 0.23943 + 0.02444 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 O s 6.9 0.4 0.7 2.2 0.0 3.8 + 0 O pz 0.0 0.0 0.0 0.0 90.1 0.0 + 0 O px 39.4 0.4 1.8 58.0 0.0 26.0 + 0 O py 1.0 3.1 0.3 28.6 0.0 53.4 + 0 O dx2y2 5.2 0.0 0.1 0.3 0.0 3.0 + 1 H s 34.2 91.0 2.1 2.0 0.0 3.1 + 1 H px 10.1 1.4 0.0 0.5 0.0 0.6 + 2 H s 0.1 3.2 92.3 1.3 0.0 4.1 + 2 H pz 0.0 0.0 0.0 0.0 6.4 0.0 + + +------------------------------------------------------------- + Forming the transition density ... done in 0.0 sec +------------------------------------------------------------- +Memory for address arrays ... done +Make address arrays ... done +Memory for buffers ... done +Setting up spin-function prototypes ... (MAXOPEN=4) 2 4 6 done +Trivial cases - DOMO's ... done ( 0.0 MB) +Number of open shells ... 2 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Number of open shells ... 4 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Coupling container construction done +Memory for address arrays ... done +Make address arrays ... done +Memory for buffers ... done +Setting up spin-function prototypes ... (MAXOPEN=4) 0 2 4 6 done +Trivial cases - DOMO's ... done ( 0.0 MB) +Number of open shells ... 0 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Number of open shells ... 2 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Number of open shells ... 4 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Coupling container construction done + +-------------- +CASSCF TIMINGS +-------------- + +Total time ... 4.2 sec +Sum of individual times ... 3.8 sec ( 90.7%) + +Calculation of AO operators + F(Core) operator ... 0.1 sec ( 1.5%) + G(Act) operator ... 0.1 sec ( 1.9%) +Calculation of MO transformed quantities + J(MO) operators ... 1.7 sec ( 40.3%) + AO->MO one electron integrals ... 0.0 sec ( 0.0%) +Configuration interaction steps + CI-setup phase ... 0.2 sec ( 5.1%) + CI-solution phase ... 1.7 sec ( 40.6%) + Generation of densities ... 0.0 sec ( 0.3%) +Orbital improvement steps + Orbital gradient ... 0.0 sec ( 0.1%) + O(1) converger ... 0.0 sec ( 0.7%) +CPCM steps + Total CPCM time ... 0.0 sec ( 0.1%) +Properties ... 0.0 sec ( 0.1%) + SOC integral calculation ... 0.0 sec ( 0.0%) + SSC RMEs (incl. integrals) ... 0.0 sec ( 0.0%) + SOC RMEs ... 0.0 sec ( 0.0%) + +Maximum memory used throughout the entire CASSCF-calculation: 31.8 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +------------------------------------------------------------------------------ + ORCA PROPERTY INTEGRAL CALCULATIONS +------------------------------------------------------------------------------ + +GBWName ... ho-h_cas_aDZ_scanSA.gbw +Number of atoms ... 3 +Number of basis functions ... 47 +Max core memory ... 2000 MB + +Dipole integrals ... YES +Quadrupole integrals ... NO +Linear momentum integrals ... NO +Angular momentum integrals ... YES +Higher moments length integrals ... NO +Higher moments velocity integrals ... NO +Kinetic energy integrals ... NO +GIAO right hand sides ... NO +GIAO dipole derivative integrals ... NO +SOC integrals ... NO +EPR diamagnetic integrals (GIAO) ... NO +EPR gauge integrals ... NO +Field gradient integrals ... NO ( 0 nuclei) +Spin-dipole/Fermi contact integrals ... NO ( 0 nuclei) +Contact density integrals ... NO ( 0 nuclei) +Nucleus-orbit integrals ... NO ( 0 nuclei) +Geometric perturbations ... NO ( 3 nuclei) + +Choice of electric origin ... Center of mass +Position of electric origin ... ( -0.1621, -2.1313, -0.0080) +Choice of magnetic origin ... GIAO +Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) + +Calculating integrals ... Electric Dipole (Length) done ( 0.0 sec) +Calculating integrals ... Angular Momentum (ElOri) done ( 0.0 sec) + +Property integrals calculated in 0.0 sec + +Maximum memory used throughout the entire PROPINT-calculation: 3.7 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + ORCA-CASSCF +------------------------------------------------------------------------------- + +Setting up the integral package ... done + + +========================================== +CASSCF UV, CD spectra and dipole moments +========================================== + +---------------------------------------------------------------------------------------------------- + ABSORPTION SPECTRUM VIA TRANSITION ELECTRIC DIPOLE MOMENTS +---------------------------------------------------------------------------------------------------- + Transition Energy Energy Wavelength fosc(D2) D2 DX DY DZ + (eV) (cm-1) (nm) (au**2) (au) (au) (au) +---------------------------------------------------------------------------------------------------- + 0-1A -> 1-1A 0.592053 4775.2 2094.1 0.000002042 0.00014 -0.00000 -0.00000 -0.01186 + +------------------------------------------------------------------------------------------ + CD SPECTRUM VIA TRANSITION ELECTRIC DIPOLE MOMENTS +------------------------------------------------------------------------------------------ + Transition Energy Energy Wavelength R MX MY MZ + (eV) (cm-1) (nm) (1e40*cgs) (au) (au) (au) +------------------------------------------------------------------------------------------ + 0-1A -> 1-1A 0.592053 4775.2 2094.1 0.00000 0.46566 0.08326 -0.00000 +Calculating Transition_Moments ... + +-------------- +CASSCF TIMINGS +-------------- + +Total time ... 0.2 sec +Sum of individual times ... 0.1 sec ( 58.7%) + +Calculation of AO operators +Calculation of MO transformed quantities +Configuration interaction steps + CI-setup phase ... 0.1 sec ( 58.7%) +Orbital improvement steps + +Maximum memory used throughout the entire CASSCF-calculation: 31.8 MB + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -75.919594431630 +------------------------- -------------------- + + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) +Two-electron gradient (SHARK) ... done ( 0.0 sec) + +WARNING: THERE ARE 3 CONSTRAINED CARTESIAN COORDINATES + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 O : 0.001785763 0.003121224 0.000000000 + 2 H : -0.002220437 -0.000508889 0.000000000 + 3 H : 0.000434674 -0.002612336 -0.000000000 + +Difference to translation invariance: + : 0.0000000000 0.0000000000 0.0000000000 + +Difference to rotation invariance: + : -0.0000000000 0.0000000000 -0.0000014399 + +Norm of the Cartesian gradient ... 0.0050133358 +RMS gradient ... 0.0016711119 +MAX gradient ... 0.0031212244 + +------- +TIMINGS +------- + +Total SCF gradient time .... 0.027 sec + +Densities .... 0.001 sec ( 3.4%) +One electron gradient .... 0.005 sec ( 17.0%) +Two electron gradient .... 0.020 sec ( 76.7%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 11.5 MB +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (2022 redundants) done +Validating the new internal coordinates .... (2022 redundants) done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 3 +Number of internal coordinates .... 6 +Current Energy .... -75.919594432 Eh +Current gradient norm .... 0.005013336 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.300 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.999077242 +Lowest eigenvalues of augmented Hessian: + -0.000012216 0.002891554 0.706255641 49.463982078 426.799600148 +Length of the computed step .... 0.042989220 +The final length of the internal step .... 0.042989220 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0175502756 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0093343813 RMS(Int)= 0.0175473400 +Imposing constraints: + Iter 0: RMS(Cart)= 0.0000177536 RMS(Int)= 0.0000274913 + Iter 5: RMS(Cart)= 0.0000000248 RMS(Int)= 0.0000000384 +CONVERGED +done +Storing new coordinates .... done +The predicted energy change is .... -0.000006119 +Previously predicted energy change .... -0.000018856 +Actually observed energy change .... -0.000024903 +Ratio of predicted to observed change .... 1.320692850 +New trust radius .... 0.300000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0000249032 0.0000050000 NO + RMS gradient 0.0009028179 0.0001000000 NO + MAX gradient 0.0020982637 0.0003000000 NO + RMS step 0.0175502756 0.0020000000 NO + MAX step 0.0332632837 0.0040000000 NO + ........................................................ + Max(Bonds) 0.0176 Max(Angles) 1.20 + Max(Dihed) 0.00 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(H 1,O 0) 0.9764 -0.001959 0.0016 0.9779 + 2. B(H 2,O 0) 2.1400 -0.001873 -0.0000 2.1400 C + 3. B(H 2,H 1) 2.3756 -0.000827 -0.0176 2.3580 + 4. A(H 1,O 0,H 2) 91.52 0.001042 -1.20 90.32 + 5. A(O 0,H 1,H 2) 64.23 -0.000635 0.95 65.18 + 6. A(O 0,H 2,H 1) 24.26 -0.000408 0.25 24.51 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 7.308 %) +Internal coordinates : 0.000 s ( 0.396 %) +B/P matrices and projection : 0.000 s ( 2.923 %) +Hessian update/contruction : 0.001 s (39.038 %) +Making the step : 0.000 s ( 1.157 %) +Converting the step to Cartesian: 0.000 s ( 0.974 %) +Storing new data : 0.001 s (16.931 %) +Checking convergence : 0.000 s ( 0.822 %) +Final printing : 0.001 s (30.390 %) +Total time : 0.003 s + +Time for energy+gradient : 12.850 s +Time for complete geometry iter : 14.163 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 6 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + O -0.119490 -1.260301 -0.004254 + H 0.842747 -1.085547 -0.004254 + H -0.513826 0.843053 -0.004254 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 O 8.0000 0 15.999 -0.225803 -2.381624 -0.008039 + 1 H 1.0000 0 1.008 1.592562 -2.051387 -0.008039 + 2 H 1.0000 0 1.008 -0.970990 1.593139 -0.008039 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + H 1 0 0 0.977977060869 0.00000000 0.00000000 + H 1 2 0 2.140000022146 90.32508760 0.00000000 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + H 1 0 0 1.848108810300 0.00000000 0.00000000 + H 1 2 0 4.044013968442 90.32508760 0.00000000 + + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021, v3 2022-2024 +------------------------------------------------------------------------------ + + +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 3 +Number of basis functions ... 47 +Number of shells ... 25 +Maximum angular momentum ... 2 +Integral batch strategy ... SHARK/LIBINT Hybrid +RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) +Printlevel ... 1 +Contraction scheme used ... PARTIAL GENERAL contraction +Prescreening option ... SCHWARTZ + Thresh ... 2.500e-11 + Tcut ... 2.500e-12 + Tpresel ... 2.500e-12 +Coulomb Range Separation ... NOT USED +Exchange Range Separation ... NOT USED +Multipole approximations ... NOT USED +Finite Nucleus Model ... NOT USED +CABS basis ... NOT available +Auxiliary Coulomb fitting basis ... NOT available +Auxiliary J/K fitting basis ... NOT available +Auxiliary Correlation fitting basis ... NOT available +Auxiliary 'external' fitting basis ... NOT available + +Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 25 +Save PGC pre-screening integrals ... done ( 0.0 sec) Dimension = 25 +Calculate PGC overlap integrals ... done ( 0.0 sec) Dimension = 19 +Calculating pre-screening integrals (ORCA) ... done ( 0.1 sec) Dimension = 19 +Check shell pair data ... done ( 0.0 sec) +Shell pair information +Shell pair cut-off parameter TPreSel ... 2.5e-12 +Total number of shell pairs ... 325 +Shell pairs after pre-screening ... 325 +Total number of primitive shell pairs ... 505 +Primitive shell pairs kept ... 486 + la=0 lb=0: 136 shell pairs + la=1 lb=0: 112 shell pairs + la=1 lb=1: 28 shell pairs + la=2 lb=0: 32 shell pairs + la=2 lb=1: 14 shell pairs + la=2 lb=2: 3 shell pairs + +Calculating one electron integrals ... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 6.531407382235 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 3.176e-03 +Time for diagonalization ... 0.001 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.001 sec +Total time needed ... 0.005 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit +Diffuse basis detected: some atoms will have their outermost + angular grid increased by 1. + +Total number of grid points ... 13605 +Total number of batches ... 214 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4535 + +--------------------- +SHARK GRID GENERATION +--------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit +Diffuse basis detected: some atoms will have their outermost + angular grid increased by 1. +Steep s-basis detected: some atoms will have their radial + grid points doubled. + +Total number of grid points ... 20165 +Total number of batches ... 317 +Average number of points per batch ... 63 +Average number of grid points per atom ... 6722 +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 0.3 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 11.4 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +Occupation numbers will be reassigned to an Aufbau configuration + **** ENERGY FILE WAS UPDATED (ho-h_cas_aDZ_scanSA.en.tmp) **** +Finished Guess after 0.3 sec +Maximum memory used throughout the entire GUESS-calculation: 3.6 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + ORCA-CASSCF +------------------------------------------------------------------------------- + +Setting up the integral package ... Building the CAS space ... done (35 configurations for Mult=3) +Building the CAS space ... done (45 configurations for Mult=1) + +SYSTEM-SPECIFIC SETTINGS: +Number of active electrons ... 6 +Number of active orbitals ... 5 +Total number of electrons ... 10 +Total number of orbitals ... 41 + +Determined orbital ranges: + Internal 0 - 1 ( 2 orbitals) + Active 2 - 6 ( 5 orbitals) + External 7 - 40 ( 34 orbitals) +Number of rotation parameters ... 248 + +CI-STEP: +CI strategy ... General CI +Number of multiplicity blocks ... 2 +BLOCK 0 WEIGHT= 0.5000 + Multiplicity ... 3 + #(Configurations) ... 35 + #(CSFs) ... 45 + #(Roots) ... 1 + ROOT=0 WEIGHT= 0.500000 + +BLOCK 1 WEIGHT= 0.5000 + Multiplicity ... 1 + #(Configurations) ... 45 + #(CSFs) ... 50 + #(Roots) ... 2 + ROOT=0 WEIGHT= 0.250000 + ROOT=1 WEIGHT= 0.250000 + + PrintLevel ... 1 + N(GuessMat) ... 2048 + MaxDim(CI) ... 10 + MaxIter(CI) ... 64 + Energy Tolerance CI ... 2.50e-09 + Residual Tolerance CI ... 2.50e-09 + Shift(CI) ... 1.00e-04 + +INTEGRAL-TRANSFORMATION-STEP: + Algorithm ... EXACT + +ORBITAL-IMPROVEMENT-STEP: + Algorithm ... SuperCI(PT) + Default Parametrization ... CAYLEY + Act-Act rotations ... depends on algorithm used + + Note: SuperCI(PT) will ignore FreezeIE, FreezeAct and FreezeGrad. In general Default settings are encouraged. + In conjunction with ShiftUp, ShiftDn or GradScaling the performance of SuperCI(PT) is less optimal. + + MaxRot ... 2.00e-01 + Max. no of vectors (DIIS) ... 15 + DThresh (cut-off) metric ... 1.00e-06 + Switch step at gradient ... 3.00e-02 + Switch step at iteration ... 50 + Switch step to ... SuperCI(PT) + +SCF-SETTINGS: + Incremental ... on + RIJCOSX approximation ... off + RI-JK approximation ... off + AO integral handling ... DIRECT + Integral Neglect Thresh ... 2.50e-11 + Primitive cutoff TCut ... 2.50e-12 + Energy convergence tolerance ... 2.50e-08 + Orbital gradient convergence ... 2.50e-04 + Max. number of iterations ... 75 + + +FINAL ORBITALS: + Active Orbitals ... natural + Internal Orbitals ... canonical + External Orbitals ... canonical + +------------------ +CAS-SCF ITERATIONS +------------------ + + +MACRO-ITERATION 1: + --- Inactive Energy E0 = -64.21758064 Eh +CI-ITERATION 0: + -75.915643885 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.934399476 0.000000000000 ( 0.00) + -75.912579725 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + + <<<<<<<<<<<<<<<<<>>>>>>>>>>>>>>>>> + +BLOCK 0 MULT= 3 NROOTS= 1 +ROOT 0: E= -75.9156438852 Eh + 0.97095 [ 34]: 22110 + 0.01566 [ 29]: 21120 + 0.01087 [ 3]: 02112 + +BLOCK 1 MULT= 1 NROOTS= 2 +ROOT 0: E= -75.9343994765 Eh + 0.64777 [ 38]: 21210 + 0.29958 [ 44]: 22200 + 0.03899 [ 31]: 20220 + 0.00726 [ 2]: 01212 + 0.00320 [ 7]: 02202 +ROOT 1: E= -75.9125797248 Eh 0.594 eV 4788.9 cm**-1 + 0.96393 [ 43]: 22110 + 0.02293 [ 36]: 21120 + 0.01082 [ 5]: 02112 + + <<<<<<<<<<<<<<<<<>>>>>>>>>>>>>>>>> + + E(CAS)= -75.919566743 Eh DE= 0.000000e+00 + --- Energy gap subspaces: Ext-Act = -0.625 Act-Int = 0.371 + N(occ)= 1.97575 1.80143 1.24983 0.94836 0.02463 + ||g|| = 3.214548e-02 Max(G)= -2.401491e-02 Rot=6,0 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.003161259 Max(X)(3,1) = -0.001379269 + --- SFit(Active Orbitals) + +MACRO-ITERATION 2: + --- Inactive Energy E0 = -64.21640722 Eh +CI-ITERATION 0: + -75.915670475 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.934443179 0.000000000000 ( 0.00) + -75.912609709 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.919598460 Eh DE= -3.171684e-05 + --- Energy gap subspaces: Ext-Act = -0.625 Act-Int = 0.370 + N(occ)= 1.97577 1.80148 1.24983 0.94832 0.02461 + ||g|| = 4.530180e-03 Max(G)= -1.876305e-03 Rot=27,2 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.001628246 Max(X)(3,1) = -0.000837816 + --- SFit(Active Orbitals) + +MACRO-ITERATION 3: + --- Inactive Energy E0 = -64.21733966 Eh +CI-ITERATION 0: + -75.915672251 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.934447698 0.000000000000 ( 0.00) + -75.912610482 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.919600670 Eh DE= -2.210459e-06 + --- Energy gap subspaces: Ext-Act = -0.625 Act-Int = 0.370 + N(occ)= 1.97576 1.80150 1.24983 0.94830 0.02461 + ||g|| = 1.780153e-03 Max(G)= -8.370545e-04 Rot=6,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.000943842 Max(X)(3,1) = -0.000560011 + --- SFit(Active Orbitals) + +MACRO-ITERATION 4: + --- Inactive Energy E0 = -64.21787916 Eh +CI-ITERATION 0: + -75.915672187 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.934451791 0.000000000000 ( 0.00) + -75.912609319 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.919601371 Eh DE= -7.005698e-07 + --- Energy gap subspaces: Ext-Act = -0.625 Act-Int = 0.371 + N(occ)= 1.97575 1.80153 1.24983 0.94827 0.02462 + ||g|| = 4.088024e-04 Max(G)= -1.587630e-04 Rot=6,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.000473490 Max(X)(2,1) = 0.000266901 + --- SFit(Active Orbitals) + +MACRO-ITERATION 5: + --- Inactive Energy E0 = -64.21845971 Eh +CI-ITERATION 0: + -75.915672287 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.934452527 0.000000000000 ( 0.00) + -75.912608802 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.919601476 Eh DE= -1.050102e-07 + --- Energy gap subspaces: Ext-Act = -0.624 Act-Int = 0.371 + N(occ)= 1.97574 1.80154 1.24983 0.94826 0.02463 + ||g|| = 1.621597e-04 Max(G)= -5.950959e-05 Rot=3,1 + ---- THE CAS-SCF GRADIENT HAS CONVERGED ---- + --- FINALIZING ORBITALS --- + ---- DOING ONE FINAL ITERATION FOR PRINTING ---- + --- Canonicalize Internal Space + --- Canonicalize External Space + +MACRO-ITERATION 6: + --- Inactive Energy E0 = -64.21845971 Eh + --- All densities will be recomputed +CI-ITERATION 0: + -75.915672287 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.934452527 0.000000000000 ( 0.00) + -75.912608802 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.919601476 Eh DE= -1.037392e-11 + --- Energy gap subspaces: Ext-Act = -0.624 Act-Int = 0.371 + N(occ)= 1.97576 1.80155 1.24983 0.94826 0.02461 + ||g|| = 1.621597e-04 Max(G)= -5.979174e-05 Rot=3,1 +-------------- +CASSCF RESULTS +-------------- + +Final CASSCF energy : -75.919601476 Eh -2065.8774 eV + + +--------------------------------------------- +CAS-SCF STATES FOR BLOCK 0 MULT= 3 NROOTS= 1 +--------------------------------------------- + +ROOT 0: E= -75.9156722871 Eh + 0.97085 [ 34]: 22110 + 0.01579 [ 29]: 21120 + 0.01087 [ 3]: 02112 + + +--------------------------------------------- +CAS-SCF STATES FOR BLOCK 1 MULT= 1 NROOTS= 2 +--------------------------------------------- + +ROOT 0: E= -75.9344525272 Eh + 0.64651 [ 38]: 21210 + 0.30064 [ 44]: 22200 + 0.03923 [ 31]: 20220 + 0.00725 [ 2]: 01212 + 0.00321 [ 7]: 02202 +ROOT 1: E= -75.9126088020 Eh 0.594 eV 4794.1 cm**-1 + 0.96379 [ 43]: 22110 + 0.02311 [ 36]: 21120 + 0.01082 [ 5]: 02112 + + +----------------------------- +SA-CASSCF TRANSITION ENERGIES +------------------------------ + +LOWEST ROOT (ROOT 0 ,MULT 1) = -75.934452527 Eh -2066.282 eV + +STATE ROOT MULT DE/a.u. DE/eV DE/cm**-1 + 1: 0 3 0.018780 0.511 4121.8 + 2: 1 1 0.021844 0.594 4794.1 + + +-------------- +DENSITY MATRIX +-------------- + + 0 1 2 3 4 + 0 1.975756 -0.000000 0.000000 0.000000 -0.000000 + 1 -0.000000 1.801552 0.000000 -0.000000 0.000000 + 2 0.000000 0.000000 1.249826 -0.000000 0.000000 + 3 0.000000 -0.000000 -0.000000 0.948260 0.000000 + 4 -0.000000 0.000000 0.000000 0.000000 0.024606 +Trace of the electron density: 6.000000 +Extracting Spin-Density from 2-RDM (MULT=3) ... done +Extracting Spin-Density from 2-RDM (MULT=1) ... done + +------------------- +SPIN-DENSITY MATRIX +------------------- + + 0 1 2 3 4 + 0 0.000414 0.000067 -0.000000 0.000767 -0.017967 + 1 0.000067 0.008279 -0.000000 0.062797 0.001560 + 2 -0.000000 -0.000000 0.499024 0.000000 0.000000 + 3 0.000767 0.062797 0.000000 0.491691 -0.000977 + 4 -0.017967 0.001560 0.000000 -0.000977 0.000592 +Trace of the spin density: 1.000000 + +----------------- +ENERGY COMPONENTS +----------------- + +One electron energy : -117.384399261 Eh -3194.1919 eV +Two electron energy : 34.933390402 Eh 950.5859 eV +Nuclear repulsion energy : 6.531407382 Eh 177.7286 eV + ---------------- + -75.919601476 + +Kinetic energy : 75.865731357 Eh 2064.4115 eV +Potential energy : -151.785332832 Eh -4130.2889 eV +Virial ratio : -2.000710072 + ---------------- + -75.919601476 + +Core energy : -64.218459712 Eh -1747.4731 eV + + +---------------------------- +LOEWDIN REDUCED ACTIVE MOs +---------------------------- + + 0 1 2 3 4 5 + -20.63480 -1.17180 -0.80065 -0.48916 -0.32791 -0.14984 + 2.00000 2.00000 1.97576 1.80155 1.24983 0.94826 + -------- -------- -------- -------- -------- -------- + 0 O s 99.5 75.3 2.6 0.0 0.0 1.5 + 0 O pz 0.0 0.0 0.0 0.0 93.7 0.0 + 0 O px 0.0 8.8 61.4 3.0 0.0 0.4 + 0 O py 0.0 0.5 2.3 83.7 0.0 9.8 + 1 H s 0.1 4.5 29.5 0.0 0.0 1.3 + 1 H pz 0.0 0.0 0.0 0.0 6.0 0.0 + 1 H px 0.4 9.1 2.5 0.2 0.0 0.2 + 1 H py 0.0 0.4 0.1 6.2 0.0 0.3 + 2 H s 0.0 0.4 0.0 5.7 0.0 84.0 + + 6 7 8 9 10 11 + 0.68219 0.05769 0.08602 0.18849 0.19248 0.23958 + 0.02461 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 O s 6.9 0.4 0.7 2.3 0.0 3.7 + 0 O pz 0.0 0.0 0.0 0.0 90.0 0.0 + 0 O px 39.3 0.4 1.8 58.1 0.0 26.2 + 0 O py 1.2 3.2 0.3 28.6 0.0 53.5 + 0 O dx2y2 5.0 0.0 0.1 0.3 0.0 2.9 + 1 H s 34.2 90.8 2.2 2.0 0.0 3.1 + 1 H px 10.0 1.5 0.0 0.5 0.0 0.6 + 2 H s 0.1 3.3 92.2 1.3 0.0 4.1 + 2 H pz 0.0 0.0 0.0 0.0 6.4 0.0 + + +------------------------------------------------------------- + Forming the transition density ... done in 0.0 sec +------------------------------------------------------------- +Memory for address arrays ... done +Make address arrays ... done +Memory for buffers ... done +Setting up spin-function prototypes ... (MAXOPEN=4) 2 4 6 done +Trivial cases - DOMO's ... done ( 0.0 MB) +Number of open shells ... 2 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Number of open shells ... 4 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Coupling container construction done +Memory for address arrays ... done +Make address arrays ... done +Memory for buffers ... done +Setting up spin-function prototypes ... (MAXOPEN=4) 0 2 4 6 done +Trivial cases - DOMO's ... done ( 0.0 MB) +Number of open shells ... 0 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Number of open shells ... 2 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Number of open shells ... 4 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Coupling container construction done + +-------------- +CASSCF TIMINGS +-------------- + +Total time ... 3.5 sec +Sum of individual times ... 3.1 sec ( 90.2%) + +Calculation of AO operators + F(Core) operator ... 0.1 sec ( 1.5%) + G(Act) operator ... 0.1 sec ( 1.7%) +Calculation of MO transformed quantities + J(MO) operators ... 1.4 sec ( 41.2%) + AO->MO one electron integrals ... 0.0 sec ( 0.0%) +Configuration interaction steps + CI-setup phase ... 0.2 sec ( 5.3%) + CI-solution phase ... 1.3 sec ( 38.9%) + Generation of densities ... 0.0 sec ( 0.9%) +Orbital improvement steps + Orbital gradient ... 0.0 sec ( 0.1%) + O(1) converger ... 0.0 sec ( 0.3%) +CPCM steps + Total CPCM time ... 0.0 sec ( 0.1%) +Properties ... 0.0 sec ( 0.2%) + SOC integral calculation ... 0.0 sec ( 0.0%) + SSC RMEs (incl. integrals) ... 0.0 sec ( 0.0%) + SOC RMEs ... 0.0 sec ( 0.0%) + +Maximum memory used throughout the entire CASSCF-calculation: 31.9 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +------------------------------------------------------------------------------ + ORCA PROPERTY INTEGRAL CALCULATIONS +------------------------------------------------------------------------------ + +GBWName ... ho-h_cas_aDZ_scanSA.gbw +Number of atoms ... 3 +Number of basis functions ... 47 +Max core memory ... 2000 MB + +Dipole integrals ... YES +Quadrupole integrals ... NO +Linear momentum integrals ... NO +Angular momentum integrals ... YES +Higher moments length integrals ... NO +Higher moments velocity integrals ... NO +Kinetic energy integrals ... NO +GIAO right hand sides ... NO +GIAO dipole derivative integrals ... NO +SOC integrals ... NO +EPR diamagnetic integrals (GIAO) ... NO +EPR gauge integrals ... NO +Field gradient integrals ... NO ( 0 nuclei) +Spin-dipole/Fermi contact integrals ... NO ( 0 nuclei) +Contact density integrals ... NO ( 0 nuclei) +Nucleus-orbit integrals ... NO ( 0 nuclei) +Geometric perturbations ... NO ( 3 nuclei) + +Choice of electric origin ... Center of mass +Position of electric origin ... ( -0.1658, -2.1407, -0.0080) +Choice of magnetic origin ... GIAO +Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) + +Calculating integrals ... Electric Dipole (Length) done ( 0.0 sec) +Calculating integrals ... Angular Momentum (ElOri) done ( 0.0 sec) + +Property integrals calculated in 0.0 sec + +Maximum memory used throughout the entire PROPINT-calculation: 3.7 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + ORCA-CASSCF +------------------------------------------------------------------------------- + +Setting up the integral package ... done + + +========================================== +CASSCF UV, CD spectra and dipole moments +========================================== + +---------------------------------------------------------------------------------------------------- + ABSORPTION SPECTRUM VIA TRANSITION ELECTRIC DIPOLE MOMENTS +---------------------------------------------------------------------------------------------------- + Transition Energy Energy Wavelength fosc(D2) D2 DX DY DZ + (eV) (cm-1) (nm) (au**2) (au) (au) (au) +---------------------------------------------------------------------------------------------------- + 0-1A -> 1-1A 0.594398 4794.1 2085.9 0.000002264 0.00016 0.00000 -0.00000 0.01247 + +------------------------------------------------------------------------------------------ + CD SPECTRUM VIA TRANSITION ELECTRIC DIPOLE MOMENTS +------------------------------------------------------------------------------------------ + Transition Energy Energy Wavelength R MX MY MZ + (eV) (cm-1) (nm) (1e40*cgs) (au) (au) (au) +------------------------------------------------------------------------------------------ + 0-1A -> 1-1A 0.594398 4794.1 2085.9 0.00000 -0.46435 -0.09008 -0.00000 +Calculating Transition_Moments ... + +-------------- +CASSCF TIMINGS +-------------- + +Total time ... 0.2 sec +Sum of individual times ... 0.1 sec ( 50.4%) + +Calculation of AO operators +Calculation of MO transformed quantities +Configuration interaction steps + CI-setup phase ... 0.1 sec ( 50.4%) +Orbital improvement steps + +Maximum memory used throughout the entire CASSCF-calculation: 31.9 MB + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -75.919601475831 +------------------------- -------------------- + + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) +Two-electron gradient (SHARK) ... done ( 0.0 sec) + +WARNING: THERE ARE 3 CONSTRAINED CARTESIAN COORDINATES + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 O : 0.000297593 0.002726035 0.000000000 + 2 H : -0.000792241 -0.000120438 -0.000000000 + 3 H : 0.000494648 -0.002605596 -0.000000000 + +Difference to translation invariance: + : 0.0000000000 0.0000000000 0.0000000000 + +Difference to rotation invariance: + : -0.0000000000 0.0000000000 0.0000181742 + +Norm of the Cartesian gradient ... 0.0038981775 +RMS gradient ... 0.0012993925 +MAX gradient ... 0.0027260349 + +------- +TIMINGS +------- + +Total SCF gradient time .... 0.039 sec + +Densities .... 0.002 sec ( 5.5%) +One electron gradient .... 0.004 sec ( 10.5%) +Two electron gradient .... 0.019 sec ( 48.9%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 11.5 MB +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (2022 redundants) done +Validating the new internal coordinates .... (2022 redundants) done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 3 +Number of internal coordinates .... 6 +Current Energy .... -75.919601476 Eh +Current gradient norm .... 0.003898177 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.300 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.999992098 +Lowest eigenvalues of augmented Hessian: + -0.000001180 0.003506694 0.504211872 41.461640697 284.957736819 +Length of the computed step .... 0.003975510 +The final length of the internal step .... 0.003975510 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0016229953 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0008237242 RMS(Int)= 0.0016221898 +Imposing constraints: + Iter 0: RMS(Cart)= 0.0000029439 RMS(Int)= 0.0000045402 +CONVERGED +done +Storing new coordinates .... done +The predicted energy change is .... -0.000000590 +Previously predicted energy change .... -0.000006119 +Actually observed energy change .... -0.000007044 +Ratio of predicted to observed change .... 1.151110013 +New trust radius .... 0.450000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0000070442 0.0000050000 NO + RMS gradient 0.0003091373 0.0001000000 NO + MAX gradient 0.0007203070 0.0003000000 NO + RMS step 0.0016229953 0.0020000000 YES + MAX step 0.0030287180 0.0040000000 YES + ........................................................ + Max(Bonds) 0.0016 Max(Angles) 0.09 + Max(Dihed) 0.00 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(H 1,O 0) 0.9780 -0.000595 0.0008 0.9787 + 2. B(H 2,O 0) 2.1400 -0.001893 -0.0000 2.1400 C + 3. B(H 2,H 1) 2.3579 -0.000774 0.0016 2.3595 + 4. A(H 1,O 0,H 2) 90.33 0.000714 0.09 90.41 + 5. A(O 0,H 1,H 2) 65.17 -0.000645 -0.08 65.09 + 6. A(O 0,H 2,H 1) 24.50 -0.000069 -0.00 24.50 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 8.303 %) +Internal coordinates : 0.000 s ( 0.433 %) +B/P matrices and projection : 0.000 s ( 3.101 %) +Hessian update/contruction : 0.001 s (48.149 %) +Making the step : 0.000 s ( 1.200 %) +Converting the step to Cartesian: 0.000 s ( 1.300 %) +Storing new data : 0.000 s (15.805 %) +Checking convergence : 0.000 s ( 0.300 %) +Final printing : 0.001 s (21.340 %) +Total time : 0.003 s + +Time for energy+gradient : 12.028 s +Time for complete geometry iter : 13.344 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 7 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + O -0.119731 -1.259893 -0.004254 + H 0.843470 -1.086319 -0.004254 + H -0.514307 0.843416 -0.004254 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 O 8.0000 0 15.999 -0.226260 -2.380852 -0.008039 + 1 H 1.0000 0 1.008 1.593928 -2.052846 -0.008039 + 2 H 1.0000 0 1.008 -0.971900 1.593826 -0.008039 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + H 1 0 0 0.978716128213 0.00000000 0.00000000 + H 1 2 0 2.139999955627 90.40972743 0.00000000 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + H 1 0 0 1.849505445175 0.00000000 0.00000000 + H 1 2 0 4.044013842738 90.40972743 0.00000000 + + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021, v3 2022-2024 +------------------------------------------------------------------------------ + + +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 3 +Number of basis functions ... 47 +Number of shells ... 25 +Maximum angular momentum ... 2 +Integral batch strategy ... SHARK/LIBINT Hybrid +RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) +Printlevel ... 1 +Contraction scheme used ... PARTIAL GENERAL contraction +Prescreening option ... SCHWARTZ + Thresh ... 2.500e-11 + Tcut ... 2.500e-12 + Tpresel ... 2.500e-12 +Coulomb Range Separation ... NOT USED +Exchange Range Separation ... NOT USED +Multipole approximations ... NOT USED +Finite Nucleus Model ... NOT USED +CABS basis ... NOT available +Auxiliary Coulomb fitting basis ... NOT available +Auxiliary J/K fitting basis ... NOT available +Auxiliary Correlation fitting basis ... NOT available +Auxiliary 'external' fitting basis ... NOT available + +Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 25 +Save PGC pre-screening integrals ... done ( 0.0 sec) Dimension = 25 +Calculate PGC overlap integrals ... done ( 0.0 sec) Dimension = 19 +Calculating pre-screening integrals (ORCA) ... done ( 0.1 sec) Dimension = 19 +Check shell pair data ... done ( 0.0 sec) +Shell pair information +Shell pair cut-off parameter TPreSel ... 2.5e-12 +Total number of shell pairs ... 325 +Shell pairs after pre-screening ... 325 +Total number of primitive shell pairs ... 505 +Primitive shell pairs kept ... 486 + la=0 lb=0: 136 shell pairs + la=1 lb=0: 112 shell pairs + la=1 lb=1: 28 shell pairs + la=2 lb=0: 32 shell pairs + la=2 lb=1: 14 shell pairs + la=2 lb=2: 3 shell pairs + +Calculating one electron integrals ... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 6.527984359179 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 3.181e-03 +Time for diagonalization ... 0.001 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.001 sec +Total time needed ... 0.005 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit +Diffuse basis detected: some atoms will have their outermost + angular grid increased by 1. + +Total number of grid points ... 13604 +Total number of batches ... 214 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4535 + +--------------------- +SHARK GRID GENERATION +--------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit +Diffuse basis detected: some atoms will have their outermost + angular grid increased by 1. +Steep s-basis detected: some atoms will have their radial + grid points doubled. + +Total number of grid points ... 20164 +Total number of batches ... 317 +Average number of points per batch ... 63 +Average number of grid points per atom ... 6721 +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 0.3 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 11.4 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +Occupation numbers will be reassigned to an Aufbau configuration + **** ENERGY FILE WAS UPDATED (ho-h_cas_aDZ_scanSA.en.tmp) **** +Finished Guess after 0.3 sec +Maximum memory used throughout the entire GUESS-calculation: 3.6 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + ORCA-CASSCF +------------------------------------------------------------------------------- + +Setting up the integral package ... Building the CAS space ... done (35 configurations for Mult=3) +Building the CAS space ... done (45 configurations for Mult=1) + +SYSTEM-SPECIFIC SETTINGS: +Number of active electrons ... 6 +Number of active orbitals ... 5 +Total number of electrons ... 10 +Total number of orbitals ... 41 + +Determined orbital ranges: + Internal 0 - 1 ( 2 orbitals) + Active 2 - 6 ( 5 orbitals) + External 7 - 40 ( 34 orbitals) +Number of rotation parameters ... 248 + +CI-STEP: +CI strategy ... General CI +Number of multiplicity blocks ... 2 +BLOCK 0 WEIGHT= 0.5000 + Multiplicity ... 3 + #(Configurations) ... 35 + #(CSFs) ... 45 + #(Roots) ... 1 + ROOT=0 WEIGHT= 0.500000 + +BLOCK 1 WEIGHT= 0.5000 + Multiplicity ... 1 + #(Configurations) ... 45 + #(CSFs) ... 50 + #(Roots) ... 2 + ROOT=0 WEIGHT= 0.250000 + ROOT=1 WEIGHT= 0.250000 + + PrintLevel ... 1 + N(GuessMat) ... 2048 + MaxDim(CI) ... 10 + MaxIter(CI) ... 64 + Energy Tolerance CI ... 2.50e-09 + Residual Tolerance CI ... 2.50e-09 + Shift(CI) ... 1.00e-04 + +INTEGRAL-TRANSFORMATION-STEP: + Algorithm ... EXACT + +ORBITAL-IMPROVEMENT-STEP: + Algorithm ... SuperCI(PT) + Default Parametrization ... CAYLEY + Act-Act rotations ... depends on algorithm used + + Note: SuperCI(PT) will ignore FreezeIE, FreezeAct and FreezeGrad. In general Default settings are encouraged. + In conjunction with ShiftUp, ShiftDn or GradScaling the performance of SuperCI(PT) is less optimal. + + MaxRot ... 2.00e-01 + Max. no of vectors (DIIS) ... 15 + DThresh (cut-off) metric ... 1.00e-06 + Switch step at gradient ... 3.00e-02 + Switch step at iteration ... 50 + Switch step to ... SuperCI(PT) + +SCF-SETTINGS: + Incremental ... on + RIJCOSX approximation ... off + RI-JK approximation ... off + AO integral handling ... DIRECT + Integral Neglect Thresh ... 2.50e-11 + Primitive cutoff TCut ... 2.50e-12 + Energy convergence tolerance ... 2.50e-08 + Orbital gradient convergence ... 2.50e-04 + Max. number of iterations ... 75 + + +FINAL ORBITALS: + Active Orbitals ... natural + Internal Orbitals ... canonical + External Orbitals ... canonical + +------------------ +CAS-SCF ITERATIONS +------------------ + + +MACRO-ITERATION 1: + --- Inactive Energy E0 = -64.22056036 Eh +CI-ITERATION 0: + -75.915673139 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.934446456 0.000000000000 ( 0.00) + -75.912608415 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + + <<<<<<<<<<<<<<<<<>>>>>>>>>>>>>>>>> + +BLOCK 0 MULT= 3 NROOTS= 1 +ROOT 0: E= -75.9156731389 Eh + 0.97082 [ 34]: 22110 + 0.01578 [ 29]: 21120 + 0.01090 [ 3]: 02112 + +BLOCK 1 MULT= 1 NROOTS= 2 +ROOT 0: E= -75.9344464555 Eh + 0.64652 [ 38]: 21210 + 0.30060 [ 44]: 22200 + 0.03922 [ 31]: 20220 + 0.00727 [ 2]: 01212 + 0.00322 [ 7]: 02202 +ROOT 1: E= -75.9126084148 Eh 0.594 eV 4792.9 cm**-1 + 0.96376 [ 43]: 22110 + 0.02310 [ 36]: 21120 + 0.01085 [ 5]: 02112 + + <<<<<<<<<<<<<<<<<>>>>>>>>>>>>>>>>> + + E(CAS)= -75.919600287 Eh DE= 0.000000e+00 + --- Energy gap subspaces: Ext-Act = -0.624 Act-Int = 0.372 + N(occ)= 1.97569 1.80155 1.24983 0.94826 0.02468 + ||g|| = 1.155984e-02 Max(G)= 1.086082e-02 Rot=6,0 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.000666251 Max(X)(6,1) = 0.000410170 + --- SFit(Active Orbitals) + +MACRO-ITERATION 2: + --- Inactive Energy E0 = -64.22020429 Eh +CI-ITERATION 0: + -75.915673997 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.934450361 0.000000000000 ( 0.00) + -75.912609871 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.919602057 Eh DE= -1.769519e-06 + --- Energy gap subspaces: Ext-Act = -0.623 Act-Int = 0.371 + N(occ)= 1.97569 1.80155 1.24983 0.94826 0.02467 + ||g|| = 1.114819e-03 Max(G)= 5.540928e-04 Rot=6,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.000357360 Max(X)(2,1) = -0.000306657 + --- SFit(Active Orbitals) + +MACRO-ITERATION 3: + --- Inactive Energy E0 = -64.22060208 Eh +CI-ITERATION 0: + -75.915674451 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.934449325 0.000000000000 ( 0.00) + -75.912610323 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.919602137 Eh DE= -8.072971e-08 + --- Energy gap subspaces: Ext-Act = -0.623 Act-Int = 0.372 + N(occ)= 1.97569 1.80155 1.24983 0.94826 0.02467 + ||g|| = 6.414768e-04 Max(G)= 4.117332e-04 Rot=6,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.000226736 Max(X)(2,1) = -0.000187599 + --- SFit(Active Orbitals) + +MACRO-ITERATION 4: + --- Inactive Energy E0 = -64.22090737 Eh +CI-ITERATION 0: + -75.915674594 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.934448916 0.000000000000 ( 0.00) + -75.912610612 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.919602179 Eh DE= -4.163574e-08 + --- Energy gap subspaces: Ext-Act = -0.623 Act-Int = 0.372 + N(occ)= 1.97569 1.80155 1.24983 0.94826 0.02468 + ||g|| = 3.520449e-04 Max(G)= 2.265235e-04 Rot=6,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.000186578 Max(X)(2,1) = -0.000159433 + --- SFit(Active Orbitals) + +MACRO-ITERATION 5: + --- Inactive Energy E0 = -64.22163651 Eh +CI-ITERATION 0: + -75.915674607 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.934448677 0.000000000000 ( 0.00) + -75.912610937 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.919602207 Eh DE= -2.781336e-08 + --- Energy gap subspaces: Ext-Act = -0.623 Act-Int = 0.372 + N(occ)= 1.97568 1.80155 1.24983 0.94826 0.02469 + ||g|| = 8.689378e-05 Max(G)= 5.333179e-05 Rot=6,0 + ---- THE CAS-SCF GRADIENT HAS CONVERGED ---- + --- FINALIZING ORBITALS --- + ---- DOING ONE FINAL ITERATION FOR PRINTING ---- + --- Canonicalize Internal Space + --- Canonicalize External Space + +MACRO-ITERATION 6: + --- Inactive Energy E0 = -64.22163651 Eh + --- All densities will be recomputed +CI-ITERATION 0: + -75.915674607 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.934448677 0.000000000000 ( 0.00) + -75.912610937 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.919602207 Eh DE= -1.153921e-11 + --- Energy gap subspaces: Ext-Act = -0.623 Act-Int = 0.372 + N(occ)= 1.97568 1.80155 1.24983 0.94826 0.02469 + ||g|| = 8.689373e-05 Max(G)= -5.333188e-05 Rot=6,0 +-------------- +CASSCF RESULTS +-------------- + +Final CASSCF energy : -75.919602207 Eh -2065.8774 eV + + +--------------------------------------------- +CAS-SCF STATES FOR BLOCK 0 MULT= 3 NROOTS= 1 +--------------------------------------------- + +ROOT 0: E= -75.9156746066 Eh + 0.97081 [ 34]: 22110 + 0.01579 [ 29]: 21120 + 0.01090 [ 3]: 02112 + + +--------------------------------------------- +CAS-SCF STATES FOR BLOCK 1 MULT= 1 NROOTS= 2 +--------------------------------------------- + +ROOT 0: E= -75.9344486765 Eh + 0.64648 [ 38]: 21210 + 0.30063 [ 44]: 22200 + 0.03922 [ 31]: 20220 + 0.00728 [ 2]: 01212 + 0.00322 [ 7]: 02202 +ROOT 1: E= -75.9126109373 Eh 0.594 eV 4792.8 cm**-1 + 0.96375 [ 43]: 22110 + 0.02311 [ 36]: 21120 + 0.01085 [ 5]: 02112 + + +----------------------------- +SA-CASSCF TRANSITION ENERGIES +------------------------------ + +LOWEST ROOT (ROOT 0 ,MULT 1) = -75.934448677 Eh -2066.281 eV + +STATE ROOT MULT DE/a.u. DE/eV DE/cm**-1 + 1: 0 3 0.018774 0.511 4120.4 + 2: 1 1 0.021838 0.594 4792.8 + + +-------------- +DENSITY MATRIX +-------------- + + 0 1 2 3 4 + 0 1.975676 -0.000000 -0.000000 0.000000 -0.000000 + 1 -0.000000 1.801551 -0.000000 -0.000000 -0.000000 + 2 -0.000000 -0.000000 1.249826 0.000000 0.000000 + 3 0.000000 -0.000000 0.000000 0.948261 -0.000000 + 4 -0.000000 -0.000000 0.000000 -0.000000 0.024686 +Trace of the electron density: 6.000000 +Extracting Spin-Density from 2-RDM (MULT=3) ... done +Extracting Spin-Density from 2-RDM (MULT=1) ... done + +------------------- +SPIN-DENSITY MATRIX +------------------- + + 0 1 2 3 4 + 0 0.000416 0.000067 -0.000000 0.000766 -0.017998 + 1 0.000067 0.008279 0.000000 0.062796 0.001562 + 2 -0.000000 0.000000 0.499021 -0.000000 -0.000000 + 3 0.000766 0.062796 -0.000000 0.491690 -0.000976 + 4 -0.017998 0.001562 -0.000000 -0.000976 0.000594 +Trace of the spin density: 1.000000 + +----------------- +ENERGY COMPONENTS +----------------- + +One electron energy : -117.378309341 Eh -3194.0262 eV +Two electron energy : 34.930722776 Eh 950.5133 eV +Nuclear repulsion energy : 6.527984359 Eh 177.6355 eV + ---------------- + -75.919602207 + +Kinetic energy : 75.864539179 Eh 2064.3791 eV +Potential energy : -151.784141385 Eh -4130.2565 eV +Virial ratio : -2.000725807 + ---------------- + -75.919602207 + +Core energy : -64.221636508 Eh -1747.5596 eV + + +---------------------------- +LOEWDIN REDUCED ACTIVE MOs +---------------------------- + + 0 1 2 3 4 5 + -20.63486 -1.17216 -0.79984 -0.48914 -0.32789 -0.14980 + 2.00000 2.00000 1.97568 1.80155 1.24983 0.94826 + -------- -------- -------- -------- -------- -------- + 0 O s 99.5 75.4 2.5 0.0 0.0 1.5 + 0 O pz 0.0 0.0 0.0 0.0 93.8 0.0 + 0 O px 0.0 8.8 61.5 3.0 0.0 0.4 + 0 O py 0.0 0.5 2.3 83.7 0.0 9.8 + 1 H s 0.1 4.5 29.5 0.0 0.0 1.3 + 1 H pz 0.0 0.0 0.0 0.0 6.0 0.0 + 1 H px 0.4 9.1 2.5 0.2 0.0 0.2 + 1 H py 0.0 0.4 0.1 6.2 0.0 0.3 + 2 H s 0.0 0.4 0.0 5.7 0.0 84.0 + + 6 7 8 9 10 11 + 0.68069 0.05769 0.08603 0.18850 0.19250 0.23958 + 0.02469 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 O s 6.8 0.4 0.7 2.3 0.0 3.7 + 0 O pz 0.0 0.0 0.0 0.0 90.0 0.0 + 0 O px 39.3 0.4 1.8 58.0 0.0 26.2 + 0 O py 1.2 3.2 0.3 28.6 0.0 53.4 + 0 O dx2y2 5.1 0.0 0.1 0.3 0.0 2.9 + 1 H s 34.2 90.8 2.2 2.0 0.0 3.1 + 1 H px 10.0 1.5 0.0 0.5 0.0 0.6 + 2 H s 0.1 3.3 92.2 1.3 0.0 4.1 + 2 H pz 0.0 0.0 0.0 0.0 6.4 0.0 + + +------------------------------------------------------------- + Forming the transition density ... done in 0.0 sec +------------------------------------------------------------- +Memory for address arrays ... done +Make address arrays ... done +Memory for buffers ... done +Setting up spin-function prototypes ... (MAXOPEN=4) 2 4 6 done +Trivial cases - DOMO's ... done ( 0.0 MB) +Number of open shells ... 2 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Number of open shells ... 4 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Coupling container construction done +Memory for address arrays ... done +Make address arrays ... done +Memory for buffers ... done +Setting up spin-function prototypes ... (MAXOPEN=4) 0 2 4 6 done +Trivial cases - DOMO's ... done ( 0.0 MB) +Number of open shells ... 0 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Number of open shells ... 2 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Number of open shells ... 4 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Coupling container construction done + +-------------- +CASSCF TIMINGS +-------------- + +Total time ... 4.5 sec +Sum of individual times ... 4.1 sec ( 92.1%) + +Calculation of AO operators + F(Core) operator ... 0.1 sec ( 1.5%) + G(Act) operator ... 0.1 sec ( 1.4%) +Calculation of MO transformed quantities + J(MO) operators ... 1.4 sec ( 32.4%) + AO->MO one electron integrals ... 0.0 sec ( 0.0%) +Configuration interaction steps + CI-setup phase ... 0.2 sec ( 4.2%) + CI-solution phase ... 2.3 sec ( 51.2%) + Generation of densities ... 0.0 sec ( 0.2%) +Orbital improvement steps + Orbital gradient ... 0.0 sec ( 0.1%) + O(1) converger ... 0.0 sec ( 0.9%) +CPCM steps + Total CPCM time ... 0.0 sec ( 0.1%) +Properties ... 0.0 sec ( 0.1%) + SOC integral calculation ... 0.0 sec ( 0.0%) + SSC RMEs (incl. integrals) ... 0.0 sec ( 0.0%) + SOC RMEs ... 0.0 sec ( 0.0%) + +Maximum memory used throughout the entire CASSCF-calculation: 32.1 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +------------------------------------------------------------------------------ + ORCA PROPERTY INTEGRAL CALCULATIONS +------------------------------------------------------------------------------ + +GBWName ... ho-h_cas_aDZ_scanSA.gbw +Number of atoms ... 3 +Number of basis functions ... 47 +Max core memory ... 2000 MB + +Dipole integrals ... YES +Quadrupole integrals ... NO +Linear momentum integrals ... NO +Angular momentum integrals ... YES +Higher moments length integrals ... NO +Higher moments velocity integrals ... NO +Kinetic energy integrals ... NO +GIAO right hand sides ... NO +GIAO dipole derivative integrals ... NO +SOC integrals ... NO +EPR diamagnetic integrals (GIAO) ... NO +EPR gauge integrals ... NO +Field gradient integrals ... NO ( 0 nuclei) +Spin-dipole/Fermi contact integrals ... NO ( 0 nuclei) +Contact density integrals ... NO ( 0 nuclei) +Nucleus-orbit integrals ... NO ( 0 nuclei) +Geometric perturbations ... NO ( 3 nuclei) + +Choice of electric origin ... Center of mass +Position of electric origin ... ( -0.1661, -2.1401, -0.0080) +Choice of magnetic origin ... GIAO +Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) + +Calculating integrals ... Electric Dipole (Length) done ( 0.0 sec) +Calculating integrals ... Angular Momentum (ElOri) done ( 0.0 sec) + +Property integrals calculated in 0.0 sec + +Maximum memory used throughout the entire PROPINT-calculation: 3.7 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + ORCA-CASSCF +------------------------------------------------------------------------------- + +Setting up the integral package ... done + + +========================================== +CASSCF UV, CD spectra and dipole moments +========================================== + +---------------------------------------------------------------------------------------------------- + ABSORPTION SPECTRUM VIA TRANSITION ELECTRIC DIPOLE MOMENTS +---------------------------------------------------------------------------------------------------- + Transition Energy Energy Wavelength fosc(D2) D2 DX DY DZ + (eV) (cm-1) (nm) (au**2) (au) (au) (au) +---------------------------------------------------------------------------------------------------- + 0-1A -> 1-1A 0.594235 4792.8 2086.5 0.000002192 0.00015 -0.00000 0.00000 -0.01227 + +------------------------------------------------------------------------------------------ + CD SPECTRUM VIA TRANSITION ELECTRIC DIPOLE MOMENTS +------------------------------------------------------------------------------------------ + Transition Energy Energy Wavelength R MX MY MZ + (eV) (cm-1) (nm) (1e40*cgs) (au) (au) (au) +------------------------------------------------------------------------------------------ + 0-1A -> 1-1A 0.594235 4792.8 2086.5 0.00000 0.46442 0.08965 0.00000 +Calculating Transition_Moments ... + +-------------- +CASSCF TIMINGS +-------------- + +Total time ... 0.2 sec +Sum of individual times ... 0.1 sec ( 57.4%) + +Calculation of AO operators +Calculation of MO transformed quantities +Configuration interaction steps + CI-setup phase ... 0.1 sec ( 57.4%) +Orbital improvement steps + +Maximum memory used throughout the entire CASSCF-calculation: 32.1 MB + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -75.919602206754 +------------------------- -------------------- + + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) +Two-electron gradient (SHARK) ... done ( 0.0 sec) + +WARNING: THERE ARE 3 CONSTRAINED CARTESIAN COORDINATES + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 O : -0.000338986 0.002625224 0.000000000 + 2 H : -0.000151167 -0.000022992 -0.000000000 + 3 H : 0.000490153 -0.002602232 -0.000000000 + +Difference to translation invariance: + : 0.0000000000 -0.0000000000 0.0000000000 + +Difference to rotation invariance: + : -0.0000000000 0.0000000000 -0.0000001366 + +Norm of the Cartesian gradient ... 0.0037472596 +RMS gradient ... 0.0012490865 +MAX gradient ... 0.0026252241 + +------- +TIMINGS +------- + +Total SCF gradient time .... 0.024 sec + +Densities .... 0.000 sec ( 2.0%) +One electron gradient .... 0.004 sec ( 17.2%) +Two electron gradient .... 0.019 sec ( 77.2%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 11.5 MB +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (2022 redundants) done +Validating the new internal coordinates .... (2022 redundants) done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 3 +Number of internal coordinates .... 6 +Current Energy .... -75.919602207 Eh +Current gradient norm .... 0.003747260 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.450 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.999999524 +Lowest eigenvalues of augmented Hessian: + -0.000000053 0.003470563 0.414020383 28.267179521 211.933167083 +Length of the computed step .... 0.000975435 +The final length of the internal step .... 0.000975435 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0003982196 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0002023353 RMS(Int)= 0.0003982155 +Imposing constraints: + Iter 0: RMS(Cart)= 0.0000000531 RMS(Int)= 0.0000000818 +CONVERGED +done +Storing new coordinates .... done +The predicted energy change is .... -0.000000026 +Previously predicted energy change .... -0.000000590 +Actually observed energy change .... -0.000000731 +Ratio of predicted to observed change .... 1.239264529 +New trust radius .... 0.675000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0000007309 0.0000050000 YES + RMS gradient 0.0000588247 0.0001000000 YES + MAX gradient 0.0001370500 0.0003000000 YES + RMS step 0.0003982196 0.0020000000 YES + MAX step 0.0007554389 0.0040000000 YES + ........................................................ + Max(Bonds) 0.0004 Max(Angles) 0.02 + Max(Dihed) 0.00 Max(Improp) 0.00 + --------------------------------------------------------------------- + + ***********************HURRAY******************** + *** THE OPTIMIZATION HAS CONVERGED *** + ************************************************* + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + + --- Optimized Parameters --- + (Angstroem and degrees) + + Definition OldVal dE/dq Step FinalVal + ---------------------------------------------------------------------------- + 1. B(H 1,O 0) 0.9787 -0.000008 0.0002 0.9789 + 2. B(H 2,O 0) 2.1400 -0.001930 -0.0000 2.1400 C + 3. B(H 2,H 1) 2.3595 -0.000711 0.0004 2.3599 + 4. A(H 1,O 0,H 2) 90.41 0.000625 0.02 90.43 + 5. A(O 0,H 1,H 2) 65.08 -0.000694 -0.02 65.06 + 6. A(O 0,H 2,H 1) 24.51 0.000069 0.00 24.51 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 1.434 %) +Internal coordinates : 0.000 s ( 0.056 %) +B/P matrices and projection : 0.000 s ( 0.407 %) +Hessian update/contruction : 0.021 s (88.536 %) +Making the step : 0.000 s ( 0.518 %) +Converting the step to Cartesian: 0.000 s ( 0.347 %) +Storing new data : 0.001 s ( 2.863 %) +Checking convergence : 0.000 s ( 0.120 %) +Final printing : 0.001 s ( 5.704 %) +Total time : 0.023 s + ******************************************************* + *** FINAL ENERGY EVALUATION AT THE STATIONARY POINT *** + *** (AFTER 7 CYCLES) *** + ******************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + O -0.119786 -1.259791 -0.004254 + H 0.843645 -1.086512 -0.004254 + H -0.514426 0.843507 -0.004254 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 O 8.0000 0 15.999 -0.226364 -2.380659 -0.008039 + 1 H 1.0000 0 1.008 1.594257 -2.053209 -0.008039 + 2 H 1.0000 0 1.008 -0.972125 1.593996 -0.008039 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + H 1 0 0 0.978889742516 0.00000000 0.00000000 + H 1 2 0 2.139999958509 90.43081760 0.00000000 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + H 1 0 0 1.849833528659 0.00000000 0.00000000 + H 1 2 0 4.044013848184 90.43081760 0.00000000 + +--------------------- +BASIS SET INFORMATION +--------------------- +There are 2 groups of distinct atoms + + Group 1 Type O : 18s5p2d contracted to 4s3p2d pattern {8811/311/11} + Group 2 Type H : 5s2p contracted to 3s2p pattern {311/11} + +Atom 0O basis set group => 1 +Atom 1H basis set group => 2 +Atom 2H basis set group => 2 + +------------------------- +BASIS SET IN INPUT FORMAT +------------------------- + + # Basis set for element : H + NewGTO H + S 3 + 1 13.0100000000 0.0334987264 + 2 1.9620000000 0.2348008012 + 3 0.4446000000 0.8136829579 + S 1 + 1 0.1220000000 1.0000000000 + S 1 + 1 0.0297400000 1.0000000000 + P 1 + 1 0.7270000000 1.0000000000 + P 1 + 1 0.1410000000 1.0000000000 + end; + + # Basis set for element : O + NewGTO O + S 8 + 1 11720.0000000000 0.0007096459 + 2 1759.0000000000 0.0054672723 + 3 400.8000000000 0.0278231186 + 4 113.7000000000 0.1047477397 + 5 37.0300000000 0.2829208464 + 6 13.2700000000 0.4484952387 + 7 5.0250000000 0.2708168852 + 8 1.0130000000 0.0154502916 + S 8 + 1 11720.0000000000 -0.0003144434 + 2 1759.0000000000 -0.0024821377 + 3 400.8000000000 -0.0123163554 + 4 113.7000000000 -0.0505389173 + 5 37.0300000000 -0.1393849033 + 6 13.2700000000 -0.3250774948 + 7 5.0250000000 -0.2298483076 + 8 1.0130000000 1.0953793468 + S 1 + 1 0.3023000000 1.0000000000 + S 1 + 1 0.0789600000 1.0000000000 + P 3 + 1 17.7000000000 0.0626791663 + 2 3.8540000000 0.3335365659 + 3 1.0460000000 0.7412396416 + P 1 + 1 0.2753000000 1.0000000000 + P 1 + 1 0.0685600000 1.0000000000 + D 1 + 1 1.1850000000 1.0000000000 + D 1 + 1 0.3320000000 1.0000000000 + end; + + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA STARTUP CALCULATIONS +------------------------------------------------------------------------------ +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021, v3 2022-2024 +------------------------------------------------------------------------------ + + +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 3 +Number of basis functions ... 47 +Number of shells ... 25 +Maximum angular momentum ... 2 +Integral batch strategy ... SHARK/LIBINT Hybrid +RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) +Printlevel ... 1 +Contraction scheme used ... PARTIAL GENERAL contraction +Prescreening option ... SCHWARTZ + Thresh ... 2.500e-11 + Tcut ... 2.500e-12 + Tpresel ... 2.500e-12 +Coulomb Range Separation ... NOT USED +Exchange Range Separation ... NOT USED +Multipole approximations ... NOT USED +Finite Nucleus Model ... NOT USED +CABS basis ... NOT available +Auxiliary Coulomb fitting basis ... NOT available +Auxiliary J/K fitting basis ... NOT available +Auxiliary Correlation fitting basis ... NOT available +Auxiliary 'external' fitting basis ... NOT available + +Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 25 +Save PGC pre-screening integrals ... done ( 0.0 sec) Dimension = 25 +Calculate PGC overlap integrals ... done ( 0.0 sec) Dimension = 19 +Calculating pre-screening integrals (ORCA) ... done ( 0.1 sec) Dimension = 19 +Check shell pair data ... done ( 0.0 sec) +Shell pair information +Shell pair cut-off parameter TPreSel ... 2.5e-12 +Total number of shell pairs ... 325 +Shell pairs after pre-screening ... 325 +Total number of primitive shell pairs ... 505 +Primitive shell pairs kept ... 486 + la=0 lb=0: 136 shell pairs + la=1 lb=0: 112 shell pairs + la=1 lb=1: 28 shell pairs + la=2 lb=0: 32 shell pairs + la=2 lb=1: 14 shell pairs + la=2 lb=2: 3 shell pairs + +Calculating one electron integrals ... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 6.527179192558 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 3.182e-03 +Time for diagonalization ... 0.000 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.001 sec +Total time needed ... 0.005 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit +Diffuse basis detected: some atoms will have their outermost + angular grid increased by 1. + +Total number of grid points ... 13604 +Total number of batches ... 214 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4535 + +--------------------- +SHARK GRID GENERATION +--------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit +Diffuse basis detected: some atoms will have their outermost + angular grid increased by 1. +Steep s-basis detected: some atoms will have their radial + grid points doubled. + +Total number of grid points ... 20164 +Total number of batches ... 317 +Average number of points per batch ... 63 +Average number of grid points per atom ... 6721 +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 0.3 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 11.4 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + ORCA GUESS + Start orbitals & Density for SCF / CASSCF +------------------------------------------------------------------------------- + +------------ +SCF SETTINGS +------------ +Hamiltonian: + Ab initio Hamiltonian Method .... Hartree-Fock(GTOs) + + +General Settings: + Integral files IntName .... ho-h_cas_aDZ_scanSA + Hartree-Fock type HFTyp .... CASSCF + Total Charge Charge .... 0 + Multiplicity Mult .... 1 + Number of Electrons NEL .... 10 + Basis Dimension Dim .... 41 + Nuclear Repulsion ENuc .... 6.5271791926 Eh + +--------------------- +INITIAL GUESS: MOREAD +--------------------- +Guess MOs are being read from file: ho-h_cas_aDZ_scanSA.gbw +Input Geometry matches current geometry (good) +Input basis set matches current basis set (good) +Occupation numbers will be reassigned to an Aufbau configuration +MOs were renormalized +Gram-Schmidt orthogonalization of all MOs with pivot on actives + ------------------ + INITIAL GUESS DONE ( 0.0 sec) + ------------------ + **** ENERGY FILE WAS UPDATED (ho-h_cas_aDZ_scanSA.en.tmp) **** +Finished Guess after 0.3 sec +Maximum memory used throughout the entire GUESS-calculation: 3.6 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + ORCA-CASSCF +------------------------------------------------------------------------------- + +Setting up the integral package ... Building the CAS space ... done (35 configurations for Mult=3) +Building the CAS space ... done (45 configurations for Mult=1) + +SYSTEM-SPECIFIC SETTINGS: +Number of active electrons ... 6 +Number of active orbitals ... 5 +Total number of electrons ... 10 +Total number of orbitals ... 41 + +Determined orbital ranges: + Internal 0 - 1 ( 2 orbitals) + Active 2 - 6 ( 5 orbitals) + External 7 - 40 ( 34 orbitals) +Number of rotation parameters ... 248 + +CI-STEP: +CI strategy ... General CI +Number of multiplicity blocks ... 2 +BLOCK 0 WEIGHT= 0.5000 + Multiplicity ... 3 + #(Configurations) ... 35 + #(CSFs) ... 45 + #(Roots) ... 1 + ROOT=0 WEIGHT= 0.500000 + +BLOCK 1 WEIGHT= 0.5000 + Multiplicity ... 1 + #(Configurations) ... 45 + #(CSFs) ... 50 + #(Roots) ... 2 + ROOT=0 WEIGHT= 0.250000 + ROOT=1 WEIGHT= 0.250000 + + PrintLevel ... 1 + N(GuessMat) ... 2048 + MaxDim(CI) ... 10 + MaxIter(CI) ... 64 + Energy Tolerance CI ... 2.50e-09 + Residual Tolerance CI ... 2.50e-09 + Shift(CI) ... 1.00e-04 + +INTEGRAL-TRANSFORMATION-STEP: + Algorithm ... EXACT + +ORBITAL-IMPROVEMENT-STEP: + Algorithm ... SuperCI(PT) + Default Parametrization ... CAYLEY + Act-Act rotations ... depends on algorithm used + + Note: SuperCI(PT) will ignore FreezeIE, FreezeAct and FreezeGrad. In general Default settings are encouraged. + In conjunction with ShiftUp, ShiftDn or GradScaling the performance of SuperCI(PT) is less optimal. + + MaxRot ... 2.00e-01 + Max. no of vectors (DIIS) ... 15 + DThresh (cut-off) metric ... 1.00e-06 + Switch step at gradient ... 3.00e-02 + Switch step at iteration ... 50 + Switch step to ... SuperCI(PT) + +SCF-SETTINGS: + Incremental ... on + RIJCOSX approximation ... off + RI-JK approximation ... off + AO integral handling ... DIRECT + Integral Neglect Thresh ... 2.50e-11 + Primitive cutoff TCut ... 2.50e-12 + Energy convergence tolerance ... 2.50e-08 + Orbital gradient convergence ... 2.50e-04 + Max. number of iterations ... 75 + + +FINAL ORBITALS: + Active Orbitals ... natural + Internal Orbitals ... canonical + External Orbitals ... canonical + +------------------ +CAS-SCF ITERATIONS +------------------ + + +MACRO-ITERATION 1: + --- Inactive Energy E0 = -64.22213183 Eh +CI-ITERATION 0: + -75.915675027 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.934447387 0.000000000000 ( 0.00) + -75.912611074 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + + <<<<<<<<<<<<<<<<<>>>>>>>>>>>>>>>>> + +BLOCK 0 MULT= 3 NROOTS= 1 +ROOT 0: E= -75.9156750272 Eh + 0.97080 [ 34]: 22110 + 0.01579 [ 29]: 21120 + 0.01091 [ 3]: 02112 + +BLOCK 1 MULT= 1 NROOTS= 2 +ROOT 0: E= -75.9344473875 Eh + 0.64648 [ 38]: 21210 + 0.30062 [ 44]: 22200 + 0.03922 [ 31]: 20220 + 0.00728 [ 2]: 01212 + 0.00322 [ 7]: 02202 +ROOT 1: E= -75.9126110744 Eh 0.594 eV 4792.5 cm**-1 + 0.96374 [ 43]: 22110 + 0.02311 [ 36]: 21120 + 0.01086 [ 5]: 02112 + + <<<<<<<<<<<<<<<<<>>>>>>>>>>>>>>>>> + + E(CAS)= -75.919602129 Eh DE= 0.000000e+00 + --- Energy gap subspaces: Ext-Act = -0.623 Act-Int = 0.372 + N(occ)= 1.97566 1.80155 1.24983 0.94826 0.02470 + ||g|| = 2.750757e-03 Max(G)= -2.587763e-03 Rot=6,0 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.000146841 Max(X)(6,1) = -0.000093451 + --- SFit(Active Orbitals) + +MACRO-ITERATION 2: + --- Inactive Energy E0 = -64.22208426 Eh +CI-ITERATION 0: + -75.915674925 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.934448009 0.000000000000 ( 0.00) + -75.912611050 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.919602227 Eh DE= -9.815101e-08 + --- Energy gap subspaces: Ext-Act = -0.623 Act-Int = 0.372 + N(occ)= 1.97566 1.80155 1.24983 0.94826 0.02470 + ||g|| = 2.540074e-04 Max(G)= -1.261113e-04 Rot=6,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.000088562 Max(X)(2,1) = 0.000077917 + --- SFit(Active Orbitals) + +MACRO-ITERATION 3: + --- Inactive Energy E0 = -64.22218176 Eh +CI-ITERATION 0: + -75.915675001 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.934447802 0.000000000000 ( 0.00) + -75.912611121 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.919602231 Eh DE= -4.124246e-09 + --- Energy gap subspaces: Ext-Act = -0.623 Act-Int = 0.372 + N(occ)= 1.97566 1.80155 1.24983 0.94826 0.02470 + ||g|| = 1.472525e-04 Max(G)= -9.441715e-05 Rot=6,1 + ---- THE CAS-SCF ENERGY HAS CONVERGED ---- + ---- THE CAS-SCF GRADIENT HAS CONVERGED ---- + --- FINALIZING ORBITALS --- + ---- DOING ONE FINAL ITERATION FOR PRINTING ---- + --- Canonicalize Internal Space + --- Canonicalize External Space + +MACRO-ITERATION 4: + --- Inactive Energy E0 = -64.22218176 Eh + --- All densities will be recomputed +CI-ITERATION 0: + -75.915675001 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.934447802 0.000000000000 ( 0.00) + -75.912611121 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.919602231 Eh DE= -7.105427e-14 + --- Energy gap subspaces: Ext-Act = -0.623 Act-Int = 0.372 + N(occ)= 1.97566 1.80155 1.24983 0.94826 0.02470 + ||g|| = 1.472525e-04 Max(G)= 9.441643e-05 Rot=6,1 +-------------- +CASSCF RESULTS +-------------- + +Final CASSCF energy : -75.919602231 Eh -2065.8774 eV + +---------------- +ORBITAL ENERGIES +---------------- + + NO OCC E(Eh) E(eV) + 0 2.0000 -20.634865 -561.5032 + 1 2.0000 -1.172171 -31.8964 + 2 1.9757 -0.799719 -21.7615 + 3 1.8016 -0.489131 -13.3099 + 4 1.2498 -0.327882 -8.9221 + 5 0.9483 -0.149794 -4.0761 + 6 0.0247 0.680421 18.5152 + 7 0.0000 0.057694 1.5699 + 8 0.0000 0.086034 2.3411 + 9 0.0000 0.188500 5.1294 + 10 0.0000 0.192503 5.2383 + 11 0.0000 0.239577 6.5192 + 12 0.0000 0.293406 7.9840 + 13 0.0000 0.319826 8.7029 + 14 0.0000 0.345450 9.4002 + 15 0.0000 0.392091 10.6694 + 16 0.0000 0.452116 12.3027 + 17 0.0000 0.476801 12.9744 + 18 0.0000 0.485313 13.2060 + 19 0.0000 0.776170 21.1207 + 20 0.0000 0.871818 23.7234 + 21 0.0000 1.015498 27.6331 + 22 0.0000 1.098856 29.9014 + 23 0.0000 1.108140 30.1540 + 24 0.0000 1.146835 31.2070 + 25 0.0000 1.252190 34.0738 + 26 0.0000 1.393912 37.9303 + 27 0.0000 1.447491 39.3882 + 28 0.0000 1.648021 44.8449 + 29 0.0000 1.829814 49.7918 + 30 0.0000 1.838882 50.0385 + 31 0.0000 1.919057 52.2202 + 32 0.0000 2.016504 54.8719 + 33 0.0000 2.144536 58.3558 + 34 0.0000 2.425345 65.9970 + 35 0.0000 2.791281 75.9546 + 36 0.0000 3.553594 96.6982 + 37 0.0000 3.639412 99.0334 + 38 0.0000 3.648041 99.2682 + 39 0.0000 3.665790 99.7512 + 40 0.0000 4.078907 110.9927 + + +--------------------------------------------- +CAS-SCF STATES FOR BLOCK 0 MULT= 3 NROOTS= 1 +--------------------------------------------- + +ROOT 0: E= -75.9156750013 Eh + 0.97080 [ 34]: 22110 + 0.01579 [ 29]: 21120 + 0.01091 [ 3]: 02112 + + +--------------------------------------------- +CAS-SCF STATES FOR BLOCK 1 MULT= 1 NROOTS= 2 +--------------------------------------------- + +ROOT 0: E= -75.9344478021 Eh + 0.64648 [ 38]: 21210 + 0.30062 [ 44]: 22200 + 0.03922 [ 31]: 20220 + 0.00728 [ 2]: 01212 + 0.00322 [ 7]: 02202 +ROOT 1: E= -75.9126111207 Eh 0.594 eV 4792.6 cm**-1 + 0.96374 [ 43]: 22110 + 0.02311 [ 36]: 21120 + 0.01086 [ 5]: 02112 + + +----------------------------- +SA-CASSCF TRANSITION ENERGIES +------------------------------ + +LOWEST ROOT (ROOT 0 ,MULT 1) = -75.934447802 Eh -2066.281 eV + +STATE ROOT MULT DE/a.u. DE/eV DE/cm**-1 + 1: 0 3 0.018773 0.511 4120.2 + 2: 1 1 0.021837 0.594 4792.6 + + +-------------- +DENSITY MATRIX +-------------- + + 0 1 2 3 4 + 0 1.975660 0.000000 0.000000 0.000000 0.000000 + 1 0.000000 1.801550 0.000000 0.000000 -0.000000 + 2 0.000000 0.000000 1.249826 -0.000000 -0.000000 + 3 0.000000 0.000000 -0.000000 0.948262 0.000000 + 4 0.000000 -0.000000 -0.000000 0.000000 0.024702 +Trace of the electron density: 6.000000 +Extracting Spin-Density from 2-RDM (MULT=3) ... done +Extracting Spin-Density from 2-RDM (MULT=1) ... done + +------------------- +SPIN-DENSITY MATRIX +------------------- + + 0 1 2 3 4 + 0 0.000416 -0.000067 -0.000000 -0.000766 0.018005 + 1 -0.000067 0.008279 -0.000000 0.062795 0.001563 + 2 -0.000000 -0.000000 0.499020 0.000000 0.000000 + 3 -0.000766 0.062795 0.000000 0.491691 -0.000975 + 4 0.018005 0.001563 0.000000 -0.000975 0.000594 +Trace of the spin density: 1.000000 + +----------------- +ENERGY COMPONENTS +----------------- + +One electron energy : -117.376912261 Eh -3193.9882 eV +Two electron energy : 34.930130837 Eh 950.4972 eV +Nuclear repulsion energy : 6.527179193 Eh 177.6136 eV + ---------------- + -75.919602231 + +Kinetic energy : 75.864212292 Eh 2064.3702 eV +Potential energy : -151.783814524 Eh -4130.2476 eV +Virial ratio : -2.000730119 + ---------------- + -75.919602231 + +Core energy : -64.222181760 Eh -1747.5744 eV + + +---------------------------- +LOEWDIN ORBITAL-COMPOSITIONS +---------------------------- + + 0 1 2 3 4 5 + -20.63487 -1.17217 -0.79972 -0.48913 -0.32788 -0.14979 + 2.00000 2.00000 1.97566 1.80155 1.24983 0.94826 + -------- -------- -------- -------- -------- -------- + 0 O s 99.5 75.4 2.5 0.0 0.0 1.5 + 0 O pz 0.0 0.0 0.0 0.0 93.8 0.0 + 0 O px 0.0 8.8 61.5 3.0 0.0 0.4 + 0 O py 0.0 0.5 2.2 83.7 0.0 9.8 + 0 O dz2 0.0 0.0 0.4 0.0 0.0 0.3 + 0 O dx2y2 0.0 0.0 0.9 0.0 0.0 0.6 + 0 O dxy 0.0 0.0 0.1 0.0 0.0 0.1 + 1 H s 0.1 4.5 29.5 0.0 0.0 1.3 + 1 H pz 0.0 0.0 0.0 0.0 6.0 0.0 + 1 H px 0.4 9.1 2.5 0.2 0.0 0.2 + 1 H py 0.0 0.4 0.1 6.2 0.0 0.3 + 2 H s 0.0 0.4 0.0 5.7 0.0 84.0 + 2 H pz 0.0 0.0 0.0 0.0 0.2 0.0 + 2 H px 0.0 0.0 0.2 0.0 0.0 0.0 + 2 H py 0.0 1.0 0.0 1.0 0.0 1.5 + + 6 7 8 9 10 11 + 0.68042 0.05769 0.08603 0.18850 0.19250 0.23958 + 0.02470 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 O s 6.8 0.4 0.7 2.3 0.0 3.7 + 0 O pz 0.0 0.0 0.0 0.0 90.0 0.0 + 0 O px 39.3 0.4 1.8 58.0 0.0 26.2 + 0 O py 1.2 3.2 0.3 28.6 0.0 53.4 + 0 O dz2 2.0 0.1 0.0 1.2 0.0 0.0 + 0 O dxz 0.0 0.0 0.0 0.0 0.2 0.0 + 0 O dx2y2 5.1 0.0 0.1 0.3 0.0 2.9 + 0 O dxy 0.8 0.0 0.0 0.2 0.0 0.0 + 1 H s 34.2 90.8 2.2 2.0 0.0 3.1 + 1 H pz 0.0 0.0 0.0 0.0 3.3 0.0 + 1 H px 10.0 1.5 0.0 0.5 0.0 0.6 + 1 H py 0.3 0.1 0.0 0.5 0.0 3.1 + 2 H s 0.1 3.3 92.2 1.3 0.0 4.1 + 2 H pz 0.0 0.0 0.0 0.0 6.4 0.0 + 2 H px 0.1 0.1 0.4 3.8 0.0 1.2 + 2 H py 0.1 0.2 2.2 1.2 0.0 1.5 + + 12 13 14 15 16 17 + 0.29341 0.31983 0.34545 0.39209 0.45212 0.47680 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 O s 76.3 0.3 0.0 0.0 7.8 4.2 + 0 O pz 0.0 0.0 6.5 6.3 0.0 0.0 + 0 O px 2.1 3.4 0.0 0.0 2.8 2.7 + 0 O py 4.0 2.1 0.0 0.0 3.0 3.1 + 0 O dz2 3.5 0.0 0.0 0.0 1.0 0.7 + 0 O dxz 0.0 0.0 0.0 8.3 0.0 0.0 + 0 O dyz 0.0 0.0 2.5 0.3 0.0 0.0 + 0 O dx2y2 0.0 0.3 0.0 0.0 2.2 0.8 + 0 O dxy 0.1 3.6 0.0 0.0 0.1 0.9 + 1 H s 1.1 0.0 0.0 0.0 0.7 3.5 + 1 H pz 0.0 0.0 0.0 84.8 0.0 0.0 + 1 H px 0.0 1.0 0.0 0.0 5.4 49.2 + 1 H py 0.0 24.3 0.0 0.0 2.0 27.0 + 2 H s 2.5 0.2 0.0 0.0 5.2 0.2 + 2 H pz 0.0 0.0 90.9 0.3 0.0 0.0 + 2 H px 0.0 63.9 0.0 0.0 0.0 6.9 + 2 H py 10.2 1.0 0.0 0.0 69.8 0.9 + + 18 19 20 21 22 23 + 0.48531 0.77617 0.87182 1.01550 1.09886 1.10814 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 O s 1.7 4.4 0.2 0.0 1.2 0.0 + 0 O pz 0.0 0.0 0.0 0.2 0.0 5.1 + 0 O px 1.9 3.1 0.1 0.0 0.7 0.0 + 0 O py 1.2 0.3 1.5 0.0 7.4 0.0 + 0 O dz2 1.3 6.3 8.0 0.0 45.5 0.0 + 0 O dxz 0.0 0.0 0.0 5.6 0.0 76.3 + 0 O dyz 0.0 0.0 0.0 92.0 0.0 4.9 + 0 O dx2y2 0.1 8.7 1.6 0.0 18.1 0.0 + 0 O dxy 3.4 0.6 2.5 0.0 15.2 0.0 + 1 H s 2.9 73.7 0.3 0.0 0.7 0.0 + 1 H pz 0.0 0.0 0.0 0.0 0.0 13.7 + 1 H px 27.7 1.6 0.1 0.0 0.5 0.0 + 1 H py 30.9 0.1 0.1 0.0 4.4 0.0 + 2 H s 1.7 0.5 83.9 0.0 4.3 0.0 + 2 H pz 0.0 0.0 0.0 2.2 0.0 0.0 + 2 H px 22.8 0.2 0.1 0.0 0.5 0.0 + 2 H py 4.4 0.6 1.8 0.0 1.3 0.0 + + 24 25 26 27 28 29 + 1.14684 1.25219 1.39391 1.44749 1.64802 1.82981 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 O s 1.1 4.0 0.0 1.1 24.9 0.0 + 0 O pz 0.0 0.0 94.6 0.0 0.0 0.1 + 0 O px 0.8 31.1 0.0 2.7 27.7 0.0 + 0 O py 0.8 0.3 0.0 80.3 3.9 0.0 + 0 O dz2 19.1 2.8 0.0 0.4 6.7 0.0 + 0 O dxz 0.0 0.0 2.1 0.0 0.0 0.0 + 0 O dx2y2 1.5 38.8 0.0 1.4 8.8 0.0 + 0 O dxy 56.5 7.0 0.0 0.0 0.7 0.0 + 1 H s 1.1 12.1 0.0 0.1 14.4 0.0 + 1 H pz 0.0 0.0 3.1 0.0 0.0 0.3 + 1 H px 1.3 2.3 0.0 0.0 4.6 0.0 + 1 H py 9.2 0.1 0.0 1.4 0.4 0.0 + 2 H s 6.3 0.8 0.0 2.3 0.0 0.0 + 2 H pz 0.0 0.0 0.1 0.0 0.0 99.5 + 2 H px 0.2 0.0 0.0 0.9 0.2 0.0 + 2 H py 2.2 0.7 0.0 9.3 7.6 0.0 + + 30 31 32 33 34 35 + 1.83888 1.91906 2.01650 2.14454 2.42535 2.79128 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 O s 0.0 3.4 0.0 1.2 24.3 41.3 + 0 O pz 0.0 0.0 3.2 0.0 0.0 0.0 + 0 O px 0.2 2.5 0.0 0.4 5.3 9.6 + 0 O py 0.4 1.6 0.0 6.3 0.2 0.1 + 0 O dz2 0.0 0.1 0.0 0.6 0.4 10.1 + 0 O dxz 0.0 0.0 9.6 0.0 0.0 0.0 + 0 O dyz 0.0 0.0 0.3 0.0 0.0 0.0 + 0 O dx2y2 0.1 2.3 0.0 3.4 2.1 17.6 + 0 O dxy 0.2 5.3 0.0 4.9 0.3 2.0 + 1 H s 0.1 1.1 0.0 0.0 0.3 13.2 + 1 H pz 0.0 0.0 86.5 0.0 0.0 0.0 + 1 H px 0.3 0.0 0.0 2.0 65.6 5.0 + 1 H py 4.1 28.9 0.0 51.6 1.4 0.5 + 2 H s 0.0 0.1 0.0 0.3 0.0 0.0 + 2 H pz 0.0 0.0 0.3 0.0 0.0 0.0 + 2 H px 94.1 0.4 0.0 3.7 0.0 0.0 + 2 H py 0.5 54.3 0.0 25.5 0.0 0.4 + + 36 37 38 39 40 + 3.55359 3.63941 3.64804 3.66579 4.07891 + 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- + 0 O s 0.0 0.0 0.4 0.4 8.8 + 0 O pz 0.0 0.2 0.0 0.0 0.0 + 0 O px 0.0 0.0 0.1 0.1 3.5 + 0 O py 0.0 0.0 0.4 0.0 0.2 + 0 O dz2 0.0 0.0 44.6 31.4 13.3 + 0 O dxz 4.8 92.9 0.0 0.0 0.0 + 0 O dyz 95.1 4.7 0.0 0.0 0.0 + 0 O dx2y2 0.0 0.0 30.3 0.2 51.6 + 0 O dxy 0.0 0.0 23.0 65.6 6.9 + 1 H s 0.0 0.0 0.1 0.1 7.1 + 1 H pz 0.0 2.2 0.0 0.0 0.0 + 1 H px 0.0 0.0 0.1 0.1 8.1 + 1 H py 0.0 0.0 0.6 1.7 0.2 + 2 H s 0.0 0.0 0.2 0.2 0.1 + 2 H py 0.0 0.0 0.3 0.3 0.1 + +---------------------------- +LOEWDIN REDUCED ACTIVE MOs +---------------------------- + + 0 1 2 3 4 5 + -20.63487 -1.17217 -0.79972 -0.48913 -0.32788 -0.14979 + 2.00000 2.00000 1.97566 1.80155 1.24983 0.94826 + -------- -------- -------- -------- -------- -------- + 0 O s 99.5 75.4 2.5 0.0 0.0 1.5 + 0 O pz 0.0 0.0 0.0 0.0 93.8 0.0 + 0 O px 0.0 8.8 61.5 3.0 0.0 0.4 + 0 O py 0.0 0.5 2.2 83.7 0.0 9.8 + 1 H s 0.1 4.5 29.5 0.0 0.0 1.3 + 1 H pz 0.0 0.0 0.0 0.0 6.0 0.0 + 1 H px 0.4 9.1 2.5 0.2 0.0 0.2 + 1 H py 0.0 0.4 0.1 6.2 0.0 0.3 + 2 H s 0.0 0.4 0.0 5.7 0.0 84.0 + + 6 7 8 9 10 11 + 0.68042 0.05769 0.08603 0.18850 0.19250 0.23958 + 0.02470 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 O s 6.8 0.4 0.7 2.3 0.0 3.7 + 0 O pz 0.0 0.0 0.0 0.0 90.0 0.0 + 0 O px 39.3 0.4 1.8 58.0 0.0 26.2 + 0 O py 1.2 3.2 0.3 28.6 0.0 53.4 + 0 O dx2y2 5.1 0.0 0.1 0.3 0.0 2.9 + 1 H s 34.2 90.8 2.2 2.0 0.0 3.1 + 1 H px 10.0 1.5 0.0 0.5 0.0 0.6 + 2 H s 0.1 3.3 92.2 1.3 0.0 4.1 + 2 H pz 0.0 0.0 0.0 0.0 6.4 0.0 + +------------------------------------------------------------------------------ + ORCA POPULATION ANALYSIS +------------------------------------------------------------------------------ +Input electron density ... ho-h_cas_aDZ_scanSA.scfp +Input spin density ... ho-h_cas_aDZ_scanSA.scfr +BaseName (.gbw .S,...) ... ho-h_cas_aDZ_scanSA + + ******************************** + * MULLIKEN POPULATION ANALYSIS * + ******************************** + +------------------------------------------ +MULLIKEN ATOMIC CHARGES AND SPIN DENSITIES +------------------------------------------ + 0 O : -0.178469 0.514826 + 1 H : 0.192514 -0.015947 + 2 H : -0.014045 0.501121 +Sum of atomic charges : 0.0000000 +Sum of atomic spin densities: 1.0000000 + +--------------------------------------------------- +MULLIKEN REDUCED ORBITAL CHARGES AND SPIN DENSITIES +--------------------------------------------------- +CHARGE + 0 O s : 3.894692 s : 3.894692 + pz : 1.236358 p : 4.281140 + px : 1.335049 + py : 1.709733 + dz2 : 0.000050 d : 0.002637 + dxz : 0.001237 + dyz : 0.000067 + dx2y2 : -0.000053 + dxy : 0.001336 + 1 H s : 0.736425 s : 0.736425 + pz : 0.011892 p : 0.071062 + px : 0.035487 + py : 0.023683 + 2 H s : 1.008836 s : 1.008836 + pz : 0.000272 p : 0.005209 + px : 0.001392 + py : 0.003546 + +SPIN + 0 O s : 0.000343 s : 0.000343 + pz : 0.493643 p : 0.513487 + px : 0.016672 + py : 0.003172 + dz2 : 0.000168 d : 0.000996 + dxz : 0.000494 + dyz : 0.000027 + dx2y2 : 0.000236 + dxy : 0.000072 + 1 H s : -0.020866 s : -0.020866 + pz : 0.004748 p : 0.004919 + px : 0.000061 + py : 0.000110 + 2 H s : 0.500306 s : 0.500306 + pz : 0.000108 p : 0.000815 + px : -0.000046 + py : 0.000752 + + + ******************************* + * LOEWDIN POPULATION ANALYSIS * + ******************************* + +----------------------------------------- +LOEWDIN ATOMIC CHARGES AND SPIN DENSITIES +----------------------------------------- + 0 O : 0.111489 0.522265 + 1 H : -0.143190 0.030485 + 2 H : 0.031701 0.447250 + +-------------------------------------------------- +LOEWDIN REDUCED ORBITAL CHARGES AND SPIN DENSITIES +-------------------------------------------------- +CHARGE + 0 O s : 3.563663 s : 3.563663 + pz : 1.171894 p : 4.284178 + px : 1.456158 + py : 1.656126 + dz2 : 0.010340 d : 0.040671 + dxz : 0.000280 + dyz : 0.000014 + dx2y2 : 0.026007 + dxy : 0.004031 + 1 H s : 0.694924 s : 0.694924 + pz : 0.075326 p : 0.448266 + px : 0.248301 + py : 0.124640 + 2 H s : 0.908383 s : 0.908383 + pz : 0.002313 p : 0.059915 + px : 0.004290 + py : 0.053313 + +SPIN + 0 O s : 0.008188 s : 0.008188 + pz : 0.467904 p : 0.509994 + px : 0.011282 + py : 0.030807 + dz2 : 0.001147 d : 0.004083 + dxz : 0.000112 + dyz : 0.000005 + dx2y2 : 0.002466 + dxy : 0.000352 + 1 H s : -0.004623 s : -0.004623 + pz : 0.030075 p : 0.035108 + px : 0.002859 + py : 0.002174 + 2 H s : 0.440633 s : 0.440633 + pz : 0.000923 p : 0.006617 + px : 0.000011 + py : 0.005683 + + + ***************************** + * MAYER POPULATION ANALYSIS * + ***************************** + + NA - Mulliken gross atomic population + ZA - Total nuclear charge + QA - Mulliken gross atomic charge + VA - Mayer's total valence + BVA - Mayer's bonded valence + FA - Mayer's free valence + + ATOM NA ZA QA VA BVA FA + 0 O 8.1785 8.0000 -0.1785 2.2740 0.9212 1.3528 + 1 H 0.8075 1.0000 0.1925 0.9556 0.8951 0.0605 + 2 H 1.0140 1.0000 -0.0140 1.0023 0.0296 0.9728 + + Mayer bond orders larger than 0.100000 +B( 0-O , 1-H ) : 0.8934 + +------------------ +MOLECULAR ORBITALS +------------------ + 0 1 2 3 4 5 + -20.63487 -1.17217 -0.79972 -0.48913 -0.32788 -0.14979 + 2.00000 2.00000 1.97566 1.80155 1.24983 0.94826 + -------- -------- -------- -------- -------- -------- + 0O 1s 1.001295 -0.000847 -0.002252 0.000490 0.000000 0.001801 + 0O 2s 0.001387 0.486022 -0.096596 0.002872 -0.000000 0.037974 + 0O 3s -0.006879 0.542984 0.043172 0.007093 -0.000000 0.058193 + 0O 4s -0.003051 0.063391 0.033818 0.009225 0.000000 0.027649 + 0O 1pz 0.000000 -0.000000 -0.000000 -0.000000 -0.668763 -0.000000 + 0O 1px -0.000024 -0.176130 -0.497418 0.116149 -0.000000 -0.040179 + 0O 1py 0.000033 -0.039937 -0.095796 -0.614042 0.000000 0.210554 + 0O 2pz 0.000000 -0.000000 -0.000000 -0.000000 -0.447357 -0.000000 + 0O 2px -0.002605 -0.127899 -0.222001 0.080714 -0.000000 -0.034720 + 0O 2py -0.000475 -0.027388 -0.044919 -0.426531 0.000000 0.151395 + 0O 3pz 0.000000 -0.000000 -0.000000 -0.000000 -0.045288 0.000000 + 0O 3px -0.001083 -0.000838 -0.024673 0.013889 0.000000 -0.009946 + 0O 3py -0.000042 -0.003005 -0.005421 -0.054633 0.000000 0.033394 + 0O 1dz2 -0.000170 0.000603 0.011771 0.000042 -0.000000 0.001253 + 0O 1dxz -0.000000 -0.000000 -0.000000 -0.000000 -0.012205 -0.000000 + 0O 1dyz 0.000000 0.000000 -0.000000 -0.000000 -0.002472 -0.000000 + 0O 1dx2y2 0.000062 -0.001371 -0.018919 0.004619 -0.000000 0.001503 + 0O 1dxy 0.000025 -0.000737 -0.007312 -0.010302 0.000000 0.005094 + 0O 2dz2 0.000120 0.005214 -0.008645 0.002490 -0.000000 0.002517 + 0O 2dxz -0.000000 -0.000000 0.000000 -0.000000 -0.017520 -0.000000 + 0O 2dyz 0.000000 0.000000 -0.000000 -0.000000 -0.004480 0.000000 + 0O 2dx2y2 -0.000308 -0.011850 0.015385 0.009889 -0.000000 0.000009 + 0O 2dxy -0.000105 -0.005009 0.004595 -0.013733 0.000000 0.003162 + 1H 1s -0.000555 0.018929 -0.458985 0.005548 0.000000 0.008046 + 1H 2s 0.005662 -0.073439 -0.066194 -0.008992 -0.000000 -0.001975 + 1H 3s 0.000545 -0.004902 -0.001701 -0.005441 -0.000000 0.003146 + 1H 1pz 0.000000 -0.000000 -0.000000 -0.000000 -0.020927 -0.000000 + 1H 1px 0.000560 -0.017674 0.055854 0.003412 -0.000000 -0.003726 + 1H 1py 0.000083 -0.003506 0.009792 -0.022276 0.000000 0.006507 + 1H 2pz 0.000000 -0.000000 -0.000000 -0.000000 -0.005276 0.000000 + 1H 2px -0.002576 0.009331 -0.015527 0.005541 0.000000 -0.004197 + 1H 2py -0.000416 0.000504 -0.002132 -0.009692 -0.000000 0.000730 + 2H 1s -0.000031 0.006165 0.001654 -0.120906 0.000000 -0.577923 + 2H 2s -0.000111 0.001242 0.000608 -0.076519 0.000000 -0.511168 + 2H 3s -0.000197 0.000852 -0.002299 0.003534 0.000000 -0.031760 + 2H 1pz -0.000000 -0.000000 -0.000000 -0.000000 -0.001410 0.000000 + 2H 1px -0.000018 -0.000072 -0.000836 -0.000608 0.000000 -0.000909 + 2H 1py 0.000006 -0.001580 -0.000873 0.001668 0.000000 -0.005537 + 2H 2pz 0.000000 0.000000 -0.000000 0.000000 -0.001442 0.000000 + 2H 2px -0.000104 0.000772 -0.003694 -0.003613 0.000000 -0.009232 + 2H 2py 0.000101 -0.002711 -0.001271 -0.000267 0.000000 -0.011501 + 6 7 8 9 10 11 + 0.68042 0.05769 0.08603 0.18850 0.19250 0.23958 + 0.02470 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0O 1s -0.079938 -0.007332 0.001543 0.014950 -0.000000 0.015726 + 0O 2s -0.324280 -0.000497 0.002509 -0.039473 0.000000 0.035984 + 0O 3s -0.296593 0.113962 -0.014246 -0.387032 0.000000 -0.207900 + 0O 4s -0.151145 1.742482 0.373471 -1.688385 0.000000 -1.690566 + 0O 1pz 0.000000 -0.000000 0.000000 -0.000000 -0.155128 -0.000000 + 0O 1px -0.759990 -0.031244 -0.004444 0.044076 -0.000000 0.041044 + 0O 1py -0.133603 -0.038563 -0.007628 0.058275 -0.000000 -0.127810 + 0O 2pz -0.000000 0.000000 0.000000 -0.000000 -0.308680 -0.000000 + 0O 2px -0.148291 0.107937 0.032454 -0.003139 0.000000 -0.073748 + 0O 2py -0.024731 -0.006749 -0.015552 0.085067 -0.000000 -0.265059 + 0O 3pz -0.000000 -0.000000 -0.000000 0.000000 1.252245 0.000000 + 0O 3px -0.000352 0.502556 -0.081181 -1.586869 0.000000 -1.560436 + 0O 3py -0.006372 0.079962 0.362299 -1.070634 0.000000 1.502143 + 0O 1dz2 0.016942 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-------- -------- + 0O 1s -0.008021 -0.000684 0.000000 -0.000000 -0.005720 0.037837 + 0O 2s -0.110046 0.005374 0.000000 0.000000 0.018319 -0.012460 + 0O 3s -0.008250 0.012103 0.000000 0.000000 0.255919 -1.143078 + 0O 4s 5.925024 0.057053 -0.000000 -0.000000 2.224301 -0.870132 + 0O 1pz -0.000000 0.000000 -0.003705 -0.090159 0.000000 0.000000 + 0O 1px 0.071216 -0.012948 -0.000000 -0.000000 0.007712 -0.073259 + 0O 1py -0.002474 0.046623 -0.000000 -0.000000 0.117169 0.031948 + 0O 2pz -0.000000 0.000000 -0.034670 -0.430455 0.000000 -0.000000 + 0O 2px 0.603413 -0.066594 -0.000000 -0.000000 0.084269 -0.072135 + 0O 2py 0.069328 0.195153 -0.000000 -0.000000 0.326114 0.194017 + 0O 3pz -0.000000 -0.000000 0.611281 -0.780558 0.000000 0.000000 + 0O 3px 1.351667 0.440219 -0.000000 -0.000000 -0.166797 -0.293513 + 0O 3py 1.019719 0.389371 -0.000000 0.000000 0.834361 0.840893 + 0O 1dz2 0.005326 0.001264 -0.000000 -0.000000 0.008782 0.000009 + 0O 1dxz -0.000000 0.000000 -0.002694 0.029952 -0.000000 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0.000000 0.500999 0.000000 + 2H 1s 0.097330 0.052012 1.358148 0.000000 -0.227667 -0.000000 + 2H 2s 0.294290 -0.050215 -2.241665 -0.000000 1.056456 0.000000 + 2H 3s 0.342656 0.296575 0.430701 0.000000 0.218632 0.000000 + 2H 1pz -0.000000 -0.000000 -0.000000 -0.016782 -0.000000 0.010071 + 2H 1px -0.028366 -0.026880 -0.001681 -0.000000 -0.033930 -0.000000 + 2H 1py 0.016517 0.036461 0.029879 0.000000 0.081235 0.000000 + 2H 2pz 0.000000 -0.000000 0.000000 0.309571 0.000000 0.046712 + 2H 2px 0.940042 0.197593 -0.171375 -0.000000 0.200264 0.000000 + 2H 2py -0.586703 -0.343131 0.545651 0.000000 -0.576766 -0.000000 + 24 25 26 27 28 29 + 1.14684 1.25219 1.39391 1.44749 1.64802 1.82981 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0O 1s -0.012358 -0.034668 0.000000 0.024024 0.331495 -0.000000 + 0O 2s 0.005087 0.031423 0.000000 0.049563 0.826027 -0.000000 + 0O 3s 0.481784 1.337694 0.000000 -0.102930 -1.039355 0.000000 + 0O 4s -0.384068 3.510531 -0.000000 -1.376188 0.965549 0.000000 + 0O 1pz 0.000000 0.000000 -0.957973 0.000000 -0.000000 -0.030485 + 0O 1px -0.067234 -0.486702 -0.000000 -0.151302 -0.442321 0.000000 + 0O 1py -0.082532 0.034338 0.000000 0.903259 -0.201627 0.000000 + 0O 2pz -0.000000 -0.000000 1.440509 -0.000000 0.000000 0.004924 + 0O 2px 0.248272 1.532670 0.000000 0.175107 1.305943 -0.000000 + 0O 2py 0.182298 0.151385 -0.000000 -1.528443 0.348519 -0.000000 + 0O 3pz 0.000000 -0.000000 -0.183904 0.000000 -0.000000 -0.145874 + 0O 3px -0.066687 0.340104 -0.000000 -0.166618 0.043715 0.000000 + 0O 3py -0.045875 0.543692 -0.000000 -0.233074 0.045100 -0.000000 + 0O 1dz2 -0.018741 -0.029373 -0.000000 0.004461 0.028498 -0.000000 + 0O 1dxz -0.000000 -0.000000 -0.000682 0.000000 0.000000 0.000165 + 0O 1dyz 0.000000 0.000000 -0.000711 -0.000000 -0.000000 0.008467 + 0O 1dx2y2 0.004687 0.050179 0.000000 -0.012443 -0.067636 0.000000 + 0O 1dxy -0.014956 0.018644 0.000000 -0.000467 -0.020274 -0.000000 + 0O 2dz2 0.567513 0.129130 0.000000 0.150895 -0.584746 0.000000 + 0O 2dxz 0.000000 -0.000000 0.321569 -0.000000 0.000000 -0.043418 + 0O 2dyz 0.000000 -0.000000 0.056965 -0.000000 -0.000000 -0.060933 + 0O 2dx2y2 -0.101548 -0.721237 0.000000 0.290088 0.760861 -0.000000 + 0O 2dxy 1.048010 -0.313013 -0.000000 -0.066933 0.245763 0.000000 + 1H 1s 0.028875 0.173088 0.000000 -0.075643 -1.384666 0.000000 + 1H 2s -0.654233 -4.124786 -0.000000 0.702560 0.128927 -0.000000 + 1H 3s -0.034213 -0.288312 0.000000 0.162775 -0.260272 -0.000000 + 1H 1pz 0.000000 -0.000000 0.001350 0.000000 -0.000000 0.076045 + 1H 1px 0.051621 0.313385 0.000000 -0.043231 -0.125757 0.000000 + 1H 1py 0.042823 0.048972 0.000000 0.028358 0.086254 -0.000000 + 1H 2pz -0.000000 0.000000 -0.550531 0.000000 -0.000000 0.010701 + 1H 2px 0.615697 1.478393 0.000000 -0.187963 -0.307634 -0.000000 + 1H 2py -0.896177 0.247564 0.000000 0.318726 -0.080664 0.000000 + 2H 1s -0.339251 0.074819 -0.000000 -0.216626 0.025257 -0.000000 + 2H 2s 1.063113 -0.537316 0.000000 0.882831 -0.162426 -0.000000 + 2H 3s 0.025558 -0.157320 -0.000000 0.022647 0.037787 -0.000000 + 2H 1pz -0.000000 -0.000000 0.032567 -0.000000 -0.000000 -1.139591 + 2H 1px 0.030672 0.000575 -0.000000 -0.099225 0.056596 0.000000 + 2H 1py 0.082162 -0.055301 0.000000 0.327292 0.302214 0.000000 + 2H 2pz 0.000000 0.000000 -0.019109 0.000000 0.000000 0.570267 + 2H 2px 0.192103 0.046417 0.000000 0.103415 -0.095850 -0.000000 + 2H 2py -0.717029 0.298258 -0.000000 -0.855993 -0.133104 -0.000000 + 30 31 32 33 34 35 + 1.83888 1.91906 2.01650 2.14454 2.42535 2.79128 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0O 1s -0.014166 -0.131325 0.000000 -0.098089 0.557071 0.762641 + 0O 2s -0.029781 -0.321437 0.000000 -0.227310 1.242592 1.494281 + 0O 3s 0.101735 0.446974 -0.000000 0.318314 -1.639508 -4.833669 + 0O 4s 0.301971 -0.493459 -0.000000 0.100706 -0.917119 -3.505207 + 0O 1pz 0.000000 -0.000000 -0.000686 -0.000000 0.000000 -0.000000 + 0O 1px 0.013250 0.175530 -0.000000 0.049503 0.554796 -0.064448 + 0O 1py 0.084945 -0.175530 0.000000 -0.143439 0.095204 -0.048683 + 0O 2pz 0.000000 0.000000 0.504961 0.000000 -0.000000 0.000000 + 0O 2px 0.000635 -0.317222 0.000000 -0.062273 -0.418030 -2.781106 + 0O 2py -0.061700 -0.068446 -0.000000 0.613576 -0.054468 -0.411069 + 0O 3pz 0.000000 0.000000 -0.122096 -0.000000 0.000000 -0.000000 + 0O 3px 0.280688 0.013583 -0.000000 0.168686 -0.149992 -1.087934 + 0O 3py -0.038216 -0.135650 0.000000 -0.163546 0.062284 -0.152747 + 0O 1dz2 -0.003526 -0.027164 0.000000 -0.033358 -0.003901 -0.216233 + 0O 1dxz 0.000000 -0.000000 -0.071246 -0.000000 0.000000 -0.000000 + 0O 1dyz -0.000000 0.000000 -0.010730 0.000000 -0.000000 0.000000 + 0O 1dx2y2 0.022180 -0.030054 0.000000 -0.030157 -0.021529 0.242565 + 0O 1dxy -0.024777 0.023581 0.000000 -0.077515 -0.007866 0.079224 + 0O 2dz2 0.007609 0.081443 0.000000 -0.095373 -0.045404 0.689685 + 0O 2dxz 0.000000 0.000000 0.756337 0.000000 -0.000000 0.000000 + 0O 2dyz 0.000000 0.000000 0.139185 0.000000 0.000000 -0.000000 + 0O 2dx2y2 -0.045182 -0.188097 0.000000 -0.324502 0.007681 -1.185425 + 0O 2dxy 0.084907 -0.472460 -0.000000 0.577887 0.041638 -0.401439 + 1H 1s 0.056303 0.369429 -0.000000 -0.042191 -0.019283 2.461953 + 1H 2s -0.335190 -0.118258 0.000000 -0.255189 1.436287 5.233636 + 1H 3s -0.008124 -0.040425 0.000000 -0.121287 0.294676 0.480624 + 1H 1pz -0.000000 -0.000000 -1.352129 -0.000000 -0.000000 -0.000000 + 1H 1px 0.075191 -0.045737 -0.000000 0.232867 1.126602 -1.036731 + 1H 1py -0.263947 0.729794 0.000000 -1.100194 0.151989 -0.250616 + 1H 2pz -0.000000 0.000000 0.141808 0.000000 -0.000000 -0.000000 + 1H 2px 0.004900 0.181252 -0.000000 0.027208 -1.109698 -1.586012 + 1H 2py 0.309203 -0.201379 -0.000000 0.128604 -0.198940 -0.272650 + 2H 1s 0.009837 -0.035511 0.000000 -0.050741 -0.030389 -0.054574 + 2H 2s -0.059622 0.159266 -0.000000 -0.070075 -0.062568 0.000881 + 2H 3s -0.027063 0.219514 -0.000000 0.185683 -0.079576 -0.093064 + 2H 1pz 0.000000 0.000000 -0.064313 -0.000000 0.000000 -0.000000 + 2H 1px 1.116100 0.063579 -0.000000 -0.235206 -0.029981 -0.034283 + 2H 1py 0.083340 0.865916 -0.000000 0.634116 0.031652 0.146856 + 2H 2pz -0.000000 -0.000000 0.011382 -0.000000 -0.000000 0.000000 + 2H 2px -0.644597 0.107629 0.000000 0.008777 -0.018558 -0.016959 + 2H 2py 0.001254 -0.518429 0.000000 -0.254421 0.022447 0.059475 + 36 37 38 39 40 + 3.55359 3.63941 3.64804 3.66579 4.07891 + 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- + 0O 1s -0.000000 0.000000 -0.062323 -0.056112 -0.290113 + 0O 2s -0.000000 0.000000 -0.118338 -0.105179 -0.518143 + 0O 3s 0.000000 -0.000000 0.442412 0.425961 2.587807 + 0O 4s 0.000000 0.000000 -0.230501 -0.228703 1.488348 + 0O 1pz -0.002162 0.029137 0.000000 -0.000000 0.000000 + 0O 1px 0.000000 0.000000 0.008441 0.009466 0.219966 + 0O 1py 0.000000 -0.000000 0.050761 0.021451 0.029416 + 0O 2pz 0.005560 -0.113047 -0.000000 0.000000 -0.000000 + 0O 2px 0.000000 -0.000000 0.183757 0.179893 1.573815 + 0O 2py 0.000000 0.000000 -0.125335 -0.004435 0.311471 + 0O 3pz -0.043200 -0.232995 -0.000000 0.000000 0.000000 + 0O 3px 0.000000 -0.000000 0.041478 -0.033528 0.227112 + 0O 3py 0.000000 0.000000 -0.392395 -0.016961 0.147426 + 0O 1dz2 0.000000 0.000000 -0.811097 -0.683936 -0.562643 + 0O 1dxz -0.256870 1.169521 0.000000 -0.000000 0.000000 + 0O 1dyz 1.143343 0.262512 0.000000 -0.000000 -0.000000 + 0O 1dx2y2 0.000000 0.000000 -0.652102 -0.013326 1.080344 + 0O 1dxy 0.000000 -0.000000 0.585869 -0.981539 0.395548 + 0O 2dz2 -0.000000 -0.000000 0.436820 0.374960 -0.066607 + 0O 2dxz 0.127823 -0.670539 -0.000000 0.000000 -0.000000 + 0O 2dyz -0.590972 -0.151678 -0.000000 0.000000 0.000000 + 0O 2dx2y2 0.000000 -0.000000 0.493169 0.132846 -0.043049 + 0O 2dxy -0.000000 0.000000 -0.324395 0.589497 -0.003024 + 1H 1s -0.000000 0.000000 -0.192296 -0.185476 -1.605281 + 1H 2s -0.000000 0.000000 -0.129335 -0.189078 -2.212359 + 1H 3s -0.000000 0.000000 -0.067433 0.002054 -0.132801 + 1H 1pz 0.010721 -0.154528 -0.000000 0.000000 -0.000000 + 1H 1px 0.000000 -0.000000 0.085114 0.047944 1.123834 + 1H 1py 0.000000 0.000000 -0.038225 0.183325 0.197377 + 1H 2pz -0.005219 0.435038 0.000000 -0.000000 0.000000 + 1H 2px 0.000000 0.000000 0.102591 0.220046 0.801971 + 1H 2py 0.000000 -0.000000 0.311833 -0.335080 0.102131 + 2H 1s 0.000000 -0.000000 -0.015040 -0.037900 0.002289 + 2H 2s -0.000000 -0.000000 0.342225 0.346861 -0.117440 + 2H 3s -0.000000 -0.000000 0.074508 0.017673 -0.019459 + 2H 1pz -0.006978 -0.006715 -0.000000 0.000000 0.000000 + 2H 1px -0.000000 -0.000000 0.032648 -0.004920 -0.018088 + 2H 1py -0.000000 0.000000 -0.092764 -0.088285 0.039032 + 2H 2pz 0.106575 0.021328 0.000000 -0.000000 -0.000000 + 2H 2px -0.000000 0.000000 0.032214 0.071368 0.035561 + 2H 2py 0.000000 0.000000 -0.148396 -0.218645 0.033732 + + + +------------------------------------------------------------- + Forming the transition density ... done in 0.0 sec +------------------------------------------------------------- +Memory for address arrays ... done +Make address arrays ... done +Memory for buffers ... done +Setting up spin-function prototypes ... (MAXOPEN=4) 2 4 6 done +Trivial cases - DOMO's ... done ( 0.0 MB) +Number of open shells ... 2 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Number of open shells ... 4 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Coupling container construction done +Memory for address arrays ... done +Make address arrays ... done +Memory for buffers ... done +Setting up spin-function prototypes ... (MAXOPEN=4) 0 2 4 6 done +Trivial cases - DOMO's ... done ( 0.0 MB) +Number of open shells ... 0 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Number of open shells ... 2 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Number of open shells ... 4 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Coupling container construction done + +-------------- +CASSCF TIMINGS +-------------- + +Total time ... 7.9 sec +Sum of individual times ... 7.5 sec ( 94.4%) + +Calculation of AO operators + F(Core) operator ... 0.0 sec ( 0.5%) + G(Act) operator ... 0.0 sec ( 0.3%) +Calculation of MO transformed quantities + J(MO) operators ... 6.2 sec ( 79.0%) + AO->MO one electron integrals ... 0.0 sec ( 0.0%) +Configuration interaction steps + CI-setup phase ... 0.2 sec ( 2.2%) + CI-solution phase ... 0.9 sec ( 12.0%) + Generation of densities ... 0.0 sec ( 0.1%) +Orbital improvement steps + Orbital gradient ... 0.0 sec ( 0.0%) + O(1) converger ... 0.0 sec ( 0.3%) +CPCM steps + Total CPCM time ... 0.0 sec ( 0.0%) +Properties ... 0.0 sec ( 0.1%) + SOC integral calculation ... 0.0 sec ( 0.0%) + SSC RMEs (incl. integrals) ... 0.0 sec ( 0.0%) + SOC RMEs ... 0.0 sec ( 0.0%) + +Maximum memory used throughout the entire CASSCF-calculation: 32.3 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +------------------------------------------------------------------------------ + ORCA PROPERTY INTEGRAL CALCULATIONS +------------------------------------------------------------------------------ + +GBWName ... ho-h_cas_aDZ_scanSA.gbw +Number of atoms ... 3 +Number of basis functions ... 47 +Max core memory ... 2000 MB + +Dipole integrals ... YES +Quadrupole integrals ... NO +Linear momentum integrals ... NO +Angular momentum integrals ... YES +Higher moments length integrals ... NO +Higher moments velocity integrals ... NO +Kinetic energy integrals ... NO +GIAO right hand sides ... NO +GIAO dipole derivative integrals ... NO +SOC integrals ... NO +EPR diamagnetic integrals (GIAO) ... NO +EPR gauge integrals ... NO +Field gradient integrals ... NO ( 0 nuclei) +Spin-dipole/Fermi contact integrals ... NO ( 0 nuclei) +Contact density integrals ... NO ( 0 nuclei) +Nucleus-orbit integrals ... NO ( 0 nuclei) +Geometric perturbations ... NO ( 3 nuclei) + +Choice of electric origin ... Center of mass +Position of electric origin ... ( -0.1662, -2.1399, -0.0080) +Choice of magnetic origin ... GIAO +Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) + +Calculating integrals ... Electric Dipole (Length) done ( 0.0 sec) +Calculating integrals ... Angular Momentum (ElOri) done ( 0.0 sec) + +Property integrals calculated in 0.0 sec + +Maximum memory used throughout the entire PROPINT-calculation: 3.7 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + ORCA-CASSCF +------------------------------------------------------------------------------- + +Setting up the integral package ... done + + +========================================== +CASSCF UV, CD spectra and dipole moments +========================================== + +---------------------------------------------------------------------------------------------------- + ABSORPTION SPECTRUM VIA TRANSITION ELECTRIC DIPOLE MOMENTS +---------------------------------------------------------------------------------------------------- + Transition Energy Energy Wavelength fosc(D2) D2 DX DY DZ + (eV) (cm-1) (nm) (au**2) (au) (au) (au) +---------------------------------------------------------------------------------------------------- + 0-1A -> 1-1A 0.594206 4792.6 2086.6 0.000002182 0.00015 -0.00000 0.00000 -0.01224 + +------------------------------------------------------------------------------------------ + CD SPECTRUM VIA TRANSITION ELECTRIC DIPOLE MOMENTS +------------------------------------------------------------------------------------------ + Transition Energy Energy Wavelength R MX MY MZ + (eV) (cm-1) (nm) (1e40*cgs) (au) (au) (au) +------------------------------------------------------------------------------------------ + 0-1A -> 1-1A 0.594206 4792.6 2086.6 0.00000 0.46444 0.08952 0.00000 +Calculating Transition_Moments ... + +-------------- +CASSCF TIMINGS +-------------- + +Total time ... 0.2 sec +Sum of individual times ... 0.1 sec ( 56.6%) + +Calculation of AO operators +Calculation of MO transformed quantities +Configuration interaction steps + CI-setup phase ... 0.1 sec ( 56.6%) +Orbital improvement steps + +Maximum memory used throughout the entire CASSCF-calculation: 32.3 MB + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -75.919602231360 +------------------------- -------------------- + + *** OPTIMIZATION RUN DONE *** + + +Storing optimized geometry in ho-h_cas_aDZ_scanSA.010.xyz ... done +Storing optimized geometry and energy in ho-h_cas_aDZ_scanSA.xyzall ... done +Storing actual gbw-file in ho-h_cas_aDZ_scanSA.010.gbw ... done + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +------------------------------------------------------------------------------ + ORCA PROPERTY CALCULATIONS +------------------------------------------------------------------------------ + +GBWName ... ho-h_cas_aDZ_scanSA.gbw +Number of atoms ... 3 +Number of basis functions ... 47 +Max core memory ... 2000 MB + +Electric properties: +Dipole moment ... YES +Quadrupole moment ... NO +Static polarizability (Dipole/Dipole) ... NO +Static polarizability (Dipole/Quad.) ... NO +Static polarizability (Quad./Quad.) ... NO +Static polarizability (Velocity) ... NO + +Atomic electric properties: +Dipole moment ... NO +Quadrupole moment ... NO +Static polarizability ... NO + +Choice of electric origin ... Center of mass +Position of electric origin ... -0.166222 -2.139942 -0.008039 + +General magnetic properties: +Magnetizability ... NO + +EPR properties: +g-Tensor (aka g-matrix) ... NO +Zero-Field splitting spin-orbit ... NO +Zero-field splitting spin-spin ... NO +Hyperfine couplings ... NO ( 0 nuclei) +Quadrupole couplings ... NO ( 0 nuclei) +Contact density ... NO ( 0 nuclei) + +NMR properties: +Chemical shifts ... NO ( 0 nuclei) +Spin-rotation constants ... NO ( 0 nuclei) +Spin-spin couplings ... NO ( 0 nuclei, 0 pairs) + +Choice of magnetic origin ... GIAO +Position of magnetic origin ... 0.000000 0.000000 0.000000 + +Properties with geometric perturbations: +SCF Hessian ... NO +IR spectrum ... NO +VCD spectrum ... NO +X-ray spectroscopy properties: +SCF XES/XAS/RIXS spectra ... NO + + +------------- +DIPOLE MOMENT +------------- + +Method : CASSCF +Type of density : Electron Density +Level : Unrelaxed density +State : -1 +Multiplicity : -1 +Irrep : 0 +Energy : -75.9196022313595620 Eh +Relativity type : +Basis : AO + X Y Z +Electronic contribution: 0.156646750 -1.856817713 -0.000000000 +Nuclear contribution : 0.473439309 1.894932418 0.000000000 + ----------------------------------------- +Total Dipole Moment : 0.630086060 0.038114705 0.000000000 + ----------------------------------------- +Magnitude (a.u.) : 0.631237810 +Magnitude (Debye) : 1.604479004 + + + +-------------------- +Rotational spectrum +-------------------- + +Rotational constants in cm-1: 18.580655 3.862626 3.197844 +Rotational constants in MHz : 557034.019926 115798.603283 95868.956503 + +Dipole components along the rotational axes: +x,y,z [a.u.] : 0.101344 -0.623049 0.000000 +x,y,z [Debye]: 0.257596 -1.583666 0.000000 + + + +Dipole moment calculation done in 0.1 sec + +Maximum memory used throughout the entire PROP-calculation: 9.1 MB + + ************************************************************* + * RELAXED SURFACE SCAN STEP 11 * + * * + * Bond ( 2, 0) : 1.93333333 * + ************************************************************* + +Geometry optimization settings: +Update method Update .... BFGS +Choice of coordinates CoordSys .... (2022) Redundant Internals +Initial Hessian InHess .... Almloef's Model +Max. no of cycles MaxIter .... 50 + +Convergence Tolerances: +Energy Change TolE .... 5.0000e-06 Eh +Max. Gradient TolMAXG .... 3.0000e-04 Eh/bohr +RMS Gradient TolRMSG .... 1.0000e-04 Eh/bohr +Max. Displacement TolMAXD .... 4.0000e-03 bohr +RMS Displacement TolRMSD .... 2.0000e-03 bohr +Strict Convergence .... False + +------------------------------------------------------------------------------ + ORCA OPTIMIZATION COORDINATE SETUP +------------------------------------------------------------------------------ + +The optimization will be done in redundant internal coordinates (2022) +Making redundant internal coordinates ... (2022 redundants) done +Evaluating the initial hessian ... (Almloef) done +Evaluating the coordinates ... done +Calculating the B-matrix .... done +Calculating the G-matrix .... done +Diagonalizing the G-matrix .... done +Will constrain atom 0 coordinate 3 +Will constrain atom 1 coordinate 3 +Will constrain atom 2 coordinate 3 +The first mode is .... 3 +The number of degrees of freedom .... 3 +Storing new coordinates .... done + + ----------------------------------------------------------------- + Redundant Internal Coordinates + + + ----------------------------------------------------------------- + Definition Initial Value Approx d2E/dq + ----------------------------------------------------------------- + 1. B(H 1,O 0) 0.9998 0.485098 + 2. B(H 2,O 0) 1.9333 0.006813 C + 3. B(H 2,H 1) 2.2862 0.000649 + 4. A(H 1,O 0,H 2) 97.2741 0.174925 + 5. A(O 0,H 1,H 2) 57.0174 0.129832 + 6. A(O 0,H 2,H 1) 25.7085 0.104549 + ----------------------------------------------------------------- + +Number of atoms .... 3 +Number of degrees of freedom .... 6 + + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 1 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + O -0.143834 -1.153882 -0.004254 + H 0.854234 -1.095093 -0.004254 + H -0.500968 0.746180 -0.004254 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 O 8.0000 0 15.999 -0.271807 -2.180521 -0.008039 + 1 H 1.0000 0 1.008 1.614269 -2.069427 -0.008039 + 2 H 1.0000 0 1.008 -0.946693 1.410075 -0.008039 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + H 1 0 0 0.978889742516 0.00000000 0.00000000 + H 1 2 0 2.139999958509 90.43081760 0.00000000 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + H 1 0 0 1.849833528659 0.00000000 0.00000000 + H 1 2 0 4.044013848184 90.43081760 0.00000000 + +--------------------- +BASIS SET INFORMATION +--------------------- +There are 2 groups of distinct atoms + + Group 1 Type O : 18s5p2d contracted to 4s3p2d pattern {8811/311/11} + Group 2 Type H : 5s2p contracted to 3s2p pattern {311/11} + +Atom 0O basis set group => 1 +Atom 1H basis set group => 2 +Atom 2H basis set group => 2 + +------------------------- +BASIS SET IN INPUT FORMAT +------------------------- + + # Basis set for element : H + NewGTO H + S 3 + 1 13.0100000000 0.0334987264 + 2 1.9620000000 0.2348008012 + 3 0.4446000000 0.8136829579 + S 1 + 1 0.1220000000 1.0000000000 + S 1 + 1 0.0297400000 1.0000000000 + P 1 + 1 0.7270000000 1.0000000000 + P 1 + 1 0.1410000000 1.0000000000 + end; + + # Basis set for element : O + NewGTO O + S 8 + 1 11720.0000000000 0.0007096459 + 2 1759.0000000000 0.0054672723 + 3 400.8000000000 0.0278231186 + 4 113.7000000000 0.1047477397 + 5 37.0300000000 0.2829208464 + 6 13.2700000000 0.4484952387 + 7 5.0250000000 0.2708168852 + 8 1.0130000000 0.0154502916 + S 8 + 1 11720.0000000000 -0.0003144434 + 2 1759.0000000000 -0.0024821377 + 3 400.8000000000 -0.0123163554 + 4 113.7000000000 -0.0505389173 + 5 37.0300000000 -0.1393849033 + 6 13.2700000000 -0.3250774948 + 7 5.0250000000 -0.2298483076 + 8 1.0130000000 1.0953793468 + S 1 + 1 0.3023000000 1.0000000000 + S 1 + 1 0.0789600000 1.0000000000 + P 3 + 1 17.7000000000 0.0626791663 + 2 3.8540000000 0.3335365659 + 3 1.0460000000 0.7412396416 + P 1 + 1 0.2753000000 1.0000000000 + P 1 + 1 0.0685600000 1.0000000000 + D 1 + 1 1.1850000000 1.0000000000 + D 1 + 1 0.3320000000 1.0000000000 + end; + + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA STARTUP CALCULATIONS +------------------------------------------------------------------------------ +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021, v3 2022-2024 +------------------------------------------------------------------------------ + + +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 3 +Number of basis functions ... 47 +Number of shells ... 25 +Maximum angular momentum ... 2 +Integral batch strategy ... SHARK/LIBINT Hybrid +RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) +Printlevel ... 1 +Contraction scheme used ... PARTIAL GENERAL contraction +Prescreening option ... SCHWARTZ + Thresh ... 2.500e-11 + Tcut ... 2.500e-12 + Tpresel ... 2.500e-12 +Coulomb Range Separation ... NOT USED +Exchange Range Separation ... NOT USED +Multipole approximations ... NOT USED +Finite Nucleus Model ... NOT USED +CABS basis ... NOT available +Auxiliary Coulomb fitting basis ... NOT available +Auxiliary J/K fitting basis ... NOT available +Auxiliary Correlation fitting basis ... NOT available +Auxiliary 'external' fitting basis ... NOT available + +Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 25 +Save PGC pre-screening integrals ... done ( 0.0 sec) Dimension = 25 +Calculate PGC overlap integrals ... done ( 0.0 sec) Dimension = 19 +Calculating pre-screening integrals (ORCA) ... done ( 0.1 sec) Dimension = 19 +Check shell pair data ... done ( 0.0 sec) +Shell pair information +Shell pair cut-off parameter TPreSel ... 2.5e-12 +Total number of shell pairs ... 325 +Shell pairs after pre-screening ... 325 +Total number of primitive shell pairs ... 505 +Primitive shell pairs kept ... 488 + la=0 lb=0: 136 shell pairs + la=1 lb=0: 112 shell pairs + la=1 lb=1: 28 shell pairs + la=2 lb=0: 32 shell pairs + la=2 lb=1: 14 shell pairs + la=2 lb=2: 3 shell pairs + +Calculating one electron integrals ... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 6.655431828914 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 3.285e-03 +Time for diagonalization ... 0.001 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.001 sec +Total time needed ... 0.005 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit +Diffuse basis detected: some atoms will have their outermost + angular grid increased by 1. + +Total number of grid points ... 13591 +Total number of batches ... 214 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4530 + +--------------------- +SHARK GRID GENERATION +--------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit +Diffuse basis detected: some atoms will have their outermost + angular grid increased by 1. +Steep s-basis detected: some atoms will have their radial + grid points doubled. + +Total number of grid points ... 20145 +Total number of batches ... 317 +Average number of points per batch ... 63 +Average number of grid points per atom ... 6715 +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 0.3 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 11.4 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + ORCA GUESS + Start orbitals & Density for SCF / CASSCF +------------------------------------------------------------------------------- + +------------ +SCF SETTINGS +------------ +Hamiltonian: + Ab initio Hamiltonian Method .... Hartree-Fock(GTOs) + + +General Settings: + Integral files IntName .... ho-h_cas_aDZ_scanSA + Hartree-Fock type HFTyp .... CASSCF + Total Charge Charge .... 0 + Multiplicity Mult .... 1 + Number of Electrons NEL .... 10 + Basis Dimension Dim .... 41 + Nuclear Repulsion ENuc .... 6.6554318289 Eh + +--------------------- +INITIAL GUESS: MOREAD +--------------------- +Guess MOs are being read from file: ho-h_cas_aDZ_scanSA.gbw +Input Geometry matches current geometry (good) +Input basis set matches current basis set (good) +Occupation numbers will be reassigned to an Aufbau configuration +MOs were renormalized +Gram-Schmidt orthogonalization of all MOs with pivot on actives + ------------------ + INITIAL GUESS DONE ( 0.0 sec) + ------------------ + **** ENERGY FILE WAS UPDATED (ho-h_cas_aDZ_scanSA.en.tmp) **** +Finished Guess after 0.3 sec +Maximum memory used throughout the entire GUESS-calculation: 3.6 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + ORCA-CASSCF +------------------------------------------------------------------------------- + +Setting up the integral package ... Building the CAS space ... done (35 configurations for Mult=3) +Building the CAS space ... done (45 configurations for Mult=1) + +SYSTEM-SPECIFIC SETTINGS: +Number of active electrons ... 6 +Number of active orbitals ... 5 +Total number of electrons ... 10 +Total number of orbitals ... 41 + +Determined orbital ranges: + Internal 0 - 1 ( 2 orbitals) + Active 2 - 6 ( 5 orbitals) + External 7 - 40 ( 34 orbitals) +Number of rotation parameters ... 248 + +CI-STEP: +CI strategy ... General CI +Number of multiplicity blocks ... 2 +BLOCK 0 WEIGHT= 0.5000 + Multiplicity ... 3 + #(Configurations) ... 35 + #(CSFs) ... 45 + #(Roots) ... 1 + ROOT=0 WEIGHT= 0.500000 + +BLOCK 1 WEIGHT= 0.5000 + Multiplicity ... 1 + #(Configurations) ... 45 + #(CSFs) ... 50 + #(Roots) ... 2 + ROOT=0 WEIGHT= 0.250000 + ROOT=1 WEIGHT= 0.250000 + + PrintLevel ... 1 + N(GuessMat) ... 2048 + MaxDim(CI) ... 10 + MaxIter(CI) ... 64 + Energy Tolerance CI ... 2.50e-09 + Residual Tolerance CI ... 2.50e-09 + Shift(CI) ... 1.00e-04 + +INTEGRAL-TRANSFORMATION-STEP: + Algorithm ... EXACT + +ORBITAL-IMPROVEMENT-STEP: + Algorithm ... SuperCI(PT) + Default Parametrization ... CAYLEY + Act-Act rotations ... depends on algorithm used + + Note: SuperCI(PT) will ignore FreezeIE, FreezeAct and FreezeGrad. In general Default settings are encouraged. + In conjunction with ShiftUp, ShiftDn or GradScaling the performance of SuperCI(PT) is less optimal. + + MaxRot ... 2.00e-01 + Max. no of vectors (DIIS) ... 15 + DThresh (cut-off) metric ... 1.00e-06 + Switch step at gradient ... 3.00e-02 + Switch step at iteration ... 50 + Switch step to ... SuperCI(PT) + +SCF-SETTINGS: + Incremental ... on + RIJCOSX approximation ... off + RI-JK approximation ... off + AO integral handling ... DIRECT + Integral Neglect Thresh ... 2.50e-11 + Primitive cutoff TCut ... 2.50e-12 + Energy convergence tolerance ... 2.50e-08 + Orbital gradient convergence ... 2.50e-04 + Max. number of iterations ... 75 + + +FINAL ORBITALS: + Active Orbitals ... natural + Internal Orbitals ... canonical + External Orbitals ... canonical + +------------------ +CAS-SCF ITERATIONS +------------------ + + +MACRO-ITERATION 1: + --- Inactive Energy E0 = -64.16979241 Eh +CI-ITERATION 0: + -75.905267975 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.941052858 0.000000000000 ( 0.00) + -75.900830332 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + + <<<<<<<<<<<<<<<<<>>>>>>>>>>>>>>>>> + +BLOCK 0 MULT= 3 NROOTS= 1 +ROOT 0: E= -75.9052679747 Eh + 0.97251 [ 34]: 22110 + 0.01175 [ 3]: 02112 + 0.01031 [ 29]: 21120 + +BLOCK 1 MULT= 1 NROOTS= 2 +ROOT 0: E= -75.9410528576 Eh + 0.55956 [ 38]: 21210 + 0.39011 [ 44]: 22200 + 0.03039 [ 31]: 20220 + 0.00687 [ 2]: 01212 + 0.00451 [ 7]: 02202 + 0.00377 [ 25]: 12210 +ROOT 1: E= -75.9008303320 Eh 1.095 eV 8827.8 cm**-1 + 0.96502 [ 43]: 22110 + 0.01854 [ 36]: 21120 + 0.01169 [ 5]: 02112 + + <<<<<<<<<<<<<<<<<>>>>>>>>>>>>>>>>> + + E(CAS)= -75.913104785 Eh DE= 0.000000e+00 + --- Energy gap subspaces: Ext-Act = -0.593 Act-Int = 0.387 + N(occ)= 1.97225 1.82966 1.24978 0.91965 0.02867 + ||g|| = 3.839751e-01 Max(G)= 2.956089e-01 Rot=6,0 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.047123505 Max(X)(5,1) = 0.029690098 + --- SFit(Active Orbitals) + +MACRO-ITERATION 2: + --- Inactive Energy E0 = -64.15752593 Eh +CI-ITERATION 0: + -75.910028779 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.944793677 0.000000000000 ( 0.00) + -75.905051212 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.917475612 Eh DE= -4.370827e-03 + --- Energy gap subspaces: Ext-Act = -0.585 Act-Int = 0.380 + N(occ)= 1.97298 1.82911 1.24978 0.91994 0.02818 + ||g|| = 4.129567e-02 Max(G)= 1.702698e-02 Rot=5,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.014352758 Max(X)(5,1) = 0.006062746 + --- SFit(Active Orbitals) + +MACRO-ITERATION 3: + --- Inactive Energy E0 = -64.16671305 Eh +CI-ITERATION 0: + -75.910402299 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.944719425 0.000000000000 ( 0.00) + -75.905221101 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.917686281 Eh DE= -2.106691e-04 + --- Energy gap subspaces: Ext-Act = -0.585 Act-Int = 0.387 + N(occ)= 1.97299 1.82896 1.24978 0.92005 0.02822 + ||g|| = 1.192058e-02 Max(G)= 7.008060e-03 Rot=6,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.004972477 Max(X)(27,6) = -0.002396106 + --- SFit(Active Orbitals) + +MACRO-ITERATION 4: + --- Inactive Energy E0 = -64.16879990 Eh +CI-ITERATION 0: + -75.910470411 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.944638530 0.000000000000 ( 0.00) + -75.905255495 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.917708712 Eh DE= -2.243085e-05 + --- Energy gap subspaces: Ext-Act = -0.583 Act-Int = 0.389 + N(occ)= 1.97296 1.82895 1.24978 0.92004 0.02827 + ||g|| = 4.238356e-03 Max(G)= 2.371543e-03 Rot=6,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.002843691 Max(X)(2,1) = 0.002016419 + --- SFit(Active Orbitals) + +MACRO-ITERATION 5: + --- Inactive Energy E0 = -64.17314565 Eh +CI-ITERATION 0: + -75.910488815 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.944595307 0.000000000000 ( 0.00) + -75.905279114 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.917713013 Eh DE= -4.300951e-06 + --- Energy gap subspaces: Ext-Act = -0.581 Act-Int = 0.392 + N(occ)= 1.97290 1.82895 1.24978 0.92002 0.02835 + ||g|| = 1.363109e-03 Max(G)= 7.314937e-04 Rot=6,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.001567914 Max(X)(2,1) = 0.001226374 + --- SFit(Active Orbitals) + +MACRO-ITERATION 6: + --- Inactive Energy E0 = -64.17743593 Eh +CI-ITERATION 0: + -75.910491962 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.944588104 0.000000000000 ( 0.00) + -75.905283617 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.917713911 Eh DE= -8.987237e-07 + --- Energy gap subspaces: Ext-Act = -0.580 Act-Int = 0.396 + N(occ)= 1.97284 1.82896 1.24978 0.92000 0.02842 + ||g|| = 4.212503e-04 Max(G)= 1.887637e-04 Rot=6,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.000562709 Max(X)(2,1) = 0.000407725 + --- SFit(Active Orbitals) + +MACRO-ITERATION 7: + --- Inactive Energy E0 = -64.17911080 Eh +CI-ITERATION 0: + -75.910491022 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.944593786 0.000000000000 ( 0.00) + -75.905280230 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.917714015 Eh DE= -1.034913e-07 + --- Energy gap subspaces: Ext-Act = -0.579 Act-Int = 0.397 + N(occ)= 1.97281 1.82897 1.24978 0.91999 0.02845 + ||g|| = 1.587415e-04 Max(G)= 5.463536e-05 Rot=20,1 + ---- THE CAS-SCF GRADIENT HAS CONVERGED ---- + --- FINALIZING ORBITALS --- + ---- DOING ONE FINAL ITERATION FOR PRINTING ---- + --- Canonicalize Internal Space + --- Canonicalize External Space + +MACRO-ITERATION 8: + --- Inactive Energy E0 = -64.17911080 Eh + --- All densities will be recomputed +CI-ITERATION 0: + -75.910491022 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.944593786 0.000000000000 ( 0.00) + -75.905280230 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.917714015 Eh DE= -1.523404e-11 + --- Energy gap subspaces: Ext-Act = -0.582 Act-Int = 0.396 + N(occ)= 1.97339 1.83114 1.24978 0.91868 0.02701 + ||g|| = 1.587415e-04 Max(G)= 5.624643e-05 Rot=20,2 +-------------- +CASSCF RESULTS +-------------- + +Final CASSCF energy : -75.917714015 Eh -2065.8260 eV + +---------------- +ORBITAL ENERGIES +---------------- + + NO OCC E(Eh) E(eV) + 0 2.0000 -20.639687 -561.6344 + 1 2.0000 -1.181330 -32.1456 + 2 1.9734 -0.785430 -21.3726 + 3 1.8311 -0.504155 -13.7188 + 4 1.2498 -0.330406 -8.9908 + 5 0.9187 -0.126423 -3.4402 + 6 0.0270 0.639855 17.4113 + 7 0.0000 0.057458 1.5635 + 8 0.0000 0.087002 2.3674 + 9 0.0000 0.187155 5.0927 + 10 0.0000 0.191995 5.2244 + 11 0.0000 0.238238 6.4828 + 12 0.0000 0.293929 7.9982 + 13 0.0000 0.327616 8.9149 + 14 0.0000 0.354811 9.6549 + 15 0.0000 0.389840 10.6081 + 16 0.0000 0.469420 12.7736 + 17 0.0000 0.473571 12.8865 + 18 0.0000 0.488655 13.2970 + 19 0.0000 0.777624 21.1602 + 20 0.0000 0.905572 24.6419 + 21 0.0000 1.029326 28.0094 + 22 0.0000 1.086505 29.5653 + 23 0.0000 1.104205 30.0469 + 24 0.0000 1.140611 31.0376 + 25 0.0000 1.247369 33.9426 + 26 0.0000 1.387470 37.7550 + 27 0.0000 1.456310 39.6282 + 28 0.0000 1.621326 44.1185 + 29 0.0000 1.839421 50.0532 + 30 0.0000 1.844123 50.1811 + 31 0.0000 2.003139 54.5082 + 32 0.0000 2.010197 54.7002 + 33 0.0000 2.226659 60.5905 + 34 0.0000 2.383488 64.8580 + 35 0.0000 2.792293 75.9821 + 36 0.0000 3.562246 96.9336 + 37 0.0000 3.632628 98.8488 + 38 0.0000 3.642092 99.1064 + 39 0.0000 3.696231 100.5796 + 40 0.0000 4.047390 110.1351 + + +--------------------------------------------- +CAS-SCF STATES FOR BLOCK 0 MULT= 3 NROOTS= 1 +--------------------------------------------- + +ROOT 0: E= -75.9104910218 Eh + 0.96534 [ 34]: 22110 + 0.01985 [ 29]: 21120 + 0.01172 [ 3]: 02112 + + +--------------------------------------------- +CAS-SCF STATES FOR BLOCK 1 MULT= 1 NROOTS= 2 +--------------------------------------------- + +ROOT 0: E= -75.9445937858 Eh + 0.49879 [ 38]: 21210 + 0.44013 [ 44]: 22200 + 0.04578 [ 31]: 20220 + 0.00610 [ 2]: 01212 + 0.00509 [ 7]: 02202 +ROOT 1: E= -75.9052802301 Eh 1.070 eV 8628.3 cm**-1 + 0.95521 [ 43]: 22110 + 0.03040 [ 36]: 21120 + 0.01164 [ 5]: 02112 + + +----------------------------- +SA-CASSCF TRANSITION ENERGIES +------------------------------ + +LOWEST ROOT (ROOT 0 ,MULT 1) = -75.944593786 Eh -2066.557 eV + +STATE ROOT MULT DE/a.u. DE/eV DE/cm**-1 + 1: 0 3 0.034103 0.928 7484.7 + 2: 1 1 0.039314 1.070 8628.3 + + +-------------- +DENSITY MATRIX +-------------- + + 0 1 2 3 4 + 0 1.973387 -0.000000 0.000000 -0.000000 0.000000 + 1 -0.000000 1.831138 0.000000 0.000000 -0.000000 + 2 0.000000 0.000000 1.249781 -0.000000 -0.000000 + 3 -0.000000 0.000000 -0.000000 0.918683 -0.000000 + 4 0.000000 -0.000000 -0.000000 -0.000000 0.027012 +Trace of the electron density: 6.000000 +Extracting Spin-Density from 2-RDM (MULT=3) ... done +Extracting Spin-Density from 2-RDM (MULT=1) ... done + +------------------- +SPIN-DENSITY MATRIX +------------------- + + 0 1 2 3 4 + 0 0.000410 -0.000089 -0.000000 -0.000982 0.019270 + 1 -0.000089 0.010491 -0.000000 0.070265 0.002087 + 2 -0.000000 -0.000000 0.498933 0.000000 0.000000 + 3 -0.000982 0.070265 0.000000 0.489455 -0.001308 + 4 0.019270 0.002087 0.000000 -0.001308 0.000711 +Trace of the spin density: 1.000000 + +----------------- +ENERGY COMPONENTS +----------------- + +One electron energy : -117.627352845 Eh -3200.8030 eV +Two electron energy : 35.054207001 Eh 953.8735 eV +Nuclear repulsion energy : 6.655431829 Eh 181.1035 eV + ---------------- + -75.917714015 + +Kinetic energy : 75.836846174 Eh 2063.6255 eV +Potential energy : -151.754560189 Eh -4129.4515 eV +Virial ratio : -2.001066340 + ---------------- + -75.917714015 + +Core energy : -64.179110801 Eh -1746.4024 eV + + +---------------------------- +LOEWDIN ORBITAL-COMPOSITIONS +---------------------------- + + 0 1 2 3 4 5 + -20.63969 -1.18133 -0.78543 -0.50416 -0.33041 -0.12642 + 2.00000 2.00000 1.97339 1.83114 1.24978 0.91868 + -------- -------- -------- -------- -------- -------- + 0 O s 99.5 75.5 2.3 0.0 0.0 2.3 + 0 O pz 0.0 0.0 0.0 0.0 93.9 0.0 + 0 O px 0.0 8.3 63.4 0.6 0.0 0.3 + 0 O py 0.0 0.3 0.6 83.9 0.0 13.1 + 0 O dz2 0.0 0.0 0.3 0.0 0.0 0.5 + 0 O dx2y2 0.0 0.0 1.0 0.1 0.0 1.1 + 0 O dxy 0.0 0.0 0.0 0.0 0.0 0.2 + 1 H s 0.1 4.2 29.3 0.1 0.0 1.4 + 1 H pz 0.0 0.0 0.0 0.0 5.7 0.0 + 1 H px 0.4 9.1 2.5 0.0 0.0 0.2 + 1 H py 0.0 0.1 0.0 5.9 0.0 0.4 + 2 H s 0.0 0.7 0.0 8.4 0.0 78.0 + 2 H pz 0.0 0.0 0.0 0.0 0.4 0.0 + 2 H px 0.0 0.0 0.3 0.1 0.0 0.0 + 2 H py 0.0 1.8 0.0 1.0 0.0 2.6 + + 6 7 8 9 10 11 + 0.63986 0.05746 0.08700 0.18715 0.19199 0.23824 + 0.02701 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 O s 6.6 0.4 0.8 2.1 0.0 3.1 + 0 O pz 0.0 0.0 0.0 0.0 90.7 0.0 + 0 O px 41.0 0.4 2.0 54.2 0.0 28.5 + 0 O py 0.1 3.4 0.3 31.9 0.0 48.9 + 0 O dz2 1.9 0.1 0.0 1.3 0.0 0.0 + 0 O dxz 0.0 0.0 0.0 0.0 0.2 0.0 + 0 O dx2y2 5.6 0.0 0.1 0.3 0.0 3.5 + 0 O dxy 0.1 0.0 0.0 0.1 0.0 0.0 + 1 H s 34.3 91.4 1.6 2.0 0.0 3.5 + 1 H pz 0.0 0.0 0.0 0.0 3.4 0.0 + 1 H px 9.8 1.4 0.0 0.5 0.0 0.9 + 1 H py 0.1 0.1 0.0 1.0 0.0 3.7 + 2 H s 0.1 2.5 92.9 1.7 0.0 4.3 + 2 H pz 0.0 0.0 0.0 0.0 5.7 0.0 + 2 H px 0.1 0.1 0.3 3.9 0.0 2.1 + 2 H py 0.1 0.2 1.8 1.1 0.0 1.5 + + 12 13 14 15 16 17 + 0.29393 0.32762 0.35481 0.38984 0.46942 0.47357 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 O s 76.8 1.6 0.0 0.0 8.8 2.6 + 0 O pz 0.0 0.0 4.2 8.0 0.0 0.0 + 0 O px 2.2 3.8 0.0 0.0 2.3 2.5 + 0 O py 2.7 3.1 0.0 0.0 1.2 5.2 + 0 O dz2 3.9 0.4 0.0 0.0 0.3 1.5 + 0 O dxz 0.0 0.0 0.2 8.2 0.0 0.0 + 0 O dyz 0.0 0.0 2.9 0.4 0.0 0.0 + 0 O dx2y2 0.0 0.1 0.0 0.0 0.7 1.7 + 0 O dxy 0.2 4.4 0.0 0.0 1.0 0.3 + 1 H s 1.0 0.0 0.0 0.0 1.4 3.2 + 1 H pz 0.0 0.0 3.3 81.7 0.0 0.0 + 1 H px 0.0 0.9 0.0 0.0 25.8 33.1 + 1 H py 1.1 27.1 0.0 0.0 2.4 18.0 + 2 H s 2.6 0.1 0.0 0.0 4.5 2.8 + 2 H pz 0.0 0.0 89.5 1.7 0.0 0.0 + 2 H px 2.5 55.6 0.0 0.0 3.7 2.8 + 2 H py 7.0 2.9 0.0 0.0 48.1 26.2 + + 18 19 20 21 22 23 + 0.48866 0.77762 0.90557 1.02933 1.08651 1.10420 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 O s 1.1 4.0 0.7 0.0 1.4 0.0 + 0 O pz 0.0 0.0 0.0 0.3 0.0 4.8 + 0 O px 3.0 3.2 0.1 0.0 0.8 0.0 + 0 O py 2.0 0.3 1.4 0.0 7.5 0.0 + 0 O dz2 0.6 6.4 3.0 0.0 55.9 0.0 + 0 O dxz 0.0 0.0 0.0 1.5 0.0 80.4 + 0 O dyz 0.0 0.0 0.0 95.2 0.0 1.3 + 0 O dx2y2 0.1 9.2 0.5 0.0 12.7 0.0 + 0 O dxy 2.2 0.0 0.7 0.0 13.0 0.0 + 1 H s 2.3 73.6 0.7 0.0 0.6 0.0 + 1 H pz 0.0 0.0 0.0 0.0 0.0 13.4 + 1 H px 23.5 1.7 0.1 0.0 0.7 0.0 + 1 H py 35.8 0.0 0.0 0.0 2.6 0.0 + 2 H s 0.7 0.8 90.2 0.0 2.8 0.0 + 2 H pz 0.0 0.0 0.0 3.0 0.0 0.1 + 2 H px 27.8 0.4 0.2 0.0 0.8 0.0 + 2 H py 0.9 0.5 2.4 0.0 1.4 0.0 + + 24 25 26 27 28 29 + 1.14061 1.24737 1.38747 1.45631 1.62133 1.83942 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 O s 0.9 3.6 0.0 1.5 25.5 0.0 + 0 O pz 0.0 0.0 94.4 0.0 0.0 0.3 + 0 O px 0.2 30.4 0.0 0.9 27.8 0.0 + 0 O py 1.1 0.3 0.0 74.3 4.1 0.0 + 0 O dz2 11.8 3.9 0.0 0.7 6.6 0.0 + 0 O dxz 0.0 0.0 2.0 0.0 0.0 0.2 + 0 O dyz 0.0 0.0 0.0 0.0 0.0 0.2 + 0 O dx2y2 0.1 44.1 0.0 0.6 7.9 0.0 + 0 O dxy 67.6 1.0 0.0 0.0 0.0 0.0 + 1 H s 0.7 13.0 0.0 0.0 13.3 0.0 + 1 H pz 0.0 0.0 3.3 0.0 0.0 0.8 + 1 H px 0.4 2.5 0.0 0.0 3.7 0.0 + 1 H py 11.1 0.1 0.0 1.0 0.5 0.0 + 2 H s 2.6 0.4 0.0 2.0 0.2 0.0 + 2 H pz 0.0 0.0 0.3 0.0 0.0 98.5 + 2 H px 0.6 0.2 0.0 1.6 0.3 0.0 + 2 H py 2.9 0.6 0.0 17.4 10.0 0.0 + + 30 31 32 33 34 35 + 1.84412 2.00314 2.01020 2.22666 2.38349 2.79229 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 O s 0.1 0.0 2.0 2.5 24.7 40.8 + 0 O pz 0.0 3.3 0.0 0.0 0.0 0.0 + 0 O px 0.3 0.0 2.4 1.8 5.1 10.8 + 0 O py 0.5 0.0 1.2 11.6 0.1 0.1 + 0 O dz2 0.0 0.0 0.1 1.1 0.6 10.2 + 0 O dxz 0.0 9.5 0.0 0.0 0.0 0.0 + 0 O dx2y2 0.1 0.0 2.0 5.9 2.2 18.2 + 0 O dxy 0.5 0.0 9.2 1.9 0.0 0.1 + 1 H s 0.1 0.0 1.1 0.4 0.3 14.1 + 1 H pz 0.0 86.3 0.0 0.0 0.0 0.0 + 1 H px 0.1 0.0 0.3 2.2 66.4 5.3 + 1 H py 10.9 0.0 52.6 23.2 0.2 0.1 + 2 H s 0.0 0.0 0.2 0.8 0.0 0.1 + 2 H pz 0.0 0.9 0.0 0.0 0.0 0.0 + 2 H px 86.6 0.0 5.0 5.1 0.0 0.0 + 2 H py 0.7 0.0 24.0 43.5 0.4 0.3 + + 36 37 38 39 40 + 3.56225 3.63263 3.64209 3.69623 4.04739 + 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- + 0 O s 0.0 0.0 0.2 0.6 8.0 + 0 O pz 0.0 0.2 0.0 0.0 0.0 + 0 O px 0.0 0.0 0.0 0.2 3.3 + 0 O py 0.0 0.0 0.4 0.3 0.1 + 0 O dz2 0.0 0.0 30.7 45.8 12.3 + 0 O dxz 1.0 96.8 0.0 0.0 0.0 + 0 O dyz 98.9 1.0 0.0 0.0 0.0 + 0 O dx2y2 0.0 0.0 13.5 7.9 60.7 + 0 O dxy 0.0 0.0 53.8 42.7 0.9 + 1 H s 0.0 0.0 0.1 0.3 6.1 + 1 H pz 0.0 2.0 0.0 0.0 0.0 + 1 H px 0.0 0.0 0.0 0.1 8.3 + 1 H py 0.0 0.0 1.0 1.1 0.0 + 2 H s 0.0 0.0 0.1 0.5 0.1 + 2 H py 0.0 0.0 0.1 0.5 0.1 + +---------------------------- +LOEWDIN REDUCED ACTIVE MOs +---------------------------- + + 0 1 2 3 4 5 + -20.63969 -1.18133 -0.78543 -0.50416 -0.33041 -0.12642 + 2.00000 2.00000 1.97339 1.83114 1.24978 0.91868 + -------- -------- -------- -------- -------- -------- + 0 O s 99.5 75.5 2.3 0.0 0.0 2.3 + 0 O pz 0.0 0.0 0.0 0.0 93.9 0.0 + 0 O px 0.0 8.3 63.4 0.6 0.0 0.3 + 0 O py 0.0 0.3 0.6 83.9 0.0 13.1 + 1 H s 0.1 4.2 29.3 0.1 0.0 1.4 + 1 H pz 0.0 0.0 0.0 0.0 5.7 0.0 + 1 H px 0.4 9.1 2.5 0.0 0.0 0.2 + 1 H py 0.0 0.1 0.0 5.9 0.0 0.4 + 2 H s 0.0 0.7 0.0 8.4 0.0 78.0 + + 6 7 8 9 10 11 + 0.63986 0.05746 0.08700 0.18715 0.19199 0.23824 + 0.02701 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 O s 6.6 0.4 0.8 2.1 0.0 3.1 + 0 O pz 0.0 0.0 0.0 0.0 90.7 0.0 + 0 O px 41.0 0.4 2.0 54.2 0.0 28.5 + 0 O py 0.1 3.4 0.3 31.9 0.0 48.9 + 0 O dx2y2 5.6 0.0 0.1 0.3 0.0 3.5 + 1 H s 34.3 91.4 1.6 2.0 0.0 3.5 + 1 H px 9.8 1.4 0.0 0.5 0.0 0.9 + 2 H s 0.1 2.5 92.9 1.7 0.0 4.3 + 2 H pz 0.0 0.0 0.0 0.0 5.7 0.0 + +------------------------------------------------------------------------------ + ORCA POPULATION ANALYSIS +------------------------------------------------------------------------------ +Input electron density ... ho-h_cas_aDZ_scanSA.scfp +Input spin density ... ho-h_cas_aDZ_scanSA.scfr +BaseName (.gbw .S,...) ... ho-h_cas_aDZ_scanSA + + ******************************** + * MULLIKEN POPULATION ANALYSIS * + ******************************** + +------------------------------------------ +MULLIKEN ATOMIC CHARGES AND SPIN DENSITIES +------------------------------------------ + 0 O : -0.196368 0.516475 + 1 H : 0.212617 -0.017706 + 2 H : -0.016248 0.501231 +Sum of atomic charges : -0.0000000 +Sum of atomic spin densities: 1.0000000 + +--------------------------------------------------- +MULLIKEN REDUCED ORBITAL CHARGES AND SPIN DENSITIES +--------------------------------------------------- +CHARGE + 0 O s : 3.903805 s : 3.903805 + pz : 1.237005 p : 4.289073 + px : 1.325902 + py : 1.726166 + dz2 : 0.000476 d : 0.003490 + dxz : 0.001206 + dyz : 0.000030 + dx2y2 : 0.000307 + dxy : 0.001471 + 1 H s : 0.720628 s : 0.720628 + pz : 0.011090 p : 0.066756 + px : 0.034229 + py : 0.021436 + 2 H s : 1.010778 s : 1.010778 + pz : 0.000450 p : 0.005470 + px : 0.001606 + py : 0.003414 + +SPIN + 0 O s : -0.001653 s : -0.001653 + pz : 0.493833 p : 0.516927 + px : 0.018027 + py : 0.005067 + dz2 : 0.000254 d : 0.001202 + dxz : 0.000481 + dyz : 0.000012 + dx2y2 : 0.000315 + dxy : 0.000139 + 1 H s : -0.022119 s : -0.022119 + pz : 0.004427 p : 0.004413 + px : -0.000046 + py : 0.000032 + 2 H s : 0.499447 s : 0.499447 + pz : 0.000180 p : 0.001784 + px : -0.000095 + py : 0.001699 + + + ******************************* + * LOEWDIN POPULATION ANALYSIS * + ******************************* + +----------------------------------------- +LOEWDIN ATOMIC CHARGES AND SPIN DENSITIES +----------------------------------------- + 0 O : 0.091214 0.540810 + 1 H : -0.114888 0.028375 + 2 H : 0.023674 0.430816 + +-------------------------------------------------- +LOEWDIN REDUCED ORBITAL CHARGES AND SPIN DENSITIES +-------------------------------------------------- +CHARGE + 0 O s : 3.570396 s : 3.570396 + pz : 1.174092 p : 4.290814 + px : 1.443302 + py : 1.673419 + dz2 : 0.012173 d : 0.047576 + dxz : 0.000276 + dyz : 0.000006 + dx2y2 : 0.032872 + dxy : 0.002249 + 1 H s : 0.687072 s : 0.687072 + pz : 0.070831 p : 0.427816 + px : 0.244356 + py : 0.112629 + 2 H s : 0.884530 s : 0.884530 + pz : 0.004575 p : 0.091796 + px : 0.007540 + py : 0.079681 + +SPIN + 0 O s : 0.012284 s : 0.012284 + pz : 0.468717 p : 0.520839 + px : 0.012505 + py : 0.039618 + dz2 : 0.002191 d : 0.007686 + dxz : 0.000110 + dyz : 0.000003 + dx2y2 : 0.004585 + dxy : 0.000797 + 1 H s : -0.004678 s : -0.004678 + pz : 0.028277 p : 0.033052 + px : 0.002896 + py : 0.001879 + 2 H s : 0.418275 s : 0.418275 + pz : 0.001826 p : 0.012541 + px : 0.000083 + py : 0.010632 + + + ***************************** + * MAYER POPULATION ANALYSIS * + ***************************** + + NA - Mulliken gross atomic population + ZA - Total nuclear charge + QA - Mulliken gross atomic charge + VA - Mayer's total valence + BVA - Mayer's bonded valence + FA - Mayer's free valence + + ATOM NA ZA QA VA BVA FA + 0 O 8.1964 8.0000 -0.1964 2.2459 0.9206 1.3253 + 1 H 0.7874 1.0000 0.2126 0.9415 0.8792 0.0623 + 2 H 1.0162 1.0000 -0.0162 0.9964 0.0408 0.9556 + + Mayer bond orders larger than 0.100000 +B( 0-O , 1-H ) : 0.8795 + +------------------ +MOLECULAR ORBITALS +------------------ + 0 1 2 3 4 5 + -20.63969 -1.18133 -0.78543 -0.50416 -0.33041 -0.12642 + 2.00000 2.00000 1.97339 1.83114 1.24978 0.91868 + -------- -------- -------- -------- -------- -------- + 0O 1s -1.001271 0.000721 -0.002218 0.000926 -0.000000 0.002291 + 0O 2s -0.001363 -0.487381 -0.091235 0.001731 -0.000000 0.053462 + 0O 3s 0.006831 -0.544973 0.039375 0.005942 -0.000000 0.088695 + 0O 4s 0.003018 -0.063707 0.028815 0.007055 -0.000000 0.039082 + 0O 1pz 0.000000 -0.000000 0.000000 0.000000 0.668942 0.000000 + 0O 1px -0.000036 0.171659 -0.504080 0.052110 -0.000000 -0.030604 + 0O 1py -0.000069 0.029992 -0.050434 -0.608697 0.000000 0.257868 + 0O 2pz -0.000000 -0.000000 0.000000 0.000000 0.447834 0.000000 + 0O 2px 0.002662 0.124489 -0.233659 0.035551 -0.000000 -0.030266 + 0O 2py 0.000204 0.018575 -0.029234 -0.426012 0.000000 0.189841 + 0O 3pz 0.000000 -0.000000 0.000000 0.000000 0.045147 0.000000 + 0O 3px 0.001099 0.000336 -0.025746 0.007739 -0.000000 -0.013083 + 0O 3py -0.000064 0.003497 -0.005026 -0.055568 0.000000 0.043415 + 0O 1dz2 0.000168 -0.000517 0.011265 0.000086 -0.000000 0.002116 + 0O 1dxz 0.000000 -0.000000 0.000000 0.000000 0.011920 0.000000 + 0O 1dyz -0.000000 -0.000000 -0.000000 0.000000 0.001336 -0.000000 + 0O 1dx2y2 -0.000035 0.001307 -0.019504 0.002824 -0.000000 0.003135 + 0O 1dxy -0.000005 0.000633 -0.003086 -0.010147 0.000000 0.006228 + 0O 2dz2 -0.000164 -0.004228 -0.007265 0.004327 -0.000000 0.002887 + 0O 2dxz -0.000000 0.000000 0.000000 0.000000 0.017574 0.000000 + 0O 2dyz -0.000000 -0.000000 -0.000000 0.000000 0.003489 0.000000 + 0O 2dx2y2 0.000330 0.012825 0.014815 0.009331 -0.000000 0.000161 + 0O 2dxy 0.000027 0.003106 -0.000260 -0.013665 0.000000 0.004597 + 1H 1s 0.000356 -0.019222 -0.449892 0.012868 -0.000000 0.000256 + 1H 2s -0.005534 0.073682 -0.068653 -0.008613 0.000000 -0.001799 + 1H 3s -0.000556 0.004914 -0.000375 -0.005864 0.000000 0.006059 + 1H 1pz 0.000000 -0.000000 0.000000 0.000000 0.019968 0.000000 + 1H 1px -0.000461 0.017608 0.055793 -0.000202 0.000000 -0.003030 + 1H 1py -0.000019 0.001824 0.002679 -0.020893 0.000000 0.008149 + 1H 2pz 0.000000 -0.000000 0.000000 0.000000 0.005281 0.000000 + 1H 2px 0.002572 -0.009690 -0.016361 0.005353 -0.000000 -0.007034 + 1H 2py 0.000124 0.000440 -0.000799 -0.009449 0.000000 0.002286 + 2H 1s 0.000010 -0.010663 0.005351 -0.148129 0.000000 -0.570155 + 2H 2s 0.000053 0.001551 0.001955 -0.086488 0.000000 -0.530679 + 2H 3s 0.000229 -0.000639 -0.003313 0.004004 0.000000 -0.042598 + 2H 1pz -0.000000 -0.000000 -0.000000 0.000000 0.001746 0.000000 + 2H 1px 0.000003 0.000084 -0.001127 -0.000704 0.000000 -0.000501 + 2H 1py 0.000056 0.001427 -0.002051 0.000859 -0.000000 -0.007557 + 2H 2pz -0.000000 -0.000000 -0.000000 0.000000 0.001752 -0.000000 + 2H 2px 0.000100 -0.000404 -0.003575 -0.003279 0.000000 -0.008368 + 2H 2py -0.000060 0.001767 -0.002360 -0.004075 0.000000 -0.017082 + 6 7 8 9 10 11 + 0.63986 0.05746 0.08700 0.18715 0.19199 0.23824 + 0.02701 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0O 1s -0.073892 -0.007008 -0.001776 -0.014498 -0.000000 -0.017530 + 0O 2s -0.307664 -0.003114 -0.001793 0.038509 0.000000 -0.034178 + 0O 3s -0.282017 0.097376 0.023252 0.363366 0.000000 0.247534 + 0O 4s -0.153841 1.715411 -0.521801 1.681435 0.000000 1.700283 + 0O 1pz 0.000000 0.000000 -0.000000 -0.000000 0.156320 -0.000000 + 0O 1px -0.762622 -0.033512 0.004988 -0.045796 -0.000000 -0.032722 + 0O 1py -0.044584 -0.036953 0.017285 -0.072644 -0.000000 0.116780 + 0O 2pz -0.000000 0.000000 -0.000000 -0.000000 0.314496 0.000000 + 0O 2px -0.142485 0.103233 -0.034060 -0.008469 -0.000000 0.114309 + 0O 2py -0.002183 -0.016618 0.015260 -0.098761 -0.000000 0.199527 + 0O 3pz -0.000000 -0.000000 0.000000 0.000000 -1.270748 -0.000000 + 0O 3px -0.002210 0.528596 0.082102 1.528961 0.000000 1.740944 + 0O 3py -0.005538 0.021221 -0.409964 1.111452 0.000000 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density ... done in 0.0 sec +------------------------------------------------------------- +Memory for address arrays ... done +Make address arrays ... done +Memory for buffers ... done +Setting up spin-function prototypes ... (MAXOPEN=4) 2 4 6 done +Trivial cases - DOMO's ... done ( 0.0 MB) +Number of open shells ... 2 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Number of open shells ... 4 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Coupling container construction done +Memory for address arrays ... done +Make address arrays ... done +Memory for buffers ... done +Setting up spin-function prototypes ... (MAXOPEN=4) 0 2 4 6 done +Trivial cases - DOMO's ... done ( 0.0 MB) +Number of open shells ... 0 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Number of open shells ... 2 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Number of open shells ... 4 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Coupling container construction done + +-------------- +CASSCF TIMINGS +-------------- + +Total time ... 5.3 sec +Sum of individual times ... 4.9 sec ( 91.4%) + +Calculation of AO operators + F(Core) operator ... 0.0 sec ( 0.8%) + G(Act) operator ... 0.1 sec ( 1.9%) +Calculation of MO transformed quantities + J(MO) operators ... 2.7 sec ( 50.9%) + AO->MO one electron integrals ... 0.0 sec ( 0.0%) +Configuration interaction steps + CI-setup phase ... 0.2 sec ( 3.2%) + CI-solution phase ... 1.8 sec ( 33.7%) + Generation of densities ... 0.0 sec ( 0.2%) +Orbital improvement steps + Orbital gradient ... 0.0 sec ( 0.1%) + O(1) converger ... 0.0 sec ( 0.3%) +CPCM steps + Total CPCM time ... 0.0 sec ( 0.1%) +Properties ... 0.0 sec ( 0.1%) + SOC integral calculation ... 0.0 sec ( 0.0%) + SSC RMEs (incl. integrals) ... 0.0 sec ( 0.0%) + SOC RMEs ... 0.0 sec ( 0.0%) + +Maximum memory used throughout the entire CASSCF-calculation: 32.5 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +------------------------------------------------------------------------------ + ORCA PROPERTY INTEGRAL CALCULATIONS +------------------------------------------------------------------------------ + +GBWName ... ho-h_cas_aDZ_scanSA.gbw +Number of atoms ... 3 +Number of basis functions ... 47 +Max core memory ... 2000 MB + +Dipole integrals ... YES +Quadrupole integrals ... NO +Linear momentum integrals ... NO +Angular momentum integrals ... YES +Higher moments length integrals ... NO +Higher moments velocity integrals ... NO +Kinetic energy integrals ... NO +GIAO right hand sides ... NO +GIAO dipole derivative integrals ... NO +SOC integrals ... NO +EPR diamagnetic integrals (GIAO) ... NO +EPR gauge integrals ... NO +Field gradient integrals ... NO ( 0 nuclei) +Spin-dipole/Fermi contact integrals ... NO ( 0 nuclei) +Contact density integrals ... NO ( 0 nuclei) +Nucleus-orbit integrals ... NO ( 0 nuclei) +Geometric perturbations ... NO ( 3 nuclei) + +Choice of electric origin ... Center of mass +Position of electric origin ... ( -0.2040, -1.9734, -0.0080) +Choice of magnetic origin ... GIAO +Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) + +Calculating integrals ... Electric Dipole (Length) done ( 0.0 sec) +Calculating integrals ... Angular Momentum (ElOri) done ( 0.0 sec) + +Property integrals calculated in 0.0 sec + +Maximum memory used throughout the entire PROPINT-calculation: 3.7 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + ORCA-CASSCF +------------------------------------------------------------------------------- + +Setting up the integral package ... done + + +========================================== +CASSCF UV, CD spectra and dipole moments +========================================== + +---------------------------------------------------------------------------------------------------- + ABSORPTION SPECTRUM VIA TRANSITION ELECTRIC DIPOLE MOMENTS +---------------------------------------------------------------------------------------------------- + Transition Energy Energy Wavelength fosc(D2) D2 DX DY DZ + (eV) (cm-1) (nm) (au**2) (au) (au) (au) +---------------------------------------------------------------------------------------------------- + 0-1A -> 1-1A 1.069776 8628.3 1159.0 0.000005552 0.00021 0.00000 0.00000 0.01455 + +------------------------------------------------------------------------------------------ + CD SPECTRUM VIA TRANSITION ELECTRIC DIPOLE MOMENTS +------------------------------------------------------------------------------------------ + Transition Energy Energy Wavelength R MX MY MZ + (eV) (cm-1) (nm) (1e40*cgs) (au) (au) (au) +------------------------------------------------------------------------------------------ + 0-1A -> 1-1A 1.069776 8628.3 1159.0 0.00000 -0.45222 -0.04258 -0.00000 +Calculating Transition_Moments ... + +-------------- +CASSCF TIMINGS +-------------- + +Total time ... 0.2 sec +Sum of individual times ... 0.1 sec ( 53.9%) + +Calculation of AO operators +Calculation of MO transformed quantities +Configuration interaction steps + CI-setup phase ... 0.1 sec ( 53.9%) +Orbital improvement steps + +Maximum memory used throughout the entire CASSCF-calculation: 32.5 MB + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -75.917714014888 +------------------------- -------------------- + + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) +Two-electron gradient (SHARK) ... done ( 0.0 sec) + +WARNING: THERE ARE 3 CONSTRAINED CARTESIAN COORDINATES + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 O : -0.017307552 0.005188461 0.000000000 + 2 H : 0.016983119 -0.000177779 -0.000000000 + 3 H : 0.000324433 -0.005010682 0.000000000 + +Difference to translation invariance: + : 0.0000000000 0.0000000000 0.0000000000 + +Difference to rotation invariance: + : -0.0000000000 0.0000000000 -0.0000052939 + +Norm of the Cartesian gradient ... 0.0253010201 +RMS gradient ... 0.0084336734 +MAX gradient ... 0.0173075521 + +------- +TIMINGS +------- + +Total SCF gradient time .... 0.026 sec + +Densities .... 0.001 sec ( 4.1%) +One electron gradient .... 0.004 sec ( 17.3%) +Two electron gradient .... 0.019 sec ( 74.3%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 11.5 MB +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (2022 redundants) done +Validating the new internal coordinates .... (2022 redundants) done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 3 +Number of internal coordinates .... 6 +Current Energy .... -75.917714015 Eh +Current gradient norm .... 0.025301020 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.300 +Evaluating the initial hessian .... (Almloef) done +Projecting the Hessian .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.998796635 +Lowest eigenvalues of augmented Hessian: + -0.000634630 0.064662650 0.408349223 1000.000000000 1000.000000000 +Length of the computed step .... 0.049102761 +The final length of the internal step .... 0.049102761 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0200461184 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0100680346 RMS(Int)= 0.0200475273 +Imposing constraints: + Iter 0: RMS(Cart)= 0.0000145887 RMS(Int)= 0.0000222130 + Iter 5: RMS(Cart)= 0.0000000191 RMS(Int)= 0.0000000292 +CONVERGED +done +Storing new coordinates .... done + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + RMS gradient 0.0062763570 0.0001000000 NO + MAX gradient 0.0143154073 0.0003000000 NO + RMS step 0.0200461184 0.0020000000 NO + MAX step 0.0366773534 0.0040000000 NO + ........................................................ + Max(Bonds) 0.0194 Max(Angles) 0.67 + Max(Dihed) 0.00 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(H 1,O 0) 0.9998 0.014957 -0.0194 0.9804 + 2. B(H 2,O 0) 1.9333 -0.005590 0.0000 1.9333 C + 3. B(H 2,H 1) 2.2862 0.001381 -0.0155 2.2707 + 4. A(H 1,O 0,H 2) 97.27 -0.001089 -0.34 96.93 + 5. A(O 0,H 1,H 2) 57.02 -0.002636 0.67 57.68 + 6. A(O 0,H 2,H 1) 25.71 0.003725 -0.33 25.38 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 7.435 %) +Internal coordinates : 0.000 s ( 1.210 %) +B/P matrices and projection : 0.000 s ( 3.913 %) +Hessian update/contruction : 0.001 s (48.381 %) +Making the step : 0.000 s ( 1.245 %) +Converting the step to Cartesian: 0.000 s ( 1.103 %) +Storing new data : 0.000 s (17.182 %) +Checking convergence : 0.000 s ( 0.036 %) +Final printing : 0.001 s (19.424 %) +Total time : 0.003 s + +Time for energy+gradient : 14.002 s +Time for complete geometry iter : 15.319 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 2 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + O -0.135662 -1.155962 -0.004254 + H 0.842500 -1.090060 -0.004254 + H -0.497407 0.743227 -0.004254 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 O 8.0000 0 15.999 -0.256364 -2.184452 -0.008039 + 1 H 1.0000 0 1.008 1.592095 -2.059916 -0.008039 + 2 H 1.0000 0 1.008 -0.939962 1.404495 -0.008039 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + H 1 0 0 0.980379704103 0.00000000 0.00000000 + H 1 2 0 1.933333320242 96.92977053 0.00000000 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + H 1 0 0 1.852649148010 0.00000000 0.00000000 + H 1 2 0 3.653470500842 96.92977053 0.00000000 + + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021, v3 2022-2024 +------------------------------------------------------------------------------ + + +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 3 +Number of basis functions ... 47 +Number of shells ... 25 +Maximum angular momentum ... 2 +Integral batch strategy ... SHARK/LIBINT Hybrid +RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) +Printlevel ... 1 +Contraction scheme used ... PARTIAL GENERAL contraction +Prescreening option ... SCHWARTZ + Thresh ... 2.500e-11 + Tcut ... 2.500e-12 + Tpresel ... 2.500e-12 +Coulomb Range Separation ... NOT USED +Exchange Range Separation ... NOT USED +Multipole approximations ... NOT USED +Finite Nucleus Model ... NOT USED +CABS basis ... NOT available +Auxiliary Coulomb fitting basis ... NOT available +Auxiliary J/K fitting basis ... NOT available +Auxiliary Correlation fitting basis ... NOT available +Auxiliary 'external' fitting basis ... NOT available + +Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 25 +Save PGC pre-screening integrals ... done ( 0.0 sec) Dimension = 25 +Calculate PGC overlap integrals ... done ( 0.0 sec) Dimension = 19 +Calculating pre-screening integrals (ORCA) ... done ( 0.1 sec) Dimension = 19 +Check shell pair data ... done ( 0.0 sec) +Shell pair information +Shell pair cut-off parameter TPreSel ... 2.5e-12 +Total number of shell pairs ... 325 +Shell pairs after pre-screening ... 325 +Total number of primitive shell pairs ... 505 +Primitive shell pairs kept ... 488 + la=0 lb=0: 136 shell pairs + la=1 lb=0: 112 shell pairs + la=1 lb=1: 28 shell pairs + la=2 lb=0: 32 shell pairs + la=2 lb=1: 14 shell pairs + la=2 lb=2: 3 shell pairs + +Calculating one electron integrals ... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 6.740880691401 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 3.163e-03 +Time for diagonalization ... 0.001 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.001 sec +Total time needed ... 0.005 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit +Diffuse basis detected: some atoms will have their outermost + angular grid increased by 1. + +Total number of grid points ... 13589 +Total number of batches ... 214 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4530 + +--------------------- +SHARK GRID GENERATION +--------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit +Diffuse basis detected: some atoms will have their outermost + angular grid increased by 1. +Steep s-basis detected: some atoms will have their radial + grid points doubled. + +Total number of grid points ... 20141 +Total number of batches ... 316 +Average number of points per batch ... 63 +Average number of grid points per atom ... 6714 +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 0.3 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 11.4 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +Occupation numbers will be reassigned to an Aufbau configuration + **** ENERGY FILE WAS UPDATED (ho-h_cas_aDZ_scanSA.en.tmp) **** +Finished Guess after 0.3 sec +Maximum memory used throughout the entire GUESS-calculation: 3.6 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + ORCA-CASSCF +------------------------------------------------------------------------------- + +Setting up the integral package ... Building the CAS space ... done (35 configurations for Mult=3) +Building the CAS space ... done (45 configurations for Mult=1) + +SYSTEM-SPECIFIC SETTINGS: +Number of active electrons ... 6 +Number of active orbitals ... 5 +Total number of electrons ... 10 +Total number of orbitals ... 41 + +Determined orbital ranges: + Internal 0 - 1 ( 2 orbitals) + Active 2 - 6 ( 5 orbitals) + External 7 - 40 ( 34 orbitals) +Number of rotation parameters ... 248 + +CI-STEP: +CI strategy ... General CI +Number of multiplicity blocks ... 2 +BLOCK 0 WEIGHT= 0.5000 + Multiplicity ... 3 + #(Configurations) ... 35 + #(CSFs) ... 45 + #(Roots) ... 1 + ROOT=0 WEIGHT= 0.500000 + +BLOCK 1 WEIGHT= 0.5000 + Multiplicity ... 1 + #(Configurations) ... 45 + #(CSFs) ... 50 + #(Roots) ... 2 + ROOT=0 WEIGHT= 0.250000 + ROOT=1 WEIGHT= 0.250000 + + PrintLevel ... 1 + N(GuessMat) ... 2048 + MaxDim(CI) ... 10 + MaxIter(CI) ... 64 + Energy Tolerance CI ... 2.50e-09 + Residual Tolerance CI ... 2.50e-09 + Shift(CI) ... 1.00e-04 + +INTEGRAL-TRANSFORMATION-STEP: + Algorithm ... EXACT + +ORBITAL-IMPROVEMENT-STEP: + Algorithm ... SuperCI(PT) + Default Parametrization ... CAYLEY + Act-Act rotations ... depends on algorithm used + + Note: SuperCI(PT) will ignore FreezeIE, FreezeAct and FreezeGrad. In general Default settings are encouraged. + In conjunction with ShiftUp, ShiftDn or GradScaling the performance of SuperCI(PT) is less optimal. + + MaxRot ... 2.00e-01 + Max. no of vectors (DIIS) ... 15 + DThresh (cut-off) metric ... 1.00e-06 + Switch step at gradient ... 3.00e-02 + Switch step at iteration ... 50 + Switch step to ... SuperCI(PT) + +SCF-SETTINGS: + Incremental ... on + RIJCOSX approximation ... off + RI-JK approximation ... off + AO integral handling ... DIRECT + Integral Neglect Thresh ... 2.50e-11 + Primitive cutoff TCut ... 2.50e-12 + Energy convergence tolerance ... 2.50e-08 + Orbital gradient convergence ... 2.50e-04 + Max. number of iterations ... 75 + + +FINAL ORBITALS: + Active Orbitals ... natural + Internal Orbitals ... canonical + External Orbitals ... canonical + +------------------ +CAS-SCF ITERATIONS +------------------ + + +MACRO-ITERATION 1: + --- Inactive Energy E0 = -64.12731867 Eh +CI-ITERATION 0: + -75.909642177 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.943954276 0.000000000000 ( 0.00) + -75.904497053 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + + <<<<<<<<<<<<<<<<<>>>>>>>>>>>>>>>>> + +BLOCK 0 MULT= 3 NROOTS= 1 +ROOT 0: E= -75.9096421771 Eh + 0.96597 [ 34]: 22110 + 0.02030 [ 29]: 21120 + 0.01090 [ 3]: 02112 + +BLOCK 1 MULT= 1 NROOTS= 2 +ROOT 0: E= -75.9439542762 Eh + 0.49774 [ 38]: 21210 + 0.44177 [ 44]: 22200 + 0.04619 [ 31]: 20220 + 0.00567 [ 2]: 01212 + 0.00473 [ 7]: 02202 +ROOT 1: E= -75.9044970525 Eh 1.074 eV 8659.9 cm**-1 + 0.95587 [ 43]: 22110 + 0.03075 [ 36]: 21120 + 0.01082 [ 5]: 02112 + + <<<<<<<<<<<<<<<<<>>>>>>>>>>>>>>>>> + + E(CAS)= -75.916933921 Eh DE= 0.000000e+00 + --- Energy gap subspaces: Ext-Act = -0.606 Act-Int = 0.384 + N(occ)= 1.97527 1.83112 1.24979 0.91871 0.02511 + ||g|| = 2.863181e-01 Max(G)= 2.704184e-01 Rot=6,0 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.018765613 Max(X)(2,1) = -0.013320225 + --- SFit(Active Orbitals) + +MACRO-ITERATION 2: + --- Inactive Energy E0 = -64.14216119 Eh +CI-ITERATION 0: + -75.910736909 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.944907586 0.000000000000 ( 0.00) + -75.905558245 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.917984912 Eh DE= -1.050991e-03 + --- Energy gap subspaces: Ext-Act = -0.610 Act-Int = 0.395 + N(occ)= 1.97507 1.83105 1.24979 0.91878 0.02532 + ||g|| = 2.645754e-02 Max(G)= 1.334050e-02 Rot=6,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.007762219 Max(X)(2,1) = 0.005544925 + --- SFit(Active Orbitals) + +MACRO-ITERATION 3: + --- Inactive Energy E0 = -64.13380521 Eh +CI-ITERATION 0: + -75.910771911 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.944984074 0.000000000000 ( 0.00) + -75.905594964 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.918030715 Eh DE= -4.580293e-05 + --- Energy gap subspaces: Ext-Act = -0.610 Act-Int = 0.390 + N(occ)= 1.97512 1.83112 1.24979 0.91871 0.02527 + ||g|| = 1.401503e-02 Max(G)= 9.452762e-03 Rot=6,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.003506524 Max(X)(2,1) = 0.002643387 + --- SFit(Active Orbitals) + +MACRO-ITERATION 4: + --- Inactive Energy E0 = -64.12886982 Eh +CI-ITERATION 0: + -75.910789401 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.945010529 0.000000000000 ( 0.00) + -75.905609713 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.918049761 Eh DE= -1.904609e-05 + --- Energy gap subspaces: Ext-Act = -0.612 Act-Int = 0.387 + N(occ)= 1.97518 1.83115 1.24979 0.91869 0.02520 + ||g|| = 7.270608e-03 Max(G)= 4.840570e-03 Rot=6,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.003042502 Max(X)(2,1) = 0.002564127 + --- SFit(Active Orbitals) + +MACRO-ITERATION 5: + --- Inactive Energy E0 = -64.11978362 Eh +CI-ITERATION 0: + -75.910801605 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.945017659 0.000000000000 ( 0.00) + -75.905617197 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.918059517 Eh DE= -9.755416e-06 + --- Energy gap subspaces: Ext-Act = -0.615 Act-Int = 0.380 + N(occ)= 1.97531 1.83117 1.24979 0.91867 0.02507 + ||g|| = 2.367373e-03 Max(G)= 1.047475e-03 Rot=6,0 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.001660647 Max(X)(2,1) = 0.001476569 + --- SFit(Active Orbitals) + +MACRO-ITERATION 6: + --- Inactive Energy E0 = -64.11368294 Eh +CI-ITERATION 0: + -75.910803251 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.945017080 0.000000000000 ( 0.00) + -75.905619030 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.918060653 Eh DE= -1.136173e-06 + --- Energy gap subspaces: Ext-Act = -0.617 Act-Int = 0.376 + N(occ)= 1.97538 1.83117 1.24979 0.91866 0.02499 + ||g|| = 7.493930e-04 Max(G)= 4.200362e-04 Rot=6,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.000346087 Max(X)(2,1) = 0.000285965 + --- SFit(Active Orbitals) + +MACRO-ITERATION 7: + --- Inactive Energy E0 = -64.11261682 Eh +CI-ITERATION 0: + -75.910803641 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.945016266 0.000000000000 ( 0.00) + -75.905619342 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.918060723 Eh DE= -6.999791e-08 + --- Energy gap subspaces: Ext-Act = -0.617 Act-Int = 0.375 + N(occ)= 1.97539 1.83117 1.24979 0.91866 0.02499 + ||g|| = 2.091934e-04 Max(G)= 8.917015e-05 Rot=6,1 + ---- THE CAS-SCF GRADIENT HAS CONVERGED ---- + --- FINALIZING ORBITALS --- + ---- DOING ONE FINAL ITERATION FOR PRINTING ---- + --- Canonicalize Internal Space + --- Canonicalize External Space + +MACRO-ITERATION 8: + --- Inactive Energy E0 = -64.11261682 Eh + --- All densities will be recomputed +CI-ITERATION 0: + -75.910803641 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.945016266 0.000000000000 ( 0.00) + -75.905619342 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.918060723 Eh DE= 1.756035e-10 + --- Energy gap subspaces: Ext-Act = -0.617 Act-Int = 0.375 + N(occ)= 1.97540 1.83118 1.24979 0.91866 0.02497 + ||g|| = 2.091934e-04 Max(G)= -8.913689e-05 Rot=6,1 +-------------- +CASSCF RESULTS +-------------- + +Final CASSCF energy : -75.918060723 Eh -2065.8355 eV + + +--------------------------------------------- +CAS-SCF STATES FOR BLOCK 0 MULT= 3 NROOTS= 1 +--------------------------------------------- + +ROOT 0: E= -75.9108036412 Eh + 0.96639 [ 34]: 22110 + 0.01991 [ 29]: 21120 + 0.01082 [ 3]: 02112 + + +--------------------------------------------- +CAS-SCF STATES FOR BLOCK 1 MULT= 1 NROOTS= 2 +--------------------------------------------- + +ROOT 0: E= -75.9450162659 Eh + 0.49949 [ 38]: 21210 + 0.44053 [ 44]: 22200 + 0.04580 [ 31]: 20220 + 0.00563 [ 2]: 01212 + 0.00470 [ 7]: 02202 +ROOT 1: E= -75.9056193418 Eh 1.072 eV 8646.6 cm**-1 + 0.95628 [ 43]: 22110 + 0.03042 [ 36]: 21120 + 0.01075 [ 5]: 02112 + + +----------------------------- +SA-CASSCF TRANSITION ENERGIES +------------------------------ + +LOWEST ROOT (ROOT 0 ,MULT 1) = -75.945016266 Eh -2066.569 eV + +STATE ROOT MULT DE/a.u. DE/eV DE/cm**-1 + 1: 0 3 0.034213 0.931 7508.8 + 2: 1 1 0.039397 1.072 8646.6 + + +-------------- +DENSITY MATRIX +-------------- + + 0 1 2 3 4 + 0 1.975403 -0.000000 -0.000000 0.000000 0.000000 + 1 -0.000000 1.831178 0.000000 0.000000 0.000000 + 2 -0.000000 0.000000 1.249787 0.000000 -0.000000 + 3 0.000000 0.000000 0.000000 0.918660 0.000000 + 4 0.000000 0.000000 -0.000000 0.000000 0.024972 +Trace of the electron density: 6.000000 +Extracting Spin-Density from 2-RDM (MULT=3) ... done +Extracting Spin-Density from 2-RDM (MULT=1) ... done + +------------------- +SPIN-DENSITY MATRIX +------------------- + + 0 1 2 3 4 + 0 0.000373 0.000094 0.000000 -0.000980 -0.018384 + 1 0.000094 0.010489 -0.000000 -0.070332 0.001984 + 2 0.000000 -0.000000 0.499023 -0.000000 0.000000 + 3 -0.000980 -0.070332 -0.000000 0.489462 0.001293 + 4 -0.018384 0.001984 0.000000 0.001293 0.000654 +Trace of the spin density: 1.000000 + +----------------- +ENERGY COMPONENTS +----------------- + +One electron energy : -117.779922816 Eh -3204.9546 eV +Two electron energy : 35.120981402 Eh 955.6905 eV +Nuclear repulsion energy : 6.740880691 Eh 183.4287 eV + ---------------- + -75.918060723 + +Kinetic energy : 75.867316454 Eh 2064.4546 eV +Potential energy : -151.785377176 Eh -4130.2901 eV +Virial ratio : -2.000668855 + ---------------- + -75.918060723 + +Core energy : -64.112616818 Eh -1744.5930 eV + + +---------------------------- +LOEWDIN REDUCED ACTIVE MOs +---------------------------- + + 0 1 2 3 4 5 + -20.63824 -1.17681 -0.80160 -0.50484 -0.33105 -0.12671 + 2.00000 2.00000 1.97540 1.83118 1.24979 0.91866 + -------- -------- -------- -------- -------- -------- + 0 O s 99.5 74.7 2.6 0.0 0.0 2.3 + 0 O pz 0.0 0.0 0.0 0.0 93.6 0.0 + 0 O px 0.0 8.9 63.0 0.8 0.0 0.3 + 0 O py 0.0 0.3 0.7 83.5 0.0 13.0 + 1 H s 0.1 4.3 29.5 0.1 0.0 1.4 + 1 H pz 0.0 0.0 0.0 0.0 6.0 0.0 + 1 H px 0.4 9.2 2.6 0.1 0.0 0.2 + 1 H py 0.0 0.1 0.0 6.2 0.0 0.4 + 2 H s 0.0 0.7 0.0 8.4 0.0 78.0 + + 6 7 8 9 10 11 + 0.67415 0.05717 0.08689 0.18706 0.19158 0.23808 + 0.02497 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 O s 6.8 0.4 0.8 2.0 0.0 3.2 + 0 O pz 0.0 0.0 0.0 0.0 90.7 0.0 + 0 O px 40.7 0.4 2.0 54.5 0.0 28.4 + 0 O py 0.2 3.4 0.3 31.9 0.0 49.0 + 0 O dx2y2 5.6 0.0 0.1 0.3 0.0 3.5 + 1 H s 33.9 91.3 1.6 1.9 0.0 3.5 + 1 H px 10.3 1.4 0.0 0.5 0.0 0.8 + 2 H s 0.1 2.5 92.8 1.7 0.0 4.4 + 2 H pz 0.0 0.0 0.0 0.0 5.7 0.0 + + +------------------------------------------------------------- + Forming the transition density ... done in 0.0 sec +------------------------------------------------------------- +Memory for address arrays ... done +Make address arrays ... done +Memory for buffers ... done +Setting up spin-function prototypes ... (MAXOPEN=4) 2 4 6 done +Trivial cases - DOMO's ... done ( 0.0 MB) +Number of open shells ... 2 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Number of open shells ... 4 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Coupling container construction done +Memory for address arrays ... done +Make address arrays ... done +Memory for buffers ... done +Setting up spin-function prototypes ... (MAXOPEN=4) 0 2 4 6 done +Trivial cases - DOMO's ... done ( 0.0 MB) +Number of open shells ... 0 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Number of open shells ... 2 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Number of open shells ... 4 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Coupling container construction done + +-------------- +CASSCF TIMINGS +-------------- + +Total time ... 5.6 sec +Sum of individual times ... 4.4 sec ( 79.7%) + +Calculation of AO operators + F(Core) operator ... 0.1 sec ( 1.9%) + G(Act) operator ... 0.1 sec ( 1.5%) +Calculation of MO transformed quantities + J(MO) operators ... 2.0 sec ( 36.0%) + AO->MO one electron integrals ... 0.0 sec ( 0.0%) +Configuration interaction steps + CI-setup phase ... 0.2 sec ( 3.5%) + CI-solution phase ... 2.0 sec ( 35.3%) + Generation of densities ... 0.0 sec ( 0.2%) +Orbital improvement steps + Orbital gradient ... 0.0 sec ( 0.1%) + O(1) converger ... 0.0 sec ( 0.7%) +CPCM steps + Total CPCM time ... 0.0 sec ( 0.3%) +Properties ... 0.0 sec ( 0.1%) + SOC integral calculation ... 0.0 sec ( 0.0%) + SSC RMEs (incl. integrals) ... 0.0 sec ( 0.0%) + SOC RMEs ... 0.0 sec ( 0.0%) + +Maximum memory used throughout the entire CASSCF-calculation: 32.7 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +------------------------------------------------------------------------------ + ORCA PROPERTY INTEGRAL CALCULATIONS +------------------------------------------------------------------------------ + +GBWName ... ho-h_cas_aDZ_scanSA.gbw +Number of atoms ... 3 +Number of basis functions ... 47 +Max core memory ... 2000 MB + +Dipole integrals ... YES +Quadrupole integrals ... NO +Linear momentum integrals ... NO +Angular momentum integrals ... YES +Higher moments length integrals ... NO +Higher moments velocity integrals ... NO +Kinetic energy integrals ... NO +GIAO right hand sides ... NO +GIAO dipole derivative integrals ... NO +SOC integrals ... NO +EPR diamagnetic integrals (GIAO) ... NO +EPR gauge integrals ... NO +Field gradient integrals ... NO ( 0 nuclei) +Spin-dipole/Fermi contact integrals ... NO ( 0 nuclei) +Contact density integrals ... NO ( 0 nuclei) +Nucleus-orbit integrals ... NO ( 0 nuclei) +Geometric perturbations ... NO ( 3 nuclei) + +Choice of electric origin ... Center of mass +Position of electric origin ... ( -0.1912, -1.9767, -0.0080) +Choice of magnetic origin ... GIAO +Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) + +Calculating integrals ... Electric Dipole (Length) done ( 0.0 sec) +Calculating integrals ... Angular Momentum (ElOri) done ( 0.0 sec) + +Property integrals calculated in 0.0 sec + +Maximum memory used throughout the entire PROPINT-calculation: 3.7 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + ORCA-CASSCF +------------------------------------------------------------------------------- + +Setting up the integral package ... done + + +========================================== +CASSCF UV, CD spectra and dipole moments +========================================== + +---------------------------------------------------------------------------------------------------- + ABSORPTION SPECTRUM VIA TRANSITION ELECTRIC DIPOLE MOMENTS +---------------------------------------------------------------------------------------------------- + Transition Energy Energy Wavelength fosc(D2) D2 DX DY DZ + (eV) (cm-1) (nm) (au**2) (au) (au) (au) +---------------------------------------------------------------------------------------------------- + 0-1A -> 1-1A 1.072045 8646.6 1156.5 0.000005596 0.00021 0.00000 0.00000 0.01460 + +------------------------------------------------------------------------------------------ + CD SPECTRUM VIA TRANSITION ELECTRIC DIPOLE MOMENTS +------------------------------------------------------------------------------------------ + Transition Energy Energy Wavelength R MX MY MZ + (eV) (cm-1) (nm) (1e40*cgs) (au) (au) (au) +------------------------------------------------------------------------------------------ + 0-1A -> 1-1A 1.072045 8646.6 1156.5 0.00000 -0.45173 -0.04696 0.00000 +Calculating Transition_Moments ... + +-------------- +CASSCF TIMINGS +-------------- + +Total time ... 0.2 sec +Sum of individual times ... 0.1 sec ( 50.2%) + +Calculation of AO operators +Calculation of MO transformed quantities +Configuration interaction steps + CI-setup phase ... 0.1 sec ( 50.2%) +Orbital improvement steps + +Maximum memory used throughout the entire CASSCF-calculation: 32.7 MB + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -75.918060722515 +------------------------- -------------------- + + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) +Two-electron gradient (SHARK) ... done ( 0.0 sec) + +WARNING: THERE ARE 3 CONSTRAINED CARTESIAN COORDINATES + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 O : -0.001283896 0.006111106 0.000000000 + 2 H : 0.000905933 -0.001070017 0.000000000 + 3 H : 0.000377964 -0.005041089 0.000000000 + +Difference to translation invariance: + : 0.0000000000 0.0000000000 0.0000000000 + +Difference to rotation invariance: + : -0.0000000000 0.0000000000 -0.0000011138 + +Norm of the Cartesian gradient ... 0.0081556780 +RMS gradient ... 0.0027185593 +MAX gradient ... 0.0061111056 + +------- +TIMINGS +------- + +Total SCF gradient time .... 0.038 sec + +Densities .... 0.001 sec ( 2.9%) +One electron gradient .... 0.004 sec ( 11.1%) +Two electron gradient .... 0.019 sec ( 49.9%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 11.5 MB +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (2022 redundants) done +Validating the new internal coordinates .... (2022 redundants) done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 3 +Number of internal coordinates .... 6 +Current Energy .... -75.918060723 Eh +Current gradient norm .... 0.008155678 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.300 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.999831900 +Lowest eigenvalues of augmented Hessian: + -0.000019639 0.058177835 0.423050637 941.499016102 1000.000000000 +Length of the computed step .... 0.018338072 +The final length of the internal step .... 0.018338072 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0074864864 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0038831938 RMS(Int)= 0.0074871117 +Imposing constraints: + Iter 0: RMS(Cart)= 0.0000105336 RMS(Int)= 0.0000164216 +CONVERGED +done +Storing new coordinates .... done +The predicted energy change is .... -0.000009823 +Previously predicted energy change .... -0.000318080 +Actually observed energy change .... -0.000346708 +Ratio of predicted to observed change .... 1.090001102 +New trust radius .... 0.450000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0003467076 0.0000050000 NO + RMS gradient 0.0004423644 0.0001000000 NO + MAX gradient 0.0008522784 0.0003000000 NO + RMS step 0.0074864864 0.0020000000 NO + MAX step 0.0145511112 0.0040000000 NO + ........................................................ + Max(Bonds) 0.0077 Max(Angles) 0.48 + Max(Dihed) 0.00 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(H 1,O 0) 0.9804 0.000784 -0.0014 0.9790 + 2. B(H 2,O 0) 1.9333 -0.004204 -0.0000 1.9333 C + 3. B(H 2,H 1) 2.2707 -0.000676 -0.0077 2.2630 + 4. A(H 1,O 0,H 2) 96.93 0.001726 -0.48 96.45 + 5. A(O 0,H 1,H 2) 57.69 -0.001902 0.39 58.08 + 6. A(O 0,H 2,H 1) 25.38 0.000176 0.08 25.46 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 5.477 %) +Internal coordinates : 0.000 s ( 0.313 %) +B/P matrices and projection : 0.000 s ( 2.478 %) +Hessian update/contruction : 0.002 s (61.268 %) +Making the step : 0.000 s ( 0.965 %) +Converting the step to Cartesian: 0.000 s ( 0.704 %) +Storing new data : 0.000 s (11.841 %) +Checking convergence : 0.000 s ( 0.261 %) +Final printing : 0.001 s (16.641 %) +Total time : 0.004 s + +Time for energy+gradient : 14.228 s +Time for complete geometry iter : 15.543 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 3 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + O -0.136018 -1.158329 -0.004254 + H 0.840283 -1.085883 -0.004254 + H -0.494833 0.741416 -0.004254 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 O 8.0000 0 15.999 -0.257037 -2.188924 -0.008039 + 1 H 1.0000 0 1.008 1.587905 -2.052021 -0.008039 + 2 H 1.0000 0 1.008 -0.935099 1.401073 -0.008039 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + H 1 0 0 0.978985927939 0.00000000 0.00000000 + H 1 2 0 1.933333289684 96.45194817 0.00000000 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + H 1 0 0 1.850015292768 0.00000000 0.00000000 + H 1 2 0 3.653470443096 96.45194817 0.00000000 + + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021, v3 2022-2024 +------------------------------------------------------------------------------ + + +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 3 +Number of basis functions ... 47 +Number of shells ... 25 +Maximum angular momentum ... 2 +Integral batch strategy ... SHARK/LIBINT Hybrid +RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) +Printlevel ... 1 +Contraction scheme used ... PARTIAL GENERAL contraction +Prescreening option ... SCHWARTZ + Thresh ... 2.500e-11 + Tcut ... 2.500e-12 + Tpresel ... 2.500e-12 +Coulomb Range Separation ... NOT USED +Exchange Range Separation ... NOT USED +Multipole approximations ... NOT USED +Finite Nucleus Model ... NOT USED +CABS basis ... NOT available +Auxiliary Coulomb fitting basis ... NOT available +Auxiliary J/K fitting basis ... NOT available +Auxiliary Correlation fitting basis ... NOT available +Auxiliary 'external' fitting basis ... NOT available + +Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 25 +Save PGC pre-screening integrals ... done ( 0.0 sec) Dimension = 25 +Calculate PGC overlap integrals ... done ( 0.0 sec) Dimension = 19 +Calculating pre-screening integrals (ORCA) ... done ( 0.1 sec) Dimension = 19 +Check shell pair data ... done ( 0.0 sec) +Shell pair information +Shell pair cut-off parameter TPreSel ... 2.5e-12 +Total number of shell pairs ... 325 +Shell pairs after pre-screening ... 325 +Total number of primitive shell pairs ... 505 +Primitive shell pairs kept ... 488 + la=0 lb=0: 136 shell pairs + la=1 lb=0: 112 shell pairs + la=1 lb=1: 28 shell pairs + la=2 lb=0: 32 shell pairs + la=2 lb=1: 14 shell pairs + la=2 lb=2: 3 shell pairs + +Calculating one electron integrals ... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 6.747817354229 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 3.155e-03 +Time for diagonalization ... 0.000 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.001 sec +Total time needed ... 0.005 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit +Diffuse basis detected: some atoms will have their outermost + angular grid increased by 1. + +Total number of grid points ... 13590 +Total number of batches ... 214 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4530 + +--------------------- +SHARK GRID GENERATION +--------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit +Diffuse basis detected: some atoms will have their outermost + angular grid increased by 1. +Steep s-basis detected: some atoms will have their radial + grid points doubled. + +Total number of grid points ... 20142 +Total number of batches ... 316 +Average number of points per batch ... 63 +Average number of grid points per atom ... 6714 +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 0.3 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 11.4 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +Occupation numbers will be reassigned to an Aufbau configuration + **** ENERGY FILE WAS UPDATED (ho-h_cas_aDZ_scanSA.en.tmp) **** +Finished Guess after 0.3 sec +Maximum memory used throughout the entire GUESS-calculation: 3.6 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + ORCA-CASSCF +------------------------------------------------------------------------------- + +Setting up the integral package ... Building the CAS space ... done (35 configurations for Mult=3) +Building the CAS space ... done (45 configurations for Mult=1) + +SYSTEM-SPECIFIC SETTINGS: +Number of active electrons ... 6 +Number of active orbitals ... 5 +Total number of electrons ... 10 +Total number of orbitals ... 41 + +Determined orbital ranges: + Internal 0 - 1 ( 2 orbitals) + Active 2 - 6 ( 5 orbitals) + External 7 - 40 ( 34 orbitals) +Number of rotation parameters ... 248 + +CI-STEP: +CI strategy ... General CI +Number of multiplicity blocks ... 2 +BLOCK 0 WEIGHT= 0.5000 + Multiplicity ... 3 + #(Configurations) ... 35 + #(CSFs) ... 45 + #(Roots) ... 1 + ROOT=0 WEIGHT= 0.500000 + +BLOCK 1 WEIGHT= 0.5000 + Multiplicity ... 1 + #(Configurations) ... 45 + #(CSFs) ... 50 + #(Roots) ... 2 + ROOT=0 WEIGHT= 0.250000 + ROOT=1 WEIGHT= 0.250000 + + PrintLevel ... 1 + N(GuessMat) ... 2048 + MaxDim(CI) ... 10 + MaxIter(CI) ... 64 + Energy Tolerance CI ... 2.50e-09 + Residual Tolerance CI ... 2.50e-09 + Shift(CI) ... 1.00e-04 + +INTEGRAL-TRANSFORMATION-STEP: + Algorithm ... EXACT + +ORBITAL-IMPROVEMENT-STEP: + Algorithm ... SuperCI(PT) + Default Parametrization ... CAYLEY + Act-Act rotations ... depends on algorithm used + + Note: SuperCI(PT) will ignore FreezeIE, FreezeAct and FreezeGrad. In general Default settings are encouraged. + In conjunction with ShiftUp, ShiftDn or GradScaling the performance of SuperCI(PT) is less optimal. + + MaxRot ... 2.00e-01 + Max. no of vectors (DIIS) ... 15 + DThresh (cut-off) metric ... 1.00e-06 + Switch step at gradient ... 3.00e-02 + Switch step at iteration ... 50 + Switch step to ... SuperCI(PT) + +SCF-SETTINGS: + Incremental ... on + RIJCOSX approximation ... off + RI-JK approximation ... off + AO integral handling ... DIRECT + Integral Neglect Thresh ... 2.50e-11 + Primitive cutoff TCut ... 2.50e-12 + Energy convergence tolerance ... 2.50e-08 + Orbital gradient convergence ... 2.50e-04 + Max. number of iterations ... 75 + + +FINAL ORBITALS: + Active Orbitals ... natural + Internal Orbitals ... canonical + External Orbitals ... canonical + +------------------ +CAS-SCF ITERATIONS +------------------ + + +MACRO-ITERATION 1: + --- Inactive Energy E0 = -64.10792419 Eh +CI-ITERATION 0: + -75.910790261 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.945089215 0.000000000000 ( 0.00) + -75.905606037 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + + <<<<<<<<<<<<<<<<<>>>>>>>>>>>>>>>>> + +BLOCK 0 MULT= 3 NROOTS= 1 +ROOT 0: E= -75.9107902614 Eh + 0.96648 [ 34]: 22110 + 0.01990 [ 29]: 21120 + 0.01077 [ 3]: 02112 + +BLOCK 1 MULT= 1 NROOTS= 2 +ROOT 0: E= -75.9450892153 Eh + 0.49939 [ 38]: 21210 + 0.44072 [ 44]: 22200 + 0.04577 [ 31]: 20220 + 0.00560 [ 2]: 01212 + 0.00468 [ 7]: 02202 +ROOT 1: E= -75.9056060374 Eh 1.074 eV 8665.6 cm**-1 + 0.95636 [ 43]: 22110 + 0.03039 [ 36]: 21120 + 0.01069 [ 5]: 02112 + + <<<<<<<<<<<<<<<<<>>>>>>>>>>>>>>>>> + + E(CAS)= -75.918068944 Eh DE= 0.000000e+00 + --- Energy gap subspaces: Ext-Act = -0.619 Act-Int = 0.374 + N(occ)= 1.97553 1.83124 1.24979 0.91860 0.02485 + ||g|| = 2.203269e-02 Max(G)= -1.970337e-02 Rot=6,0 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.001585723 Max(X)(2,1) = -0.000814279 + --- SFit(Active Orbitals) + +MACRO-ITERATION 2: + --- Inactive Energy E0 = -64.10875757 Eh +CI-ITERATION 0: + -75.910800041 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.945094943 0.000000000000 ( 0.00) + -75.905614658 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.918077421 Eh DE= -8.476923e-06 + --- Energy gap subspaces: Ext-Act = -0.619 Act-Int = 0.375 + N(occ)= 1.97552 1.83126 1.24979 0.91858 0.02486 + ||g|| = 2.303310e-03 Max(G)= -8.638753e-04 Rot=6,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.000755409 Max(X)(2,1) = 0.000386283 + --- SFit(Active Orbitals) + +MACRO-ITERATION 3: + --- Inactive Energy E0 = -64.10807943 Eh +CI-ITERATION 0: + -75.910799033 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.945099956 0.000000000000 ( 0.00) + -75.905613415 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.918077859 Eh DE= -4.383066e-07 + --- Energy gap subspaces: Ext-Act = -0.619 Act-Int = 0.375 + N(occ)= 1.97552 1.83127 1.24979 0.91856 0.02486 + ||g|| = 1.068998e-03 Max(G)= -5.901807e-04 Rot=6,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.000422242 Max(X)(3,1) = -0.000199340 + --- SFit(Active Orbitals) + +MACRO-ITERATION 4: + --- Inactive Energy E0 = -64.10756378 Eh +CI-ITERATION 0: + -75.910798724 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.945102578 0.000000000000 ( 0.00) + -75.905612105 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.918078033 Eh DE= -1.738503e-07 + --- Energy gap subspaces: Ext-Act = -0.619 Act-Int = 0.374 + N(occ)= 1.97552 1.83129 1.24979 0.91855 0.02485 + ||g|| = 3.179254e-04 Max(G)= -1.822400e-04 Rot=6,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.000252550 Max(X)(2,1) = 0.000171762 + --- SFit(Active Orbitals) + +MACRO-ITERATION 5: + --- Inactive Energy E0 = -64.10703831 Eh +CI-ITERATION 0: + -75.910798926 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.945102868 0.000000000000 ( 0.00) + -75.905611545 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.918078067 Eh DE= -3.362307e-08 + --- Energy gap subspaces: Ext-Act = -0.619 Act-Int = 0.374 + N(occ)= 1.97553 1.83130 1.24979 0.91854 0.02485 + ||g|| = 1.237814e-04 Max(G)= -5.548838e-05 Rot=6,0 + ---- THE CAS-SCF GRADIENT HAS CONVERGED ---- + --- FINALIZING ORBITALS --- + ---- DOING ONE FINAL ITERATION FOR PRINTING ---- + --- Canonicalize Internal Space + --- Canonicalize External Space + +MACRO-ITERATION 6: + --- Inactive Energy E0 = -64.10703831 Eh + --- All densities will be recomputed +CI-ITERATION 0: + -75.910798926 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.945102868 0.000000000000 ( 0.00) + -75.905611545 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.918078067 Eh DE= 2.198419e-11 + --- Energy gap subspaces: Ext-Act = -0.619 Act-Int = 0.374 + N(occ)= 1.97553 1.83130 1.24979 0.91854 0.02484 + ||g|| = 1.237814e-04 Max(G)= 5.549135e-05 Rot=6,0 +-------------- +CASSCF RESULTS +-------------- + +Final CASSCF energy : -75.918078067 Eh -2065.8359 eV + + +--------------------------------------------- +CAS-SCF STATES FOR BLOCK 0 MULT= 3 NROOTS= 1 +--------------------------------------------- + +ROOT 0: E= -75.9107989264 Eh + 0.96646 [ 34]: 22110 + 0.01992 [ 29]: 21120 + 0.01076 [ 3]: 02112 + + +--------------------------------------------- +CAS-SCF STATES FOR BLOCK 1 MULT= 1 NROOTS= 2 +--------------------------------------------- + +ROOT 0: E= -75.9451028682 Eh + 0.49895 [ 38]: 21210 + 0.44109 [ 44]: 22200 + 0.04583 [ 31]: 20220 + 0.00560 [ 2]: 01212 + 0.00468 [ 7]: 02202 +ROOT 1: E= -75.9056115451 Eh 1.075 eV 8667.3 cm**-1 + 0.95632 [ 43]: 22110 + 0.03045 [ 36]: 21120 + 0.01069 [ 5]: 02112 + + +----------------------------- +SA-CASSCF TRANSITION ENERGIES +------------------------------ + +LOWEST ROOT (ROOT 0 ,MULT 1) = -75.945102868 Eh -2066.571 eV + +STATE ROOT MULT DE/a.u. DE/eV DE/cm**-1 + 1: 0 3 0.034304 0.933 7528.8 + 2: 1 1 0.039491 1.075 8667.3 + + +-------------- +DENSITY MATRIX +-------------- + + 0 1 2 3 4 + 0 1.975532 -0.000000 0.000000 -0.000000 0.000000 + 1 -0.000000 1.831298 -0.000000 -0.000000 0.000000 + 2 0.000000 -0.000000 1.249787 0.000000 0.000000 + 3 -0.000000 -0.000000 0.000000 0.918541 0.000000 + 4 0.000000 0.000000 0.000000 0.000000 0.024842 +Trace of the electron density: 6.000000 +Extracting Spin-Density from 2-RDM (MULT=3) ... done +Extracting Spin-Density from 2-RDM (MULT=1) ... done + +------------------- +SPIN-DENSITY MATRIX +------------------- + + 0 1 2 3 4 + 0 0.000370 0.000093 0.000000 0.000976 -0.018333 + 1 0.000093 0.010493 0.000000 0.070338 0.002004 + 2 0.000000 0.000000 0.499029 -0.000000 -0.000000 + 3 0.000976 0.070338 -0.000000 0.489457 -0.001313 + 4 -0.018333 0.002004 -0.000000 -0.001313 0.000651 +Trace of the spin density: 1.000000 + +----------------- +ENERGY COMPONENTS +----------------- + +One electron energy : -117.792139614 Eh -3205.2871 eV +Two electron energy : 35.126244193 Eh 955.8337 eV +Nuclear repulsion energy : 6.747817354 Eh 183.6174 eV + ---------------- + -75.918078067 + +Kinetic energy : 75.869556136 Eh 2064.5156 eV +Potential energy : -151.787634203 Eh -4130.3515 eV +Virial ratio : -2.000639544 + ---------------- + -75.918078067 + +Core energy : -64.107038306 Eh -1744.4412 eV + + +---------------------------- +LOEWDIN REDUCED ACTIVE MOs +---------------------------- + + 0 1 2 3 4 5 + -20.63815 -1.17657 -0.80270 -0.50494 -0.33111 -0.12685 + 2.00000 2.00000 1.97553 1.83130 1.24979 0.91854 + -------- -------- -------- -------- -------- -------- + 0 O s 99.5 74.6 2.6 0.0 0.0 2.3 + 0 O pz 0.0 0.0 0.0 0.0 93.6 0.0 + 0 O px 0.0 8.9 62.9 0.8 0.0 0.3 + 0 O py 0.0 0.3 0.8 83.3 0.0 13.0 + 1 H s 0.1 4.3 29.5 0.1 0.0 1.4 + 1 H pz 0.0 0.0 0.0 0.0 6.0 0.0 + 1 H px 0.4 9.2 2.6 0.1 0.0 0.2 + 1 H py 0.0 0.1 0.0 6.2 0.0 0.4 + 2 H s 0.0 0.7 0.0 8.4 0.0 77.9 + + 6 7 8 9 10 11 + 0.67646 0.05719 0.08684 0.18710 0.19156 0.23810 + 0.02484 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 O s 6.8 0.4 0.8 2.0 0.0 3.2 + 0 O pz 0.0 0.0 0.0 0.0 90.8 0.0 + 0 O px 40.6 0.4 2.1 54.5 0.0 28.5 + 0 O py 0.2 3.4 0.3 31.8 0.0 49.1 + 0 O dx2y2 5.6 0.0 0.1 0.3 0.0 3.5 + 1 H s 33.9 91.2 1.6 1.9 0.0 3.5 + 1 H px 10.3 1.4 0.0 0.5 0.0 0.8 + 2 H s 0.1 2.6 92.8 1.7 0.0 4.4 + 2 H pz 0.0 0.0 0.0 0.0 5.7 0.0 + + +------------------------------------------------------------- + Forming the transition density ... done in 0.0 sec +------------------------------------------------------------- +Memory for address arrays ... done +Make address arrays ... done +Memory for buffers ... done +Setting up spin-function prototypes ... (MAXOPEN=4) 2 4 6 done +Trivial cases - DOMO's ... done ( 0.0 MB) +Number of open shells ... 2 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Number of open shells ... 4 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Coupling container construction done +Memory for address arrays ... done +Make address arrays ... done +Memory for buffers ... done +Setting up spin-function prototypes ... (MAXOPEN=4) 0 2 4 6 done +Trivial cases - DOMO's ... done ( 0.0 MB) +Number of open shells ... 0 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Number of open shells ... 2 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Number of open shells ... 4 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Coupling container construction done + +-------------- +CASSCF TIMINGS +-------------- + +Total time ... 4.3 sec +Sum of individual times ... 3.9 sec ( 91.4%) + +Calculation of AO operators + F(Core) operator ... 0.1 sec ( 1.3%) + G(Act) operator ... 0.1 sec ( 1.4%) +Calculation of MO transformed quantities + J(MO) operators ... 1.5 sec ( 35.4%) + AO->MO one electron integrals ... 0.0 sec ( 0.0%) +Configuration interaction steps + CI-setup phase ... 0.2 sec ( 4.3%) + CI-solution phase ... 2.1 sec ( 48.0%) + Generation of densities ... 0.0 sec ( 0.2%) +Orbital improvement steps + Orbital gradient ... 0.0 sec ( 0.1%) + O(1) converger ... 0.0 sec ( 0.4%) +CPCM steps + Total CPCM time ... 0.0 sec ( 0.1%) +Properties ... 0.0 sec ( 0.1%) + SOC integral calculation ... 0.0 sec ( 0.0%) + SSC RMEs (incl. integrals) ... 0.0 sec ( 0.0%) + SOC RMEs ... 0.0 sec ( 0.0%) + +Maximum memory used throughout the entire CASSCF-calculation: 32.9 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +------------------------------------------------------------------------------ + ORCA PROPERTY INTEGRAL CALCULATIONS +------------------------------------------------------------------------------ + +GBWName ... ho-h_cas_aDZ_scanSA.gbw +Number of atoms ... 3 +Number of basis functions ... 47 +Max core memory ... 2000 MB + +Dipole integrals ... YES +Quadrupole integrals ... NO +Linear momentum integrals ... NO +Angular momentum integrals ... YES +Higher moments length integrals ... NO +Higher moments velocity integrals ... NO +Kinetic energy integrals ... NO +GIAO right hand sides ... NO +GIAO dipole derivative integrals ... NO +SOC integrals ... NO +EPR diamagnetic integrals (GIAO) ... NO +EPR gauge integrals ... NO +Field gradient integrals ... NO ( 0 nuclei) +Spin-dipole/Fermi contact integrals ... NO ( 0 nuclei) +Contact density integrals ... NO ( 0 nuclei) +Nucleus-orbit integrals ... NO ( 0 nuclei) +Geometric perturbations ... NO ( 3 nuclei) + +Choice of electric origin ... Center of mass +Position of electric origin ... ( -0.1917, -1.9804, -0.0080) +Choice of magnetic origin ... GIAO +Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) + +Calculating integrals ... Electric Dipole (Length) done ( 0.0 sec) +Calculating integrals ... Angular Momentum (ElOri) done ( 0.0 sec) + +Property integrals calculated in 0.0 sec + +Maximum memory used throughout the entire PROPINT-calculation: 3.7 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + ORCA-CASSCF +------------------------------------------------------------------------------- + +Setting up the integral package ... done + + +========================================== +CASSCF UV, CD spectra and dipole moments +========================================== + +---------------------------------------------------------------------------------------------------- + ABSORPTION SPECTRUM VIA TRANSITION ELECTRIC DIPOLE MOMENTS +---------------------------------------------------------------------------------------------------- + Transition Energy Energy Wavelength fosc(D2) D2 DX DY DZ + (eV) (cm-1) (nm) (au**2) (au) (au) (au) +---------------------------------------------------------------------------------------------------- + 0-1A -> 1-1A 1.074614 8667.3 1153.8 0.000005871 0.00022 -0.00000 -0.00000 -0.01493 + +------------------------------------------------------------------------------------------ + CD SPECTRUM VIA TRANSITION ELECTRIC DIPOLE MOMENTS +------------------------------------------------------------------------------------------ + Transition Energy Energy Wavelength R MX MY MZ + (eV) (cm-1) (nm) (1e40*cgs) (au) (au) (au) +------------------------------------------------------------------------------------------ + 0-1A -> 1-1A 1.074614 8667.3 1153.8 0.00000 0.45141 0.04955 -0.00000 +Calculating Transition_Moments ... + +-------------- +CASSCF TIMINGS +-------------- + +Total time ... 0.2 sec +Sum of individual times ... 0.1 sec ( 55.1%) + +Calculation of AO operators +Calculation of MO transformed quantities +Configuration interaction steps + CI-setup phase ... 0.1 sec ( 55.1%) +Orbital improvement steps + +Maximum memory used throughout the entire CASSCF-calculation: 32.9 MB + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -75.918078066554 +------------------------- -------------------- + + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) +Two-electron gradient (SHARK) ... done ( 0.0 sec) + +WARNING: THERE ARE 3 CONSTRAINED CARTESIAN COORDINATES + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 O : -0.000075881 0.006089713 0.000000000 + 2 H : -0.000337443 -0.001062380 0.000000000 + 3 H : 0.000413324 -0.005027333 -0.000000000 + +Difference to translation invariance: + : 0.0000000000 0.0000000000 0.0000000000 + +Difference to rotation invariance: + : -0.0000000000 0.0000000000 0.0000111780 + +Norm of the Cartesian gradient ... 0.0079861003 +RMS gradient ... 0.0026620334 +MAX gradient ... 0.0060897130 + +------- +TIMINGS +------- + +Total SCF gradient time .... 0.025 sec + +Densities .... 0.000 sec ( 1.8%) +One electron gradient .... 0.004 sec ( 17.1%) +Two electron gradient .... 0.019 sec ( 74.8%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 11.5 MB +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (2022 redundants) done +Validating the new internal coordinates .... (2022 redundants) done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 3 +Number of internal coordinates .... 6 +Current Energy .... -75.918078067 Eh +Current gradient norm .... 0.007986100 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.450 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.994983447 +Lowest eigenvalues of augmented Hessian: + -0.000090716 0.008867257 0.679922542 447.260291090 998.460405492 +Length of the computed step .... 0.100544082 +The final length of the internal step .... 0.100544082 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0410469494 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0215847174 RMS(Int)= 0.0410524501 +Imposing constraints: + Iter 0: RMS(Cart)= 0.0000190130 RMS(Int)= 0.0000296548 + Iter 5: RMS(Cart)= 0.0000000272 RMS(Int)= 0.0000000424 +CONVERGED +done +Storing new coordinates .... done +The predicted energy change is .... -0.000045817 +Previously predicted energy change .... -0.000009823 +Actually observed energy change .... -0.000017344 +Ratio of predicted to observed change .... 1.765707489 +New trust radius .... 0.300000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0000173440 0.0000050000 NO + RMS gradient 0.0005047669 0.0001000000 NO + MAX gradient 0.0007455274 0.0003000000 NO + RMS step 0.0410469494 0.0020000000 NO + MAX step 0.0785579997 0.0040000000 NO + ........................................................ + Max(Bonds) 0.0416 Max(Angles) 2.78 + Max(Dihed) 0.00 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(H 1,O 0) 0.9790 -0.000297 -0.0026 0.9764 + 2. B(H 2,O 0) 1.9333 -0.004057 -0.0000 1.9333 C + 3. B(H 2,H 1) 2.2631 -0.000871 -0.0416 2.2215 + 4. A(H 1,O 0,H 2) 96.45 0.001878 -2.78 93.68 + 5. A(O 0,H 1,H 2) 58.09 -0.001798 2.19 60.28 + 6. A(O 0,H 2,H 1) 25.46 -0.000081 0.58 26.04 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 7.517 %) +Internal coordinates : 0.000 s ( 0.463 %) +B/P matrices and projection : 0.000 s ( 3.420 %) +Hessian update/contruction : 0.001 s (47.631 %) +Making the step : 0.000 s ( 1.603 %) +Converting the step to Cartesian: 0.000 s ( 1.140 %) +Storing new data : 0.000 s (16.423 %) +Checking convergence : 0.000 s ( 0.321 %) +Final printing : 0.001 s (21.411 %) +Total time : 0.003 s + +Time for energy+gradient : 12.912 s +Time for complete geometry iter : 14.230 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 4 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + O -0.140241 -1.171831 -0.004254 + H 0.830097 -1.062304 -0.004254 + H -0.480424 0.731339 -0.004254 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 O 8.0000 0 15.999 -0.265018 -2.214439 -0.008039 + 1 H 1.0000 0 1.008 1.568656 -2.007463 -0.008039 + 2 H 1.0000 0 1.008 -0.907869 1.382030 -0.008039 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + H 1 0 0 0.976500248189 0.00000000 0.00000000 + H 1 2 0 1.933333358107 93.69432162 0.00000000 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + H 1 0 0 1.845318038784 0.00000000 0.00000000 + H 1 2 0 3.653470572397 93.69432162 0.00000000 + + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021, v3 2022-2024 +------------------------------------------------------------------------------ + + +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 3 +Number of basis functions ... 47 +Number of shells ... 25 +Maximum angular momentum ... 2 +Integral batch strategy ... SHARK/LIBINT Hybrid +RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) +Printlevel ... 1 +Contraction scheme used ... PARTIAL GENERAL contraction +Prescreening option ... SCHWARTZ + Thresh ... 2.500e-11 + Tcut ... 2.500e-12 + Tpresel ... 2.500e-12 +Coulomb Range Separation ... NOT USED +Exchange Range Separation ... NOT USED +Multipole approximations ... NOT USED +Finite Nucleus Model ... NOT USED +CABS basis ... NOT available +Auxiliary Coulomb fitting basis ... NOT available +Auxiliary J/K fitting basis ... NOT available +Auxiliary Correlation fitting basis ... NOT available +Auxiliary 'external' fitting basis ... NOT available + +Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 25 +Save PGC pre-screening integrals ... done ( 0.0 sec) Dimension = 25 +Calculate PGC overlap integrals ... done ( 0.0 sec) Dimension = 19 +Calculating pre-screening integrals (ORCA) ... done ( 0.1 sec) Dimension = 19 +Check shell pair data ... done ( 0.0 sec) +Shell pair information +Shell pair cut-off parameter TPreSel ... 2.5e-12 +Total number of shell pairs ... 325 +Shell pairs after pre-screening ... 325 +Total number of primitive shell pairs ... 505 +Primitive shell pairs kept ... 488 + la=0 lb=0: 136 shell pairs + la=1 lb=0: 112 shell pairs + la=1 lb=1: 28 shell pairs + la=2 lb=0: 32 shell pairs + la=2 lb=1: 14 shell pairs + la=2 lb=2: 3 shell pairs + +Calculating one electron integrals ... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 6.763212687734 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 3.142e-03 +Time for diagonalization ... 0.001 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.001 sec +Total time needed ... 0.005 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit +Diffuse basis detected: some atoms will have their outermost + angular grid increased by 1. + +Total number of grid points ... 13591 +Total number of batches ... 213 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4530 + +--------------------- +SHARK GRID GENERATION +--------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit +Diffuse basis detected: some atoms will have their outermost + angular grid increased by 1. +Steep s-basis detected: some atoms will have their radial + grid points doubled. + +Total number of grid points ... 20150 +Total number of batches ... 317 +Average number of points per batch ... 63 +Average number of grid points per atom ... 6717 +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 0.3 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 11.4 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +Occupation numbers will be reassigned to an Aufbau configuration + **** ENERGY FILE WAS UPDATED (ho-h_cas_aDZ_scanSA.en.tmp) **** +Finished Guess after 0.3 sec +Maximum memory used throughout the entire GUESS-calculation: 3.6 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + ORCA-CASSCF +------------------------------------------------------------------------------- + +Setting up the integral package ... Building the CAS space ... done (35 configurations for Mult=3) +Building the CAS space ... done (45 configurations for Mult=1) + +SYSTEM-SPECIFIC SETTINGS: +Number of active electrons ... 6 +Number of active orbitals ... 5 +Total number of electrons ... 10 +Total number of orbitals ... 41 + +Determined orbital ranges: + Internal 0 - 1 ( 2 orbitals) + Active 2 - 6 ( 5 orbitals) + External 7 - 40 ( 34 orbitals) +Number of rotation parameters ... 248 + +CI-STEP: +CI strategy ... General CI +Number of multiplicity blocks ... 2 +BLOCK 0 WEIGHT= 0.5000 + Multiplicity ... 3 + #(Configurations) ... 35 + #(CSFs) ... 45 + #(Roots) ... 1 + ROOT=0 WEIGHT= 0.500000 + +BLOCK 1 WEIGHT= 0.5000 + Multiplicity ... 1 + #(Configurations) ... 45 + #(CSFs) ... 50 + #(Roots) ... 2 + ROOT=0 WEIGHT= 0.250000 + ROOT=1 WEIGHT= 0.250000 + + PrintLevel ... 1 + N(GuessMat) ... 2048 + MaxDim(CI) ... 10 + MaxIter(CI) ... 64 + Energy Tolerance CI ... 2.50e-09 + Residual Tolerance CI ... 2.50e-09 + Shift(CI) ... 1.00e-04 + +INTEGRAL-TRANSFORMATION-STEP: + Algorithm ... EXACT + +ORBITAL-IMPROVEMENT-STEP: + Algorithm ... SuperCI(PT) + Default Parametrization ... CAYLEY + Act-Act rotations ... depends on algorithm used + + Note: SuperCI(PT) will ignore FreezeIE, FreezeAct and FreezeGrad. In general Default settings are encouraged. + In conjunction with ShiftUp, ShiftDn or GradScaling the performance of SuperCI(PT) is less optimal. + + MaxRot ... 2.00e-01 + Max. no of vectors (DIIS) ... 15 + DThresh (cut-off) metric ... 1.00e-06 + Switch step at gradient ... 3.00e-02 + Switch step at iteration ... 50 + Switch step to ... SuperCI(PT) + +SCF-SETTINGS: + Incremental ... on + RIJCOSX approximation ... off + RI-JK approximation ... off + AO integral handling ... DIRECT + Integral Neglect Thresh ... 2.50e-11 + Primitive cutoff TCut ... 2.50e-12 + Energy convergence tolerance ... 2.50e-08 + Orbital gradient convergence ... 2.50e-04 + Max. number of iterations ... 75 + + +FINAL ORBITALS: + Active Orbitals ... natural + Internal Orbitals ... canonical + External Orbitals ... canonical + +------------------ +CAS-SCF ITERATIONS +------------------ + + +MACRO-ITERATION 1: + --- Inactive Energy E0 = -64.09462699 Eh +CI-ITERATION 0: + -75.910628640 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.945319768 0.000000000000 ( 0.00) + -75.905422571 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + + <<<<<<<<<<<<<<<<<>>>>>>>>>>>>>>>>> + +BLOCK 0 MULT= 3 NROOTS= 1 +ROOT 0: E= -75.9106286402 Eh + 0.96664 [ 34]: 22110 + 0.01968 [ 29]: 21120 + 0.01067 [ 3]: 02112 + +BLOCK 1 MULT= 1 NROOTS= 2 +ROOT 0: E= -75.9453197678 Eh + 0.49876 [ 38]: 21210 + 0.44146 [ 44]: 22200 + 0.04555 [ 31]: 20220 + 0.00553 [ 2]: 01212 + 0.00464 [ 7]: 02202 +ROOT 1: E= -75.9054225708 Eh 1.086 eV 8756.4 cm**-1 + 0.95651 [ 43]: 22110 + 0.03018 [ 36]: 21120 + 0.01060 [ 5]: 02112 + + <<<<<<<<<<<<<<<<<>>>>>>>>>>>>>>>>> + + E(CAS)= -75.917999905 Eh DE= 0.000000e+00 + --- Energy gap subspaces: Ext-Act = -0.621 Act-Int = 0.372 + N(occ)= 1.97571 1.83151 1.24979 0.91822 0.02477 + ||g|| = 5.624483e-02 Max(G)= 3.367061e-02 Rot=6,0 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.006390971 Max(X)(3,1) = 0.002926289 + --- SFit(Active Orbitals) + +MACRO-ITERATION 2: + --- Inactive Energy E0 = -64.09624000 Eh +CI-ITERATION 0: + -75.910754276 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.945452808 0.000000000000 ( 0.00) + -75.905552344 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.918128426 Eh DE= -1.285211e-04 + --- Energy gap subspaces: Ext-Act = -0.622 Act-Int = 0.373 + N(occ)= 1.97568 1.83164 1.24979 0.91811 0.02478 + ||g|| = 8.798871e-03 Max(G)= -3.979131e-03 Rot=27,2 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.003256976 Max(X)(3,1) = 0.001649655 + --- SFit(Active Orbitals) + +MACRO-ITERATION 3: + --- Inactive Energy E0 = -64.09499430 Eh +CI-ITERATION 0: + -75.910756692 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.945484539 0.000000000000 ( 0.00) + -75.905552582 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.918137626 Eh DE= -9.200466e-06 + --- Energy gap subspaces: Ext-Act = -0.622 Act-Int = 0.373 + N(occ)= 1.97568 1.83174 1.24979 0.91802 0.02476 + ||g|| = 2.558509e-03 Max(G)= -1.043977e-03 Rot=27,2 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.001703176 Max(X)(3,1) = 0.000981862 + --- SFit(Active Orbitals) + +MACRO-ITERATION 4: + --- Inactive Energy E0 = -64.09434660 Eh +CI-ITERATION 0: + -75.910756697 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.945497681 0.000000000000 ( 0.00) + -75.905546686 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.918139440 Eh DE= -1.814075e-06 + --- Energy gap subspaces: Ext-Act = -0.623 Act-Int = 0.372 + N(occ)= 1.97568 1.83183 1.24979 0.91795 0.02475 + ||g|| = 7.133263e-04 Max(G)= 2.345106e-04 Rot=27,2 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.000581366 Max(X)(3,1) = 0.000381943 + --- SFit(Active Orbitals) + +MACRO-ITERATION 5: + --- Inactive Energy E0 = -64.09381783 Eh +CI-ITERATION 0: + -75.910757398 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.945497881 0.000000000000 ( 0.00) + -75.905545721 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.918139599 Eh DE= -1.590180e-07 + --- Energy gap subspaces: Ext-Act = -0.623 Act-Int = 0.372 + N(occ)= 1.97568 1.83185 1.24979 0.91793 0.02475 + ||g|| = 3.035756e-04 Max(G)= 1.042003e-04 Rot=27,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.000277080 Max(X)(3,1) = 0.000195506 + --- SFit(Active Orbitals) + +MACRO-ITERATION 6: + --- Inactive Energy E0 = -64.09347225 Eh +CI-ITERATION 0: + -75.910757979 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.945496697 0.000000000000 ( 0.00) + -75.905545929 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.918139646 Eh DE= -4.643660e-08 + --- Energy gap subspaces: Ext-Act = -0.623 Act-Int = 0.372 + N(occ)= 1.97568 1.83187 1.24979 0.91792 0.02475 + ||g|| = 9.037175e-05 Max(G)= -2.884146e-05 Rot=11,2 + ---- THE CAS-SCF GRADIENT HAS CONVERGED ---- + --- FINALIZING ORBITALS --- + ---- DOING ONE FINAL ITERATION FOR PRINTING ---- + --- Canonicalize Internal Space + --- Canonicalize External Space + +MACRO-ITERATION 7: + --- Inactive Energy E0 = -64.09347225 Eh + --- All densities will be recomputed +CI-ITERATION 0: + -75.910757979 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.945496697 0.000000000000 ( 0.00) + -75.905545929 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.918139646 Eh DE= 7.048584e-12 + --- Energy gap subspaces: Ext-Act = -0.623 Act-Int = 0.372 + N(occ)= 1.97575 1.83193 1.24979 0.91791 0.02463 + ||g|| = 9.037176e-05 Max(G)= 2.759324e-05 Rot=11,2 +-------------- +CASSCF RESULTS +-------------- + +Final CASSCF energy : -75.918139646 Eh -2065.8376 eV + + +--------------------------------------------- +CAS-SCF STATES FOR BLOCK 0 MULT= 3 NROOTS= 1 +--------------------------------------------- + +ROOT 0: E= -75.9107579786 Eh + 0.96655 [ 34]: 22110 + 0.01992 [ 29]: 21120 + 0.01065 [ 3]: 02112 + + +--------------------------------------------- +CAS-SCF STATES FOR BLOCK 1 MULT= 1 NROOTS= 2 +--------------------------------------------- + +ROOT 0: E= -75.9454966972 Eh + 0.49590 [ 38]: 21210 + 0.44407 [ 44]: 22200 + 0.04601 [ 31]: 20220 + 0.00550 [ 2]: 01212 + 0.00466 [ 7]: 02202 +ROOT 1: E= -75.9055459289 Eh 1.087 eV 8768.2 cm**-1 + 0.95629 [ 43]: 22110 + 0.03059 [ 36]: 21120 + 0.01058 [ 5]: 02112 + + +----------------------------- +SA-CASSCF TRANSITION ENERGIES +------------------------------ + +LOWEST ROOT (ROOT 0 ,MULT 1) = -75.945496697 Eh -2066.582 eV + +STATE ROOT MULT DE/a.u. DE/eV DE/cm**-1 + 1: 0 3 0.034739 0.945 7624.3 + 2: 1 1 0.039951 1.087 8768.2 + + +-------------- +DENSITY MATRIX +-------------- + + 0 1 2 3 4 + 0 1.975746 -0.000000 0.000000 0.000000 0.000000 + 1 -0.000000 1.831930 -0.000000 -0.000000 0.000000 + 2 0.000000 -0.000000 1.249785 0.000000 -0.000000 + 3 0.000000 -0.000000 0.000000 0.917911 0.000000 + 4 0.000000 0.000000 -0.000000 0.000000 0.024628 +Trace of the electron density: 6.000000 +Extracting Spin-Density from 2-RDM (MULT=3) ... done +Extracting Spin-Density from 2-RDM (MULT=1) ... done + +------------------- +SPIN-DENSITY MATRIX +------------------- + + 0 1 2 3 4 + 0 0.000363 0.000087 -0.000000 0.000970 -0.018282 + 1 0.000087 0.010511 0.000000 0.070337 0.002194 + 2 -0.000000 0.000000 0.499041 -0.000000 0.000000 + 3 0.000970 0.070337 -0.000000 0.489435 -0.001444 + 4 -0.018282 0.002194 0.000000 -0.001444 0.000650 +Trace of the spin density: 1.000000 + +----------------- +ENERGY COMPONENTS +----------------- + +One electron energy : -117.818851120 Eh -3206.0139 eV +Two electron energy : 35.137498786 Eh 956.1400 eV +Nuclear repulsion energy : 6.763212688 Eh 184.0364 eV + ---------------- + -75.918139646 + +Kinetic energy : 75.873459985 Eh 2064.6218 eV +Potential energy : -151.791599630 Eh -4130.4594 eV +Virial ratio : -2.000588871 + ---------------- + -75.918139646 + +Core energy : -64.093472255 Eh -1744.0720 eV + + +---------------------------- +LOEWDIN REDUCED ACTIVE MOs +---------------------------- + + 0 1 2 3 4 5 + -20.63807 -1.17628 -0.80455 -0.50532 -0.33124 -0.12767 + 2.00000 2.00000 1.97575 1.83193 1.24979 0.91791 + -------- -------- -------- -------- -------- -------- + 0 O s 99.5 74.6 2.6 0.0 0.0 2.2 + 0 O pz 0.0 0.0 0.0 0.0 93.6 0.0 + 0 O px 0.0 8.8 62.4 1.5 0.0 0.4 + 0 O py 0.0 0.4 1.3 82.5 0.0 13.1 + 1 H s 0.1 4.3 29.4 0.0 0.0 1.5 + 1 H pz 0.0 0.0 0.0 0.0 6.0 0.0 + 1 H px 0.4 9.2 2.5 0.1 0.0 0.3 + 1 H py 0.0 0.2 0.0 6.3 0.0 0.4 + 2 H s 0.0 0.6 0.0 8.4 0.0 77.7 + + 6 7 8 9 10 11 + 0.68074 0.05735 0.08655 0.18737 0.19155 0.23829 + 0.02463 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 O s 6.8 0.4 0.8 2.2 0.0 3.1 + 0 O pz 0.0 0.0 0.0 0.0 90.8 0.0 + 0 O px 40.4 0.4 2.2 54.8 0.0 28.7 + 0 O py 0.4 3.5 0.4 31.7 0.0 49.4 + 0 O dx2y2 5.4 0.0 0.1 0.3 0.0 3.4 + 1 H s 33.8 91.0 1.7 2.0 0.0 3.6 + 1 H px 10.3 1.5 0.0 0.5 0.0 0.7 + 2 H s 0.1 2.7 92.5 1.7 0.0 4.5 + 2 H pz 0.0 0.0 0.0 0.0 5.7 0.0 + + +------------------------------------------------------------- + Forming the transition density ... done in 0.0 sec +------------------------------------------------------------- +Memory for address arrays ... done +Make address arrays ... done +Memory for buffers ... done +Setting up spin-function prototypes ... (MAXOPEN=4) 2 4 6 done +Trivial cases - DOMO's ... done ( 0.0 MB) +Number of open shells ... 2 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Number of open shells ... 4 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Coupling container construction done +Memory for address arrays ... done +Make address arrays ... done +Memory for buffers ... done +Setting up spin-function prototypes ... (MAXOPEN=4) 0 2 4 6 done +Trivial cases - DOMO's ... done ( 0.0 MB) +Number of open shells ... 0 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Number of open shells ... 2 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Number of open shells ... 4 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Coupling container construction done + +-------------- +CASSCF TIMINGS +-------------- + +Total time ... 4.8 sec +Sum of individual times ... 3.8 sec ( 79.9%) + +Calculation of AO operators + F(Core) operator ... 0.1 sec ( 1.5%) + G(Act) operator ... 0.1 sec ( 1.8%) +Calculation of MO transformed quantities + J(MO) operators ... 1.7 sec ( 36.3%) + AO->MO one electron integrals ... 0.0 sec ( 0.0%) +Configuration interaction steps + CI-setup phase ... 0.2 sec ( 3.9%) + CI-solution phase ... 1.7 sec ( 35.3%) + Generation of densities ... 0.0 sec ( 0.2%) +Orbital improvement steps + Orbital gradient ... 0.0 sec ( 0.1%) + O(1) converger ... 0.0 sec ( 0.6%) +CPCM steps + Total CPCM time ... 0.0 sec ( 0.1%) +Properties ... 0.0 sec ( 0.1%) + SOC integral calculation ... 0.0 sec ( 0.0%) + SSC RMEs (incl. integrals) ... 0.0 sec ( 0.0%) + SOC RMEs ... 0.0 sec ( 0.0%) + +Maximum memory used throughout the entire CASSCF-calculation: 33.0 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +------------------------------------------------------------------------------ + ORCA PROPERTY INTEGRAL CALCULATIONS +------------------------------------------------------------------------------ + +GBWName ... ho-h_cas_aDZ_scanSA.gbw +Number of atoms ... 3 +Number of basis functions ... 47 +Max core memory ... 2000 MB + +Dipole integrals ... YES +Quadrupole integrals ... NO +Linear momentum integrals ... NO +Angular momentum integrals ... YES +Higher moments length integrals ... NO +Higher moments velocity integrals ... NO +Kinetic energy integrals ... NO +GIAO right hand sides ... NO +GIAO dipole derivative integrals ... NO +SOC integrals ... NO +EPR diamagnetic integrals (GIAO) ... NO +EPR gauge integrals ... NO +Field gradient integrals ... NO ( 0 nuclei) +Spin-dipole/Fermi contact integrals ... NO ( 0 nuclei) +Contact density integrals ... NO ( 0 nuclei) +Nucleus-orbit integrals ... NO ( 0 nuclei) +Geometric perturbations ... NO ( 3 nuclei) + +Choice of electric origin ... Center of mass +Position of electric origin ... ( -0.1984, -2.0016, -0.0080) +Choice of magnetic origin ... GIAO +Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) + +Calculating integrals ... Electric Dipole (Length) done ( 0.0 sec) +Calculating integrals ... Angular Momentum (ElOri) done ( 0.0 sec) + +Property integrals calculated in 0.0 sec + +Maximum memory used throughout the entire PROPINT-calculation: 3.7 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + ORCA-CASSCF +------------------------------------------------------------------------------- + +Setting up the integral package ... done + + +========================================== +CASSCF UV, CD spectra and dipole moments +========================================== + +---------------------------------------------------------------------------------------------------- + ABSORPTION SPECTRUM VIA TRANSITION ELECTRIC DIPOLE MOMENTS +---------------------------------------------------------------------------------------------------- + Transition Energy Energy Wavelength fosc(D2) D2 DX DY DZ + (eV) (cm-1) (nm) (au**2) (au) (au) (au) +---------------------------------------------------------------------------------------------------- + 0-1A -> 1-1A 1.087116 8768.2 1140.5 0.000007312 0.00027 0.00000 0.00000 0.01657 + +------------------------------------------------------------------------------------------ + CD SPECTRUM VIA TRANSITION ELECTRIC DIPOLE MOMENTS +------------------------------------------------------------------------------------------ + Transition Energy Energy Wavelength R MX MY MZ + (eV) (cm-1) (nm) (1e40*cgs) (au) (au) (au) +------------------------------------------------------------------------------------------ + 0-1A -> 1-1A 1.087116 8768.2 1140.5 0.00000 -0.44936 -0.06413 0.00000 +Calculating Transition_Moments ... + +-------------- +CASSCF TIMINGS +-------------- + +Total time ... 0.2 sec +Sum of individual times ... 0.1 sec ( 52.6%) + +Calculation of AO operators +Calculation of MO transformed quantities +Configuration interaction steps + CI-setup phase ... 0.1 sec ( 52.6%) +Orbital improvement steps + +Maximum memory used throughout the entire CASSCF-calculation: 33.1 MB + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -75.918139645812 +------------------------- -------------------- + + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) +Two-electron gradient (SHARK) ... done ( 0.0 sec) + +WARNING: THERE ARE 3 CONSTRAINED CARTESIAN COORDINATES + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 O : 0.001955584 0.005751261 0.000000000 + 2 H : -0.002584971 -0.000794955 0.000000000 + 3 H : 0.000629388 -0.004956306 0.000000000 + +Difference to translation invariance: + : -0.0000000000 -0.0000000000 0.0000000000 + +Difference to rotation invariance: + : -0.0000000000 0.0000000000 -0.0000000649 + +Norm of the Cartesian gradient ... 0.0083172370 +RMS gradient ... 0.0027724123 +MAX gradient ... 0.0057512606 + +------- +TIMINGS +------- + +Total SCF gradient time .... 0.026 sec + +Densities .... 0.001 sec ( 3.4%) +One electron gradient .... 0.005 sec ( 17.7%) +Two electron gradient .... 0.019 sec ( 72.6%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 11.5 MB +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (2022 redundants) done +Validating the new internal coordinates .... (2022 redundants) done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 3 +Number of internal coordinates .... 6 +Current Energy .... -75.918139646 Eh +Current gradient norm .... 0.008317237 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.300 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.997390591 +Lowest eigenvalues of augmented Hessian: + -0.000037939 0.005355946 0.730991705 215.215075652 447.337332861 +Length of the computed step .... 0.072383119 +The final length of the internal step .... 0.072383119 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0295502847 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0156346572 RMS(Int)= 0.0295454678 +Imposing constraints: + Iter 0: RMS(Cart)= 0.0000385564 RMS(Int)= 0.0000599548 + Iter 5: RMS(Cart)= 0.0000000546 RMS(Int)= 0.0000000849 +CONVERGED +done +Storing new coordinates .... done +The predicted energy change is .... -0.000019069 +Previously predicted energy change .... -0.000045817 +Actually observed energy change .... -0.000061579 +Ratio of predicted to observed change .... 1.344039782 +New trust radius .... 0.300000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0000615793 0.0000050000 NO + RMS gradient 0.0011099259 0.0001000000 NO + MAX gradient 0.0025170181 0.0003000000 NO + RMS step 0.0295502847 0.0020000000 NO + MAX step 0.0558940493 0.0040000000 NO + ........................................................ + Max(Bonds) 0.0296 Max(Angles) 2.05 + Max(Dihed) 0.00 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(H 1,O 0) 0.9765 -0.002179 0.0009 0.9774 + 2. B(H 2,O 0) 1.9333 -0.003674 0.0000 1.9333 C + 3. B(H 2,H 1) 2.2214 -0.001356 -0.0296 2.1918 + 4. A(H 1,O 0,H 2) 93.69 0.001888 -2.05 91.64 + 5. A(O 0,H 1,H 2) 60.29 -0.001410 1.58 61.86 + 6. A(O 0,H 2,H 1) 26.02 -0.000478 0.48 26.50 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 8.228 %) +Internal coordinates : 0.000 s ( 0.464 %) +B/P matrices and projection : 0.000 s ( 3.451 %) +Hessian update/contruction : 0.001 s (43.696 %) +Making the step : 0.000 s ( 1.161 %) +Converting the step to Cartesian: 0.000 s ( 1.427 %) +Storing new data : 0.000 s (15.693 %) +Checking convergence : 0.000 s ( 0.863 %) +Final printing : 0.001 s (24.950 %) +Total time : 0.003 s + +Time for energy+gradient : 13.401 s +Time for complete geometry iter : 14.709 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 5 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + O -0.144286 -1.181703 -0.004254 + H 0.823686 -1.045093 -0.004254 + H -0.469968 0.724001 -0.004254 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 O 8.0000 0 15.999 -0.272660 -2.233096 -0.008039 + 1 H 1.0000 0 1.008 1.556541 -1.974940 -0.008039 + 2 H 1.0000 0 1.008 -0.888112 1.368163 -0.008039 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + H 1 0 0 0.977564049070 0.00000000 0.00000000 + H 1 2 0 1.933333380579 91.66497277 0.00000000 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + H 1 0 0 1.847328331109 0.00000000 0.00000000 + H 1 2 0 3.653470614862 91.66497277 0.00000000 + + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021, v3 2022-2024 +------------------------------------------------------------------------------ + + +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 3 +Number of basis functions ... 47 +Number of shells ... 25 +Maximum angular momentum ... 2 +Integral batch strategy ... SHARK/LIBINT Hybrid +RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) +Printlevel ... 1 +Contraction scheme used ... PARTIAL GENERAL contraction +Prescreening option ... SCHWARTZ + Thresh ... 2.500e-11 + Tcut ... 2.500e-12 + Tpresel ... 2.500e-12 +Coulomb Range Separation ... NOT USED +Exchange Range Separation ... NOT USED +Multipole approximations ... NOT USED +Finite Nucleus Model ... NOT USED +CABS basis ... NOT available +Auxiliary Coulomb fitting basis ... NOT available +Auxiliary J/K fitting basis ... NOT available +Auxiliary Correlation fitting basis ... NOT available +Auxiliary 'external' fitting basis ... NOT available + +Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 25 +Save PGC pre-screening integrals ... done ( 0.0 sec) Dimension = 25 +Calculate PGC overlap integrals ... done ( 0.0 sec) Dimension = 19 +Calculating pre-screening integrals (ORCA) ... done ( 0.1 sec) Dimension = 19 +Check shell pair data ... done ( 0.0 sec) +Shell pair information +Shell pair cut-off parameter TPreSel ... 2.5e-12 +Total number of shell pairs ... 325 +Shell pairs after pre-screening ... 325 +Total number of primitive shell pairs ... 505 +Primitive shell pairs kept ... 488 + la=0 lb=0: 136 shell pairs + la=1 lb=0: 112 shell pairs + la=1 lb=1: 28 shell pairs + la=2 lb=0: 32 shell pairs + la=2 lb=1: 14 shell pairs + la=2 lb=2: 3 shell pairs + +Calculating one electron integrals ... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 6.761730930030 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 3.148e-03 +Time for diagonalization ... 0.000 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.001 sec +Total time needed ... 0.005 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit +Diffuse basis detected: some atoms will have their outermost + angular grid increased by 1. + +Total number of grid points ... 13595 +Total number of batches ... 213 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4532 + +--------------------- +SHARK GRID GENERATION +--------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit +Diffuse basis detected: some atoms will have their outermost + angular grid increased by 1. +Steep s-basis detected: some atoms will have their radial + grid points doubled. + +Total number of grid points ... 20155 +Total number of batches ... 317 +Average number of points per batch ... 63 +Average number of grid points per atom ... 6718 +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 0.3 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 11.4 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +Occupation numbers will be reassigned to an Aufbau configuration + **** ENERGY FILE WAS UPDATED (ho-h_cas_aDZ_scanSA.en.tmp) **** +Finished Guess after 0.3 sec +Maximum memory used throughout the entire GUESS-calculation: 3.6 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + ORCA-CASSCF +------------------------------------------------------------------------------- + +Setting up the integral package ... Building the CAS space ... done (35 configurations for Mult=3) +Building the CAS space ... done (45 configurations for Mult=1) + +SYSTEM-SPECIFIC SETTINGS: +Number of active electrons ... 6 +Number of active orbitals ... 5 +Total number of electrons ... 10 +Total number of orbitals ... 41 + +Determined orbital ranges: + Internal 0 - 1 ( 2 orbitals) + Active 2 - 6 ( 5 orbitals) + External 7 - 40 ( 34 orbitals) +Number of rotation parameters ... 248 + +CI-STEP: +CI strategy ... General CI +Number of multiplicity blocks ... 2 +BLOCK 0 WEIGHT= 0.5000 + Multiplicity ... 3 + #(Configurations) ... 35 + #(CSFs) ... 45 + #(Roots) ... 1 + ROOT=0 WEIGHT= 0.500000 + +BLOCK 1 WEIGHT= 0.5000 + Multiplicity ... 1 + #(Configurations) ... 45 + #(CSFs) ... 50 + #(Roots) ... 2 + ROOT=0 WEIGHT= 0.250000 + ROOT=1 WEIGHT= 0.250000 + + PrintLevel ... 1 + N(GuessMat) ... 2048 + MaxDim(CI) ... 10 + MaxIter(CI) ... 64 + Energy Tolerance CI ... 2.50e-09 + Residual Tolerance CI ... 2.50e-09 + Shift(CI) ... 1.00e-04 + +INTEGRAL-TRANSFORMATION-STEP: + Algorithm ... EXACT + +ORBITAL-IMPROVEMENT-STEP: + Algorithm ... SuperCI(PT) + Default Parametrization ... CAYLEY + Act-Act rotations ... depends on algorithm used + + Note: SuperCI(PT) will ignore FreezeIE, FreezeAct and FreezeGrad. In general Default settings are encouraged. + In conjunction with ShiftUp, ShiftDn or GradScaling the performance of SuperCI(PT) is less optimal. + + MaxRot ... 2.00e-01 + Max. no of vectors (DIIS) ... 15 + DThresh (cut-off) metric ... 1.00e-06 + Switch step at gradient ... 3.00e-02 + Switch step at iteration ... 50 + Switch step to ... SuperCI(PT) + +SCF-SETTINGS: + Incremental ... on + RIJCOSX approximation ... off + RI-JK approximation ... off + AO integral handling ... DIRECT + Integral Neglect Thresh ... 2.50e-11 + Primitive cutoff TCut ... 2.50e-12 + Energy convergence tolerance ... 2.50e-08 + Orbital gradient convergence ... 2.50e-04 + Max. number of iterations ... 75 + + +FINAL ORBITALS: + Active Orbitals ... natural + Internal Orbitals ... canonical + External Orbitals ... canonical + +------------------ +CAS-SCF ITERATIONS +------------------ + + +MACRO-ITERATION 1: + --- Inactive Energy E0 = -64.09192105 Eh +CI-ITERATION 0: + -75.910667113 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.945584252 0.000000000000 ( 0.00) + -75.905431453 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + + <<<<<<<<<<<<<<<<<>>>>>>>>>>>>>>>>> + +BLOCK 0 MULT= 3 NROOTS= 1 +ROOT 0: E= -75.9106671130 Eh + 0.96663 [ 34]: 22110 + 0.01968 [ 29]: 21120 + 0.01070 [ 3]: 02112 + +BLOCK 1 MULT= 1 NROOTS= 2 +ROOT 0: E= -75.9455842521 Eh + 0.49622 [ 38]: 21210 + 0.44382 [ 44]: 22200 + 0.04575 [ 31]: 20220 + 0.00552 [ 2]: 01212 + 0.00468 [ 7]: 02202 +ROOT 1: E= -75.9054314534 Eh 1.093 eV 8812.5 cm**-1 + 0.95637 [ 43]: 22110 + 0.03033 [ 36]: 21120 + 0.01063 [ 5]: 02112 + + <<<<<<<<<<<<<<<<<>>>>>>>>>>>>>>>>> + + E(CAS)= -75.918087483 Eh DE= 0.000000e+00 + --- Energy gap subspaces: Ext-Act = -0.621 Act-Int = 0.372 + N(occ)= 1.97562 1.83203 1.24978 0.91774 0.02482 + ||g|| = 3.751411e-02 Max(G)= 1.716878e-02 Rot=6,0 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.004667347 Max(X)(3,1) = -0.002101131 + --- SFit(Active Orbitals) + +MACRO-ITERATION 2: + --- Inactive Energy E0 = -64.09111152 Eh +CI-ITERATION 0: + -75.910727210 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.945672084 0.000000000000 ( 0.00) + -75.905499720 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.918156556 Eh DE= -6.907312e-05 + --- Energy gap subspaces: Ext-Act = -0.621 Act-Int = 0.371 + N(occ)= 1.97563 1.83213 1.24978 0.91766 0.02480 + ||g|| = 6.604087e-03 Max(G)= 2.888473e-03 Rot=27,2 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.002357667 Max(X)(3,1) = -0.001169413 + --- SFit(Active Orbitals) + +MACRO-ITERATION 3: + --- Inactive Energy E0 = -64.09203245 Eh +CI-ITERATION 0: + -75.910729539 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.945687341 0.000000000000 ( 0.00) + -75.905500168 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.918161647 Eh DE= -5.090650e-06 + --- Energy gap subspaces: Ext-Act = -0.622 Act-Int = 0.372 + N(occ)= 1.97562 1.83219 1.24978 0.91761 0.02480 + ||g|| = 2.039223e-03 Max(G)= 7.960310e-04 Rot=27,2 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.001256760 Max(X)(3,1) = -0.000694335 + --- SFit(Active Orbitals) + +MACRO-ITERATION 4: + --- Inactive Energy E0 = -64.09246154 Eh +CI-ITERATION 0: + -75.910728896 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.945696460 0.000000000000 ( 0.00) + -75.905496477 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.918162682 Eh DE= -1.035790e-06 + --- Energy gap subspaces: Ext-Act = -0.621 Act-Int = 0.373 + N(occ)= 1.97560 1.83224 1.24978 0.91757 0.02481 + ||g|| = 4.339226e-04 Max(G)= 1.550852e-04 Rot=5,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.000535794 Max(X)(3,1) = -0.000297315 + --- SFit(Active Orbitals) + +MACRO-ITERATION 5: + --- Inactive Energy E0 = -64.09297943 Eh +CI-ITERATION 0: + -75.910729177 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.945697370 0.000000000000 ( 0.00) + -75.905495449 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.918162793 Eh DE= -1.105093e-07 + --- Energy gap subspaces: Ext-Act = -0.621 Act-Int = 0.373 + N(occ)= 1.97559 1.83226 1.24978 0.91755 0.02482 + ||g|| = 1.975009e-04 Max(G)= 7.118458e-05 Rot=27,1 + ---- THE CAS-SCF GRADIENT HAS CONVERGED ---- + --- FINALIZING ORBITALS --- + ---- DOING ONE FINAL ITERATION FOR PRINTING ---- + --- Canonicalize Internal Space + --- Canonicalize External Space + +MACRO-ITERATION 6: + --- Inactive Energy E0 = -64.09297943 Eh + --- All densities will be recomputed +CI-ITERATION 0: + -75.910729177 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.945697370 0.000000000000 ( 0.00) + -75.905495449 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.918162793 Eh DE= -6.536993e-13 + --- Energy gap subspaces: Ext-Act = -0.621 Act-Int = 0.373 + N(occ)= 1.97562 1.83229 1.24978 0.91755 0.02475 + ||g|| = 1.975009e-04 Max(G)= 7.152450e-05 Rot=27,1 +-------------- +CASSCF RESULTS +-------------- + +Final CASSCF energy : -75.918162793 Eh -2065.8382 eV + + +--------------------------------------------- +CAS-SCF STATES FOR BLOCK 0 MULT= 3 NROOTS= 1 +--------------------------------------------- + +ROOT 0: E= -75.9107291767 Eh + 0.96648 [ 34]: 22110 + 0.01990 [ 29]: 21120 + 0.01069 [ 3]: 02112 + + +--------------------------------------------- +CAS-SCF STATES FOR BLOCK 1 MULT= 1 NROOTS= 2 +--------------------------------------------- + +ROOT 0: E= -75.9456973698 Eh + 0.49397 [ 38]: 21210 + 0.44578 [ 44]: 22200 + 0.04614 [ 31]: 20220 + 0.00550 [ 2]: 01212 + 0.00470 [ 7]: 02202 +ROOT 1: E= -75.9054954486 Eh 1.094 eV 8823.3 cm**-1 + 0.95613 [ 43]: 22110 + 0.03067 [ 36]: 21120 + 0.01062 [ 5]: 02112 + + +----------------------------- +SA-CASSCF TRANSITION ENERGIES +------------------------------ + +LOWEST ROOT (ROOT 0 ,MULT 1) = -75.945697370 Eh -2066.587 eV + +STATE ROOT MULT DE/a.u. DE/eV DE/cm**-1 + 1: 0 3 0.034968 0.952 7674.6 + 2: 1 1 0.040202 1.094 8823.3 + + +-------------- +DENSITY MATRIX +-------------- + + 0 1 2 3 4 + 0 1.975625 -0.000000 -0.000000 -0.000000 0.000000 + 1 -0.000000 1.832292 -0.000000 0.000000 0.000000 + 2 -0.000000 -0.000000 1.249783 -0.000000 -0.000000 + 3 -0.000000 0.000000 -0.000000 0.917546 -0.000000 + 4 0.000000 0.000000 -0.000000 -0.000000 0.024754 +Trace of the electron density: 6.000000 +Extracting Spin-Density from 2-RDM (MULT=3) ... done +Extracting Spin-Density from 2-RDM (MULT=1) ... done + +------------------- +SPIN-DENSITY MATRIX +------------------- + + 0 1 2 3 4 + 0 0.000364 0.000082 -0.000000 -0.000973 -0.018376 + 1 0.000082 0.010519 0.000000 -0.070306 0.002371 + 2 -0.000000 0.000000 0.499038 0.000000 -0.000000 + 3 -0.000973 -0.070306 0.000000 0.489421 0.001551 + 4 -0.018376 0.002371 -0.000000 0.001551 0.000657 +Trace of the spin density: 1.000000 + +----------------- +ENERGY COMPONENTS +----------------- + +One electron energy : -117.815741838 Eh -3205.9293 eV +Two electron energy : 35.135848115 Eh 956.0950 eV +Nuclear repulsion energy : 6.761730930 Eh 183.9961 eV + ---------------- + -75.918162793 + +Kinetic energy : 75.871726581 Eh 2064.5746 eV +Potential energy : -151.789889374 Eh -4130.4129 eV +Virial ratio : -2.000612036 + ---------------- + -75.918162793 + +Core energy : -64.092979435 Eh -1744.0586 eV + + +---------------------------- +LOEWDIN REDUCED ACTIVE MOs +---------------------------- + + 0 1 2 3 4 5 + -20.63822 -1.17657 -0.80365 -0.50543 -0.33123 -0.12833 + 2.00000 2.00000 1.97562 1.83229 1.24978 0.91755 + -------- -------- -------- -------- -------- -------- + 0 O s 99.5 74.7 2.5 0.0 0.0 2.2 + 0 O pz 0.0 0.0 0.0 0.0 93.6 0.0 + 0 O px 0.0 8.7 62.0 2.0 0.0 0.4 + 0 O py 0.0 0.5 1.7 81.9 0.0 13.1 + 1 H s 0.1 4.3 29.4 0.0 0.0 1.6 + 1 H pz 0.0 0.0 0.0 0.0 6.0 0.0 + 1 H px 0.4 9.1 2.5 0.2 0.0 0.3 + 1 H py 0.0 0.3 0.0 6.3 0.0 0.5 + 2 H s 0.0 0.6 0.1 8.4 0.0 77.5 + + 6 7 8 9 10 11 + 0.67884 0.05752 0.08634 0.18758 0.19161 0.23850 + 0.02475 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 O s 6.7 0.4 0.9 2.3 0.0 3.1 + 0 O pz 0.0 0.0 0.0 0.0 90.7 0.0 + 0 O px 40.1 0.5 2.3 54.9 0.0 28.9 + 0 O py 0.7 3.6 0.4 31.7 0.0 49.6 + 0 O dx2y2 5.3 0.0 0.1 0.3 0.0 3.3 + 1 H s 33.8 90.8 1.8 2.0 0.0 3.6 + 1 H px 10.2 1.5 0.0 0.5 0.0 0.7 + 2 H s 0.2 2.9 92.3 1.7 0.0 4.5 + 2 H pz 0.0 0.0 0.0 0.0 5.7 0.0 + + +------------------------------------------------------------- + Forming the transition density ... done in 0.0 sec +------------------------------------------------------------- +Memory for address arrays ... done +Make address arrays ... done +Memory for buffers ... done +Setting up spin-function prototypes ... (MAXOPEN=4) 2 4 6 done +Trivial cases - DOMO's ... done ( 0.0 MB) +Number of open shells ... 2 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Number of open shells ... 4 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Coupling container construction done +Memory for address arrays ... done +Make address arrays ... done +Memory for buffers ... done +Setting up spin-function prototypes ... (MAXOPEN=4) 0 2 4 6 done +Trivial cases - DOMO's ... done ( 0.0 MB) +Number of open shells ... 0 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Number of open shells ... 2 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Number of open shells ... 4 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Coupling container construction done + +-------------- +CASSCF TIMINGS +-------------- + +Total time ... 3.6 sec +Sum of individual times ... 3.2 sec ( 89.6%) + +Calculation of AO operators + F(Core) operator ... 0.0 sec ( 1.3%) + G(Act) operator ... 0.1 sec ( 1.6%) +Calculation of MO transformed quantities + J(MO) operators ... 1.4 sec ( 40.0%) + AO->MO one electron integrals ... 0.0 sec ( 0.0%) +Configuration interaction steps + CI-setup phase ... 0.2 sec ( 5.0%) + CI-solution phase ... 1.4 sec ( 39.4%) + Generation of densities ... 0.0 sec ( 0.6%) +Orbital improvement steps + Orbital gradient ... 0.0 sec ( 0.1%) + O(1) converger ... 0.0 sec ( 1.2%) +CPCM steps + Total CPCM time ... 0.0 sec ( 0.1%) +Properties ... 0.0 sec ( 0.2%) + SOC integral calculation ... 0.0 sec ( 0.0%) + SSC RMEs (incl. integrals) ... 0.0 sec ( 0.0%) + SOC RMEs ... 0.0 sec ( 0.0%) + +Maximum memory used throughout the entire CASSCF-calculation: 33.2 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +------------------------------------------------------------------------------ + ORCA PROPERTY INTEGRAL CALCULATIONS +------------------------------------------------------------------------------ + +GBWName ... ho-h_cas_aDZ_scanSA.gbw +Number of atoms ... 3 +Number of basis functions ... 47 +Max core memory ... 2000 MB + +Dipole integrals ... YES +Quadrupole integrals ... NO +Linear momentum integrals ... NO +Angular momentum integrals ... YES +Higher moments length integrals ... NO +Higher moments velocity integrals ... NO +Kinetic energy integrals ... NO +GIAO right hand sides ... NO +GIAO dipole derivative integrals ... NO +SOC integrals ... NO +EPR diamagnetic integrals (GIAO) ... NO +EPR gauge integrals ... NO +Field gradient integrals ... NO ( 0 nuclei) +Spin-dipole/Fermi contact integrals ... NO ( 0 nuclei) +Contact density integrals ... NO ( 0 nuclei) +Nucleus-orbit integrals ... NO ( 0 nuclei) +Geometric perturbations ... NO ( 3 nuclei) + +Choice of electric origin ... Center of mass +Position of electric origin ... ( -0.2047, -2.0171, -0.0080) +Choice of magnetic origin ... GIAO +Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) + +Calculating integrals ... Electric Dipole (Length) done ( 0.0 sec) +Calculating integrals ... Angular Momentum (ElOri) done ( 0.0 sec) + +Property integrals calculated in 0.0 sec + +Maximum memory used throughout the entire PROPINT-calculation: 3.7 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + ORCA-CASSCF +------------------------------------------------------------------------------- + +Setting up the integral package ... done + + +========================================== +CASSCF UV, CD spectra and dipole moments +========================================== + +---------------------------------------------------------------------------------------------------- + ABSORPTION SPECTRUM VIA TRANSITION ELECTRIC DIPOLE MOMENTS +---------------------------------------------------------------------------------------------------- + Transition Energy Energy Wavelength fosc(D2) D2 DX DY DZ + (eV) (cm-1) (nm) (au**2) (au) (au) (au) +---------------------------------------------------------------------------------------------------- + 0-1A -> 1-1A 1.093950 8823.3 1133.4 0.000008619 0.00032 -0.00000 0.00000 0.01793 + +------------------------------------------------------------------------------------------ + CD SPECTRUM VIA TRANSITION ELECTRIC DIPOLE MOMENTS +------------------------------------------------------------------------------------------ + Transition Energy Energy Wavelength R MX MY MZ + (eV) (cm-1) (nm) (1e40*cgs) (au) (au) (au) +------------------------------------------------------------------------------------------ + 0-1A -> 1-1A 1.093950 8823.3 1133.4 -0.00000 -0.44773 -0.07423 0.00000 +Calculating Transition_Moments ... + +-------------- +CASSCF TIMINGS +-------------- + +Total time ... 0.2 sec +Sum of individual times ... 0.1 sec ( 52.7%) + +Calculation of AO operators +Calculation of MO transformed quantities +Configuration interaction steps + CI-setup phase ... 0.1 sec ( 52.7%) +Orbital improvement steps +Properties ... 0.0 sec ( 0.0%) + SOC integral calculation ... 0.0 sec ( 0.0%) + SSC RMEs (incl. integrals) ... 0.0 sec ( 0.0%) + SOC RMEs ... 0.0 sec ( 0.0%) + +Maximum memory used throughout the entire CASSCF-calculation: 33.2 MB + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -75.918162792948 +------------------------- -------------------- + + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) +Two-electron gradient (SHARK) ... done ( 0.0 sec) + +WARNING: THERE ARE 3 CONSTRAINED CARTESIAN COORDINATES + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 O : 0.000833928 0.005244104 0.000000000 + 2 H : -0.001639237 -0.000302213 0.000000000 + 3 H : 0.000805309 -0.004941891 -0.000000000 + +Difference to translation invariance: + : 0.0000000000 0.0000000000 0.0000000000 + +Difference to rotation invariance: + : -0.0000000000 -0.0000000000 0.0000117338 + +Norm of the Cartesian gradient ... 0.0074863405 +RMS gradient ... 0.0024954468 +MAX gradient ... 0.0052441036 + +------- +TIMINGS +------- + +Total SCF gradient time .... 0.026 sec + +Densities .... 0.001 sec ( 5.6%) +One electron gradient .... 0.004 sec ( 16.4%) +Two electron gradient .... 0.019 sec ( 74.0%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 11.5 MB +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (2022 redundants) done +Validating the new internal coordinates .... (2022 redundants) done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 3 +Number of internal coordinates .... 6 +Current Energy .... -75.918162793 Eh +Current gradient norm .... 0.007486341 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.300 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.999905267 +Lowest eigenvalues of augmented Hessian: + -0.000005340 0.005298826 0.579593806 57.035143038 402.587171269 +Length of the computed step .... 0.013765649 +The final length of the internal step .... 0.013765649 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0056198025 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0030340680 RMS(Int)= 0.0056189157 +Imposing constraints: + Iter 0: RMS(Cart)= 0.0000058150 RMS(Int)= 0.0000089950 +CONVERGED +done +Storing new coordinates .... done +The predicted energy change is .... -0.000002670 +Previously predicted energy change .... -0.000019069 +Actually observed energy change .... -0.000023147 +Ratio of predicted to observed change .... 1.213855427 +New trust radius .... 0.450000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0000231471 0.0000050000 NO + RMS gradient 0.0006512988 0.0001000000 NO + MAX gradient 0.0015001522 0.0003000000 NO + RMS step 0.0056198025 0.0020000000 NO + MAX step 0.0101728634 0.0040000000 NO + ........................................................ + Max(Bonds) 0.0054 Max(Angles) 0.40 + Max(Dihed) 0.00 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(H 1,O 0) 0.9776 -0.001219 0.0014 0.9790 + 2. B(H 2,O 0) 1.9333 -0.003597 0.0000 1.9333 C + 3. B(H 2,H 1) 2.1916 -0.001443 -0.0054 2.1862 + 4. A(H 1,O 0,H 2) 91.66 0.001444 -0.40 91.26 + 5. A(O 0,H 1,H 2) 61.86 -0.001268 0.29 62.15 + 6. A(O 0,H 2,H 1) 26.48 -0.000176 0.11 26.59 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 5.576 %) +Internal coordinates : 0.000 s ( 0.327 %) +B/P matrices and projection : 0.000 s ( 2.386 %) +Hessian update/contruction : 0.003 s (63.100 %) +Making the step : 0.000 s ( 0.929 %) +Converting the step to Cartesian: 0.000 s ( 0.779 %) +Storing new data : 0.000 s (11.781 %) +Checking convergence : 0.000 s ( 0.226 %) +Final printing : 0.001 s (14.846 %) +Total time : 0.004 s + +Time for energy+gradient : 12.287 s +Time for complete geometry iter : 13.599 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 6 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + O -0.145607 -1.183662 -0.004254 + H 0.823017 -1.041739 -0.004254 + H -0.467978 0.722605 -0.004254 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 O 8.0000 0 15.999 -0.275158 -2.236797 -0.008039 + 1 H 1.0000 0 1.008 1.555278 -1.968602 -0.008039 + 2 H 1.0000 0 1.008 -0.884351 1.365526 -0.008039 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + H 1 0 0 0.978966925740 0.00000000 0.00000000 + H 1 2 0 1.933333360335 91.26287300 0.00000000 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + H 1 0 0 1.849979383816 0.00000000 0.00000000 + H 1 2 0 3.653470576607 91.26287300 0.00000000 + + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021, v3 2022-2024 +------------------------------------------------------------------------------ + + +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 3 +Number of basis functions ... 47 +Number of shells ... 25 +Maximum angular momentum ... 2 +Integral batch strategy ... SHARK/LIBINT Hybrid +RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) +Printlevel ... 1 +Contraction scheme used ... PARTIAL GENERAL contraction +Prescreening option ... SCHWARTZ + Thresh ... 2.500e-11 + Tcut ... 2.500e-12 + Tpresel ... 2.500e-12 +Coulomb Range Separation ... NOT USED +Exchange Range Separation ... NOT USED +Multipole approximations ... NOT USED +Finite Nucleus Model ... NOT USED +CABS basis ... NOT available +Auxiliary Coulomb fitting basis ... NOT available +Auxiliary J/K fitting basis ... NOT available +Auxiliary Correlation fitting basis ... NOT available +Auxiliary 'external' fitting basis ... NOT available + +Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 25 +Save PGC pre-screening integrals ... done ( 0.0 sec) Dimension = 25 +Calculate PGC overlap integrals ... done ( 0.0 sec) Dimension = 19 +Calculating pre-screening integrals (ORCA) ... done ( 0.1 sec) Dimension = 19 +Check shell pair data ... done ( 0.0 sec) +Shell pair information +Shell pair cut-off parameter TPreSel ... 2.5e-12 +Total number of shell pairs ... 325 +Shell pairs after pre-screening ... 325 +Total number of primitive shell pairs ... 505 +Primitive shell pairs kept ... 488 + la=0 lb=0: 136 shell pairs + la=1 lb=0: 112 shell pairs + la=1 lb=1: 28 shell pairs + la=2 lb=0: 32 shell pairs + la=2 lb=1: 14 shell pairs + la=2 lb=2: 3 shell pairs + +Calculating one electron integrals ... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 6.756121904061 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 3.156e-03 +Time for diagonalization ... 0.001 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.001 sec +Total time needed ... 0.005 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit +Diffuse basis detected: some atoms will have their outermost + angular grid increased by 1. + +Total number of grid points ... 13595 +Total number of batches ... 213 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4532 + +--------------------- +SHARK GRID GENERATION +--------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit +Diffuse basis detected: some atoms will have their outermost + angular grid increased by 1. +Steep s-basis detected: some atoms will have their radial + grid points doubled. + +Total number of grid points ... 20155 +Total number of batches ... 317 +Average number of points per batch ... 63 +Average number of grid points per atom ... 6718 +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 0.3 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 11.4 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +Occupation numbers will be reassigned to an Aufbau configuration + **** ENERGY FILE WAS UPDATED (ho-h_cas_aDZ_scanSA.en.tmp) **** +Finished Guess after 0.3 sec +Maximum memory used throughout the entire GUESS-calculation: 3.6 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + ORCA-CASSCF +------------------------------------------------------------------------------- + +Setting up the integral package ... Building the CAS space ... done (35 configurations for Mult=3) +Building the CAS space ... done (45 configurations for Mult=1) + +SYSTEM-SPECIFIC SETTINGS: +Number of active electrons ... 6 +Number of active orbitals ... 5 +Total number of electrons ... 10 +Total number of orbitals ... 41 + +Determined orbital ranges: + Internal 0 - 1 ( 2 orbitals) + Active 2 - 6 ( 5 orbitals) + External 7 - 40 ( 34 orbitals) +Number of rotation parameters ... 248 + +CI-STEP: +CI strategy ... General CI +Number of multiplicity blocks ... 2 +BLOCK 0 WEIGHT= 0.5000 + Multiplicity ... 3 + #(Configurations) ... 35 + #(CSFs) ... 45 + #(Roots) ... 1 + ROOT=0 WEIGHT= 0.500000 + +BLOCK 1 WEIGHT= 0.5000 + Multiplicity ... 1 + #(Configurations) ... 45 + #(CSFs) ... 50 + #(Roots) ... 2 + ROOT=0 WEIGHT= 0.250000 + ROOT=1 WEIGHT= 0.250000 + + PrintLevel ... 1 + N(GuessMat) ... 2048 + MaxDim(CI) ... 10 + MaxIter(CI) ... 64 + Energy Tolerance CI ... 2.50e-09 + Residual Tolerance CI ... 2.50e-09 + Shift(CI) ... 1.00e-04 + +INTEGRAL-TRANSFORMATION-STEP: + Algorithm ... EXACT + +ORBITAL-IMPROVEMENT-STEP: + Algorithm ... SuperCI(PT) + Default Parametrization ... CAYLEY + Act-Act rotations ... depends on algorithm used + + Note: SuperCI(PT) will ignore FreezeIE, FreezeAct and FreezeGrad. In general Default settings are encouraged. + In conjunction with ShiftUp, ShiftDn or GradScaling the performance of SuperCI(PT) is less optimal. + + MaxRot ... 2.00e-01 + Max. no of vectors (DIIS) ... 15 + DThresh (cut-off) metric ... 1.00e-06 + Switch step at gradient ... 3.00e-02 + Switch step at iteration ... 50 + Switch step to ... SuperCI(PT) + +SCF-SETTINGS: + Incremental ... on + RIJCOSX approximation ... off + RI-JK approximation ... off + AO integral handling ... DIRECT + Integral Neglect Thresh ... 2.50e-11 + Primitive cutoff TCut ... 2.50e-12 + Energy convergence tolerance ... 2.50e-08 + Orbital gradient convergence ... 2.50e-04 + Max. number of iterations ... 75 + + +FINAL ORBITALS: + Active Orbitals ... natural + Internal Orbitals ... canonical + External Orbitals ... canonical + +------------------ +CAS-SCF ITERATIONS +------------------ + + +MACRO-ITERATION 1: + --- Inactive Energy E0 = -64.09581364 Eh +CI-ITERATION 0: + -75.910720961 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.945705791 0.000000000000 ( 0.00) + -75.905478015 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + + <<<<<<<<<<<<<<<<<>>>>>>>>>>>>>>>>> + +BLOCK 0 MULT= 3 NROOTS= 1 +ROOT 0: E= -75.9107209606 Eh + 0.96647 [ 34]: 22110 + 0.01982 [ 29]: 21120 + 0.01075 [ 3]: 02112 + +BLOCK 1 MULT= 1 NROOTS= 2 +ROOT 0: E= -75.9457057907 Eh + 0.49414 [ 38]: 21210 + 0.44560 [ 44]: 22200 + 0.04606 [ 31]: 20220 + 0.00553 [ 2]: 01212 + 0.00472 [ 7]: 02202 +ROOT 1: E= -75.9054780145 Eh 1.095 eV 8829.0 cm**-1 + 0.95613 [ 43]: 22110 + 0.03059 [ 36]: 21120 + 0.01068 [ 5]: 02112 + + <<<<<<<<<<<<<<<<<>>>>>>>>>>>>>>>>> + + E(CAS)= -75.918156432 Eh DE= 0.000000e+00 + --- Energy gap subspaces: Ext-Act = -0.619 Act-Int = 0.374 + N(occ)= 1.97549 1.83232 1.24978 0.91752 0.02490 + ||g|| = 2.283813e-02 Max(G)= -2.065521e-02 Rot=6,0 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.001625389 Max(X)(6,1) = -0.000869988 + --- SFit(Active Orbitals) + +MACRO-ITERATION 2: + --- Inactive Energy E0 = -64.09496766 Eh +CI-ITERATION 0: + -75.910725120 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.945724813 0.000000000000 ( 0.00) + -75.905485776 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.918165207 Eh DE= -8.775723e-06 + --- Energy gap subspaces: Ext-Act = -0.619 Act-Int = 0.373 + N(occ)= 1.97550 1.83234 1.24978 0.91749 0.02488 + ||g|| = 2.452953e-03 Max(G)= -1.159465e-03 Rot=6,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.000816528 Max(X)(2,1) = 0.000562480 + --- SFit(Active Orbitals) + +MACRO-ITERATION 3: + --- Inactive Energy E0 = -64.09574996 Eh +CI-ITERATION 0: + -75.910725829 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.945724950 0.000000000000 ( 0.00) + -75.905486086 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.918165674 Eh DE= -4.662663e-07 + --- Energy gap subspaces: Ext-Act = -0.619 Act-Int = 0.374 + N(occ)= 1.97550 1.83235 1.24978 0.91749 0.02488 + ||g|| = 1.294491e-03 Max(G)= -8.152848e-04 Rot=6,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.000501121 Max(X)(2,1) = 0.000310354 + --- SFit(Active Orbitals) + +MACRO-ITERATION 4: + --- Inactive Energy E0 = -64.09634158 Eh +CI-ITERATION 0: + -75.910725780 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.945726220 0.000000000000 ( 0.00) + -75.905485806 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.918165896 Eh DE= -2.227997e-07 + --- Energy gap subspaces: Ext-Act = -0.619 Act-Int = 0.374 + N(occ)= 1.97549 1.83236 1.24978 0.91748 0.02489 + ||g|| = 5.635735e-04 Max(G)= -3.516167e-04 Rot=6,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.000371376 Max(X)(2,1) = 0.000276678 + --- SFit(Active Orbitals) + +MACRO-ITERATION 5: + --- Inactive Energy E0 = -64.09732524 Eh +CI-ITERATION 0: + -75.910725569 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.945727538 0.000000000000 ( 0.00) + -75.905485271 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.918165987 Eh DE= -9.037467e-08 + --- Energy gap subspaces: Ext-Act = -0.619 Act-Int = 0.375 + N(occ)= 1.97548 1.83237 1.24978 0.91746 0.02491 + ||g|| = 1.564572e-04 Max(G)= -8.117957e-05 Rot=6,0 + ---- THE CAS-SCF GRADIENT HAS CONVERGED ---- + --- FINALIZING ORBITALS --- + ---- DOING ONE FINAL ITERATION FOR PRINTING ---- + --- Canonicalize Internal Space + --- Canonicalize External Space + +MACRO-ITERATION 6: + --- Inactive Energy E0 = -64.09732524 Eh + --- All densities will be recomputed +CI-ITERATION 0: + -75.910725569 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.945727538 0.000000000000 ( 0.00) + -75.905485271 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.918165987 Eh DE= -2.592060e-11 + --- Energy gap subspaces: Ext-Act = -0.619 Act-Int = 0.375 + N(occ)= 1.97548 1.83237 1.24978 0.91746 0.02490 + ||g|| = 1.564572e-04 Max(G)= 8.117749e-05 Rot=6,0 +-------------- +CASSCF RESULTS +-------------- + +Final CASSCF energy : -75.918165987 Eh -2065.8383 eV + + +--------------------------------------------- +CAS-SCF STATES FOR BLOCK 0 MULT= 3 NROOTS= 1 +--------------------------------------------- + +ROOT 0: E= -75.9107255693 Eh + 0.96640 [ 34]: 22110 + 0.01989 [ 29]: 21120 + 0.01075 [ 3]: 02112 + + +--------------------------------------------- +CAS-SCF STATES FOR BLOCK 1 MULT= 1 NROOTS= 2 +--------------------------------------------- + +ROOT 0: E= -75.9457275377 Eh + 0.49350 [ 38]: 21210 + 0.44614 [ 44]: 22200 + 0.04616 [ 31]: 20220 + 0.00553 [ 2]: 01212 + 0.00473 [ 7]: 02202 +ROOT 1: E= -75.9054852710 Eh 1.095 eV 8832.2 cm**-1 + 0.95603 [ 43]: 22110 + 0.03069 [ 36]: 21120 + 0.01068 [ 5]: 02112 + + +----------------------------- +SA-CASSCF TRANSITION ENERGIES +------------------------------ + +LOWEST ROOT (ROOT 0 ,MULT 1) = -75.945727538 Eh -2066.588 eV + +STATE ROOT MULT DE/a.u. DE/eV DE/cm**-1 + 1: 0 3 0.035002 0.952 7682.0 + 2: 1 1 0.040242 1.095 8832.2 + + +-------------- +DENSITY MATRIX +-------------- + + 0 1 2 3 4 + 0 1.975477 0.000000 0.000000 -0.000000 -0.000000 + 1 0.000000 1.832371 -0.000000 -0.000000 -0.000000 + 2 0.000000 -0.000000 1.249782 -0.000000 -0.000000 + 3 -0.000000 -0.000000 -0.000000 0.917465 0.000000 + 4 -0.000000 -0.000000 -0.000000 0.000000 0.024905 +Trace of the electron density: 6.000000 +Extracting Spin-Density from 2-RDM (MULT=3) ... done +Extracting Spin-Density from 2-RDM (MULT=1) ... done + +------------------- +SPIN-DENSITY MATRIX +------------------- + + 0 1 2 3 4 + 0 0.000366 -0.000081 0.000000 0.000975 -0.018449 + 1 -0.000081 0.010521 0.000000 -0.070294 -0.002424 + 2 0.000000 0.000000 0.499032 0.000000 -0.000000 + 3 0.000975 -0.070294 0.000000 0.489418 -0.001577 + 4 -0.018449 -0.002424 -0.000000 -0.001577 0.000662 +Trace of the spin density: 1.000000 + +----------------- +ENERGY COMPONENTS +----------------- + +One electron energy : -117.805619714 Eh -3205.6539 eV +Two electron energy : 35.131331823 Eh 955.9721 eV +Nuclear repulsion energy : 6.756121904 Eh 183.8434 eV + ---------------- + -75.918165987 + +Kinetic energy : 75.869387001 Eh 2064.5110 eV +Potential energy : -151.787552987 Eh -4130.3493 eV +Virial ratio : -2.000642934 + ---------------- + -75.918165987 + +Core energy : -64.097325237 Eh -1744.1769 eV + + +---------------------------- +LOEWDIN REDUCED ACTIVE MOs +---------------------------- + + 0 1 2 3 4 5 + -20.63836 -1.17706 -0.80232 -0.50543 -0.33119 -0.12845 + 2.00000 2.00000 1.97548 1.83237 1.24978 0.91746 + -------- -------- -------- -------- -------- -------- + 0 O s 99.5 74.7 2.5 0.0 0.0 2.2 + 0 O pz 0.0 0.0 0.0 0.0 93.6 0.0 + 0 O px 0.0 8.7 61.9 2.2 0.0 0.4 + 0 O py 0.0 0.5 1.8 81.8 0.0 13.1 + 1 H s 0.1 4.3 29.4 0.0 0.0 1.6 + 1 H pz 0.0 0.0 0.0 0.0 6.0 0.0 + 1 H px 0.4 9.1 2.5 0.2 0.0 0.3 + 1 H py 0.0 0.3 0.0 6.2 0.0 0.5 + 2 H s 0.0 0.6 0.1 8.4 0.0 77.5 + + 6 7 8 9 10 11 + 0.67618 0.05756 0.08630 0.18764 0.19164 0.23855 + 0.02490 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 O s 6.7 0.4 0.9 2.4 0.0 3.1 + 0 O pz 0.0 0.0 0.0 0.0 90.7 0.0 + 0 O px 40.1 0.5 2.3 54.9 0.0 28.9 + 0 O py 0.7 3.6 0.4 31.6 0.0 49.6 + 0 O dx2y2 5.2 0.0 0.1 0.3 0.0 3.3 + 1 H s 33.8 90.7 1.8 2.0 0.0 3.6 + 1 H px 10.2 1.5 0.0 0.5 0.0 0.7 + 2 H s 0.2 2.9 92.2 1.7 0.0 4.5 + 2 H pz 0.0 0.0 0.0 0.0 5.7 0.0 + + +------------------------------------------------------------- + Forming the transition density ... done in 0.0 sec +------------------------------------------------------------- +Memory for address arrays ... done +Make address arrays ... done +Memory for buffers ... done +Setting up spin-function prototypes ... (MAXOPEN=4) 2 4 6 done +Trivial cases - DOMO's ... done ( 0.0 MB) +Number of open shells ... 2 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Number of open shells ... 4 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Coupling container construction done +Memory for address arrays ... done +Make address arrays ... done +Memory for buffers ... done +Setting up spin-function prototypes ... (MAXOPEN=4) 0 2 4 6 done +Trivial cases - DOMO's ... done ( 0.0 MB) +Number of open shells ... 0 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Number of open shells ... 2 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Number of open shells ... 4 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Coupling container construction done + +-------------- +CASSCF TIMINGS +-------------- + +Total time ... 4.7 sec +Sum of individual times ... 4.3 sec ( 92.5%) + +Calculation of AO operators + F(Core) operator ... 0.0 sec ( 0.8%) + G(Act) operator ... 0.1 sec ( 1.1%) +Calculation of MO transformed quantities + J(MO) operators ... 1.9 sec ( 40.5%) + AO->MO one electron integrals ... 0.0 sec ( 0.0%) +Configuration interaction steps + CI-setup phase ... 0.2 sec ( 4.0%) + CI-solution phase ... 2.1 sec ( 44.3%) + Generation of densities ... 0.0 sec ( 0.2%) +Orbital improvement steps + Orbital gradient ... 0.0 sec ( 0.1%) + O(1) converger ... 0.1 sec ( 1.2%) +CPCM steps + Total CPCM time ... 0.0 sec ( 0.1%) +Properties ... 0.0 sec ( 0.1%) + SOC integral calculation ... 0.0 sec ( 0.0%) + SSC RMEs (incl. integrals) ... 0.0 sec ( 0.0%) + SOC RMEs ... 0.0 sec ( 0.0%) + +Maximum memory used throughout the entire CASSCF-calculation: 33.4 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +------------------------------------------------------------------------------ + ORCA PROPERTY INTEGRAL CALCULATIONS +------------------------------------------------------------------------------ + +GBWName ... ho-h_cas_aDZ_scanSA.gbw +Number of atoms ... 3 +Number of basis functions ... 47 +Max core memory ... 2000 MB + +Dipole integrals ... YES +Quadrupole integrals ... NO +Linear momentum integrals ... NO +Angular momentum integrals ... YES +Higher moments length integrals ... NO +Higher moments velocity integrals ... NO +Kinetic energy integrals ... NO +GIAO right hand sides ... NO +GIAO dipole derivative integrals ... NO +SOC integrals ... NO +EPR diamagnetic integrals (GIAO) ... NO +EPR gauge integrals ... NO +Field gradient integrals ... NO ( 0 nuclei) +Spin-dipole/Fermi contact integrals ... NO ( 0 nuclei) +Contact density integrals ... NO ( 0 nuclei) +Nucleus-orbit integrals ... NO ( 0 nuclei) +Geometric perturbations ... NO ( 3 nuclei) + +Choice of electric origin ... Center of mass +Position of electric origin ... ( -0.2068, -2.0202, -0.0080) +Choice of magnetic origin ... GIAO +Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) + +Calculating integrals ... Electric Dipole (Length) done ( 0.0 sec) +Calculating integrals ... Angular Momentum (ElOri) done ( 0.0 sec) + +Property integrals calculated in 0.0 sec + +Maximum memory used throughout the entire PROPINT-calculation: 3.7 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + ORCA-CASSCF +------------------------------------------------------------------------------- + +Setting up the integral package ... done + + +========================================== +CASSCF UV, CD spectra and dipole moments +========================================== + +---------------------------------------------------------------------------------------------------- + ABSORPTION SPECTRUM VIA TRANSITION ELECTRIC DIPOLE MOMENTS +---------------------------------------------------------------------------------------------------- + Transition Energy Energy Wavelength fosc(D2) D2 DX DY DZ + (eV) (cm-1) (nm) (au**2) (au) (au) (au) +---------------------------------------------------------------------------------------------------- + 0-1A -> 1-1A 1.095048 8832.2 1132.2 0.000008705 0.00032 0.00000 0.00000 0.01801 + +------------------------------------------------------------------------------------------ + CD SPECTRUM VIA TRANSITION ELECTRIC DIPOLE MOMENTS +------------------------------------------------------------------------------------------ + Transition Energy Energy Wavelength R MX MY MZ + (eV) (cm-1) (nm) (1e40*cgs) (au) (au) (au) +------------------------------------------------------------------------------------------ + 0-1A -> 1-1A 1.095048 8832.2 1132.2 0.00000 -0.44737 -0.07623 0.00000 +Calculating Transition_Moments ... + +-------------- +CASSCF TIMINGS +-------------- + +Total time ... 0.2 sec +Sum of individual times ... 0.1 sec ( 51.9%) + +Calculation of AO operators +Calculation of MO transformed quantities +Configuration interaction steps + CI-setup phase ... 0.1 sec ( 51.9%) +Orbital improvement steps +Properties ... 0.0 sec ( 0.0%) + SOC integral calculation ... 0.0 sec ( 0.0%) + SSC RMEs (incl. integrals) ... 0.0 sec ( 0.0%) + SOC RMEs ... 0.0 sec ( 0.0%) + +Maximum memory used throughout the entire CASSCF-calculation: 33.4 MB + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -75.918165986806 +------------------------- -------------------- + + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) +Two-electron gradient (SHARK) ... done ( 0.0 sec) + +WARNING: THERE ARE 3 CONSTRAINED CARTESIAN COORDINATES + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 O : -0.000441551 0.004974213 0.000000000 + 2 H : -0.000400318 -0.000039252 0.000000000 + 3 H : 0.000841869 -0.004934961 -0.000000000 + +Difference to translation invariance: + : 0.0000000000 0.0000000000 0.0000000000 + +Difference to rotation invariance: + : -0.0000000000 0.0000000000 0.0000091731 + +Norm of the Cartesian gradient ... 0.0070825242 +RMS gradient ... 0.0023608414 +MAX gradient ... 0.0049742134 + +------- +TIMINGS +------- + +Total SCF gradient time .... 0.035 sec + +Densities .... 0.001 sec ( 2.4%) +One electron gradient .... 0.004 sec ( 12.1%) +Two electron gradient .... 0.019 sec ( 54.0%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 11.5 MB +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (2022 redundants) done +Validating the new internal coordinates .... (2022 redundants) done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 3 +Number of internal coordinates .... 6 +Current Energy .... -75.918165987 Eh +Current gradient norm .... 0.007082524 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.450 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.999996180 +Lowest eigenvalues of augmented Hessian: + -0.000000360 0.005958873 0.435323923 56.939679585 250.410242791 +Length of the computed step .... 0.002763956 +The final length of the internal step .... 0.002763956 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0011283803 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0005731026 RMS(Int)= 0.0011282297 +Imposing constraints: + Iter 0: RMS(Cart)= 0.0000012224 RMS(Int)= 0.0000018861 +CONVERGED +done +Storing new coordinates .... done +The predicted energy change is .... -0.000000180 +Previously predicted energy change .... -0.000002670 +Actually observed energy change .... -0.000003194 +Ratio of predicted to observed change .... 1.196048848 +New trust radius .... 0.675000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0000031939 0.0000050000 YES + RMS gradient 0.0001523096 0.0001000000 NO + MAX gradient 0.0003509269 0.0003000000 NO + RMS step 0.0011283803 0.0020000000 YES + MAX step 0.0021549599 0.0040000000 YES + ........................................................ + Max(Bonds) 0.0011 Max(Angles) 0.06 + Max(Dihed) 0.00 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(H 1,O 0) 0.9790 -0.000077 0.0004 0.9794 + 2. B(H 2,O 0) 1.9333 -0.003635 -0.0000 1.9333 C + 3. B(H 2,H 1) 2.1862 -0.001358 0.0011 2.1874 + 4. A(H 1,O 0,H 2) 91.26 0.001179 0.06 91.33 + 5. A(O 0,H 1,H 2) 62.14 -0.001310 -0.06 62.08 + 6. A(O 0,H 2,H 1) 26.59 0.000131 -0.00 26.59 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 8.578 %) +Internal coordinates : 0.000 s ( 0.444 %) +B/P matrices and projection : 0.000 s ( 3.315 %) +Hessian update/contruction : 0.001 s (48.530 %) +Making the step : 0.000 s ( 1.572 %) +Converting the step to Cartesian: 0.000 s ( 1.162 %) +Storing new data : 0.000 s (15.789 %) +Checking convergence : 0.000 s ( 0.308 %) +Final printing : 0.001 s (20.198 %) +Total time : 0.003 s + +Time for energy+gradient : 13.376 s +Time for complete geometry iter : 14.679 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 7 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + O -0.145703 -1.183358 -0.004254 + H 0.823477 -1.042301 -0.004254 + H -0.468342 0.722864 -0.004254 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 O 8.0000 0 15.999 -0.275340 -2.236223 -0.008039 + 1 H 1.0000 0 1.008 1.556146 -1.969664 -0.008039 + 2 H 1.0000 0 1.008 -0.885038 1.366014 -0.008039 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + H 1 0 0 0.979391591715 0.00000000 0.00000000 + H 1 2 0 1.933333316500 91.32573327 0.00000000 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + H 1 0 0 1.850781886207 0.00000000 0.00000000 + H 1 2 0 3.653470493770 91.32573327 0.00000000 + + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021, v3 2022-2024 +------------------------------------------------------------------------------ + + +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 3 +Number of basis functions ... 47 +Number of shells ... 25 +Maximum angular momentum ... 2 +Integral batch strategy ... SHARK/LIBINT Hybrid +RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) +Printlevel ... 1 +Contraction scheme used ... PARTIAL GENERAL contraction +Prescreening option ... SCHWARTZ + Thresh ... 2.500e-11 + Tcut ... 2.500e-12 + Tpresel ... 2.500e-12 +Coulomb Range Separation ... NOT USED +Exchange Range Separation ... NOT USED +Multipole approximations ... NOT USED +Finite Nucleus Model ... NOT USED +CABS basis ... NOT available +Auxiliary Coulomb fitting basis ... NOT available +Auxiliary J/K fitting basis ... NOT available +Auxiliary Correlation fitting basis ... NOT available +Auxiliary 'external' fitting basis ... NOT available + +Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 25 +Save PGC pre-screening integrals ... done ( 0.0 sec) Dimension = 25 +Calculate PGC overlap integrals ... done ( 0.0 sec) Dimension = 19 +Calculating pre-screening integrals (ORCA) ... done ( 0.1 sec) Dimension = 19 +Check shell pair data ... done ( 0.0 sec) +Shell pair information +Shell pair cut-off parameter TPreSel ... 2.5e-12 +Total number of shell pairs ... 325 +Shell pairs after pre-screening ... 325 +Total number of primitive shell pairs ... 505 +Primitive shell pairs kept ... 488 + la=0 lb=0: 136 shell pairs + la=1 lb=0: 112 shell pairs + la=1 lb=1: 28 shell pairs + la=2 lb=0: 32 shell pairs + la=2 lb=1: 14 shell pairs + la=2 lb=2: 3 shell pairs + +Calculating one electron integrals ... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 6.754119850206 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 3.159e-03 +Time for diagonalization ... 0.000 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.001 sec +Total time needed ... 0.005 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit +Diffuse basis detected: some atoms will have their outermost + angular grid increased by 1. + +Total number of grid points ... 13595 +Total number of batches ... 213 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4532 + +--------------------- +SHARK GRID GENERATION +--------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit +Diffuse basis detected: some atoms will have their outermost + angular grid increased by 1. +Steep s-basis detected: some atoms will have their radial + grid points doubled. + +Total number of grid points ... 20156 +Total number of batches ... 317 +Average number of points per batch ... 63 +Average number of grid points per atom ... 6719 +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 0.3 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 11.4 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +Occupation numbers will be reassigned to an Aufbau configuration + **** ENERGY FILE WAS UPDATED (ho-h_cas_aDZ_scanSA.en.tmp) **** +Finished Guess after 0.3 sec +Maximum memory used throughout the entire GUESS-calculation: 3.6 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + ORCA-CASSCF +------------------------------------------------------------------------------- + +Setting up the integral package ... Building the CAS space ... done (35 configurations for Mult=3) +Building the CAS space ... done (45 configurations for Mult=1) + +SYSTEM-SPECIFIC SETTINGS: +Number of active electrons ... 6 +Number of active orbitals ... 5 +Total number of electrons ... 10 +Total number of orbitals ... 41 + +Determined orbital ranges: + Internal 0 - 1 ( 2 orbitals) + Active 2 - 6 ( 5 orbitals) + External 7 - 40 ( 34 orbitals) +Number of rotation parameters ... 248 + +CI-STEP: +CI strategy ... General CI +Number of multiplicity blocks ... 2 +BLOCK 0 WEIGHT= 0.5000 + Multiplicity ... 3 + #(Configurations) ... 35 + #(CSFs) ... 45 + #(Roots) ... 1 + ROOT=0 WEIGHT= 0.500000 + +BLOCK 1 WEIGHT= 0.5000 + Multiplicity ... 1 + #(Configurations) ... 45 + #(CSFs) ... 50 + #(Roots) ... 2 + ROOT=0 WEIGHT= 0.250000 + ROOT=1 WEIGHT= 0.250000 + + PrintLevel ... 1 + N(GuessMat) ... 2048 + MaxDim(CI) ... 10 + MaxIter(CI) ... 64 + Energy Tolerance CI ... 2.50e-09 + Residual Tolerance CI ... 2.50e-09 + Shift(CI) ... 1.00e-04 + +INTEGRAL-TRANSFORMATION-STEP: + Algorithm ... EXACT + +ORBITAL-IMPROVEMENT-STEP: + Algorithm ... SuperCI(PT) + Default Parametrization ... CAYLEY + Act-Act rotations ... depends on algorithm used + + Note: SuperCI(PT) will ignore FreezeIE, FreezeAct and FreezeGrad. In general Default settings are encouraged. + In conjunction with ShiftUp, ShiftDn or GradScaling the performance of SuperCI(PT) is less optimal. + + MaxRot ... 2.00e-01 + Max. no of vectors (DIIS) ... 15 + DThresh (cut-off) metric ... 1.00e-06 + Switch step at gradient ... 3.00e-02 + Switch step at iteration ... 50 + Switch step to ... SuperCI(PT) + +SCF-SETTINGS: + Incremental ... on + RIJCOSX approximation ... off + RI-JK approximation ... off + AO integral handling ... DIRECT + Integral Neglect Thresh ... 2.50e-11 + Primitive cutoff TCut ... 2.50e-12 + Energy convergence tolerance ... 2.50e-08 + Orbital gradient convergence ... 2.50e-04 + Max. number of iterations ... 75 + + +FINAL ORBITALS: + Active Orbitals ... natural + Internal Orbitals ... canonical + External Orbitals ... canonical + +------------------ +CAS-SCF ITERATIONS +------------------ + + +MACRO-ITERATION 1: + --- Inactive Energy E0 = -64.09858828 Eh +CI-ITERATION 0: + -75.910727253 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.945721801 0.000000000000 ( 0.00) + -75.905485949 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + + <<<<<<<<<<<<<<<<<>>>>>>>>>>>>>>>>> + +BLOCK 0 MULT= 3 NROOTS= 1 +ROOT 0: E= -75.9107272530 Eh + 0.96638 [ 34]: 22110 + 0.01989 [ 29]: 21120 + 0.01077 [ 3]: 02112 + +BLOCK 1 MULT= 1 NROOTS= 2 +ROOT 0: E= -75.9457218013 Eh + 0.49350 [ 38]: 21210 + 0.44611 [ 44]: 22200 + 0.04616 [ 31]: 20220 + 0.00554 [ 2]: 01212 + 0.00473 [ 7]: 02202 +ROOT 1: E= -75.9054859490 Eh 1.095 eV 8830.7 cm**-1 + 0.95601 [ 43]: 22110 + 0.03069 [ 36]: 21120 + 0.01070 [ 5]: 02112 + + <<<<<<<<<<<<<<<<<>>>>>>>>>>>>>>>>> + + E(CAS)= -75.918165564 Eh DE= 0.000000e+00 + --- Energy gap subspaces: Ext-Act = -0.618 Act-Int = 0.375 + N(occ)= 1.97544 1.83237 1.24978 0.91747 0.02495 + ||g|| = 6.587138e-03 Max(G)= 6.181510e-03 Rot=6,0 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.000360416 Max(X)(6,1) = 0.000224654 + --- SFit(Active Orbitals) + +MACRO-ITERATION 2: + --- Inactive Energy E0 = -64.09846061 Eh +CI-ITERATION 0: + -75.910727173 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.945723832 0.000000000000 ( 0.00) + -75.905486387 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.918166141 Eh DE= -5.774101e-07 + --- Energy gap subspaces: Ext-Act = -0.618 Act-Int = 0.375 + N(occ)= 1.97544 1.83237 1.24978 0.91747 0.02494 + ||g|| = 6.320519e-04 Max(G)= 3.157966e-04 Rot=6,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.000218140 Max(X)(2,1) = -0.000190051 + --- SFit(Active Orbitals) + +MACRO-ITERATION 3: + --- Inactive Energy E0 = -64.09869626 Eh +CI-ITERATION 0: + -75.910727445 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.945723116 0.000000000000 ( 0.00) + -75.905486664 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.918166168 Eh DE= -2.612163e-08 + --- Energy gap subspaces: Ext-Act = -0.618 Act-Int = 0.375 + N(occ)= 1.97544 1.83237 1.24978 0.91747 0.02494 + ||g|| = 3.710267e-04 Max(G)= 2.356307e-04 Rot=6,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.000149772 Max(X)(2,1) = -0.000123223 + --- SFit(Active Orbitals) + +MACRO-ITERATION 4: + --- Inactive Energy E0 = -64.09891132 Eh +CI-ITERATION 0: + -75.910727516 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.945722820 0.000000000000 ( 0.00) + -75.905486880 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.918166183 Eh DE= -1.536958e-08 + --- Energy gap subspaces: Ext-Act = -0.618 Act-Int = 0.375 + N(occ)= 1.97544 1.83237 1.24978 0.91747 0.02495 + ||g|| = 1.925162e-04 Max(G)= 1.230938e-04 Rot=6,1 + ---- THE CAS-SCF ENERGY HAS CONVERGED ---- + ---- THE CAS-SCF GRADIENT HAS CONVERGED ---- + --- FINALIZING ORBITALS --- + ---- DOING ONE FINAL ITERATION FOR PRINTING ---- + --- Canonicalize Internal Space + --- Canonicalize External Space + +MACRO-ITERATION 5: + --- Inactive Energy E0 = -64.09891132 Eh + --- All densities will be recomputed +CI-ITERATION 0: + -75.910727516 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.945722820 0.000000000000 ( 0.00) + -75.905486880 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.918166183 Eh DE= -2.839329e-11 + --- Energy gap subspaces: Ext-Act = -0.618 Act-Int = 0.375 + N(occ)= 1.97544 1.83237 1.24978 0.91747 0.02495 + ||g|| = 1.925162e-04 Max(G)= -1.230918e-04 Rot=6,1 +-------------- +CASSCF RESULTS +-------------- + +Final CASSCF energy : -75.918166183 Eh -2065.8383 eV + + +--------------------------------------------- +CAS-SCF STATES FOR BLOCK 0 MULT= 3 NROOTS= 1 +--------------------------------------------- + +ROOT 0: E= -75.9107275156 Eh + 0.96638 [ 34]: 22110 + 0.01989 [ 29]: 21120 + 0.01077 [ 3]: 02112 + + +--------------------------------------------- +CAS-SCF STATES FOR BLOCK 1 MULT= 1 NROOTS= 2 +--------------------------------------------- + +ROOT 0: E= -75.9457228204 Eh + 0.49350 [ 38]: 21210 + 0.44611 [ 44]: 22200 + 0.04616 [ 31]: 20220 + 0.00554 [ 2]: 01212 + 0.00473 [ 7]: 02202 +ROOT 1: E= -75.9054868803 Eh 1.095 eV 8830.8 cm**-1 + 0.95601 [ 43]: 22110 + 0.03069 [ 36]: 21120 + 0.01070 [ 5]: 02112 + + +----------------------------- +SA-CASSCF TRANSITION ENERGIES +------------------------------ + +LOWEST ROOT (ROOT 0 ,MULT 1) = -75.945722820 Eh -2066.588 eV + +STATE ROOT MULT DE/a.u. DE/eV DE/cm**-1 + 1: 0 3 0.034995 0.952 7680.6 + 2: 1 1 0.040236 1.095 8830.8 + + +-------------- +DENSITY MATRIX +-------------- + + 0 1 2 3 4 + 0 1.975436 0.000000 -0.000000 0.000000 0.000000 + 1 0.000000 1.832367 -0.000000 -0.000000 -0.000000 + 2 -0.000000 -0.000000 1.249782 -0.000000 -0.000000 + 3 0.000000 -0.000000 -0.000000 0.917469 0.000000 + 4 0.000000 -0.000000 -0.000000 0.000000 0.024946 +Trace of the electron density: 6.000000 +Extracting Spin-Density from 2-RDM (MULT=3) ... done +Extracting Spin-Density from 2-RDM (MULT=1) ... done + +------------------- +SPIN-DENSITY MATRIX +------------------- + + 0 1 2 3 4 + 0 0.000367 -0.000080 0.000000 0.000975 0.018467 + 1 -0.000080 0.010521 0.000000 -0.070294 0.002424 + 2 0.000000 0.000000 0.499030 0.000000 -0.000000 + 3 0.000975 -0.070294 0.000000 0.489418 0.001576 + 4 0.018467 0.002424 -0.000000 0.001576 0.000663 +Trace of the spin density: 1.000000 + +----------------- +ENERGY COMPONENTS +----------------- + +One electron energy : -117.802128045 Eh -3205.5589 eV +Two electron energy : 35.129842012 Eh 955.9316 eV +Nuclear repulsion energy : 6.754119850 Eh 183.7889 eV + ---------------- + -75.918166183 + +Kinetic energy : 75.868656818 Eh 2064.4911 eV +Potential energy : -151.786823001 Eh -4130.3294 eV +Virial ratio : -2.000652567 + ---------------- + -75.918166183 + +Core energy : -64.098911316 Eh -1744.2201 eV + + +---------------------------- +LOEWDIN REDUCED ACTIVE MOs +---------------------------- + + 0 1 2 3 4 5 + -20.63838 -1.17715 -0.80195 -0.50541 -0.33117 -0.12842 + 2.00000 2.00000 1.97544 1.83237 1.24978 0.91747 + -------- -------- -------- -------- -------- -------- + 0 O s 99.5 74.7 2.5 0.0 0.0 2.2 + 0 O pz 0.0 0.0 0.0 0.0 93.6 0.0 + 0 O px 0.0 8.6 62.0 2.2 0.0 0.4 + 0 O py 0.0 0.5 1.7 81.8 0.0 13.1 + 1 H s 0.1 4.3 29.4 0.0 0.0 1.6 + 1 H pz 0.0 0.0 0.0 0.0 6.0 0.0 + 1 H px 0.4 9.1 2.5 0.2 0.0 0.3 + 1 H py 0.0 0.3 0.0 6.2 0.0 0.5 + 2 H s 0.0 0.6 0.1 8.4 0.0 77.5 + + 6 7 8 9 10 11 + 0.67544 0.05756 0.08631 0.18763 0.19165 0.23855 + 0.02495 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 O s 6.7 0.4 0.9 2.4 0.0 3.1 + 0 O pz 0.0 0.0 0.0 0.0 90.7 0.0 + 0 O px 40.1 0.5 2.3 54.9 0.0 28.9 + 0 O py 0.7 3.6 0.4 31.6 0.0 49.6 + 0 O dx2y2 5.2 0.0 0.1 0.3 0.0 3.3 + 1 H s 33.8 90.7 1.8 2.0 0.0 3.6 + 1 H px 10.1 1.5 0.0 0.5 0.0 0.7 + 2 H s 0.2 2.9 92.2 1.7 0.0 4.5 + 2 H pz 0.0 0.0 0.0 0.0 5.7 0.0 + + +------------------------------------------------------------- + Forming the transition density ... done in 0.0 sec +------------------------------------------------------------- +Memory for address arrays ... done +Make address arrays ... done +Memory for buffers ... done +Setting up spin-function prototypes ... (MAXOPEN=4) 2 4 6 done +Trivial cases - DOMO's ... done ( 0.0 MB) +Number of open shells ... 2 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Number of open shells ... 4 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Coupling container construction done +Memory for address arrays ... done +Make address arrays ... done +Memory for buffers ... done +Setting up spin-function prototypes ... (MAXOPEN=4) 0 2 4 6 done +Trivial cases - DOMO's ... done ( 0.0 MB) +Number of open shells ... 0 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Number of open shells ... 2 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Number of open shells ... 4 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Coupling container construction done + +-------------- +CASSCF TIMINGS +-------------- + +Total time ... 3.0 sec +Sum of individual times ... 2.7 sec ( 88.1%) + +Calculation of AO operators + F(Core) operator ... 0.0 sec ( 1.2%) + G(Act) operator ... 0.1 sec ( 2.3%) +Calculation of MO transformed quantities + J(MO) operators ... 1.2 sec ( 39.6%) + AO->MO one electron integrals ... 0.0 sec ( 0.0%) +Configuration interaction steps + CI-setup phase ... 0.2 sec ( 6.3%) + CI-solution phase ... 1.1 sec ( 37.6%) + Generation of densities ... 0.0 sec ( 0.3%) +Orbital improvement steps + Orbital gradient ... 0.0 sec ( 0.1%) + O(1) converger ... 0.0 sec ( 0.3%) +CPCM steps + Total CPCM time ... 0.0 sec ( 0.1%) +Properties ... 0.0 sec ( 0.2%) + SOC integral calculation ... 0.0 sec ( 0.0%) + SSC RMEs (incl. integrals) ... 0.0 sec ( 0.0%) + SOC RMEs ... 0.0 sec ( 0.0%) + +Maximum memory used throughout the entire CASSCF-calculation: 33.5 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +------------------------------------------------------------------------------ + ORCA PROPERTY INTEGRAL CALCULATIONS +------------------------------------------------------------------------------ + +GBWName ... ho-h_cas_aDZ_scanSA.gbw +Number of atoms ... 3 +Number of basis functions ... 47 +Max core memory ... 2000 MB + +Dipole integrals ... YES +Quadrupole integrals ... NO +Linear momentum integrals ... NO +Angular momentum integrals ... YES +Higher moments length integrals ... NO +Higher moments velocity integrals ... NO +Kinetic energy integrals ... NO +GIAO right hand sides ... NO +GIAO dipole derivative integrals ... NO +SOC integrals ... NO +EPR diamagnetic integrals (GIAO) ... NO +EPR gauge integrals ... NO +Field gradient integrals ... NO ( 0 nuclei) +Spin-dipole/Fermi contact integrals ... NO ( 0 nuclei) +Contact density integrals ... NO ( 0 nuclei) +Nucleus-orbit integrals ... NO ( 0 nuclei) +Geometric perturbations ... NO ( 3 nuclei) + +Choice of electric origin ... Center of mass +Position of electric origin ... ( -0.2070, -2.0198, -0.0080) +Choice of magnetic origin ... GIAO +Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) + +Calculating integrals ... Electric Dipole (Length) done ( 0.0 sec) +Calculating integrals ... Angular Momentum (ElOri) done ( 0.0 sec) + +Property integrals calculated in 0.0 sec + +Maximum memory used throughout the entire PROPINT-calculation: 3.7 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + ORCA-CASSCF +------------------------------------------------------------------------------- + +Setting up the integral package ... done + + +========================================== +CASSCF UV, CD spectra and dipole moments +========================================== + +---------------------------------------------------------------------------------------------------- + ABSORPTION SPECTRUM VIA TRANSITION ELECTRIC DIPOLE MOMENTS +---------------------------------------------------------------------------------------------------- + Transition Energy Energy Wavelength fosc(D2) D2 DX DY DZ + (eV) (cm-1) (nm) (au**2) (au) (au) (au) +---------------------------------------------------------------------------------------------------- + 0-1A -> 1-1A 1.094876 8830.8 1132.4 0.000008624 0.00032 -0.00000 0.00000 0.01793 + +------------------------------------------------------------------------------------------ + CD SPECTRUM VIA TRANSITION ELECTRIC DIPOLE MOMENTS +------------------------------------------------------------------------------------------ + Transition Energy Energy Wavelength R MX MY MZ + (eV) (cm-1) (nm) (1e40*cgs) (au) (au) (au) +------------------------------------------------------------------------------------------ + 0-1A -> 1-1A 1.094876 8830.8 1132.4 -0.00000 -0.44742 -0.07590 0.00000 +Calculating Transition_Moments ... + +-------------- +CASSCF TIMINGS +-------------- + +Total time ... 5.4 sec +Sum of individual times ... 0.1 sec ( 2.6%) + +Calculation of AO operators +Calculation of MO transformed quantities +Configuration interaction steps + CI-setup phase ... 0.1 sec ( 2.6%) +Orbital improvement steps + +Maximum memory used throughout the entire CASSCF-calculation: 33.6 MB + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -75.918166182993 +------------------------- -------------------- + + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) +Two-electron gradient (SHARK) ... done ( 0.0 sec) + +WARNING: THERE ARE 3 CONSTRAINED CARTESIAN COORDINATES + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 O : -0.000841220 0.004934382 0.000000000 + 2 H : 0.000005547 -0.000001760 0.000000000 + 3 H : 0.000835672 -0.004932622 -0.000000000 + +Difference to translation invariance: + : 0.0000000000 0.0000000000 0.0000000000 + +Difference to rotation invariance: + : -0.0000000000 0.0000000000 -0.0000075824 + +Norm of the Cartesian gradient ... 0.0070770700 +RMS gradient ... 0.0023590233 +MAX gradient ... 0.0049343822 + +------- +TIMINGS +------- + +Total SCF gradient time .... 0.026 sec + +Densities .... 0.001 sec ( 3.4%) +One electron gradient .... 0.004 sec ( 16.5%) +Two electron gradient .... 0.020 sec ( 75.7%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 11.5 MB +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (2022 redundants) done +Validating the new internal coordinates .... (2022 redundants) done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 3 +Number of internal coordinates .... 6 +Current Energy .... -75.918166183 Eh +Current gradient norm .... 0.007077070 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.675 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.999999970 +Lowest eigenvalues of augmented Hessian: + -0.000000000 0.006072617 0.437255759 45.927763422 228.636793375 +Length of the computed step .... 0.000244157 +The final length of the internal step .... 0.000244157 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0000996766 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0000521158 RMS(Int)= 0.0000996759 +Imposing constraints: + Iter 0: RMS(Cart)= 0.0000000332 RMS(Int)= 0.0000000512 +CONVERGED +done +Storing new coordinates .... done +The predicted energy change is .... -0.000000000 +Previously predicted energy change .... -0.000000180 +Actually observed energy change .... -0.000000196 +Ratio of predicted to observed change .... 1.089655300 +New trust radius .... 0.700000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0000001962 0.0000050000 YES + RMS gradient 0.0000021687 0.0001000000 YES + MAX gradient 0.0000047966 0.0003000000 YES + RMS step 0.0000996766 0.0020000000 YES + MAX step 0.0001923224 0.0040000000 YES + ........................................................ + Max(Bonds) 0.0001 Max(Angles) 0.01 + Max(Dihed) 0.00 Max(Improp) 0.00 + --------------------------------------------------------------------- + + ***********************HURRAY******************** + *** THE OPTIMIZATION HAS CONVERGED *** + ************************************************* + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + + --- Optimized Parameters --- + (Angstroem and degrees) + + Definition OldVal dE/dq Step FinalVal + ---------------------------------------------------------------------------- + 1. B(H 1,O 0) 0.9794 0.000283 -0.0000 0.9794 + 2. B(H 2,O 0) 1.9333 -0.003665 0.0000 1.9333 C + 3. B(H 2,H 1) 2.1874 -0.001307 -0.0001 2.1873 + 4. A(H 1,O 0,H 2) 91.33 0.001124 -0.01 91.32 + 5. A(O 0,H 1,H 2) 62.08 -0.001345 0.01 62.09 + 6. A(O 0,H 2,H 1) 26.59 0.000222 0.00 26.59 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 9.836 %) +Internal coordinates : 0.000 s ( 1.161 %) +B/P matrices and projection : 0.000 s ( 3.210 %) +Hessian update/contruction : 0.001 s (44.160 %) +Making the step : 0.000 s ( 1.332 %) +Converting the step to Cartesian: 0.000 s ( 0.888 %) +Storing new data : 0.000 s (16.530 %) +Checking convergence : 0.000 s ( 0.307 %) +Final printing : 0.001 s (22.473 %) +Total time : 0.003 s + ******************************************************* + *** FINAL ENERGY EVALUATION AT THE STATIONARY POINT *** + *** (AFTER 7 CYCLES) *** + ******************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + O -0.145712 -1.183390 -0.004254 + H 0.823450 -1.042244 -0.004254 + H -0.468307 0.722839 -0.004254 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 O 8.0000 0 15.999 -0.275355 -2.236284 -0.008039 + 1 H 1.0000 0 1.008 1.556096 -1.969557 -0.008039 + 2 H 1.0000 0 1.008 -0.884972 1.365968 -0.008039 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + H 1 0 0 0.979386313739 0.00000000 0.00000000 + H 1 2 0 1.933333362771 91.31914262 0.00000000 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + H 1 0 0 1.850771912278 0.00000000 0.00000000 + H 1 2 0 3.653470581211 91.31914262 0.00000000 + +--------------------- +BASIS SET INFORMATION +--------------------- +There are 2 groups of distinct atoms + + Group 1 Type O : 18s5p2d contracted to 4s3p2d pattern {8811/311/11} + Group 2 Type H : 5s2p contracted to 3s2p pattern {311/11} + +Atom 0O basis set group => 1 +Atom 1H basis set group => 2 +Atom 2H basis set group => 2 + +------------------------- +BASIS SET IN INPUT FORMAT +------------------------- + + # Basis set for element : H + NewGTO H + S 3 + 1 13.0100000000 0.0334987264 + 2 1.9620000000 0.2348008012 + 3 0.4446000000 0.8136829579 + S 1 + 1 0.1220000000 1.0000000000 + S 1 + 1 0.0297400000 1.0000000000 + P 1 + 1 0.7270000000 1.0000000000 + P 1 + 1 0.1410000000 1.0000000000 + end; + + # Basis set for element : O + NewGTO O + S 8 + 1 11720.0000000000 0.0007096459 + 2 1759.0000000000 0.0054672723 + 3 400.8000000000 0.0278231186 + 4 113.7000000000 0.1047477397 + 5 37.0300000000 0.2829208464 + 6 13.2700000000 0.4484952387 + 7 5.0250000000 0.2708168852 + 8 1.0130000000 0.0154502916 + S 8 + 1 11720.0000000000 -0.0003144434 + 2 1759.0000000000 -0.0024821377 + 3 400.8000000000 -0.0123163554 + 4 113.7000000000 -0.0505389173 + 5 37.0300000000 -0.1393849033 + 6 13.2700000000 -0.3250774948 + 7 5.0250000000 -0.2298483076 + 8 1.0130000000 1.0953793468 + S 1 + 1 0.3023000000 1.0000000000 + S 1 + 1 0.0789600000 1.0000000000 + P 3 + 1 17.7000000000 0.0626791663 + 2 3.8540000000 0.3335365659 + 3 1.0460000000 0.7412396416 + P 1 + 1 0.2753000000 1.0000000000 + P 1 + 1 0.0685600000 1.0000000000 + D 1 + 1 1.1850000000 1.0000000000 + D 1 + 1 0.3320000000 1.0000000000 + end; + + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA STARTUP CALCULATIONS +------------------------------------------------------------------------------ +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021, v3 2022-2024 +------------------------------------------------------------------------------ + + +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 3 +Number of basis functions ... 47 +Number of shells ... 25 +Maximum angular momentum ... 2 +Integral batch strategy ... SHARK/LIBINT Hybrid +RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) +Printlevel ... 1 +Contraction scheme used ... PARTIAL GENERAL contraction +Prescreening option ... SCHWARTZ + Thresh ... 2.500e-11 + Tcut ... 2.500e-12 + Tpresel ... 2.500e-12 +Coulomb Range Separation ... NOT USED +Exchange Range Separation ... NOT USED +Multipole approximations ... NOT USED +Finite Nucleus Model ... NOT USED +CABS basis ... NOT available +Auxiliary Coulomb fitting basis ... NOT available +Auxiliary J/K fitting basis ... NOT available +Auxiliary Correlation fitting basis ... NOT available +Auxiliary 'external' fitting basis ... NOT available + +Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 25 +Save PGC pre-screening integrals ... done ( 0.0 sec) Dimension = 25 +Calculate PGC overlap integrals ... done ( 0.0 sec) Dimension = 19 +Calculating pre-screening integrals (ORCA) ... done ( 0.1 sec) Dimension = 19 +Check shell pair data ... done ( 0.0 sec) +Shell pair information +Shell pair cut-off parameter TPreSel ... 2.5e-12 +Total number of shell pairs ... 325 +Shell pairs after pre-screening ... 325 +Total number of primitive shell pairs ... 505 +Primitive shell pairs kept ... 488 + la=0 lb=0: 136 shell pairs + la=1 lb=0: 112 shell pairs + la=1 lb=1: 28 shell pairs + la=2 lb=0: 32 shell pairs + la=2 lb=1: 14 shell pairs + la=2 lb=2: 3 shell pairs + +Calculating one electron integrals ... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 6.754154371420 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 3.159e-03 +Time for diagonalization ... 0.000 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.001 sec +Total time needed ... 0.005 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit +Diffuse basis detected: some atoms will have their outermost + angular grid increased by 1. + +Total number of grid points ... 13595 +Total number of batches ... 213 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4532 + +--------------------- +SHARK GRID GENERATION +--------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit +Diffuse basis detected: some atoms will have their outermost + angular grid increased by 1. +Steep s-basis detected: some atoms will have their radial + grid points doubled. + +Total number of grid points ... 20155 +Total number of batches ... 317 +Average number of points per batch ... 63 +Average number of grid points per atom ... 6718 +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 0.3 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 11.4 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + ORCA GUESS + Start orbitals & Density for SCF / CASSCF +------------------------------------------------------------------------------- + +------------ +SCF SETTINGS +------------ +Hamiltonian: + Ab initio Hamiltonian Method .... Hartree-Fock(GTOs) + + +General Settings: + Integral files IntName .... ho-h_cas_aDZ_scanSA + Hartree-Fock type HFTyp .... CASSCF + Total Charge Charge .... 0 + Multiplicity Mult .... 1 + Number of Electrons NEL .... 10 + Basis Dimension Dim .... 41 + Nuclear Repulsion ENuc .... 6.7541543714 Eh + +--------------------- +INITIAL GUESS: MOREAD +--------------------- +Guess MOs are being read from file: ho-h_cas_aDZ_scanSA.gbw +Input Geometry matches current geometry (good) +Input basis set matches current basis set (good) +Occupation numbers will be reassigned to an Aufbau configuration +MOs were renormalized +Gram-Schmidt orthogonalization of all MOs with pivot on actives + ------------------ + INITIAL GUESS DONE ( 0.0 sec) + ------------------ + **** ENERGY FILE WAS UPDATED (ho-h_cas_aDZ_scanSA.en.tmp) **** +Finished Guess after 0.3 sec +Maximum memory used throughout the entire GUESS-calculation: 3.6 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + ORCA-CASSCF +------------------------------------------------------------------------------- + +Setting up the integral package ... Building the CAS space ... done (35 configurations for Mult=3) +Building the CAS space ... done (45 configurations for Mult=1) + +SYSTEM-SPECIFIC SETTINGS: +Number of active electrons ... 6 +Number of active orbitals ... 5 +Total number of electrons ... 10 +Total number of orbitals ... 41 + +Determined orbital ranges: + Internal 0 - 1 ( 2 orbitals) + Active 2 - 6 ( 5 orbitals) + External 7 - 40 ( 34 orbitals) +Number of rotation parameters ... 248 + +CI-STEP: +CI strategy ... General CI +Number of multiplicity blocks ... 2 +BLOCK 0 WEIGHT= 0.5000 + Multiplicity ... 3 + #(Configurations) ... 35 + #(CSFs) ... 45 + #(Roots) ... 1 + ROOT=0 WEIGHT= 0.500000 + +BLOCK 1 WEIGHT= 0.5000 + Multiplicity ... 1 + #(Configurations) ... 45 + #(CSFs) ... 50 + #(Roots) ... 2 + ROOT=0 WEIGHT= 0.250000 + ROOT=1 WEIGHT= 0.250000 + + PrintLevel ... 1 + N(GuessMat) ... 2048 + MaxDim(CI) ... 10 + MaxIter(CI) ... 64 + Energy Tolerance CI ... 2.50e-09 + Residual Tolerance CI ... 2.50e-09 + Shift(CI) ... 1.00e-04 + +INTEGRAL-TRANSFORMATION-STEP: + Algorithm ... EXACT + +ORBITAL-IMPROVEMENT-STEP: + Algorithm ... SuperCI(PT) + Default Parametrization ... CAYLEY + Act-Act rotations ... depends on algorithm used + + Note: SuperCI(PT) will ignore FreezeIE, FreezeAct and FreezeGrad. In general Default settings are encouraged. + In conjunction with ShiftUp, ShiftDn or GradScaling the performance of SuperCI(PT) is less optimal. + + MaxRot ... 2.00e-01 + Max. no of vectors (DIIS) ... 15 + DThresh (cut-off) metric ... 1.00e-06 + Switch step at gradient ... 3.00e-02 + Switch step at iteration ... 50 + Switch step to ... SuperCI(PT) + +SCF-SETTINGS: + Incremental ... on + RIJCOSX approximation ... off + RI-JK approximation ... off + AO integral handling ... DIRECT + Integral Neglect Thresh ... 2.50e-11 + Primitive cutoff TCut ... 2.50e-12 + Energy convergence tolerance ... 2.50e-08 + Orbital gradient convergence ... 2.50e-04 + Max. number of iterations ... 75 + + +FINAL ORBITALS: + Active Orbitals ... natural + Internal Orbitals ... canonical + External Orbitals ... canonical + +------------------ +CAS-SCF ITERATIONS +------------------ + + +MACRO-ITERATION 1: + --- Inactive Energy E0 = -64.09888281 Eh +CI-ITERATION 0: + -75.910727409 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.945723186 0.000000000000 ( 0.00) + -75.905486729 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + + <<<<<<<<<<<<<<<<<>>>>>>>>>>>>>>>>> + +BLOCK 0 MULT= 3 NROOTS= 1 +ROOT 0: E= -75.9107274085 Eh + 0.96638 [ 34]: 22110 + 0.01989 [ 29]: 21120 + 0.01077 [ 3]: 02112 + +BLOCK 1 MULT= 1 NROOTS= 2 +ROOT 0: E= -75.9457231857 Eh + 0.49350 [ 38]: 21210 + 0.44611 [ 44]: 22200 + 0.04616 [ 31]: 20220 + 0.00554 [ 2]: 01212 + 0.00473 [ 7]: 02202 +ROOT 1: E= -75.9054867293 Eh 1.095 eV 8830.9 cm**-1 + 0.95601 [ 43]: 22110 + 0.03069 [ 36]: 21120 + 0.01070 [ 5]: 02112 + + <<<<<<<<<<<<<<<<<>>>>>>>>>>>>>>>>> + + E(CAS)= -75.918166183 Eh DE= 0.000000e+00 + --- Energy gap subspaces: Ext-Act = -0.618 Act-Int = 0.375 + N(occ)= 1.97544 1.83237 1.24978 0.91747 0.02495 + ||g|| = 2.050111e-04 Max(G)= -1.117844e-04 Rot=6,1 + ---- THE CAS-SCF GRADIENT HAS CONVERGED ---- + --- FINALIZING ORBITALS --- + ---- DOING ONE FINAL ITERATION FOR PRINTING ---- + --- Canonicalize Internal Space + --- Canonicalize External Space + +MACRO-ITERATION 2: + --- Inactive Energy E0 = -64.09888281 Eh + --- All densities will be recomputed +CI-ITERATION 0: + -75.910727409 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.945723186 0.000000000000 ( 0.00) + -75.905486729 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.918166183 Eh DE= 2.842171e-14 + --- Energy gap subspaces: Ext-Act = -0.618 Act-Int = 0.375 + N(occ)= 1.97544 1.83237 1.24978 0.91747 0.02495 + ||g|| = 2.050111e-04 Max(G)= 1.117846e-04 Rot=6,1 +-------------- +CASSCF RESULTS +-------------- + +Final CASSCF energy : -75.918166183 Eh -2065.8383 eV + +---------------- +ORBITAL ENERGIES +---------------- + + NO OCC E(Eh) E(eV) + 0 2.0000 -20.638383 -561.5990 + 1 2.0000 -1.177153 -32.0320 + 2 1.9754 -0.801957 -21.8224 + 3 1.8324 -0.505407 -13.7528 + 4 1.2498 -0.331168 -9.0115 + 5 0.9175 -0.128424 -3.4946 + 6 0.0249 0.675449 18.3799 + 7 0.0000 0.057560 1.5663 + 8 0.0000 0.086312 2.3487 + 9 0.0000 0.187635 5.1058 + 10 0.0000 0.191654 5.2152 + 11 0.0000 0.238548 6.4912 + 12 0.0000 0.294825 8.0226 + 13 0.0000 0.325481 8.8568 + 14 0.0000 0.353331 9.6146 + 15 0.0000 0.390822 10.6348 + 16 0.0000 0.467699 12.7267 + 17 0.0000 0.477267 12.9871 + 18 0.0000 0.494269 13.4497 + 19 0.0000 0.777944 21.1689 + 20 0.0000 0.906341 24.6628 + 21 0.0000 1.029284 28.0082 + 22 0.0000 1.091038 29.6887 + 23 0.0000 1.105113 30.0717 + 24 0.0000 1.140935 31.0464 + 25 0.0000 1.245441 33.8902 + 26 0.0000 1.390180 37.8287 + 27 0.0000 1.449798 39.4510 + 28 0.0000 1.635237 44.4971 + 29 0.0000 1.835424 49.9444 + 30 0.0000 1.843192 50.1558 + 31 0.0000 1.988067 54.0981 + 32 0.0000 2.016561 54.8734 + 33 0.0000 2.264287 61.6144 + 34 0.0000 2.422489 65.9193 + 35 0.0000 2.787925 75.8633 + 36 0.0000 3.561953 96.9257 + 37 0.0000 3.636092 98.9431 + 38 0.0000 3.651237 99.3552 + 39 0.0000 3.689865 100.4063 + 40 0.0000 4.080809 111.0445 + + +--------------------------------------------- +CAS-SCF STATES FOR BLOCK 0 MULT= 3 NROOTS= 1 +--------------------------------------------- + +ROOT 0: E= -75.9107274085 Eh + 0.96638 [ 34]: 22110 + 0.01989 [ 29]: 21120 + 0.01077 [ 3]: 02112 + + +--------------------------------------------- +CAS-SCF STATES FOR BLOCK 1 MULT= 1 NROOTS= 2 +--------------------------------------------- + +ROOT 0: E= -75.9457231857 Eh + 0.49350 [ 38]: 21210 + 0.44612 [ 44]: 22200 + 0.04616 [ 31]: 20220 + 0.00554 [ 2]: 01212 + 0.00473 [ 7]: 02202 +ROOT 1: E= -75.9054867293 Eh 1.095 eV 8830.9 cm**-1 + 0.95601 [ 43]: 22110 + 0.03069 [ 36]: 21120 + 0.01070 [ 5]: 02112 + + +----------------------------- +SA-CASSCF TRANSITION ENERGIES +------------------------------ + +LOWEST ROOT (ROOT 0 ,MULT 1) = -75.945723186 Eh -2066.588 eV + +STATE ROOT MULT DE/a.u. DE/eV DE/cm**-1 + 1: 0 3 0.034996 0.952 7680.7 + 2: 1 1 0.040236 1.095 8830.9 + + +-------------- +DENSITY MATRIX +-------------- + + 0 1 2 3 4 + 0 1.975436 0.000000 0.000000 0.000000 -0.000000 + 1 0.000000 1.832368 -0.000000 -0.000000 0.000000 + 2 0.000000 -0.000000 1.249782 -0.000000 -0.000000 + 3 0.000000 -0.000000 -0.000000 0.917469 0.000000 + 4 -0.000000 0.000000 -0.000000 0.000000 0.024945 +Trace of the electron density: 6.000000 +Extracting Spin-Density from 2-RDM (MULT=3) ... done +Extracting Spin-Density from 2-RDM (MULT=1) ... done + +------------------- +SPIN-DENSITY MATRIX +------------------- + + 0 1 2 3 4 + 0 0.000367 0.000080 0.000000 -0.000975 0.018466 + 1 0.000080 0.010521 0.000000 -0.070294 -0.002424 + 2 0.000000 0.000000 0.499030 0.000000 -0.000000 + 3 -0.000975 -0.070294 0.000000 0.489418 -0.001576 + 4 0.018466 -0.002424 -0.000000 -0.001576 0.000663 +Trace of the spin density: 1.000000 + +----------------- +ENERGY COMPONENTS +----------------- + +One electron energy : -117.802175762 Eh -3205.5602 eV +Two electron energy : 35.129855207 Eh 955.9320 eV +Nuclear repulsion energy : 6.754154371 Eh 183.7899 eV + ---------------- + -75.918166183 + +Kinetic energy : 75.868648367 Eh 2064.4909 eV +Potential energy : -151.786814550 Eh -4130.3292 eV +Virial ratio : -2.000652678 + ---------------- + -75.918166183 + +Core energy : -64.098882811 Eh -1744.2193 eV + + +---------------------------- +LOEWDIN ORBITAL-COMPOSITIONS +---------------------------- + + 0 1 2 3 4 5 + -20.63838 -1.17715 -0.80196 -0.50541 -0.33117 -0.12842 + 2.00000 2.00000 1.97544 1.83237 1.24978 0.91747 + -------- -------- -------- -------- -------- -------- + 0 O s 99.5 74.7 2.5 0.0 0.0 2.2 + 0 O pz 0.0 0.0 0.0 0.0 93.6 0.0 + 0 O px 0.0 8.6 62.0 2.2 0.0 0.4 + 0 O py 0.0 0.5 1.7 81.8 0.0 13.1 + 0 O dz2 0.0 0.0 0.4 0.0 0.0 0.5 + 0 O dx2y2 0.0 0.0 1.0 0.1 0.0 1.1 + 0 O dxy 0.0 0.0 0.1 0.0 0.0 0.1 + 1 H s 0.1 4.3 29.4 0.0 0.0 1.6 + 1 H pz 0.0 0.0 0.0 0.0 6.0 0.0 + 1 H px 0.4 9.1 2.5 0.2 0.0 0.3 + 1 H py 0.0 0.3 0.0 6.2 0.0 0.5 + 2 H s 0.0 0.6 0.1 8.4 0.0 77.5 + 2 H pz 0.0 0.0 0.0 0.0 0.4 0.0 + 2 H px 0.0 0.0 0.4 0.0 0.0 0.0 + 2 H py 0.0 1.8 0.1 1.0 0.0 2.7 + + 6 7 8 9 10 11 + 0.67545 0.05756 0.08631 0.18764 0.19165 0.23855 + 0.02495 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 O s 6.7 0.4 0.9 2.4 0.0 3.1 + 0 O pz 0.0 0.0 0.0 0.0 90.7 0.0 + 0 O px 40.1 0.5 2.3 54.9 0.0 28.9 + 0 O py 0.7 3.6 0.4 31.6 0.0 49.6 + 0 O dz2 1.9 0.1 0.0 1.3 0.0 0.0 + 0 O dxz 0.0 0.0 0.0 0.0 0.2 0.0 + 0 O dx2y2 5.2 0.0 0.1 0.3 0.0 3.3 + 0 O dxy 0.6 0.0 0.0 0.1 0.0 0.0 + 1 H s 33.8 90.7 1.8 2.0 0.0 3.6 + 1 H pz 0.0 0.0 0.0 0.0 3.3 0.0 + 1 H px 10.1 1.5 0.0 0.5 0.0 0.7 + 1 H py 0.3 0.1 0.0 0.6 0.0 3.4 + 2 H s 0.2 2.9 92.2 1.7 0.0 4.5 + 2 H pz 0.0 0.0 0.0 0.0 5.7 0.0 + 2 H px 0.2 0.0 0.3 3.4 0.0 1.5 + 2 H py 0.2 0.2 1.9 1.1 0.0 1.4 + + 12 13 14 15 16 17 + 0.29483 0.32548 0.35333 0.39082 0.46770 0.47727 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 O s 78.0 0.0 0.0 0.0 7.9 4.1 + 0 O pz 0.0 0.0 5.8 6.3 0.0 0.0 + 0 O px 2.2 3.1 0.0 0.0 2.4 2.3 + 0 O py 3.5 2.5 0.0 0.0 2.4 2.1 + 0 O dz2 4.1 0.0 0.0 0.0 0.5 1.7 + 0 O dxz 0.0 0.0 0.0 8.5 0.0 0.0 + 0 O dyz 0.0 0.0 3.3 0.2 0.0 0.0 + 0 O dx2y2 0.0 0.3 0.0 0.0 1.5 1.1 + 0 O dxy 0.0 4.3 0.0 0.0 0.3 0.0 + 1 H s 1.0 0.0 0.0 0.0 1.0 5.1 + 1 H pz 0.0 0.0 0.0 84.8 0.0 0.0 + 1 H px 0.0 1.0 0.0 0.0 12.1 64.6 + 1 H py 0.0 26.7 0.0 0.0 0.2 7.7 + 2 H s 2.7 0.2 0.0 0.0 6.1 1.4 + 2 H pz 0.0 0.0 90.9 0.2 0.0 0.0 + 2 H px 0.2 60.5 0.0 0.0 0.4 0.3 + 2 H py 8.1 1.4 0.0 0.0 65.1 9.4 + + 18 19 20 21 22 23 + 0.49427 0.77794 0.90634 1.02928 1.09104 1.10511 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 O s 0.5 3.9 1.0 0.0 1.3 0.0 + 0 O pz 0.0 0.0 0.0 0.2 0.0 5.2 + 0 O px 2.7 3.1 0.2 0.0 0.5 0.0 + 0 O py 3.1 0.2 1.2 0.0 7.5 0.0 + 0 O dz2 0.5 8.4 2.1 0.0 51.1 0.0 + 0 O dxz 0.0 0.0 0.0 4.5 0.0 77.2 + 0 O dyz 0.0 0.0 0.0 92.3 0.0 3.9 + 0 O dx2y2 0.2 7.8 0.7 0.0 17.8 0.0 + 0 O dxy 3.5 0.2 2.3 0.0 12.2 0.0 + 1 H s 0.7 72.3 1.5 0.0 0.8 0.0 + 1 H pz 0.0 0.0 0.0 0.1 0.0 13.7 + 1 H px 5.5 1.4 0.2 0.0 0.6 0.0 + 1 H py 49.5 0.1 0.1 0.0 3.4 0.0 + 2 H s 0.9 1.7 88.3 0.0 2.3 0.0 + 2 H pz 0.0 0.0 0.0 3.0 0.0 0.0 + 2 H px 32.1 0.3 0.2 0.0 0.7 0.0 + 2 H py 0.9 0.6 2.3 0.0 1.8 0.0 + + 24 25 26 27 28 29 + 1.14093 1.24544 1.39018 1.44980 1.63524 1.83542 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 O s 1.0 4.1 0.0 1.4 25.1 0.0 + 0 O pz 0.0 0.0 94.2 0.0 0.0 0.4 + 0 O px 0.4 31.4 0.0 2.1 25.9 0.0 + 0 O py 1.1 0.2 0.0 73.6 4.8 0.0 + 0 O dz2 15.4 3.7 0.0 0.5 6.9 0.0 + 0 O dxz 0.0 0.0 2.2 0.0 0.0 0.2 + 0 O dyz 0.0 0.0 0.1 0.0 0.0 0.1 + 0 O dx2y2 0.7 39.8 0.0 0.6 8.3 0.0 + 0 O dxy 62.2 4.6 0.0 0.0 0.3 0.0 + 1 H s 1.0 12.4 0.0 0.0 13.6 0.0 + 1 H pz 0.0 0.0 3.1 0.0 0.0 1.5 + 1 H px 1.0 2.4 0.0 0.0 4.2 0.0 + 1 H py 10.1 0.1 0.0 0.8 0.4 0.0 + 2 H s 4.2 0.5 0.0 1.7 0.2 0.0 + 2 H pz 0.0 0.0 0.4 0.0 0.0 97.8 + 2 H px 0.7 0.0 0.0 1.3 1.9 0.0 + 2 H py 2.3 0.8 0.0 17.9 8.5 0.0 + + 30 31 32 33 34 35 + 1.84319 1.98807 2.01656 2.26429 2.42249 2.78792 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 O s 0.4 2.3 0.0 0.9 26.4 39.9 + 0 O pz 0.0 0.0 3.3 0.0 0.0 0.0 + 0 O px 0.4 3.1 0.0 1.6 4.9 10.1 + 0 O py 0.9 1.6 0.0 10.8 0.3 0.1 + 0 O dz2 0.1 0.1 0.0 1.3 0.5 10.8 + 0 O dxz 0.0 0.0 9.5 0.0 0.0 0.0 + 0 O dyz 0.0 0.0 0.3 0.0 0.0 0.0 + 0 O dx2y2 0.1 1.9 0.0 6.3 1.8 18.3 + 0 O dxy 0.6 8.5 0.0 2.7 0.1 1.1 + 1 H s 0.3 1.5 0.0 0.2 0.3 13.6 + 1 H pz 0.0 0.0 85.3 0.0 0.0 0.0 + 1 H px 0.5 0.0 0.0 3.9 63.4 5.5 + 1 H py 12.7 44.0 0.0 28.2 1.6 0.4 + 2 H s 0.0 0.2 0.0 0.9 0.0 0.0 + 2 H pz 0.0 0.0 1.6 0.0 0.0 0.0 + 2 H px 84.1 6.6 0.0 4.5 0.0 0.0 + 2 H py 0.0 30.2 0.0 38.8 0.6 0.1 + + 36 37 38 39 40 + 3.56195 3.63609 3.65124 3.68987 4.08081 + 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- + 0 O s 0.0 0.0 0.2 0.7 8.7 + 0 O pz 0.0 0.2 0.0 0.0 0.0 + 0 O px 0.0 0.0 0.0 0.2 3.4 + 0 O py 0.0 0.0 0.3 0.3 0.2 + 0 O dz2 0.0 0.0 18.8 57.7 11.9 + 0 O dxz 3.5 94.1 0.0 0.0 0.0 + 0 O dyz 96.4 3.5 0.0 0.0 0.0 + 0 O dx2y2 0.0 0.0 20.3 6.0 55.5 + 0 O dxy 0.0 0.0 58.8 32.5 4.9 + 1 H s 0.0 0.0 0.1 0.3 6.9 + 1 H pz 0.0 2.2 0.0 0.0 0.0 + 1 H px 0.0 0.0 0.1 0.1 8.2 + 1 H py 0.0 0.0 1.3 1.1 0.1 + 2 H s 0.0 0.0 0.1 0.6 0.1 + 2 H py 0.0 0.0 0.1 0.5 0.1 + +---------------------------- +LOEWDIN REDUCED ACTIVE MOs +---------------------------- + + 0 1 2 3 4 5 + -20.63838 -1.17715 -0.80196 -0.50541 -0.33117 -0.12842 + 2.00000 2.00000 1.97544 1.83237 1.24978 0.91747 + -------- -------- -------- -------- -------- -------- + 0 O s 99.5 74.7 2.5 0.0 0.0 2.2 + 0 O pz 0.0 0.0 0.0 0.0 93.6 0.0 + 0 O px 0.0 8.6 62.0 2.2 0.0 0.4 + 0 O py 0.0 0.5 1.7 81.8 0.0 13.1 + 1 H s 0.1 4.3 29.4 0.0 0.0 1.6 + 1 H pz 0.0 0.0 0.0 0.0 6.0 0.0 + 1 H px 0.4 9.1 2.5 0.2 0.0 0.3 + 1 H py 0.0 0.3 0.0 6.2 0.0 0.5 + 2 H s 0.0 0.6 0.1 8.4 0.0 77.5 + + 6 7 8 9 10 11 + 0.67545 0.05756 0.08631 0.18764 0.19165 0.23855 + 0.02495 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 O s 6.7 0.4 0.9 2.4 0.0 3.1 + 0 O pz 0.0 0.0 0.0 0.0 90.7 0.0 + 0 O px 40.1 0.5 2.3 54.9 0.0 28.9 + 0 O py 0.7 3.6 0.4 31.6 0.0 49.6 + 0 O dx2y2 5.2 0.0 0.1 0.3 0.0 3.3 + 1 H s 33.8 90.7 1.8 2.0 0.0 3.6 + 1 H px 10.1 1.5 0.0 0.5 0.0 0.7 + 2 H s 0.2 2.9 92.2 1.7 0.0 4.5 + 2 H pz 0.0 0.0 0.0 0.0 5.7 0.0 + +------------------------------------------------------------------------------ + ORCA POPULATION ANALYSIS +------------------------------------------------------------------------------ +Input electron density ... ho-h_cas_aDZ_scanSA.scfp +Input spin density ... ho-h_cas_aDZ_scanSA.scfr +BaseName (.gbw .S,...) ... ho-h_cas_aDZ_scanSA + + ******************************** + * MULLIKEN POPULATION ANALYSIS * + ******************************** + +------------------------------------------ +MULLIKEN ATOMIC CHARGES AND SPIN DENSITIES +------------------------------------------ + 0 O : -0.179453 0.516466 + 1 H : 0.197875 -0.017206 + 2 H : -0.018422 0.500739 +Sum of atomic charges : -0.0000000 +Sum of atomic spin densities: 1.0000000 + +--------------------------------------------------- +MULLIKEN REDUCED ORBITAL CHARGES AND SPIN DENSITIES +--------------------------------------------------- +CHARGE + 0 O s : 3.892363 s : 3.892363 + pz : 1.236215 p : 4.283679 + px : 1.330887 + py : 1.716578 + dz2 : 0.000377 d : 0.003411 + dxz : 0.001230 + dyz : 0.000071 + dx2y2 : 0.000329 + dxy : 0.001404 + 1 H s : 0.732171 s : 0.732171 + pz : 0.011756 p : 0.069954 + px : 0.035369 + py : 0.022829 + 2 H s : 1.012212 s : 1.012212 + pz : 0.000509 p : 0.006210 + px : 0.002069 + py : 0.003632 + +SPIN + 0 O s : -0.001441 s : -0.001441 + pz : 0.493613 p : 0.516734 + px : 0.017033 + py : 0.006087 + dz2 : 0.000267 d : 0.001174 + dxz : 0.000491 + dyz : 0.000028 + dx2y2 : 0.000281 + dxy : 0.000106 + 1 H s : -0.021918 s : -0.021918 + pz : 0.004694 p : 0.004712 + px : -0.000059 + py : 0.000077 + 2 H s : 0.499049 s : 0.499049 + pz : 0.000203 p : 0.001691 + px : -0.000083 + py : 0.001570 + + + ******************************* + * LOEWDIN POPULATION ANALYSIS * + ******************************* + +----------------------------------------- +LOEWDIN ATOMIC CHARGES AND SPIN DENSITIES +----------------------------------------- + 0 O : 0.110899 0.538678 + 1 H : -0.140192 0.033091 + 2 H : 0.029293 0.428231 + +-------------------------------------------------- +LOEWDIN REDUCED ORBITAL CHARGES AND SPIN DENSITIES +-------------------------------------------------- +CHARGE + 0 O s : 3.556495 s : 3.556495 + pz : 1.170208 p : 4.284670 + px : 1.450358 + py : 1.664104 + dz2 : 0.012177 d : 0.047935 + dxz : 0.000278 + dyz : 0.000014 + dx2y2 : 0.031863 + dxy : 0.003603 + 1 H s : 0.691564 s : 0.691564 + pz : 0.074810 p : 0.448628 + px : 0.247985 + py : 0.125832 + 2 H s : 0.879060 s : 0.879060 + pz : 0.004472 p : 0.091648 + px : 0.007787 + py : 0.079389 + +SPIN + 0 O s : 0.012034 s : 0.012034 + pz : 0.467257 p : 0.518741 + px : 0.011537 + py : 0.039947 + dz2 : 0.002175 d : 0.007903 + dxz : 0.000111 + dyz : 0.000006 + dx2y2 : 0.004995 + dxy : 0.000616 + 1 H s : -0.003230 s : -0.003230 + pz : 0.029871 p : 0.036321 + px : 0.003442 + py : 0.003008 + 2 H s : 0.415650 s : 0.415650 + pz : 0.001786 p : 0.012580 + px : 0.000011 + py : 0.010784 + + + ***************************** + * MAYER POPULATION ANALYSIS * + ***************************** + + NA - Mulliken gross atomic population + ZA - Total nuclear charge + QA - Mulliken gross atomic charge + VA - Mayer's total valence + BVA - Mayer's bonded valence + FA - Mayer's free valence + + ATOM NA ZA QA VA BVA FA + 0 O 8.1795 8.0000 -0.1795 2.2550 0.9351 1.3199 + 1 H 0.8021 1.0000 0.1979 0.9499 0.8914 0.0585 + 2 H 1.0184 1.0000 -0.0184 0.9986 0.0449 0.9538 + + Mayer bond orders larger than 0.100000 +B( 0-O , 1-H ) : 0.8908 + +------------------ +MOLECULAR ORBITALS +------------------ + 0 1 2 3 4 5 + -20.63838 -1.17715 -0.80196 -0.50541 -0.33117 -0.12842 + 2.00000 2.00000 1.97544 1.83237 1.24978 0.91747 + -------- -------- -------- -------- -------- -------- + 0O 1s 1.001291 -0.000914 -0.002177 -0.000976 0.000000 0.002343 + 0O 2s 0.001388 0.485812 -0.096135 -0.003762 0.000000 0.051924 + 0O 3s -0.006854 0.543008 0.043287 -0.009086 0.000000 0.083796 + 0O 4s -0.003063 0.063854 0.032051 -0.009705 0.000000 0.037488 + 0O 1pz 0.000000 0.000000 0.000000 -0.000000 -0.668596 0.000000 + 0O 1px 0.000001 -0.175505 -0.499969 -0.098466 0.000000 -0.042517 + 0O 1py 0.000079 -0.041155 -0.085002 0.601715 -0.000000 0.259294 + 0O 2pz 0.000000 0.000000 0.000000 -0.000000 -0.447586 0.000000 + 0O 2px -0.002589 -0.127874 -0.223303 -0.068226 0.000000 -0.039947 + 0O 2py -0.000401 -0.026995 -0.042234 0.421014 -0.000000 0.190223 + 0O 3pz -0.000000 0.000000 0.000000 -0.000000 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0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0O 1s 0.007321 0.000003 -0.000000 0.000000 0.017204 0.038598 + 0O 2s 0.105583 0.002011 -0.000000 -0.000000 -0.024125 -0.006724 + 0O 3s 0.017989 0.009879 0.000000 -0.000000 -0.549998 -1.187276 + 0O 4s -6.127167 -0.229109 0.000000 0.000000 -2.168170 -0.133638 + 0O 1pz 0.000000 -0.000000 0.008510 0.089986 0.000000 0.000000 + 0O 1px -0.069887 0.002864 0.000000 0.000000 -0.016056 -0.080379 + 0O 1py -0.007836 -0.045178 0.000000 0.000000 -0.117890 0.041497 + 0O 2pz -0.000000 -0.000000 -0.004488 0.428629 -0.000000 -0.000000 + 0O 2px -0.596358 0.022221 0.000000 0.000000 -0.034123 -0.057082 + 0O 2py -0.093932 -0.192236 0.000000 0.000000 -0.361183 0.210214 + 0O 3pz 0.000000 0.000000 0.619574 0.786881 0.000000 0.000000 + 0O 3px -1.316576 -0.481517 0.000000 0.000000 0.169242 -0.062086 + 0O 3py -1.067242 -0.437652 0.000000 0.000000 -0.579230 0.861409 + 0O 1dz2 -0.007159 -0.000657 0.000000 0.000000 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0.830924 0.000000 + 0O 3s 0.401390 -1.399773 0.000000 0.168368 -1.089576 -0.000000 + 0O 4s -0.474154 -3.498535 0.000000 1.409965 1.021695 -0.000000 + 0O 1pz -0.000000 -0.000000 -0.955606 -0.000000 -0.000000 0.068346 + 0O 1px -0.046085 0.486422 -0.000000 0.137035 -0.428010 -0.000000 + 0O 1py -0.097865 -0.011459 0.000000 -0.872614 -0.223309 -0.000000 + 0O 2pz -0.000000 0.000000 1.438998 0.000000 0.000000 -0.021656 + 0O 2px 0.224947 -1.562383 0.000000 -0.176080 1.241951 0.000000 + 0O 2py 0.144173 -0.151761 -0.000000 1.533631 0.389760 0.000000 + 0O 3pz -0.000000 -0.000000 -0.163877 -0.000000 -0.000000 0.159569 + 0O 3px -0.006069 -0.341163 0.000000 0.129504 0.074475 -0.000000 + 0O 3py -0.047278 -0.486551 0.000000 0.269595 0.065155 0.000000 + 0O 1dz2 -0.016008 0.031296 -0.000000 -0.010246 0.032790 0.000000 + 0O 1dxz 0.000000 -0.000000 -0.000619 0.000000 -0.000000 -0.003663 + 0O 1dyz 0.000000 -0.000000 -0.000772 -0.000000 0.000000 -0.015997 + 0O 1dx2y2 0.005012 -0.048730 0.000000 -0.001600 -0.055916 -0.000000 + 0O 1dxy -0.016074 -0.013787 0.000000 -0.006360 -0.014309 0.000000 + 0O 2dz2 0.516779 -0.166609 0.000000 -0.157363 -0.598538 -0.000000 + 0O 2dxz -0.000000 0.000000 0.325977 0.000000 -0.000000 0.096900 + 0O 2dyz -0.000000 0.000000 0.057224 0.000000 0.000000 0.015508 + 0O 2dx2y2 -0.047860 0.710236 -0.000000 -0.208997 0.715503 0.000000 + 0O 2dxy 1.101751 0.244979 -0.000000 0.058179 0.171891 -0.000000 + 1H 1s 0.029907 -0.161044 0.000000 0.029759 -1.328472 -0.000000 + 1H 2s -0.697183 4.182893 -0.000000 -0.484460 0.171993 0.000000 + 1H 3s -0.043118 0.272458 -0.000000 -0.122029 -0.253295 0.000000 + 1H 1pz -0.000000 0.000000 0.000750 -0.000000 0.000000 -0.165847 + 1H 1px 0.042574 -0.318641 0.000000 0.034116 -0.119468 -0.000000 + 1H 1py 0.042401 -0.037507 0.000000 -0.041370 0.065294 0.000000 + 1H 2pz 0.000000 -0.000000 -0.555613 -0.000000 -0.000000 0.015371 + 1H 2px 0.586445 -1.534530 0.000000 0.074835 -0.349474 -0.000000 + 1H 2py -0.956633 -0.161579 0.000000 -0.259317 -0.031739 -0.000000 + 2H 1s -0.213832 0.022794 -0.000000 0.093923 0.069827 0.000000 + 2H 2s 1.124387 0.407159 0.000000 -1.016920 -0.309757 0.000000 + 2H 3s 0.081559 0.193259 0.000000 -0.112510 0.037485 0.000000 + 2H 1pz -0.000000 0.000000 0.068961 0.000000 -0.000000 1.130274 + 2H 1px 0.070008 -0.010979 -0.000000 0.107538 0.148963 -0.000000 + 2H 1py 0.083682 0.053432 0.000000 -0.402212 0.304737 -0.000000 + 2H 2pz 0.000000 -0.000000 -0.062649 -0.000000 -0.000000 -0.568382 + 2H 2px 0.148266 -0.070983 0.000000 -0.128561 -0.183099 0.000000 + 2H 2py -0.769029 -0.194817 -0.000000 1.006740 -0.082707 -0.000000 + 30 31 32 33 34 35 + 1.84319 1.98807 2.01656 2.26429 2.42249 2.78792 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0O 1s -0.058764 0.102441 0.000000 0.066398 0.577001 -0.750570 + 0O 2s -0.129102 0.254690 0.000000 0.166862 1.286823 -1.465898 + 0O 3s 0.314727 -0.305830 -0.000000 -0.090047 -1.725417 4.820056 + 0O 4s 0.375890 0.248609 0.000000 0.141633 -0.943382 3.479949 + 0O 1pz 0.000000 0.000000 0.007457 -0.000000 0.000000 0.000000 + 0O 1px 0.029657 -0.193959 -0.000000 -0.160856 0.541474 0.065034 + 0O 1py 0.134503 0.190054 0.000000 0.261629 0.101899 0.067173 + 0O 2pz -0.000000 0.000000 -0.509970 0.000000 -0.000000 -0.000000 + 0O 2px 0.011616 0.409271 0.000000 0.308882 -0.428980 2.832923 + 0O 2py -0.084894 0.040896 -0.000000 -0.785195 -0.107906 0.258595 + 0O 3pz 0.000000 -0.000000 0.132254 -0.000000 0.000000 -0.000000 + 0O 3px 0.370040 -0.008181 0.000000 -0.087363 -0.174294 1.100668 + 0O 3py -0.112081 -0.017197 -0.000000 0.117265 0.080917 0.099978 + 0O 1dz2 -0.005725 0.018444 0.000000 0.046132 0.002390 0.221517 + 0O 1dxz 0.000000 -0.000000 0.071952 -0.000000 -0.000000 -0.000000 + 0O 1dyz -0.000000 0.000000 0.005726 -0.000000 -0.000000 0.000000 + 0O 1dx2y2 0.024394 0.000827 0.000000 0.043547 -0.010787 -0.248486 + 0O 1dxy -0.042384 -0.035762 -0.000000 0.066753 0.001641 -0.057450 + 0O 2dz2 0.036392 -0.059566 0.000000 0.137604 -0.025034 -0.682211 + 0O 2dxz 0.000000 0.000000 -0.754663 0.000000 0.000000 0.000000 + 0O 2dyz 0.000000 0.000000 -0.117954 0.000000 0.000000 -0.000000 + 0O 2dx2y2 -0.025157 0.276502 0.000000 0.485225 0.036578 1.251409 + 0O 2dxy 0.136927 0.639268 0.000000 -0.426639 0.010585 0.327007 + 1H 1s 0.063774 -0.471554 -0.000000 -0.131521 -0.002034 -2.490375 + 1H 2s -0.529021 0.123748 -0.000000 -0.140709 1.514379 -5.275314 + 1H 3s -0.043881 0.001513 -0.000000 0.072816 0.319879 -0.496249 + 1H 1pz -0.000000 -0.000000 1.343831 -0.000000 -0.000000 -0.000000 + 1H 1px 0.102007 0.029143 0.000000 -0.282522 1.096143 1.059862 + 1H 1py -0.450198 -0.918637 -0.000000 0.888865 0.173943 0.233510 + 1H 2pz 0.000000 0.000000 -0.140990 -0.000000 -0.000000 -0.000000 + 1H 2px 0.083878 -0.134246 -0.000000 0.159771 -1.134329 1.609004 + 1H 2py 0.428949 0.199220 0.000000 -0.027914 -0.159702 0.210293 + 2H 1s -0.002178 0.004180 0.000000 0.140259 -0.027124 0.101368 + 2H 2s -0.013216 0.066848 0.000000 0.199605 -0.055582 0.049698 + 2H 3s -0.008228 -0.133220 -0.000000 -0.202884 -0.116358 0.117858 + 2H 1pz 0.000000 -0.000000 0.148438 -0.000000 -0.000000 0.000000 + 2H 1px 1.055597 -0.305973 -0.000000 0.287283 0.010855 0.000004 + 2H 1py 0.002333 -0.666629 -0.000000 -0.848410 -0.086985 -0.130172 + 2H 2pz -0.000000 0.000000 -0.048183 0.000000 -0.000000 0.000000 + 2H 2px -0.658577 0.010617 -0.000000 -0.026535 -0.035118 0.048141 + 2H 2py 0.007773 0.232353 0.000000 0.212275 0.057684 -0.119434 + 36 37 38 39 40 + 3.56195 3.63609 3.65124 3.68987 4.08081 + 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- + 0O 1s 0.000000 -0.000000 0.040122 0.079459 -0.288411 + 0O 2s 0.000000 -0.000000 0.074813 0.144336 -0.516303 + 0O 3s -0.000000 0.000000 -0.305808 -0.672752 2.550549 + 0O 4s -0.000000 -0.000000 0.097380 0.267758 1.464437 + 0O 1pz 0.000117 0.029346 0.000000 -0.000000 0.000000 + 0O 1px 0.000000 0.000000 -0.005110 -0.006834 0.223270 + 0O 1py 0.000000 0.000000 -0.050125 -0.071933 0.011098 + 0O 2pz -0.002047 -0.113942 -0.000000 0.000000 -0.000000 + 0O 2px -0.000000 0.000000 -0.144697 -0.367520 1.548731 + 0O 2py -0.000000 -0.000000 0.146909 0.151697 0.285560 + 0O 3pz -0.055687 -0.233047 -0.000000 0.000000 -0.000000 + 0O 3px -0.000000 0.000000 -0.055469 -0.019311 0.214069 + 0O 3py 0.000000 -0.000000 0.363804 0.189087 0.150637 + 0O 1dz2 0.000000 -0.000000 0.528739 0.939047 -0.534889 + 0O 1dxz -0.221720 1.177012 0.000000 -0.000000 0.000000 + 0O 1dyz 1.153674 0.226116 0.000000 -0.000000 0.000000 + 0O 1dx2y2 -0.000000 -0.000000 0.537585 0.270991 1.118976 + 0O 1dxy -0.000000 0.000000 -0.932514 0.694855 0.330424 + 0O 2dz2 -0.000000 0.000000 -0.285261 -0.519654 -0.085887 + 0O 2dxz 0.110399 -0.674907 -0.000000 0.000000 -0.000000 + 0O 2dyz -0.610427 -0.131092 -0.000000 0.000000 -0.000000 + 0O 2dx2y2 -0.000000 0.000000 -0.403267 -0.404181 -0.080050 + 0O 2dxy -0.000000 -0.000000 0.539764 -0.440230 -0.006449 + 1H 1s 0.000000 -0.000000 0.140463 0.340538 -1.578940 + 1H 2s 0.000000 -0.000000 0.136785 0.440604 -2.156464 + 1H 3s 0.000000 -0.000000 0.076876 0.040816 -0.120008 + 1H 1pz 0.013924 -0.154197 -0.000000 0.000000 -0.000000 + 1H 1px -0.000000 0.000000 -0.071666 -0.120017 1.124917 + 1H 1py 0.000000 -0.000000 0.084290 -0.184543 0.146287 + 1H 2pz -0.004649 0.434662 0.000000 -0.000000 0.000000 + 1H 2px -0.000000 -0.000000 -0.063572 -0.322267 0.783784 + 1H 2py -0.000000 0.000000 -0.409287 0.214914 0.066381 + 2H 1s 0.000000 0.000000 -0.027715 -0.018397 -0.023253 + 2H 2s -0.000000 0.000000 -0.215057 -0.587246 -0.133959 + 2H 3s 0.000000 0.000000 -0.072365 -0.060196 -0.027779 + 2H 1pz 0.020802 -0.006978 -0.000000 0.000000 0.000000 + 2H 1px 0.000000 0.000000 -0.060676 -0.000633 -0.037805 + 2H 1py -0.000000 -0.000000 0.071219 0.173886 0.075595 + 2H 2pz 0.120646 0.020614 0.000000 -0.000000 0.000000 + 2H 2px -0.000000 -0.000000 -0.002362 -0.095025 0.044774 + 2H 2py 0.000000 0.000000 0.049911 0.305462 0.020762 + + + +------------------------------------------------------------- + Forming the transition density ... done in 0.0 sec +------------------------------------------------------------- +Memory for address arrays ... done +Make address arrays ... done +Memory for buffers ... done +Setting up spin-function prototypes ... (MAXOPEN=4) 2 4 6 done +Trivial cases - DOMO's ... done ( 0.0 MB) +Number of open shells ... 2 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Number of open shells ... 4 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Coupling container construction done +Memory for address arrays ... done +Make address arrays ... done +Memory for buffers ... done +Setting up spin-function prototypes ... (MAXOPEN=4) 0 2 4 6 done +Trivial cases - DOMO's ... done ( 0.0 MB) +Number of open shells ... 0 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Number of open shells ... 2 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Number of open shells ... 4 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Coupling container construction done + +-------------- +CASSCF TIMINGS +-------------- + +Total time ... 1.6 sec +Sum of individual times ... 1.2 sec ( 72.6%) + +Calculation of AO operators + F(Core) operator ... 0.0 sec ( 0.6%) + G(Act) operator ... 0.0 sec ( 1.5%) +Calculation of MO transformed quantities + J(MO) operators ... 0.5 sec ( 30.7%) + AO->MO one electron integrals ... 0.0 sec ( 0.0%) +Configuration interaction steps + CI-setup phase ... 0.2 sec ( 10.7%) + CI-solution phase ... 0.5 sec ( 28.2%) + Generation of densities ... 0.0 sec ( 0.2%) +Orbital improvement steps + Orbital gradient ... 0.0 sec ( 0.1%) +CPCM steps + Total CPCM time ... 0.0 sec ( 0.1%) +Properties ... 0.0 sec ( 0.5%) + SOC integral calculation ... 0.0 sec ( 0.0%) + SSC RMEs (incl. integrals) ... 0.0 sec ( 0.0%) + SOC RMEs ... 0.0 sec ( 0.0%) + +Maximum memory used throughout the entire CASSCF-calculation: 33.7 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +------------------------------------------------------------------------------ + ORCA PROPERTY INTEGRAL CALCULATIONS +------------------------------------------------------------------------------ + +GBWName ... ho-h_cas_aDZ_scanSA.gbw +Number of atoms ... 3 +Number of basis functions ... 47 +Max core memory ... 2000 MB + +Dipole integrals ... YES +Quadrupole integrals ... NO +Linear momentum integrals ... NO +Angular momentum integrals ... YES +Higher moments length integrals ... NO +Higher moments velocity integrals ... NO +Kinetic energy integrals ... NO +GIAO right hand sides ... NO +GIAO dipole derivative integrals ... NO +SOC integrals ... NO +EPR diamagnetic integrals (GIAO) ... NO +EPR gauge integrals ... NO +Field gradient integrals ... NO ( 0 nuclei) +Spin-dipole/Fermi contact integrals ... NO ( 0 nuclei) +Contact density integrals ... NO ( 0 nuclei) +Nucleus-orbit integrals ... NO ( 0 nuclei) +Geometric perturbations ... NO ( 3 nuclei) + +Choice of electric origin ... Center of mass +Position of electric origin ... ( -0.2070, -2.0198, -0.0080) +Choice of magnetic origin ... GIAO +Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) + +Calculating integrals ... Electric Dipole (Length) done ( 0.0 sec) +Calculating integrals ... Angular Momentum (ElOri) done ( 0.0 sec) + +Property integrals calculated in 0.0 sec + +Maximum memory used throughout the entire PROPINT-calculation: 3.7 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + ORCA-CASSCF +------------------------------------------------------------------------------- + +Setting up the integral package ... done + + +========================================== +CASSCF UV, CD spectra and dipole moments +========================================== + +---------------------------------------------------------------------------------------------------- + ABSORPTION SPECTRUM VIA TRANSITION ELECTRIC DIPOLE MOMENTS +---------------------------------------------------------------------------------------------------- + Transition Energy Energy Wavelength fosc(D2) D2 DX DY DZ + (eV) (cm-1) (nm) (au**2) (au) (au) (au) +---------------------------------------------------------------------------------------------------- + 0-1A -> 1-1A 1.094890 8830.9 1132.4 0.000008632 0.00032 0.00000 -0.00000 0.01794 + +------------------------------------------------------------------------------------------ + CD SPECTRUM VIA TRANSITION ELECTRIC DIPOLE MOMENTS +------------------------------------------------------------------------------------------ + Transition Energy Energy Wavelength R MX MY MZ + (eV) (cm-1) (nm) (1e40*cgs) (au) (au) (au) +------------------------------------------------------------------------------------------ + 0-1A -> 1-1A 1.094890 8830.9 1132.4 0.00000 -0.44742 -0.07593 0.00000 +Calculating Transition_Moments ... + +-------------- +CASSCF TIMINGS +-------------- + +Total time ... 0.3 sec +Sum of individual times ... 0.1 sec ( 49.4%) + +Calculation of AO operators +Calculation of MO transformed quantities +Configuration interaction steps + CI-setup phase ... 0.1 sec ( 49.4%) +Orbital improvement steps + +Maximum memory used throughout the entire CASSCF-calculation: 33.8 MB + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -75.918166183002 +------------------------- -------------------- + + *** OPTIMIZATION RUN DONE *** + + +Storing optimized geometry in ho-h_cas_aDZ_scanSA.011.xyz ... done +Storing optimized geometry and energy in ho-h_cas_aDZ_scanSA.xyzall ... done +Storing actual gbw-file in ho-h_cas_aDZ_scanSA.011.gbw ... done + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +------------------------------------------------------------------------------ + ORCA PROPERTY CALCULATIONS +------------------------------------------------------------------------------ + +GBWName ... ho-h_cas_aDZ_scanSA.gbw +Number of atoms ... 3 +Number of basis functions ... 47 +Max core memory ... 2000 MB + +Electric properties: +Dipole moment ... YES +Quadrupole moment ... NO +Static polarizability (Dipole/Dipole) ... NO +Static polarizability (Dipole/Quad.) ... NO +Static polarizability (Quad./Quad.) ... NO +Static polarizability (Velocity) ... NO + +Atomic electric properties: +Dipole moment ... NO +Quadrupole moment ... NO +Static polarizability ... NO + +Choice of electric origin ... Center of mass +Position of electric origin ... -0.206990 -2.019801 -0.008039 + +General magnetic properties: +Magnetizability ... NO + +EPR properties: +g-Tensor (aka g-matrix) ... NO +Zero-Field splitting spin-orbit ... NO +Zero-field splitting spin-spin ... NO +Hyperfine couplings ... NO ( 0 nuclei) +Quadrupole couplings ... NO ( 0 nuclei) +Contact density ... NO ( 0 nuclei) + +NMR properties: +Chemical shifts ... NO ( 0 nuclei) +Spin-rotation constants ... NO ( 0 nuclei) +Spin-spin couplings ... NO ( 0 nuclei, 0 pairs) + +Choice of magnetic origin ... GIAO +Position of magnetic origin ... 0.000000 0.000000 0.000000 + +Properties with geometric perturbations: +SCF Hessian ... NO +IR spectrum ... NO +VCD spectrum ... NO +X-ray spectroscopy properties: +SCF XES/XAS/RIXS spectra ... NO + + +------------- +DIPOLE MOMENT +------------- + +Method : CASSCF +Type of density : Electron Density +Level : Unrelaxed density +State : -1 +Multiplicity : -1 +Irrep : 0 +Energy : -75.9181661830021142 Eh +Relativity type : +Basis : AO + X Y Z +Electronic contribution: 0.096299992 -1.727610232 -0.000000000 +Nuclear contribution : 0.538177073 1.704154561 0.000000000 + ----------------------------------------- +Total Dipole Moment : 0.634477064 -0.023455671 0.000000000 + ----------------------------------------- +Magnitude (a.u.) : 0.634910477 +Magnitude (Debye) : 1.613814181 + + + +-------------------- +Rotational spectrum +-------------------- + +Rotational constants in cm-1: 18.603775 4.724129 3.767447 +Rotational constants in MHz : 557727.133133 141625.832452 112945.212787 + +Dipole components along the rotational axes: +x,y,z [a.u.] : 0.158717 -0.614752 0.000000 +x,y,z [Debye]: 0.403427 -1.562576 0.000000 + + + +Dipole moment calculation done in 0.1 sec + +Maximum memory used throughout the entire PROP-calculation: 10.6 MB + + ************************************************************* + * RELAXED SURFACE SCAN STEP 12 * + * * + * Bond ( 2, 0) : 1.72666667 * + ************************************************************* + +Geometry optimization settings: +Update method Update .... BFGS +Choice of coordinates CoordSys .... (2022) Redundant Internals +Initial Hessian InHess .... Almloef's Model +Max. no of cycles MaxIter .... 50 + +Convergence Tolerances: +Energy Change TolE .... 5.0000e-06 Eh +Max. Gradient TolMAXG .... 3.0000e-04 Eh/bohr +RMS Gradient TolRMSG .... 1.0000e-04 Eh/bohr +Max. Displacement TolMAXD .... 4.0000e-03 bohr +RMS Displacement TolRMSD .... 2.0000e-03 bohr +Strict Convergence .... False + +------------------------------------------------------------------------------ + ORCA OPTIMIZATION COORDINATE SETUP +------------------------------------------------------------------------------ + +The optimization will be done in redundant internal coordinates (2022) +Making redundant internal coordinates ... (2022 redundants) done +Evaluating the initial hessian ... (Almloef) done +Evaluating the coordinates ... done +Calculating the B-matrix .... done +Calculating the G-matrix .... done +Diagonalizing the G-matrix .... done +Will constrain atom 0 coordinate 3 +Will constrain atom 1 coordinate 3 +Will constrain atom 2 coordinate 3 +The first mode is .... 3 +The number of degrees of freedom .... 3 +Storing new coordinates .... done + + ----------------------------------------------------------------- + Redundant Internal Coordinates + + + ----------------------------------------------------------------- + Definition Initial Value Approx d2E/dq + ----------------------------------------------------------------- + 1. B(H 1,O 0) 1.0019 0.484214 + 2. B(H 2,O 0) 1.7267 0.014557 C + 3. B(H 2,H 1) 2.1141 0.001224 + 4. A(H 1,O 0,H 2) 98.0446 0.190992 + 5. A(O 0,H 1,H 2) 53.9691 0.136116 + 6. A(O 0,H 2,H 1) 27.9863 0.110315 + ----------------------------------------------------------------- + +Number of atoms .... 3 +Number of degrees of freedom .... 6 + + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 1 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + O -0.167844 -1.077580 -0.004254 + H 0.833702 -1.050016 -0.004254 + H -0.456426 0.624800 -0.004254 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 O 8.0000 0 15.999 -0.317180 -2.036331 -0.008039 + 1 H 1.0000 0 1.008 1.575468 -1.984242 -0.008039 + 2 H 1.0000 0 1.008 -0.862520 1.180701 -0.008039 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + H 1 0 0 0.979386313739 0.00000000 0.00000000 + H 1 2 0 1.933333362771 91.31914262 0.00000000 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + H 1 0 0 1.850771912278 0.00000000 0.00000000 + H 1 2 0 3.653470581211 91.31914262 0.00000000 + +--------------------- +BASIS SET INFORMATION +--------------------- +There are 2 groups of distinct atoms + + Group 1 Type O : 18s5p2d contracted to 4s3p2d pattern {8811/311/11} + Group 2 Type H : 5s2p contracted to 3s2p pattern {311/11} + +Atom 0O basis set group => 1 +Atom 1H basis set group => 2 +Atom 2H basis set group => 2 + +------------------------- +BASIS SET IN INPUT FORMAT +------------------------- + + # Basis set for element : H + NewGTO H + S 3 + 1 13.0100000000 0.0334987264 + 2 1.9620000000 0.2348008012 + 3 0.4446000000 0.8136829579 + S 1 + 1 0.1220000000 1.0000000000 + S 1 + 1 0.0297400000 1.0000000000 + P 1 + 1 0.7270000000 1.0000000000 + P 1 + 1 0.1410000000 1.0000000000 + end; + + # Basis set for element : O + NewGTO O + S 8 + 1 11720.0000000000 0.0007096459 + 2 1759.0000000000 0.0054672723 + 3 400.8000000000 0.0278231186 + 4 113.7000000000 0.1047477397 + 5 37.0300000000 0.2829208464 + 6 13.2700000000 0.4484952387 + 7 5.0250000000 0.2708168852 + 8 1.0130000000 0.0154502916 + S 8 + 1 11720.0000000000 -0.0003144434 + 2 1759.0000000000 -0.0024821377 + 3 400.8000000000 -0.0123163554 + 4 113.7000000000 -0.0505389173 + 5 37.0300000000 -0.1393849033 + 6 13.2700000000 -0.3250774948 + 7 5.0250000000 -0.2298483076 + 8 1.0130000000 1.0953793468 + S 1 + 1 0.3023000000 1.0000000000 + S 1 + 1 0.0789600000 1.0000000000 + P 3 + 1 17.7000000000 0.0626791663 + 2 3.8540000000 0.3335365659 + 3 1.0460000000 0.7412396416 + P 1 + 1 0.2753000000 1.0000000000 + P 1 + 1 0.0685600000 1.0000000000 + D 1 + 1 1.1850000000 1.0000000000 + D 1 + 1 0.3320000000 1.0000000000 + end; + + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA STARTUP CALCULATIONS +------------------------------------------------------------------------------ +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021, v3 2022-2024 +------------------------------------------------------------------------------ + + +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 3 +Number of basis functions ... 47 +Number of shells ... 25 +Maximum angular momentum ... 2 +Integral batch strategy ... SHARK/LIBINT Hybrid +RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) +Printlevel ... 1 +Contraction scheme used ... PARTIAL GENERAL contraction +Prescreening option ... SCHWARTZ + Thresh ... 2.500e-11 + Tcut ... 2.500e-12 + Tpresel ... 2.500e-12 +Coulomb Range Separation ... NOT USED +Exchange Range Separation ... NOT USED +Multipole approximations ... NOT USED +Finite Nucleus Model ... NOT USED +CABS basis ... NOT available +Auxiliary Coulomb fitting basis ... NOT available +Auxiliary J/K fitting basis ... NOT available +Auxiliary Correlation fitting basis ... NOT available +Auxiliary 'external' fitting basis ... NOT available + +Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 25 +Save PGC pre-screening integrals ... done ( 0.0 sec) Dimension = 25 +Calculate PGC overlap integrals ... done ( 0.0 sec) Dimension = 19 +Calculating pre-screening integrals (ORCA) ... done ( 0.1 sec) Dimension = 19 +Check shell pair data ... done ( 0.0 sec) +Shell pair information +Shell pair cut-off parameter TPreSel ... 2.5e-12 +Total number of shell pairs ... 325 +Shell pairs after pre-screening ... 325 +Total number of primitive shell pairs ... 505 +Primitive shell pairs kept ... 488 + la=0 lb=0: 136 shell pairs + la=1 lb=0: 112 shell pairs + la=1 lb=1: 28 shell pairs + la=2 lb=0: 32 shell pairs + la=2 lb=1: 14 shell pairs + la=2 lb=2: 3 shell pairs + +Calculating one electron integrals ... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 6.927377130631 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 3.287e-03 +Time for diagonalization ... 0.001 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.001 sec +Total time needed ... 0.005 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit +Diffuse basis detected: some atoms will have their outermost + angular grid increased by 1. + +Total number of grid points ... 13588 +Total number of batches ... 214 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4529 + +--------------------- +SHARK GRID GENERATION +--------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit +Diffuse basis detected: some atoms will have their outermost + angular grid increased by 1. +Steep s-basis detected: some atoms will have their radial + grid points doubled. + +Total number of grid points ... 20146 +Total number of batches ... 317 +Average number of points per batch ... 63 +Average number of grid points per atom ... 6715 +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 0.3 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 11.4 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + ORCA GUESS + Start orbitals & Density for SCF / CASSCF +------------------------------------------------------------------------------- + +------------ +SCF SETTINGS +------------ +Hamiltonian: + Ab initio Hamiltonian Method .... Hartree-Fock(GTOs) + + +General Settings: + Integral files IntName .... ho-h_cas_aDZ_scanSA + Hartree-Fock type HFTyp .... CASSCF + Total Charge Charge .... 0 + Multiplicity Mult .... 1 + Number of Electrons NEL .... 10 + Basis Dimension Dim .... 41 + Nuclear Repulsion ENuc .... 6.9273771306 Eh + +--------------------- +INITIAL GUESS: MOREAD +--------------------- +Guess MOs are being read from file: ho-h_cas_aDZ_scanSA.gbw +Input Geometry matches current geometry (good) +Input basis set matches current basis set (good) +Occupation numbers will be reassigned to an Aufbau configuration +MOs were renormalized +Gram-Schmidt orthogonalization of all MOs with pivot on actives + ------------------ + INITIAL GUESS DONE ( 0.0 sec) + ------------------ + **** ENERGY FILE WAS UPDATED (ho-h_cas_aDZ_scanSA.en.tmp) **** +Finished Guess after 0.3 sec +Maximum memory used throughout the entire GUESS-calculation: 3.6 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + ORCA-CASSCF +------------------------------------------------------------------------------- + +Setting up the integral package ... Building the CAS space ... done (35 configurations for Mult=3) +Building the CAS space ... done (45 configurations for Mult=1) + +SYSTEM-SPECIFIC SETTINGS: +Number of active electrons ... 6 +Number of active orbitals ... 5 +Total number of electrons ... 10 +Total number of orbitals ... 41 + +Determined orbital ranges: + Internal 0 - 1 ( 2 orbitals) + Active 2 - 6 ( 5 orbitals) + External 7 - 40 ( 34 orbitals) +Number of rotation parameters ... 248 + +CI-STEP: +CI strategy ... General CI +Number of multiplicity blocks ... 2 +BLOCK 0 WEIGHT= 0.5000 + Multiplicity ... 3 + #(Configurations) ... 35 + #(CSFs) ... 45 + #(Roots) ... 1 + ROOT=0 WEIGHT= 0.500000 + +BLOCK 1 WEIGHT= 0.5000 + Multiplicity ... 1 + #(Configurations) ... 45 + #(CSFs) ... 50 + #(Roots) ... 2 + ROOT=0 WEIGHT= 0.250000 + ROOT=1 WEIGHT= 0.250000 + + PrintLevel ... 1 + N(GuessMat) ... 2048 + MaxDim(CI) ... 10 + MaxIter(CI) ... 64 + Energy Tolerance CI ... 2.50e-09 + Residual Tolerance CI ... 2.50e-09 + Shift(CI) ... 1.00e-04 + +INTEGRAL-TRANSFORMATION-STEP: + Algorithm ... EXACT + +ORBITAL-IMPROVEMENT-STEP: + Algorithm ... SuperCI(PT) + Default Parametrization ... CAYLEY + Act-Act rotations ... depends on algorithm used + + Note: SuperCI(PT) will ignore FreezeIE, FreezeAct and FreezeGrad. In general Default settings are encouraged. + In conjunction with ShiftUp, ShiftDn or GradScaling the performance of SuperCI(PT) is less optimal. + + MaxRot ... 2.00e-01 + Max. no of vectors (DIIS) ... 15 + DThresh (cut-off) metric ... 1.00e-06 + Switch step at gradient ... 3.00e-02 + Switch step at iteration ... 50 + Switch step to ... SuperCI(PT) + +SCF-SETTINGS: + Incremental ... on + RIJCOSX approximation ... off + RI-JK approximation ... off + AO integral handling ... DIRECT + Integral Neglect Thresh ... 2.50e-11 + Primitive cutoff TCut ... 2.50e-12 + Energy convergence tolerance ... 2.50e-08 + Orbital gradient convergence ... 2.50e-04 + Max. number of iterations ... 75 + + +FINAL ORBITALS: + Active Orbitals ... natural + Internal Orbitals ... canonical + External Orbitals ... canonical + +------------------ +CAS-SCF ITERATIONS +------------------ + + +MACRO-ITERATION 1: + --- Inactive Energy E0 = -64.02903513 Eh +CI-ITERATION 0: + -75.893995924 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.956796605 0.000000000000 ( 0.00) + -75.886685147 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + + <<<<<<<<<<<<<<<<<>>>>>>>>>>>>>>>>> + +BLOCK 0 MULT= 3 NROOTS= 1 +ROOT 0: E= -75.8939959242 Eh + 0.97038 [ 34]: 22110 + 0.01164 [ 3]: 02112 + 0.01162 [ 29]: 21120 + +BLOCK 1 MULT= 1 NROOTS= 2 +ROOT 0: E= -75.9567966046 Eh + 0.54929 [ 44]: 22200 + 0.39608 [ 38]: 21210 + 0.03319 [ 31]: 20220 + 0.00633 [ 7]: 02202 + 0.00489 [ 2]: 01212 + 0.00461 [ 25]: 12210 +ROOT 1: E= -75.8866851473 Eh 1.908 eV 15387.7 cm**-1 + 0.96045 [ 43]: 22110 + 0.02280 [ 36]: 21120 + 0.01157 [ 5]: 02112 + + <<<<<<<<<<<<<<<<<>>>>>>>>>>>>>>>>> + + E(CAS)= -75.907868400 Eh DE= 0.000000e+00 + --- Energy gap subspaces: Ext-Act = -0.586 Act-Int = 0.391 + N(occ)= 1.97149 1.86754 1.24973 0.88215 0.02909 + ||g|| = 4.515952e-01 Max(G)= 3.211642e-01 Rot=6,0 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.059512003 Max(X)(5,1) = 0.038895882 + --- SFit(Active Orbitals) + +MACRO-ITERATION 2: + --- Inactive Energy E0 = -64.01524099 Eh +CI-ITERATION 0: + -75.901195507 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.962247903 0.000000000000 ( 0.00) + -75.892997195 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.914409028 Eh DE= -6.540628e-03 + --- Energy gap subspaces: Ext-Act = -0.577 Act-Int = 0.385 + N(occ)= 1.97264 1.86725 1.24974 0.88174 0.02862 + ||g|| = 4.977474e-02 Max(G)= 2.705830e-02 Rot=5,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.017049420 Max(X)(5,1) = 0.009043399 + --- SFit(Active Orbitals) + +MACRO-ITERATION 3: + --- Inactive Energy E0 = -64.02170713 Eh +CI-ITERATION 0: + -75.901848185 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.962124794 0.000000000000 ( 0.00) + -75.893269781 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.914772736 Eh DE= -3.637082e-04 + --- Energy gap subspaces: Ext-Act = -0.576 Act-Int = 0.392 + N(occ)= 1.97278 1.86739 1.24974 0.88140 0.02869 + ||g|| = 1.397657e-02 Max(G)= 7.179019e-03 Rot=6,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.006486436 Max(X)(3,1) = 0.003560043 + --- SFit(Active Orbitals) + +MACRO-ITERATION 4: + --- Inactive Energy E0 = -64.02120461 Eh +CI-ITERATION 0: + -75.901972558 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.961981334 0.000000000000 ( 0.00) + -75.893326948 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.914813350 Eh DE= -4.061341e-05 + --- Energy gap subspaces: Ext-Act = -0.574 Act-Int = 0.393 + N(occ)= 1.97280 1.86757 1.24973 0.88114 0.02876 + ||g|| = 5.563236e-03 Max(G)= 2.525411e-03 Rot=6,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.003871969 Max(X)(3,1) = 0.002777411 + --- SFit(Active Orbitals) + +MACRO-ITERATION 5: + --- Inactive Energy E0 = -64.02415934 Eh +CI-ITERATION 0: + -75.902028873 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.961868497 0.000000000000 ( 0.00) + -75.893371030 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.914824318 Eh DE= -1.096850e-05 + --- Energy gap subspaces: Ext-Act = -0.572 Act-Int = 0.396 + N(occ)= 1.97278 1.86776 1.24973 0.88088 0.02885 + ||g|| = 1.642999e-03 Max(G)= 6.857548e-04 Rot=5,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.001654165 Max(X)(2,1) = 0.001021686 + --- SFit(Active Orbitals) + +MACRO-ITERATION 6: + --- Inactive Energy E0 = -64.02665914 Eh +CI-ITERATION 0: + -75.902036479 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.961856524 0.000000000000 ( 0.00) + -75.893372829 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.914825578 Eh DE= -1.259407e-06 + --- Energy gap subspaces: Ext-Act = -0.571 Act-Int = 0.398 + N(occ)= 1.97275 1.86784 1.24973 0.88078 0.02890 + ||g|| = 5.385195e-04 Max(G)= 2.826512e-04 Rot=5,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.000663248 Max(X)(2,1) = 0.000456442 + --- SFit(Active Orbitals) + +MACRO-ITERATION 7: + --- Inactive Energy E0 = -64.02819864 Eh +CI-ITERATION 0: + -75.902036771 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.961861804 0.000000000000 ( 0.00) + -75.893367667 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.914825753 Eh DE= -1.756935e-07 + --- Energy gap subspaces: Ext-Act = -0.571 Act-Int = 0.399 + N(occ)= 1.97274 1.86788 1.24973 0.88074 0.02892 + ||g|| = 1.862062e-04 Max(G)= -6.012934e-05 Rot=20,2 + ---- THE CAS-SCF GRADIENT HAS CONVERGED ---- + --- FINALIZING ORBITALS --- + ---- DOING ONE FINAL ITERATION FOR PRINTING ---- + --- Canonicalize Internal Space + --- Canonicalize External Space + +MACRO-ITERATION 8: + --- Inactive Energy E0 = -64.02819864 Eh + --- All densities will be recomputed +CI-ITERATION 0: + -75.902036771 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.961861804 0.000000000000 ( 0.00) + -75.893367667 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.914825753 Eh DE= -7.190692e-12 + --- Energy gap subspaces: Ext-Act = -0.574 Act-Int = 0.399 + N(occ)= 1.97306 1.87006 1.24973 0.87975 0.02741 + ||g|| = 1.862062e-04 Max(G)= -5.495973e-05 Rot=20,2 +-------------- +CASSCF RESULTS +-------------- + +Final CASSCF energy : -75.914825753 Eh -2065.7474 eV + +---------------- +ORBITAL ENERGIES +---------------- + + NO OCC E(Eh) E(eV) + 0 2.0000 -20.645702 -561.7981 + 1 2.0000 -1.188786 -32.3485 + 2 1.9731 -0.789808 -21.4918 + 3 1.8701 -0.530244 -14.4287 + 4 1.2497 -0.336177 -9.1478 + 5 0.8798 -0.095265 -2.5923 + 6 0.0274 0.631255 17.1773 + 7 0.0000 0.057261 1.5582 + 8 0.0000 0.088305 2.4029 + 9 0.0000 0.185729 5.0539 + 10 0.0000 0.190250 5.1770 + 11 0.0000 0.236431 6.4336 + 12 0.0000 0.293289 7.9808 + 13 0.0000 0.333648 9.0790 + 14 0.0000 0.362976 9.8771 + 15 0.0000 0.388657 10.5759 + 16 0.0000 0.471264 12.8238 + 17 0.0000 0.490374 13.3438 + 18 0.0000 0.498702 13.5704 + 19 0.0000 0.776262 21.1232 + 20 0.0000 0.922730 25.1088 + 21 0.0000 1.043125 28.3849 + 22 0.0000 1.084086 29.4995 + 23 0.0000 1.098986 29.9049 + 24 0.0000 1.135828 30.9075 + 25 0.0000 1.244159 33.8553 + 26 0.0000 1.382355 37.6158 + 27 0.0000 1.499924 40.8150 + 28 0.0000 1.623537 44.1787 + 29 0.0000 1.850212 50.3468 + 30 0.0000 1.854319 50.4586 + 31 0.0000 2.001607 54.4665 + 32 0.0000 2.070570 56.3431 + 33 0.0000 2.352971 64.0276 + 34 0.0000 2.439750 66.3890 + 35 0.0000 2.781475 75.6878 + 36 0.0000 3.572038 97.2001 + 37 0.0000 3.626613 98.6851 + 38 0.0000 3.639019 99.0227 + 39 0.0000 3.700505 100.6959 + 40 0.0000 4.041819 109.9835 + + +--------------------------------------------- +CAS-SCF STATES FOR BLOCK 0 MULT= 3 NROOTS= 1 +--------------------------------------------- + +ROOT 0: E= -75.9020367709 Eh + 0.96405 [ 34]: 22110 + 0.02064 [ 29]: 21120 + 0.01158 [ 3]: 02112 + + +--------------------------------------------- +CAS-SCF STATES FOR BLOCK 1 MULT= 1 NROOTS= 2 +--------------------------------------------- + +ROOT 0: E= -75.9618618041 Eh + 0.59923 [ 44]: 22200 + 0.34038 [ 38]: 21210 + 0.04428 [ 31]: 20220 + 0.00684 [ 7]: 02202 + 0.00416 [ 2]: 01212 +ROOT 1: E= -75.8933676670 Eh 1.864 eV 15032.7 cm**-1 + 0.95083 [ 43]: 22110 + 0.03452 [ 36]: 21120 + 0.01147 [ 5]: 02112 + + +----------------------------- +SA-CASSCF TRANSITION ENERGIES +------------------------------ + +LOWEST ROOT (ROOT 0 ,MULT 1) = -75.961861804 Eh -2067.027 eV + +STATE ROOT MULT DE/a.u. DE/eV DE/cm**-1 + 1: 0 3 0.059825 1.628 13130.1 + 2: 1 1 0.068494 1.864 15032.7 + + +-------------- +DENSITY MATRIX +-------------- + + 0 1 2 3 4 + 0 1.973056 0.000000 0.000000 0.000000 -0.000000 + 1 0.000000 1.870056 0.000000 0.000000 -0.000000 + 2 0.000000 0.000000 1.249729 -0.000000 -0.000000 + 3 0.000000 0.000000 -0.000000 0.879752 -0.000000 + 4 -0.000000 -0.000000 -0.000000 -0.000000 0.027407 +Trace of the electron density: 6.000000 +Extracting Spin-Density from 2-RDM (MULT=3) ... done +Extracting Spin-Density from 2-RDM (MULT=1) ... done + +------------------- +SPIN-DENSITY MATRIX +------------------- + + 0 1 2 3 4 + 0 0.000331 -0.000063 -0.000000 -0.001195 -0.020013 + 1 -0.000063 0.011104 -0.000000 0.071556 -0.003245 + 2 -0.000000 -0.000000 0.498943 0.000000 -0.000000 + 3 -0.001195 0.071556 0.000000 0.488782 0.002150 + 4 -0.020013 -0.003245 -0.000000 0.002150 0.000840 +Trace of the spin density: 1.000000 + +----------------- +ENERGY COMPONENTS +----------------- + +One electron energy : -118.118536270 Eh -3214.1688 eV +Two electron energy : 35.276333386 Eh 959.9178 eV +Nuclear repulsion energy : 6.927377131 Eh 188.5035 eV + ---------------- + -75.914825753 + +Kinetic energy : 75.843989471 Eh 2063.8199 eV +Potential energy : -151.758815224 Eh -4129.5673 eV +Virial ratio : -2.000933974 + ---------------- + -75.914825753 + +Core energy : -64.028198637 Eh -1742.2959 eV + + +---------------------------- +LOEWDIN ORBITAL-COMPOSITIONS +---------------------------- + + 0 1 2 3 4 5 + -20.64570 -1.18879 -0.78981 -0.53024 -0.33618 -0.09526 + 2.00000 2.00000 1.97306 1.87006 1.24973 0.87975 + -------- -------- -------- -------- -------- -------- + 0 O s 99.5 74.5 2.3 0.0 0.0 3.4 + 0 O pz 0.0 0.0 0.0 0.0 93.7 0.0 + 0 O px 0.0 8.2 63.4 0.5 0.0 0.2 + 0 O py 0.0 0.4 0.5 81.1 0.0 16.5 + 0 O dz2 0.0 0.0 0.3 0.0 0.0 0.8 + 0 O dx2y2 0.0 0.0 1.0 0.1 0.0 1.7 + 0 O dxy 0.0 0.0 0.0 0.0 0.0 0.2 + 1 H s 0.1 4.0 29.1 0.1 0.0 1.9 + 1 H pz 0.0 0.0 0.0 0.0 5.6 0.0 + 1 H px 0.4 8.9 2.5 0.0 0.0 0.3 + 1 H py 0.0 0.1 0.0 5.7 0.0 0.5 + 2 H s 0.0 1.1 0.1 11.4 0.0 69.7 + 2 H pz 0.0 0.0 0.0 0.0 0.7 0.0 + 2 H px 0.0 0.0 0.6 0.1 0.0 0.1 + 2 H py 0.0 2.8 0.0 0.9 0.0 4.6 + + 6 7 8 9 10 11 + 0.63126 0.05726 0.08830 0.18573 0.19025 0.23643 + 0.02741 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 O s 6.4 0.5 1.0 2.2 0.0 2.2 + 0 O pz 0.0 0.0 0.0 0.0 91.4 0.0 + 0 O px 41.6 0.5 2.6 50.7 0.0 31.8 + 0 O py 0.0 3.9 0.4 35.3 0.0 44.8 + 0 O dz2 1.8 0.1 0.0 1.4 0.0 0.0 + 0 O dxz 0.0 0.0 0.0 0.0 0.2 0.0 + 0 O dx2y2 5.7 0.0 0.2 0.2 0.0 3.8 + 1 H s 33.9 91.3 1.1 2.0 0.0 4.0 + 1 H pz 0.0 0.0 0.0 0.0 3.5 0.0 + 1 H px 9.8 1.5 0.0 0.5 0.0 1.0 + 1 H py 0.0 0.1 0.0 1.2 0.0 4.1 + 2 H s 0.2 1.8 93.0 2.2 0.0 4.6 + 2 H pz 0.0 0.0 0.0 0.0 4.9 0.0 + 2 H px 0.2 0.0 0.3 3.4 0.0 2.3 + 2 H py 0.2 0.3 1.3 0.9 0.0 1.5 + + 12 13 14 15 16 17 + 0.29329 0.33365 0.36298 0.38866 0.47126 0.49037 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 O s 77.2 2.3 0.0 0.0 5.2 6.3 + 0 O pz 0.0 0.0 2.6 8.9 0.0 0.0 + 0 O px 2.2 3.3 0.0 0.0 3.0 0.9 + 0 O py 2.1 3.6 0.0 0.0 1.9 3.2 + 0 O dz2 4.3 0.5 0.0 0.0 0.8 1.2 + 0 O dxz 0.0 0.0 0.6 7.8 0.0 0.0 + 0 O dyz 0.0 0.0 3.4 0.7 0.0 0.0 + 0 O dx2y2 0.0 0.1 0.0 0.0 0.4 2.0 + 0 O dxy 0.5 4.9 0.0 0.0 0.4 0.5 + 1 H s 1.0 0.1 0.0 0.0 4.9 0.9 + 1 H pz 0.0 0.0 8.0 77.0 0.0 0.0 + 1 H px 0.0 0.9 0.0 0.0 74.4 0.0 + 1 H py 1.5 29.7 0.0 0.0 6.9 0.1 + 2 H s 2.9 0.1 0.0 0.0 0.5 8.2 + 2 H pz 0.0 0.0 85.4 5.6 0.0 0.0 + 2 H px 2.8 51.4 0.0 0.0 1.4 2.0 + 2 H py 5.5 3.0 0.0 0.0 0.0 74.6 + + 18 19 20 21 22 23 + 0.49870 0.77626 0.92273 1.04312 1.08409 1.09899 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 O s 0.4 3.4 2.0 0.0 0.9 0.0 + 0 O pz 0.0 0.0 0.0 0.5 0.0 4.8 + 0 O px 4.1 3.3 0.2 0.0 0.7 0.0 + 0 O py 4.1 0.4 1.1 0.0 7.8 0.0 + 0 O dz2 0.2 7.2 0.3 0.0 54.9 0.0 + 0 O dxz 0.0 0.0 0.0 0.6 0.0 81.1 + 0 O dyz 0.0 0.0 0.0 94.5 0.0 0.5 + 0 O dx2y2 0.1 8.7 0.0 0.0 10.1 0.0 + 0 O dxy 1.7 0.1 0.2 0.0 16.9 0.0 + 1 H s 0.8 71.7 2.6 0.0 1.0 0.0 + 1 H pz 0.0 0.0 0.0 0.0 0.0 13.4 + 1 H px 8.1 1.4 0.1 0.0 0.7 0.0 + 1 H py 45.9 0.1 0.1 0.0 3.0 0.0 + 2 H s 0.1 2.9 90.0 0.0 1.8 0.0 + 2 H pz 0.0 0.0 0.0 4.4 0.0 0.2 + 2 H px 34.3 0.4 0.2 0.0 1.2 0.0 + 2 H py 0.2 0.5 3.0 0.0 0.9 0.0 + + 24 25 26 27 28 29 + 1.13583 1.24416 1.38235 1.49992 1.62354 1.85021 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 O s 0.7 3.5 0.0 2.1 25.3 0.5 + 0 O pz 0.0 0.0 93.6 0.0 0.0 0.0 + 0 O px 0.2 30.9 0.0 0.2 25.5 0.6 + 0 O py 2.7 0.4 0.0 69.5 0.4 0.9 + 0 O dz2 14.9 2.9 0.0 2.4 5.0 0.0 + 0 O dxz 0.0 0.0 2.1 0.0 0.0 0.0 + 0 O dx2y2 0.4 44.8 0.0 0.4 8.5 0.3 + 0 O dxy 63.2 0.7 0.0 0.1 0.0 0.9 + 1 H s 1.5 12.4 0.0 0.6 12.0 0.1 + 1 H pz 0.0 0.0 3.3 0.0 0.0 0.0 + 1 H px 0.4 2.2 0.0 0.1 3.5 0.0 + 1 H py 10.2 0.1 0.0 0.9 0.2 22.5 + 2 H s 1.7 1.2 0.0 2.0 0.4 0.0 + 2 H pz 0.0 0.0 1.0 0.0 0.0 0.0 + 2 H px 1.7 0.4 0.0 2.3 0.7 74.1 + 2 H py 2.4 0.5 0.0 19.3 18.4 0.1 + + 30 31 32 33 34 35 + 1.85432 2.00161 2.07057 2.35297 2.43975 2.78148 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 O s 0.0 0.0 1.4 10.7 16.7 40.4 + 0 O pz 0.7 3.6 0.0 0.0 0.0 0.0 + 0 O px 0.0 0.0 2.7 7.0 1.3 10.9 + 0 O py 0.0 0.0 0.6 4.5 12.6 0.1 + 0 O dz2 0.0 0.0 0.0 0.4 1.7 9.8 + 0 O dxz 0.6 9.1 0.0 0.0 0.0 0.0 + 0 O dyz 0.8 0.1 0.0 0.0 0.0 0.0 + 0 O dx2y2 0.0 0.0 1.1 4.2 5.7 18.6 + 0 O dxy 0.0 0.0 11.0 0.4 0.4 0.0 + 1 H s 0.0 0.0 1.0 0.5 0.9 14.2 + 1 H pz 3.2 84.1 0.0 0.0 0.0 0.0 + 1 H px 0.0 0.0 0.6 56.0 12.3 5.6 + 1 H py 0.0 0.0 53.3 3.8 7.7 0.1 + 2 H s 0.0 0.0 0.3 0.7 1.9 0.1 + 2 H pz 94.7 3.2 0.0 0.0 0.0 0.0 + 2 H px 0.0 0.0 15.7 0.9 2.8 0.1 + 2 H py 0.0 0.0 12.2 10.7 35.9 0.1 + + 36 37 38 39 40 + 3.57204 3.62661 3.63902 3.70050 4.04182 + 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- + 0 O s 0.0 0.0 0.2 0.4 8.2 + 0 O pz 0.0 0.2 0.0 0.0 0.0 + 0 O px 0.0 0.0 0.0 0.3 3.3 + 0 O py 0.0 0.0 0.5 0.5 0.1 + 0 O dz2 0.0 0.0 36.7 39.7 12.4 + 0 O dxz 0.3 97.6 0.0 0.0 0.0 + 0 O dyz 99.6 0.3 0.0 0.0 0.0 + 0 O dx2y2 0.0 0.0 11.2 9.2 61.3 + 0 O dxy 0.0 0.0 50.1 47.3 0.1 + 1 H s 0.0 0.0 0.1 0.3 6.0 + 1 H pz 0.0 2.0 0.0 0.0 0.0 + 1 H px 0.0 0.0 0.1 0.1 8.3 + 1 H py 0.0 0.0 0.7 1.3 0.0 + 2 H s 0.0 0.0 0.2 0.7 0.1 + 2 H pz 0.1 0.0 0.0 0.0 0.0 + 2 H px 0.0 0.0 0.1 0.0 0.1 + 2 H py 0.0 0.0 0.0 0.2 0.0 + +---------------------------- +LOEWDIN REDUCED ACTIVE MOs +---------------------------- + + 0 1 2 3 4 5 + -20.64570 -1.18879 -0.78981 -0.53024 -0.33618 -0.09526 + 2.00000 2.00000 1.97306 1.87006 1.24973 0.87975 + -------- -------- -------- -------- -------- -------- + 0 O s 99.5 74.5 2.3 0.0 0.0 3.4 + 0 O pz 0.0 0.0 0.0 0.0 93.7 0.0 + 0 O px 0.0 8.2 63.4 0.5 0.0 0.2 + 0 O py 0.0 0.4 0.5 81.1 0.0 16.5 + 1 H s 0.1 4.0 29.1 0.1 0.0 1.9 + 1 H pz 0.0 0.0 0.0 0.0 5.6 0.0 + 1 H px 0.4 8.9 2.5 0.0 0.0 0.3 + 1 H py 0.0 0.1 0.0 5.7 0.0 0.5 + 2 H s 0.0 1.1 0.1 11.4 0.0 69.7 + + 6 7 8 9 10 11 + 0.63126 0.05726 0.08830 0.18573 0.19025 0.23643 + 0.02741 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 O s 6.4 0.5 1.0 2.2 0.0 2.2 + 0 O pz 0.0 0.0 0.0 0.0 91.4 0.0 + 0 O px 41.6 0.5 2.6 50.7 0.0 31.8 + 0 O py 0.0 3.9 0.4 35.3 0.0 44.8 + 0 O dx2y2 5.7 0.0 0.2 0.2 0.0 3.8 + 1 H s 33.9 91.3 1.1 2.0 0.0 4.0 + 1 H px 9.8 1.5 0.0 0.5 0.0 1.0 + 2 H s 0.2 1.8 93.0 2.2 0.0 4.6 + +------------------------------------------------------------------------------ + ORCA POPULATION ANALYSIS +------------------------------------------------------------------------------ +Input electron density ... ho-h_cas_aDZ_scanSA.scfp +Input spin density ... ho-h_cas_aDZ_scanSA.scfr +BaseName (.gbw .S,...) ... ho-h_cas_aDZ_scanSA + + ******************************** + * MULLIKEN POPULATION ANALYSIS * + ******************************** + +------------------------------------------ +MULLIKEN ATOMIC CHARGES AND SPIN DENSITIES +------------------------------------------ + 0 O : -0.202042 0.518906 + 1 H : 0.219421 -0.019511 + 2 H : -0.017379 0.500605 +Sum of atomic charges : 0.0000000 +Sum of atomic spin densities: 1.0000000 + +--------------------------------------------------- +MULLIKEN REDUCED ORBITAL CHARGES AND SPIN DENSITIES +--------------------------------------------------- +CHARGE + 0 O s : 3.902058 s : 3.902058 + pz : 1.236887 p : 4.295310 + px : 1.326472 + py : 1.731951 + dz2 : 0.001015 d : 0.004674 + dxz : 0.001176 + dyz : 0.000049 + dx2y2 : 0.001026 + dxy : 0.001408 + 1 H s : 0.714883 s : 0.714883 + pz : 0.010825 p : 0.065695 + px : 0.034361 + py : 0.020509 + 2 H s : 1.011839 s : 1.011839 + pz : 0.000792 p : 0.005540 + px : 0.002278 + py : 0.002471 + +SPIN + 0 O s : -0.004682 s : -0.004682 + pz : 0.493816 p : 0.522103 + px : 0.018395 + py : 0.009892 + dz2 : 0.000396 d : 0.001485 + dxz : 0.000470 + dyz : 0.000020 + dx2y2 : 0.000379 + dxy : 0.000221 + 1 H s : -0.023569 s : -0.023569 + pz : 0.004322 p : 0.004057 + px : -0.000215 + py : -0.000050 + 2 H s : 0.496919 s : 0.496919 + pz : 0.000316 p : 0.003687 + px : -0.000151 + py : 0.003522 + + + ******************************* + * LOEWDIN POPULATION ANALYSIS * + ******************************* + +----------------------------------------- +LOEWDIN ATOMIC CHARGES AND SPIN DENSITIES +----------------------------------------- + 0 O : 0.092900 0.563270 + 1 H : -0.106727 0.031206 + 2 H : 0.013827 0.405524 + +-------------------------------------------------- +LOEWDIN REDUCED ORBITAL CHARGES AND SPIN DENSITIES +-------------------------------------------------- +CHARGE + 0 O s : 3.559590 s : 3.559590 + pz : 1.171326 p : 4.289474 + px : 1.437794 + py : 1.680354 + dz2 : 0.014780 d : 0.058036 + dxz : 0.000270 + dyz : 0.000010 + dx2y2 : 0.040402 + dxy : 0.002574 + 1 H s : 0.682193 s : 0.682193 + pz : 0.069782 p : 0.424533 + px : 0.241617 + py : 0.113134 + 2 H s : 0.849367 s : 0.849367 + pz : 0.008341 p : 0.136805 + px : 0.013171 + py : 0.115294 + +SPIN + 0 O s : 0.018140 s : 0.018140 + pz : 0.467642 p : 0.531875 + px : 0.012707 + py : 0.051526 + dz2 : 0.003737 d : 0.013255 + dxz : 0.000108 + dyz : 0.000004 + dx2y2 : 0.008266 + dxy : 0.001141 + 1 H s : -0.002703 s : -0.002703 + pz : 0.027860 p : 0.033909 + px : 0.003438 + py : 0.002611 + 2 H s : 0.382209 s : 0.382209 + pz : 0.003330 p : 0.023315 + px : 0.000117 + py : 0.019868 + + + ***************************** + * MAYER POPULATION ANALYSIS * + ***************************** + + NA - Mulliken gross atomic population + ZA - Total nuclear charge + QA - Mulliken gross atomic charge + VA - Mayer's total valence + BVA - Mayer's bonded valence + FA - Mayer's free valence + + ATOM NA ZA QA VA BVA FA + 0 O 8.2020 8.0000 -0.2020 2.2137 0.9356 1.2780 + 1 H 0.7806 1.0000 0.2194 0.9357 0.8759 0.0598 + 2 H 1.0174 1.0000 -0.0174 0.9871 0.0550 0.9321 + + Mayer bond orders larger than 0.100000 +B( 0-O , 1-H ) : 0.8783 + +------------------ +MOLECULAR ORBITALS +------------------ + 0 1 2 3 4 5 + -20.64570 -1.18879 -0.78981 -0.53024 -0.33618 -0.09526 + 2.00000 2.00000 1.97306 1.87006 1.24973 0.87975 + -------- -------- -------- -------- -------- -------- + 0O 1s -1.001273 0.000846 0.002079 -0.001804 -0.000000 -0.002864 + 0O 2s -0.001375 -0.486625 0.091507 -0.001277 -0.000000 -0.072638 + 0O 3s 0.006799 -0.545094 -0.037489 -0.003667 -0.000000 -0.129329 + 0O 4s 0.003061 -0.065706 -0.026191 -0.002592 0.000000 -0.055631 + 0O 1pz 0.000000 0.000000 0.000000 -0.000000 -0.668651 -0.000000 + 0O 1px -0.000051 0.171263 0.505098 -0.044061 0.000000 0.029312 + 0O 1py -0.000156 0.038724 0.048776 0.591744 -0.000000 -0.305591 + 0O 2pz -0.000000 0.000000 0.000000 -0.000000 -0.448345 -0.000000 + 0O 2px 0.002587 0.124850 0.234724 -0.028545 0.000000 0.033443 + 0O 2py 0.000220 0.022273 0.033074 0.418315 -0.000000 -0.232383 + 0O 3pz 0.000000 0.000000 0.000000 -0.000000 -0.044596 0.000000 + 0O 3px 0.001071 0.000340 0.025217 -0.006902 0.000000 0.018640 + 0O 3py -0.000051 0.003416 0.006310 0.055274 -0.000000 -0.056202 + 0O 1dz2 0.000181 -0.000412 -0.011098 -0.000361 0.000000 -0.002536 + 0O 1dxz 0.000000 0.000000 -0.000000 -0.000000 -0.011795 -0.000000 + 0O 1dyz -0.000000 -0.000000 0.000000 -0.000000 -0.001522 0.000000 + 0O 1dx2y2 -0.000017 0.001388 0.019627 -0.003616 0.000000 -0.004247 + 0O 1dxy 0.000000 0.000920 0.002489 0.009540 -0.000000 -0.007276 + 0O 2dz2 -0.000199 -0.003535 0.006693 -0.006708 0.000000 -0.003559 + 0O 2dxz -0.000000 0.000000 -0.000000 -0.000000 -0.017381 -0.000000 + 0O 2dyz -0.000000 0.000000 0.000000 -0.000000 -0.004693 -0.000000 + 0O 2dx2y2 0.000258 0.013917 -0.015573 -0.011837 0.000000 0.000603 + 0O 2dxy -0.000014 0.003634 0.002348 0.012631 -0.000000 -0.005543 + 1H 1s 0.000351 -0.019817 0.447722 -0.022605 0.000000 0.002036 + 1H 2s -0.005461 0.073012 0.067549 0.008967 -0.000000 -0.000523 + 1H 3s -0.000567 0.004826 -0.000079 0.007084 -0.000000 -0.011200 + 1H 1pz 0.000000 0.000000 0.000000 -0.000000 -0.019782 -0.000000 + 1H 1px -0.000451 0.017581 -0.055843 0.001905 -0.000000 0.003529 + 1H 1py -0.000015 0.001810 -0.000587 0.019896 -0.000000 -0.008913 + 1H 2pz 0.000000 -0.000000 0.000000 -0.000000 -0.005031 0.000000 + 1H 2px 0.002535 -0.009597 0.016214 -0.006909 0.000000 0.010810 + 1H 2py 0.000028 0.001032 0.000208 0.008857 -0.000000 -0.003555 + 2H 1s -0.000051 -0.016070 -0.006828 0.177316 -0.000000 0.556447 + 2H 2s -0.000055 0.006958 -0.002409 0.088410 -0.000000 0.568386 + 2H 3s 0.000235 -0.000091 0.003677 -0.005804 -0.000000 0.062585 + 2H 1pz 0.000000 -0.000000 0.000000 -0.000000 -0.002297 0.000000 + 2H 1px -0.000018 0.000076 0.002248 0.001191 -0.000000 0.000478 + 2H 1py 0.000147 0.001885 0.002704 -0.002996 0.000000 0.010957 + 2H 2pz -0.000000 -0.000000 0.000000 -0.000000 -0.002266 0.000000 + 2H 2px 0.000112 0.000181 0.004289 0.002476 -0.000000 0.010105 + 2H 2py 0.000010 -0.000716 0.002854 0.012660 -0.000000 0.023580 + 6 7 8 9 10 11 + 0.63126 0.05726 0.08830 0.18573 0.19025 0.23643 + 0.02741 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0O 1s -0.074363 0.007533 -0.001125 -0.013459 0.000000 -0.017778 + 0O 2s -0.306615 0.006695 0.001707 0.041645 -0.000000 -0.030949 + 0O 3s -0.272969 -0.094843 0.021912 0.351475 -0.000000 0.266677 + 0O 4s -0.153611 -1.708204 -0.716052 1.650104 -0.000000 1.559164 + 0O 1pz 0.000000 -0.000000 -0.000000 0.000000 0.157007 -0.000000 + 0O 1px -0.766011 0.033463 0.005885 -0.044872 0.000000 -0.032194 + 0O 1py -0.018126 0.040723 0.029390 -0.075408 0.000000 0.108476 + 0O 2pz -0.000000 -0.000000 -0.000000 0.000000 0.312525 -0.000000 + 0O 2px -0.131637 -0.100345 -0.037615 -0.026078 0.000000 0.133572 + 0O 2py 0.007805 0.019780 0.013169 -0.088624 0.000000 0.140195 + 0O 3pz -0.000000 0.000000 0.000000 -0.000000 -1.295052 0.000000 + 0O 3px -0.002414 -0.549805 0.064336 1.461295 -0.000000 1.866709 + 0O 3py -0.004710 0.006538 -0.453085 1.192187 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Forming the transition density ... done in 0.0 sec +------------------------------------------------------------- +Memory for address arrays ... done +Make address arrays ... done +Memory for buffers ... done +Setting up spin-function prototypes ... (MAXOPEN=4) 2 4 6 done +Trivial cases - DOMO's ... done ( 0.0 MB) +Number of open shells ... 2 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Number of open shells ... 4 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Coupling container construction done +Memory for address arrays ... done +Make address arrays ... done +Memory for buffers ... done +Setting up spin-function prototypes ... (MAXOPEN=4) 0 2 4 6 done +Trivial cases - DOMO's ... done ( 0.0 MB) +Number of open shells ... 0 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Number of open shells ... 2 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Number of open shells ... 4 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Coupling container construction done + +-------------- +CASSCF TIMINGS +-------------- + +Total time ... 6.1 sec +Sum of individual times ... 5.5 sec ( 89.7%) + +Calculation of AO operators + F(Core) operator ... 0.0 sec ( 0.8%) + G(Act) operator ... 0.1 sec ( 1.2%) +Calculation of MO transformed quantities + J(MO) operators ... 2.7 sec ( 45.2%) + AO->MO one electron integrals ... 0.0 sec ( 0.0%) +Configuration interaction steps + CI-setup phase ... 0.2 sec ( 3.1%) + CI-solution phase ... 2.3 sec ( 38.6%) + Generation of densities ... 0.0 sec ( 0.2%) +Orbital improvement steps + Orbital gradient ... 0.0 sec ( 0.1%) + O(1) converger ... 0.0 sec ( 0.3%) +CPCM steps + Total CPCM time ... 0.0 sec ( 0.1%) +Properties ... 0.0 sec ( 0.1%) + SOC integral calculation ... 0.0 sec ( 0.0%) + SSC RMEs (incl. integrals) ... 0.0 sec ( 0.0%) + SOC RMEs ... 0.0 sec ( 0.0%) + +Maximum memory used throughout the entire CASSCF-calculation: 33.9 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +------------------------------------------------------------------------------ + ORCA PROPERTY INTEGRAL CALCULATIONS +------------------------------------------------------------------------------ + +GBWName ... ho-h_cas_aDZ_scanSA.gbw +Number of atoms ... 3 +Number of basis functions ... 47 +Max core memory ... 2000 MB + +Dipole integrals ... YES +Quadrupole integrals ... NO +Linear momentum integrals ... NO +Angular momentum integrals ... YES +Higher moments length integrals ... NO +Higher moments velocity integrals ... NO +Kinetic energy integrals ... NO +GIAO right hand sides ... NO +GIAO dipole derivative integrals ... NO +SOC integrals ... NO +EPR diamagnetic integrals (GIAO) ... NO +EPR gauge integrals ... NO +Field gradient integrals ... NO ( 0 nuclei) +Spin-dipole/Fermi contact integrals ... NO ( 0 nuclei) +Contact density integrals ... NO ( 0 nuclei) +Nucleus-orbit integrals ... NO ( 0 nuclei) +Geometric perturbations ... NO ( 3 nuclei) + +Choice of electric origin ... Center of mass +Position of electric origin ... ( -0.2418, -1.8534, -0.0080) +Choice of magnetic origin ... GIAO +Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) + +Calculating integrals ... Electric Dipole (Length) done ( 0.0 sec) +Calculating integrals ... Angular Momentum (ElOri) done ( 0.0 sec) + +Property integrals calculated in 0.0 sec + +Maximum memory used throughout the entire PROPINT-calculation: 3.7 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + ORCA-CASSCF +------------------------------------------------------------------------------- + +Setting up the integral package ... done + + +========================================== +CASSCF UV, CD spectra and dipole moments +========================================== + +---------------------------------------------------------------------------------------------------- + ABSORPTION SPECTRUM VIA TRANSITION ELECTRIC DIPOLE MOMENTS +---------------------------------------------------------------------------------------------------- + Transition Energy Energy Wavelength fosc(D2) D2 DX DY DZ + (eV) (cm-1) (nm) (au**2) (au) (au) (au) +---------------------------------------------------------------------------------------------------- + 0-1A -> 1-1A 1.863820 15032.7 665.2 0.000022717 0.00050 0.00000 -0.00000 0.02230 + +------------------------------------------------------------------------------------------ + CD SPECTRUM VIA TRANSITION ELECTRIC DIPOLE MOMENTS +------------------------------------------------------------------------------------------ + Transition Energy Energy Wavelength R MX MY MZ + (eV) (cm-1) (nm) (1e40*cgs) (au) (au) (au) +------------------------------------------------------------------------------------------ + 0-1A -> 1-1A 1.863820 15032.7 665.2 0.00000 -0.42303 -0.03554 -0.00000 +Calculating Transition_Moments ... + +-------------- +CASSCF TIMINGS +-------------- + +Total time ... 0.2 sec +Sum of individual times ... 0.1 sec ( 51.9%) + +Calculation of AO operators +Calculation of MO transformed quantities +Configuration interaction steps + CI-setup phase ... 0.1 sec ( 51.9%) +Orbital improvement steps + +Maximum memory used throughout the entire CASSCF-calculation: 34.0 MB + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -75.914825753218 +------------------------- -------------------- + + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) +Two-electron gradient (SHARK) ... done ( 0.0 sec) + +WARNING: THERE ARE 3 CONSTRAINED CARTESIAN COORDINATES + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 O : -0.018761490 0.010992078 0.000000000 + 2 H : 0.018049440 -0.001137294 -0.000000000 + 3 H : 0.000712050 -0.009854784 0.000000000 + +Difference to translation invariance: + : 0.0000000000 0.0000000000 0.0000000000 + +Difference to rotation invariance: + : -0.0000000000 0.0000000000 -0.0000091532 + +Norm of the Cartesian gradient ... 0.0299586178 +RMS gradient ... 0.0099862059 +MAX gradient ... 0.0187614898 + +------- +TIMINGS +------- + +Total SCF gradient time .... 0.025 sec + +Densities .... 0.001 sec ( 4.8%) +One electron gradient .... 0.005 sec ( 18.1%) +Two electron gradient .... 0.018 sec ( 72.9%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 11.5 MB +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (2022 redundants) done +Validating the new internal coordinates .... (2022 redundants) done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 3 +Number of internal coordinates .... 6 +Current Energy .... -75.914825753 Eh +Current gradient norm .... 0.029958618 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.300 +Evaluating the initial hessian .... (Almloef) done +Projecting the Hessian .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.998452084 +Lowest eigenvalues of augmented Hessian: + -0.000729465 0.072044141 0.399389566 1000.000000000 1000.000000000 +Length of the computed step .... 0.055704891 +The final length of the internal step .... 0.055704891 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0227414266 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0112864599 RMS(Int)= 0.0227456359 +Imposing constraints: + Iter 0: RMS(Cart)= 0.0000191461 RMS(Int)= 0.0000291563 + Iter 5: RMS(Cart)= 0.0000000251 RMS(Int)= 0.0000000382 +CONVERGED +done +Storing new coordinates .... done + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + RMS gradient 0.0065109060 0.0001000000 NO + MAX gradient 0.0146163608 0.0003000000 NO + RMS step 0.0227414266 0.0020000000 NO + MAX step 0.0390614817 0.0040000000 NO + ........................................................ + Max(Bonds) 0.0207 Max(Angles) 0.80 + Max(Dihed) 0.00 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(H 1,O 0) 1.0019 0.015792 -0.0207 0.9813 + 2. B(H 2,O 0) 1.7267 -0.009538 0.0000 1.7267 C + 3. B(H 2,H 1) 2.1141 0.000809 -0.0189 2.0952 + 4. A(H 1,O 0,H 2) 98.04 -0.000037 -0.48 97.56 + 5. A(O 0,H 1,H 2) 53.97 -0.004290 0.80 54.77 + 6. A(O 0,H 2,H 1) 27.99 0.004327 -0.32 27.67 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 6.797 %) +Internal coordinates : 0.000 s ( 0.606 %) +B/P matrices and projection : 0.000 s ( 3.129 %) +Hessian update/contruction : 0.002 s (50.976 %) +Making the step : 0.000 s ( 1.110 %) +Converting the step to Cartesian: 0.000 s ( 1.380 %) +Storing new data : 0.000 s (15.983 %) +Checking convergence : 0.000 s ( 0.000 %) +Final printing : 0.001 s (19.953 %) +Total time : 0.003 s + +Time for energy+gradient : 14.715 s +Time for complete geometry iter : 16.016 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 2 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + O -0.159708 -1.080619 -0.004254 + H 0.820828 -1.043359 -0.004254 + H -0.451688 0.621182 -0.004254 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 O 8.0000 0 15.999 -0.301805 -2.042073 -0.008039 + 1 H 1.0000 0 1.008 1.551139 -1.971663 -0.008039 + 2 H 1.0000 0 1.008 -0.853566 1.173864 -0.008039 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + H 1 0 0 0.981243374955 0.00000000 0.00000000 + H 1 2 0 1.726666644042 97.55936004 0.00000000 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + H 1 0 0 1.854281249390 0.00000000 0.00000000 + H 1 2 0 3.262927081816 97.55936004 0.00000000 + + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021, v3 2022-2024 +------------------------------------------------------------------------------ + + +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 3 +Number of basis functions ... 47 +Number of shells ... 25 +Maximum angular momentum ... 2 +Integral batch strategy ... SHARK/LIBINT Hybrid +RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) +Printlevel ... 1 +Contraction scheme used ... PARTIAL GENERAL contraction +Prescreening option ... SCHWARTZ + Thresh ... 2.500e-11 + Tcut ... 2.500e-12 + Tpresel ... 2.500e-12 +Coulomb Range Separation ... NOT USED +Exchange Range Separation ... NOT USED +Multipole approximations ... NOT USED +Finite Nucleus Model ... NOT USED +CABS basis ... NOT available +Auxiliary Coulomb fitting basis ... NOT available +Auxiliary J/K fitting basis ... NOT available +Auxiliary Correlation fitting basis ... NOT available +Auxiliary 'external' fitting basis ... NOT available + +Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 25 +Save PGC pre-screening integrals ... done ( 0.0 sec) Dimension = 25 +Calculate PGC overlap integrals ... done ( 0.0 sec) Dimension = 19 +Calculating pre-screening integrals (ORCA) ... done ( 0.1 sec) Dimension = 19 +Check shell pair data ... done ( 0.0 sec) +Shell pair information +Shell pair cut-off parameter TPreSel ... 2.5e-12 +Total number of shell pairs ... 325 +Shell pairs after pre-screening ... 325 +Total number of primitive shell pairs ... 505 +Primitive shell pairs kept ... 488 + la=0 lb=0: 136 shell pairs + la=1 lb=0: 112 shell pairs + la=1 lb=1: 28 shell pairs + la=2 lb=0: 32 shell pairs + la=2 lb=1: 14 shell pairs + la=2 lb=2: 3 shell pairs + +Calculating one electron integrals ... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 7.018689168742 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 3.155e-03 +Time for diagonalization ... 0.000 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.001 sec +Total time needed ... 0.005 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit +Diffuse basis detected: some atoms will have their outermost + angular grid increased by 1. + +Total number of grid points ... 13585 +Total number of batches ... 214 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4528 + +--------------------- +SHARK GRID GENERATION +--------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit +Diffuse basis detected: some atoms will have their outermost + angular grid increased by 1. +Steep s-basis detected: some atoms will have their radial + grid points doubled. + +Total number of grid points ... 20140 +Total number of batches ... 316 +Average number of points per batch ... 63 +Average number of grid points per atom ... 6713 +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 0.3 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 11.4 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +Occupation numbers will be reassigned to an Aufbau configuration + **** ENERGY FILE WAS UPDATED (ho-h_cas_aDZ_scanSA.en.tmp) **** +Finished Guess after 0.3 sec +Maximum memory used throughout the entire GUESS-calculation: 3.6 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + ORCA-CASSCF +------------------------------------------------------------------------------- + +Setting up the integral package ... Building the CAS space ... done (35 configurations for Mult=3) +Building the CAS space ... done (45 configurations for Mult=1) + +SYSTEM-SPECIFIC SETTINGS: +Number of active electrons ... 6 +Number of active orbitals ... 5 +Total number of electrons ... 10 +Total number of orbitals ... 41 + +Determined orbital ranges: + Internal 0 - 1 ( 2 orbitals) + Active 2 - 6 ( 5 orbitals) + External 7 - 40 ( 34 orbitals) +Number of rotation parameters ... 248 + +CI-STEP: +CI strategy ... General CI +Number of multiplicity blocks ... 2 +BLOCK 0 WEIGHT= 0.5000 + Multiplicity ... 3 + #(Configurations) ... 35 + #(CSFs) ... 45 + #(Roots) ... 1 + ROOT=0 WEIGHT= 0.500000 + +BLOCK 1 WEIGHT= 0.5000 + Multiplicity ... 1 + #(Configurations) ... 45 + #(CSFs) ... 50 + #(Roots) ... 2 + ROOT=0 WEIGHT= 0.250000 + ROOT=1 WEIGHT= 0.250000 + + PrintLevel ... 1 + N(GuessMat) ... 2048 + MaxDim(CI) ... 10 + MaxIter(CI) ... 64 + Energy Tolerance CI ... 2.50e-09 + Residual Tolerance CI ... 2.50e-09 + Shift(CI) ... 1.00e-04 + +INTEGRAL-TRANSFORMATION-STEP: + Algorithm ... EXACT + +ORBITAL-IMPROVEMENT-STEP: + Algorithm ... SuperCI(PT) + Default Parametrization ... CAYLEY + Act-Act rotations ... depends on algorithm used + + Note: SuperCI(PT) will ignore FreezeIE, FreezeAct and FreezeGrad. In general Default settings are encouraged. + In conjunction with ShiftUp, ShiftDn or GradScaling the performance of SuperCI(PT) is less optimal. + + MaxRot ... 2.00e-01 + Max. no of vectors (DIIS) ... 15 + DThresh (cut-off) metric ... 1.00e-06 + Switch step at gradient ... 3.00e-02 + Switch step at iteration ... 50 + Switch step to ... SuperCI(PT) + +SCF-SETTINGS: + Incremental ... on + RIJCOSX approximation ... off + RI-JK approximation ... off + AO integral handling ... DIRECT + Integral Neglect Thresh ... 2.50e-11 + Primitive cutoff TCut ... 2.50e-12 + Energy convergence tolerance ... 2.50e-08 + Orbital gradient convergence ... 2.50e-04 + Max. number of iterations ... 75 + + +FINAL ORBITALS: + Active Orbitals ... natural + Internal Orbitals ... canonical + External Orbitals ... canonical + +------------------ +CAS-SCF ITERATIONS +------------------ + + +MACRO-ITERATION 1: + --- Inactive Energy E0 = -63.97220774 Eh +CI-ITERATION 0: + -75.901088216 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.961330220 0.000000000000 ( 0.00) + -75.892530316 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + + <<<<<<<<<<<<<<<<<>>>>>>>>>>>>>>>>> + +BLOCK 0 MULT= 3 NROOTS= 1 +ROOT 0: E= -75.9010882156 Eh + 0.96466 [ 34]: 22110 + 0.02120 [ 29]: 21120 + 0.01073 [ 3]: 02112 + +BLOCK 1 MULT= 1 NROOTS= 2 +ROOT 0: E= -75.9613302197 Eh + 0.60139 [ 44]: 22200 + 0.33891 [ 38]: 21210 + 0.04464 [ 31]: 20220 + 0.00633 [ 7]: 02202 + 0.00385 [ 2]: 01212 +ROOT 1: E= -75.8925303157 Eh 1.872 eV 15099.8 cm**-1 + 0.95143 [ 43]: 22110 + 0.03497 [ 36]: 21120 + 0.01063 [ 5]: 02112 + + <<<<<<<<<<<<<<<<<>>>>>>>>>>>>>>>>> + + E(CAS)= -75.914009242 Eh DE= 0.000000e+00 + --- Energy gap subspaces: Ext-Act = -0.599 Act-Int = 0.386 + N(occ)= 1.97504 1.87007 1.24974 0.87975 0.02539 + ||g|| = 2.988581e-01 Max(G)= 2.823883e-01 Rot=6,0 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.019668421 Max(X)(2,1) = 0.014079974 + --- SFit(Active Orbitals) + +MACRO-ITERATION 2: + --- Inactive Energy E0 = -63.98798315 Eh +CI-ITERATION 0: + -75.902299004 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.962319432 0.000000000000 ( 0.00) + -75.893683599 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.915150260 Eh DE= -1.141018e-03 + --- Energy gap subspaces: Ext-Act = -0.603 Act-Int = 0.398 + N(occ)= 1.97483 1.86999 1.24973 0.87983 0.02562 + ||g|| = 2.733672e-02 Max(G)= 1.385674e-02 Rot=6,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.008097403 Max(X)(2,1) = -0.005671532 + --- SFit(Active Orbitals) + +MACRO-ITERATION 3: + --- Inactive Energy E0 = -63.97944740 Eh +CI-ITERATION 0: + -75.902334307 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.962406511 0.000000000000 ( 0.00) + -75.893721893 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.915199255 Eh DE= -4.899502e-05 + --- Energy gap subspaces: Ext-Act = -0.603 Act-Int = 0.393 + N(occ)= 1.97488 1.87007 1.24974 0.87975 0.02556 + ||g|| = 1.441904e-02 Max(G)= 9.746773e-03 Rot=6,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.003596997 Max(X)(2,1) = -0.002651892 + --- SFit(Active Orbitals) + +MACRO-ITERATION 4: + --- Inactive Energy E0 = -63.97438869 Eh +CI-ITERATION 0: + -75.902353078 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.962434737 0.000000000000 ( 0.00) + -75.893737386 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.915219570 Eh DE= -2.031537e-05 + --- Energy gap subspaces: Ext-Act = -0.605 Act-Int = 0.390 + N(occ)= 1.97494 1.87010 1.24974 0.87972 0.02550 + ||g|| = 7.354549e-03 Max(G)= 4.910622e-03 Rot=6,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.003097142 Max(X)(2,1) = -0.002600740 + --- SFit(Active Orbitals) + +MACRO-ITERATION 5: + --- Inactive Energy E0 = -63.96550197 Eh +CI-ITERATION 0: + -75.902367624 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.962436400 0.000000000000 ( 0.00) + -75.893746166 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.915229453 Eh DE= -9.883384e-06 + --- Energy gap subspaces: Ext-Act = -0.608 Act-Int = 0.383 + N(occ)= 1.97507 1.87012 1.24974 0.87971 0.02537 + ||g|| = 2.531324e-03 Max(G)= 1.067193e-03 Rot=6,0 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.001742131 Max(X)(2,1) = -0.001548173 + --- SFit(Active Orbitals) + +MACRO-ITERATION 6: + --- Inactive Energy E0 = -63.95910475 Eh +CI-ITERATION 0: + -75.902370198 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.962433611 0.000000000000 ( 0.01) + -75.893749117 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.915230781 Eh DE= -1.327438e-06 + --- Energy gap subspaces: Ext-Act = -0.610 Act-Int = 0.379 + N(occ)= 1.97515 1.87013 1.24974 0.87970 0.02529 + ||g|| = 8.399391e-04 Max(G)= 5.039229e-04 Rot=6,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.000387665 Max(X)(2,1) = -0.000322732 + --- SFit(Active Orbitals) + +MACRO-ITERATION 7: + --- Inactive Energy E0 = -63.95783810 Eh +CI-ITERATION 0: + -75.902370723 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.962432697 0.000000000000 ( 0.00) + -75.893749351 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.915230873 Eh DE= -9.267360e-08 + --- Energy gap subspaces: Ext-Act = -0.610 Act-Int = 0.378 + N(occ)= 1.97516 1.87013 1.24974 0.87970 0.02528 + ||g|| = 2.268784e-04 Max(G)= 1.105078e-04 Rot=6,1 + ---- THE CAS-SCF GRADIENT HAS CONVERGED ---- + --- FINALIZING ORBITALS --- + ---- DOING ONE FINAL ITERATION FOR PRINTING ---- + --- Canonicalize Internal Space + --- Canonicalize External Space + +MACRO-ITERATION 8: + --- Inactive Energy E0 = -63.95783810 Eh + --- All densities will be recomputed +CI-ITERATION 0: + -75.902370723 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.962432697 0.000000000000 ( 0.00) + -75.893749351 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.915230873 Eh DE= 7.983658e-11 + --- Energy gap subspaces: Ext-Act = -0.610 Act-Int = 0.378 + N(occ)= 1.97517 1.87014 1.24974 0.87970 0.02526 + ||g|| = 2.268784e-04 Max(G)= -1.104636e-04 Rot=6,1 +-------------- +CASSCF RESULTS +-------------- + +Final CASSCF energy : -75.915230873 Eh -2065.7585 eV + + +--------------------------------------------- +CAS-SCF STATES FOR BLOCK 0 MULT= 3 NROOTS= 1 +--------------------------------------------- + +ROOT 0: E= -75.9023707227 Eh + 0.96517 [ 34]: 22110 + 0.02072 [ 29]: 21120 + 0.01066 [ 3]: 02112 + + +--------------------------------------------- +CAS-SCF STATES FOR BLOCK 1 MULT= 1 NROOTS= 2 +--------------------------------------------- + +ROOT 0: E= -75.9624326966 Eh + 0.59990 [ 44]: 22200 + 0.34088 [ 38]: 21210 + 0.04430 [ 31]: 20220 + 0.00630 [ 7]: 02202 + 0.00383 [ 2]: 01212 +ROOT 1: E= -75.8937493514 Eh 1.869 eV 15074.3 cm**-1 + 0.95196 [ 43]: 22110 + 0.03455 [ 36]: 21120 + 0.01056 [ 5]: 02112 + + +----------------------------- +SA-CASSCF TRANSITION ENERGIES +------------------------------ + +LOWEST ROOT (ROOT 0 ,MULT 1) = -75.962432697 Eh -2067.043 eV + +STATE ROOT MULT DE/a.u. DE/eV DE/cm**-1 + 1: 0 3 0.060062 1.634 13182.1 + 2: 1 1 0.068683 1.869 15074.3 + + +-------------- +DENSITY MATRIX +-------------- + + 0 1 2 3 4 + 0 1.975172 0.000000 -0.000000 0.000000 -0.000000 + 1 0.000000 1.870140 -0.000000 -0.000000 -0.000000 + 2 -0.000000 -0.000000 1.249736 0.000000 -0.000000 + 3 0.000000 -0.000000 0.000000 0.879696 -0.000000 + 4 -0.000000 -0.000000 -0.000000 -0.000000 0.025256 +Trace of the electron density: 6.000000 +Extracting Spin-Density from 2-RDM (MULT=3) ... done +Extracting Spin-Density from 2-RDM (MULT=1) ... done + +------------------- +SPIN-DENSITY MATRIX +------------------- + + 0 1 2 3 4 + 0 0.000296 -0.000077 0.000000 -0.001213 0.019046 + 1 -0.000077 0.011097 0.000000 0.071643 0.003075 + 2 0.000000 0.000000 0.499038 -0.000000 -0.000000 + 3 -0.001213 0.071643 -0.000000 0.488800 -0.002111 + 4 0.019046 0.003075 -0.000000 -0.002111 0.000770 +Trace of the spin density: 1.000000 + +----------------- +ENERGY COMPONENTS +----------------- + +One electron energy : -118.281366955 Eh -3218.5996 eV +Two electron energy : 35.347446913 Eh 961.8529 eV +Nuclear repulsion energy : 7.018689169 Eh 190.9882 eV + ---------------- + -75.915230873 + +Kinetic energy : 75.876351593 Eh 2064.7005 eV +Potential energy : -151.791582466 Eh -4130.4589 eV +Virial ratio : -2.000512403 + ---------------- + -75.915230873 + +Core energy : -63.957838102 Eh -1740.3813 eV + + +---------------------------- +LOEWDIN REDUCED ACTIVE MOs +---------------------------- + + 0 1 2 3 4 5 + -20.64421 -1.18433 -0.80667 -0.53103 -0.33689 -0.09559 + 2.00000 2.00000 1.97517 1.87014 1.24974 0.87970 + -------- -------- -------- -------- -------- -------- + 0 O s 99.5 73.7 2.5 0.0 0.0 3.4 + 0 O pz 0.0 0.0 0.0 0.0 93.4 0.0 + 0 O px 0.0 8.7 63.0 0.6 0.0 0.3 + 0 O py 0.0 0.5 0.6 80.7 0.0 16.4 + 1 H s 0.1 4.1 29.2 0.1 0.0 1.9 + 1 H pz 0.0 0.0 0.0 0.0 5.9 0.0 + 1 H px 0.4 9.1 2.6 0.1 0.0 0.3 + 1 H py 0.0 0.1 0.0 6.0 0.0 0.5 + 2 H s 0.0 1.1 0.1 11.4 0.0 69.7 + + 6 7 8 9 10 11 + 0.66701 0.05697 0.08816 0.18570 0.18982 0.23631 + 0.02526 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 O s 6.6 0.4 1.0 2.1 0.0 2.3 + 0 O pz 0.0 0.0 0.0 0.0 91.5 0.0 + 0 O px 41.3 0.5 2.6 51.0 0.0 31.6 + 0 O py 0.0 4.0 0.5 35.2 0.0 44.9 + 0 O dx2y2 5.6 0.0 0.2 0.2 0.0 3.7 + 1 H s 33.5 91.2 1.1 1.9 0.0 4.1 + 1 H px 10.3 1.5 0.0 0.5 0.0 0.9 + 2 H s 0.2 1.9 92.9 2.2 0.0 4.7 + + +------------------------------------------------------------- + Forming the transition density ... done in 0.0 sec +------------------------------------------------------------- +Memory for address arrays ... done +Make address arrays ... done +Memory for buffers ... done +Setting up spin-function prototypes ... (MAXOPEN=4) 2 4 6 done +Trivial cases - DOMO's ... done ( 0.0 MB) +Number of open shells ... 2 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Number of open shells ... 4 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Coupling container construction done +Memory for address arrays ... done +Make address arrays ... done +Memory for buffers ... done +Setting up spin-function prototypes ... (MAXOPEN=4) 0 2 4 6 done +Trivial cases - DOMO's ... done ( 0.0 MB) +Number of open shells ... 0 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Number of open shells ... 2 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Number of open shells ... 4 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Coupling container construction done + +-------------- +CASSCF TIMINGS +-------------- + +Total time ... 4.7 sec +Sum of individual times ... 4.3 sec ( 91.0%) + +Calculation of AO operators + F(Core) operator ... 0.0 sec ( 0.9%) + G(Act) operator ... 0.1 sec ( 2.4%) +Calculation of MO transformed quantities + J(MO) operators ... 2.1 sec ( 43.3%) + AO->MO one electron integrals ... 0.0 sec ( 0.0%) +Configuration interaction steps + CI-setup phase ... 0.2 sec ( 3.7%) + CI-solution phase ... 1.8 sec ( 38.9%) + Generation of densities ... 0.0 sec ( 0.3%) +Orbital improvement steps + Orbital gradient ... 0.0 sec ( 0.1%) + O(1) converger ... 0.1 sec ( 1.1%) +CPCM steps + Total CPCM time ... 0.0 sec ( 0.1%) +Properties ... 0.0 sec ( 0.1%) + SOC integral calculation ... 0.0 sec ( 0.0%) + SSC RMEs (incl. integrals) ... 0.0 sec ( 0.0%) + SOC RMEs ... 0.0 sec ( 0.0%) + +Maximum memory used throughout the entire CASSCF-calculation: 34.1 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +------------------------------------------------------------------------------ + ORCA PROPERTY INTEGRAL CALCULATIONS +------------------------------------------------------------------------------ + +GBWName ... ho-h_cas_aDZ_scanSA.gbw +Number of atoms ... 3 +Number of basis functions ... 47 +Max core memory ... 2000 MB + +Dipole integrals ... YES +Quadrupole integrals ... NO +Linear momentum integrals ... NO +Angular momentum integrals ... YES +Higher moments length integrals ... NO +Higher moments velocity integrals ... NO +Kinetic energy integrals ... NO +GIAO right hand sides ... NO +GIAO dipole derivative integrals ... NO +SOC integrals ... NO +EPR diamagnetic integrals (GIAO) ... NO +EPR gauge integrals ... NO +Field gradient integrals ... NO ( 0 nuclei) +Spin-dipole/Fermi contact integrals ... NO ( 0 nuclei) +Contact density integrals ... NO ( 0 nuclei) +Nucleus-orbit integrals ... NO ( 0 nuclei) +Geometric perturbations ... NO ( 3 nuclei) + +Choice of electric origin ... Center of mass +Position of electric origin ... ( -0.2290, -1.8582, -0.0080) +Choice of magnetic origin ... GIAO +Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) + +Calculating integrals ... Electric Dipole (Length) done ( 0.0 sec) +Calculating integrals ... Angular Momentum (ElOri) done ( 0.0 sec) + +Property integrals calculated in 0.0 sec + +Maximum memory used throughout the entire PROPINT-calculation: 3.7 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + ORCA-CASSCF +------------------------------------------------------------------------------- + +Setting up the integral package ... done + + +========================================== +CASSCF UV, CD spectra and dipole moments +========================================== + +---------------------------------------------------------------------------------------------------- + ABSORPTION SPECTRUM VIA TRANSITION ELECTRIC DIPOLE MOMENTS +---------------------------------------------------------------------------------------------------- + Transition Energy Energy Wavelength fosc(D2) D2 DX DY DZ + (eV) (cm-1) (nm) (au**2) (au) (au) (au) +---------------------------------------------------------------------------------------------------- + 0-1A -> 1-1A 1.868969 15074.3 663.4 0.000023205 0.00051 -0.00000 0.00000 0.02251 + +------------------------------------------------------------------------------------------ + CD SPECTRUM VIA TRANSITION ELECTRIC DIPOLE MOMENTS +------------------------------------------------------------------------------------------ + Transition Energy Energy Wavelength R MX MY MZ + (eV) (cm-1) (nm) (1e40*cgs) (au) (au) (au) +------------------------------------------------------------------------------------------ + 0-1A -> 1-1A 1.868969 15074.3 663.4 -0.00000 -0.42251 -0.04072 0.00000 +Calculating Transition_Moments ... + +-------------- +CASSCF TIMINGS +-------------- + +Total time ... 0.3 sec +Sum of individual times ... 0.1 sec ( 46.6%) + +Calculation of AO operators +Calculation of MO transformed quantities +Configuration interaction steps + CI-setup phase ... 0.1 sec ( 46.6%) +Orbital improvement steps + +Maximum memory used throughout the entire CASSCF-calculation: 34.2 MB + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -75.915230873354 +------------------------- -------------------- + + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) +Two-electron gradient (SHARK) ... done ( 0.0 sec) + +WARNING: THERE ARE 3 CONSTRAINED CARTESIAN COORDINATES + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 O : -0.001875809 0.011379017 0.000000000 + 2 H : 0.001046632 -0.001472795 0.000000000 + 3 H : 0.000829177 -0.009906222 -0.000000000 + +Difference to translation invariance: + : 0.0000000000 0.0000000000 0.0000000000 + +Difference to rotation invariance: + : -0.0000000000 0.0000000000 -0.0000034107 + +Norm of the Cartesian gradient ... 0.0153325155 +RMS gradient ... 0.0051108385 +MAX gradient ... 0.0113790174 + +------- +TIMINGS +------- + +Total SCF gradient time .... 0.038 sec + +Densities .... 0.002 sec ( 4.2%) +One electron gradient .... 0.004 sec ( 10.9%) +Two electron gradient .... 0.018 sec ( 48.8%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 11.5 MB +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (2022 redundants) done +Validating the new internal coordinates .... (2022 redundants) done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 3 +Number of internal coordinates .... 6 +Current Energy .... -75.915230873 Eh +Current gradient norm .... 0.015332515 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.300 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.999727309 +Lowest eigenvalues of augmented Hessian: + -0.000033728 0.061811121 0.425701509 912.054091927 1000.000000000 +Length of the computed step .... 0.023358193 +The final length of the internal step .... 0.023358193 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0095359423 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0049219381 RMS(Int)= 0.0095371346 +Imposing constraints: + Iter 0: RMS(Cart)= 0.0000129658 RMS(Int)= 0.0000202354 + Iter 5: RMS(Cart)= 0.0000000185 RMS(Int)= 0.0000000289 +CONVERGED +done +Storing new coordinates .... done +The predicted energy change is .... -0.000016873 +Previously predicted energy change .... -0.000365864 +Actually observed energy change .... -0.000405120 +Ratio of predicted to observed change .... 1.107296660 +New trust radius .... 0.450000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0004051201 0.0000050000 NO + RMS gradient 0.0005896874 0.0001000000 NO + MAX gradient 0.0011383548 0.0003000000 NO + RMS step 0.0095359423 0.0020000000 NO + MAX step 0.0184688347 0.0040000000 NO + ........................................................ + Max(Bonds) 0.0098 Max(Angles) 0.62 + Max(Dihed) 0.00 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(H 1,O 0) 0.9812 0.001212 -0.0019 0.9794 + 2. B(H 2,O 0) 1.7267 -0.007933 -0.0000 1.7267 C + 3. B(H 2,H 1) 2.0952 -0.001728 -0.0098 2.0855 + 4. A(H 1,O 0,H 2) 97.56 0.003037 -0.62 96.94 + 5. A(O 0,H 1,H 2) 54.78 -0.003397 0.49 55.26 + 6. A(O 0,H 2,H 1) 27.66 0.000360 0.13 27.79 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 8.304 %) +Internal coordinates : 0.000 s ( 0.447 %) +B/P matrices and projection : 0.000 s ( 2.938 %) +Hessian update/contruction : 0.001 s (46.982 %) +Making the step : 0.000 s ( 1.118 %) +Converting the step to Cartesian: 0.000 s ( 0.958 %) +Storing new data : 0.001 s (20.313 %) +Checking convergence : 0.000 s ( 0.256 %) +Final printing : 0.001 s (18.620 %) +Total time : 0.003 s + +Time for energy+gradient : 13.476 s +Time for complete geometry iter : 14.792 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 3 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + O -0.160328 -1.083565 -0.004254 + H 0.818003 -1.038159 -0.004254 + H -0.448243 0.618928 -0.004254 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 O 8.0000 0 15.999 -0.302975 -2.047640 -0.008039 + 1 H 1.0000 0 1.008 1.545801 -1.961837 -0.008039 + 2 H 1.0000 0 1.008 -0.847057 1.169605 -0.008039 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + H 1 0 0 0.979383515195 0.00000000 0.00000000 + H 1 2 0 1.726666648941 96.94146520 0.00000000 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + H 1 0 0 1.850766623795 0.00000000 0.00000000 + H 1 2 0 3.262927091073 96.94146520 0.00000000 + + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021, v3 2022-2024 +------------------------------------------------------------------------------ + + +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 3 +Number of basis functions ... 47 +Number of shells ... 25 +Maximum angular momentum ... 2 +Integral batch strategy ... SHARK/LIBINT Hybrid +RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) +Printlevel ... 1 +Contraction scheme used ... PARTIAL GENERAL contraction +Prescreening option ... SCHWARTZ + Thresh ... 2.500e-11 + Tcut ... 2.500e-12 + Tpresel ... 2.500e-12 +Coulomb Range Separation ... NOT USED +Exchange Range Separation ... NOT USED +Multipole approximations ... NOT USED +Finite Nucleus Model ... NOT USED +CABS basis ... NOT available +Auxiliary Coulomb fitting basis ... NOT available +Auxiliary J/K fitting basis ... NOT available +Auxiliary Correlation fitting basis ... NOT available +Auxiliary 'external' fitting basis ... NOT available + +Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 25 +Save PGC pre-screening integrals ... done ( 0.0 sec) Dimension = 25 +Calculate PGC overlap integrals ... done ( 0.0 sec) Dimension = 19 +Calculating pre-screening integrals (ORCA) ... done ( 0.1 sec) Dimension = 19 +Check shell pair data ... done ( 0.0 sec) +Shell pair information +Shell pair cut-off parameter TPreSel ... 2.5e-12 +Total number of shell pairs ... 325 +Shell pairs after pre-screening ... 325 +Total number of primitive shell pairs ... 505 +Primitive shell pairs kept ... 488 + la=0 lb=0: 136 shell pairs + la=1 lb=0: 112 shell pairs + la=1 lb=1: 28 shell pairs + la=2 lb=0: 32 shell pairs + la=2 lb=1: 14 shell pairs + la=2 lb=2: 3 shell pairs + +Calculating one electron integrals ... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 7.028060338256 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 3.143e-03 +Time for diagonalization ... 0.000 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.001 sec +Total time needed ... 0.005 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit +Diffuse basis detected: some atoms will have their outermost + angular grid increased by 1. + +Total number of grid points ... 13585 +Total number of batches ... 214 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4528 + +--------------------- +SHARK GRID GENERATION +--------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit +Diffuse basis detected: some atoms will have their outermost + angular grid increased by 1. +Steep s-basis detected: some atoms will have their radial + grid points doubled. + +Total number of grid points ... 20138 +Total number of batches ... 317 +Average number of points per batch ... 63 +Average number of grid points per atom ... 6713 +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 0.3 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 11.4 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +Occupation numbers will be reassigned to an Aufbau configuration + **** ENERGY FILE WAS UPDATED (ho-h_cas_aDZ_scanSA.en.tmp) **** +Finished Guess after 0.3 sec +Maximum memory used throughout the entire GUESS-calculation: 3.6 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + ORCA-CASSCF +------------------------------------------------------------------------------- + +Setting up the integral package ... Building the CAS space ... done (35 configurations for Mult=3) +Building the CAS space ... done (45 configurations for Mult=1) + +SYSTEM-SPECIFIC SETTINGS: +Number of active electrons ... 6 +Number of active orbitals ... 5 +Total number of electrons ... 10 +Total number of orbitals ... 41 + +Determined orbital ranges: + Internal 0 - 1 ( 2 orbitals) + Active 2 - 6 ( 5 orbitals) + External 7 - 40 ( 34 orbitals) +Number of rotation parameters ... 248 + +CI-STEP: +CI strategy ... General CI +Number of multiplicity blocks ... 2 +BLOCK 0 WEIGHT= 0.5000 + Multiplicity ... 3 + #(Configurations) ... 35 + #(CSFs) ... 45 + #(Roots) ... 1 + ROOT=0 WEIGHT= 0.500000 + +BLOCK 1 WEIGHT= 0.5000 + Multiplicity ... 1 + #(Configurations) ... 45 + #(CSFs) ... 50 + #(Roots) ... 2 + ROOT=0 WEIGHT= 0.250000 + ROOT=1 WEIGHT= 0.250000 + + PrintLevel ... 1 + N(GuessMat) ... 2048 + MaxDim(CI) ... 10 + MaxIter(CI) ... 64 + Energy Tolerance CI ... 2.50e-09 + Residual Tolerance CI ... 2.50e-09 + Shift(CI) ... 1.00e-04 + +INTEGRAL-TRANSFORMATION-STEP: + Algorithm ... EXACT + +ORBITAL-IMPROVEMENT-STEP: + Algorithm ... SuperCI(PT) + Default Parametrization ... CAYLEY + Act-Act rotations ... depends on algorithm used + + Note: SuperCI(PT) will ignore FreezeIE, FreezeAct and FreezeGrad. In general Default settings are encouraged. + In conjunction with ShiftUp, ShiftDn or GradScaling the performance of SuperCI(PT) is less optimal. + + MaxRot ... 2.00e-01 + Max. no of vectors (DIIS) ... 15 + DThresh (cut-off) metric ... 1.00e-06 + Switch step at gradient ... 3.00e-02 + Switch step at iteration ... 50 + Switch step to ... SuperCI(PT) + +SCF-SETTINGS: + Incremental ... on + RIJCOSX approximation ... off + RI-JK approximation ... off + AO integral handling ... DIRECT + Integral Neglect Thresh ... 2.50e-11 + Primitive cutoff TCut ... 2.50e-12 + Energy convergence tolerance ... 2.50e-08 + Orbital gradient convergence ... 2.50e-04 + Max. number of iterations ... 75 + + +FINAL ORBITALS: + Active Orbitals ... natural + Internal Orbitals ... canonical + External Orbitals ... canonical + +------------------ +CAS-SCF ITERATIONS +------------------ + + +MACRO-ITERATION 1: + --- Inactive Energy E0 = -63.95124187 Eh +CI-ITERATION 0: + -75.902347995 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.962561627 0.000000000000 ( 0.00) + -75.893725921 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + + <<<<<<<<<<<<<<<<<>>>>>>>>>>>>>>>>> + +BLOCK 0 MULT= 3 NROOTS= 1 +ROOT 0: E= -75.9023479946 Eh + 0.96529 [ 34]: 22110 + 0.02069 [ 29]: 21120 + 0.01059 [ 3]: 02112 + +BLOCK 1 MULT= 1 NROOTS= 2 +ROOT 0: E= -75.9625616267 Eh + 0.60010 [ 44]: 22200 + 0.34081 [ 38]: 21210 + 0.04426 [ 31]: 20220 + 0.00626 [ 7]: 02202 + 0.00380 [ 2]: 01212 +ROOT 1: E= -75.8937259212 Eh 1.873 eV 15107.7 cm**-1 + 0.95209 [ 43]: 22110 + 0.03450 [ 36]: 21120 + 0.01049 [ 5]: 02112 + + <<<<<<<<<<<<<<<<<>>>>>>>>>>>>>>>>> + + E(CAS)= -75.915245884 Eh DE= 0.000000e+00 + --- Energy gap subspaces: Ext-Act = -0.612 Act-Int = 0.376 + N(occ)= 1.97534 1.87021 1.24974 0.87962 0.02509 + ||g|| = 2.838326e-02 Max(G)= -2.567526e-02 Rot=6,0 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.001990882 Max(X)(2,1) = 0.001069083 + --- SFit(Active Orbitals) + +MACRO-ITERATION 2: + --- Inactive Energy E0 = -63.95244286 Eh +CI-ITERATION 0: + -75.902363643 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.962568597 0.000000000000 ( 0.00) + -75.893740206 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.915259022 Eh DE= -1.313797e-05 + --- Energy gap subspaces: Ext-Act = -0.613 Act-Int = 0.377 + N(occ)= 1.97532 1.87022 1.24974 0.87961 0.02511 + ||g|| = 2.798917e-03 Max(G)= -1.015604e-03 Rot=6,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.000879528 Max(X)(2,1) = -0.000434868 + --- SFit(Active Orbitals) + +MACRO-ITERATION 3: + --- Inactive Energy E0 = -63.95167814 Eh +CI-ITERATION 0: + -75.902361760 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.962576626 0.000000000000 ( 0.00) + -75.893738427 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.915259643 Eh DE= -6.212386e-07 + --- Energy gap subspaces: Ext-Act = -0.613 Act-Int = 0.377 + N(occ)= 1.97532 1.87024 1.24974 0.87959 0.02511 + ||g|| = 1.259758e-03 Max(G)= -6.908949e-04 Rot=6,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.000454229 Max(X)(27,6) = -0.000202101 + --- SFit(Active Orbitals) + +MACRO-ITERATION 4: + --- Inactive Energy E0 = -63.95114743 Eh +CI-ITERATION 0: + -75.902361134 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.962580710 0.000000000000 ( 0.00) + -75.893736486 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.915259866 Eh DE= -2.224747e-07 + --- Energy gap subspaces: Ext-Act = -0.613 Act-Int = 0.376 + N(occ)= 1.97533 1.87026 1.24974 0.87957 0.02510 + ||g|| = 3.703717e-04 Max(G)= -2.164171e-04 Rot=6,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.000262886 Max(X)(2,1) = -0.000186560 + --- SFit(Active Orbitals) + +MACRO-ITERATION 5: + --- Inactive Energy E0 = -63.95063183 Eh +CI-ITERATION 0: + -75.902361479 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.962580905 0.000000000000 ( 0.00) + -75.893735745 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.915259902 Eh DE= -3.600977e-08 + --- Energy gap subspaces: Ext-Act = -0.613 Act-Int = 0.376 + N(occ)= 1.97534 1.87027 1.24974 0.87957 0.02509 + ||g|| = 1.518199e-04 Max(G)= -6.577101e-05 Rot=6,1 + ---- THE CAS-SCF GRADIENT HAS CONVERGED ---- + --- FINALIZING ORBITALS --- + ---- DOING ONE FINAL ITERATION FOR PRINTING ---- + --- Canonicalize Internal Space + --- Canonicalize External Space + +MACRO-ITERATION 6: + --- Inactive Energy E0 = -63.95063183 Eh + --- All densities will be recomputed +CI-ITERATION 0: + -75.902361479 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.962580905 0.000000000000 ( 0.00) + -75.893735745 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.915259902 Eh DE= 1.250555e-11 + --- Energy gap subspaces: Ext-Act = -0.613 Act-Int = 0.376 + N(occ)= 1.97534 1.87027 1.24974 0.87957 0.02509 + ||g|| = 1.518199e-04 Max(G)= 6.581092e-05 Rot=6,1 +-------------- +CASSCF RESULTS +-------------- + +Final CASSCF energy : -75.915259902 Eh -2065.7592 eV + + +--------------------------------------------- +CAS-SCF STATES FOR BLOCK 0 MULT= 3 NROOTS= 1 +--------------------------------------------- + +ROOT 0: E= -75.9023614786 Eh + 0.96527 [ 34]: 22110 + 0.02070 [ 29]: 21120 + 0.01058 [ 3]: 02112 + + +--------------------------------------------- +CAS-SCF STATES FOR BLOCK 1 MULT= 1 NROOTS= 2 +--------------------------------------------- + +ROOT 0: E= -75.9625809052 Eh + 0.60045 [ 44]: 22200 + 0.34039 [ 38]: 21210 + 0.04431 [ 31]: 20220 + 0.00626 [ 7]: 02202 + 0.00380 [ 2]: 01212 +ROOT 1: E= -75.8937357455 Eh 1.873 eV 15109.8 cm**-1 + 0.95205 [ 43]: 22110 + 0.03455 [ 36]: 21120 + 0.01049 [ 5]: 02112 + + +----------------------------- +SA-CASSCF TRANSITION ENERGIES +------------------------------ + +LOWEST ROOT (ROOT 0 ,MULT 1) = -75.962580905 Eh -2067.047 eV + +STATE ROOT MULT DE/a.u. DE/eV DE/cm**-1 + 1: 0 3 0.060219 1.639 13216.6 + 2: 1 1 0.068845 1.873 15109.8 + + +-------------- +DENSITY MATRIX +-------------- + + 0 1 2 3 4 + 0 1.975339 -0.000000 -0.000000 0.000000 0.000000 + 1 -0.000000 1.870269 -0.000000 0.000000 0.000000 + 2 -0.000000 -0.000000 1.249736 -0.000000 0.000000 + 3 0.000000 0.000000 -0.000000 0.879569 -0.000000 + 4 0.000000 0.000000 0.000000 -0.000000 0.025088 +Trace of the electron density: 6.000000 +Extracting Spin-Density from 2-RDM (MULT=3) ... done +Extracting Spin-Density from 2-RDM (MULT=1) ... done + +------------------- +SPIN-DENSITY MATRIX +------------------- + + 0 1 2 3 4 + 0 0.000292 0.000075 -0.000000 -0.001205 -0.018981 + 1 0.000075 0.011092 0.000000 -0.071614 0.003102 + 2 -0.000000 0.000000 0.499046 0.000000 0.000000 + 3 -0.001205 -0.071614 0.000000 0.488804 0.002142 + 4 -0.018981 0.003102 0.000000 0.002142 0.000766 +Trace of the spin density: 1.000000 + +----------------- +ENERGY COMPONENTS +----------------- + +One electron energy : -118.297745162 Eh -3219.0453 eV +Two electron energy : 35.354424922 Eh 962.0428 eV +Nuclear repulsion energy : 7.028060338 Eh 191.2432 eV + ---------------- + -75.915259902 + +Kinetic energy : 75.879407745 Eh 2064.7837 eV +Potential energy : -151.794667647 Eh -4130.5429 eV +Virial ratio : -2.000472489 + ---------------- + -75.915259902 + +Core energy : -63.950631833 Eh -1740.1852 eV + + +---------------------------- +LOEWDIN REDUCED ACTIVE MOs +---------------------------- + + 0 1 2 3 4 5 + -20.64412 -1.18413 -0.80807 -0.53116 -0.33698 -0.09576 + 2.00000 2.00000 1.97534 1.87027 1.24974 0.87957 + -------- -------- -------- -------- -------- -------- + 0 O s 99.5 73.6 2.5 0.0 0.0 3.4 + 0 O pz 0.0 0.0 0.0 0.0 93.4 0.0 + 0 O px 0.0 8.7 62.9 0.7 0.0 0.3 + 0 O py 0.0 0.5 0.7 80.5 0.0 16.4 + 1 H s 0.1 4.1 29.2 0.1 0.0 1.9 + 1 H pz 0.0 0.0 0.0 0.0 5.9 0.0 + 1 H px 0.4 9.1 2.6 0.1 0.0 0.3 + 1 H py 0.0 0.1 0.0 6.1 0.0 0.6 + 2 H s 0.0 1.1 0.1 11.4 0.0 69.6 + + 6 7 8 9 10 11 + 0.67002 0.05700 0.08809 0.18577 0.18980 0.23632 + 0.02509 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 O s 6.6 0.4 1.0 2.2 0.0 2.3 + 0 O pz 0.0 0.0 0.0 0.0 91.5 0.0 + 0 O px 41.3 0.5 2.6 51.1 0.0 31.7 + 0 O py 0.1 4.0 0.5 35.2 0.0 45.0 + 0 O dx2y2 5.6 0.0 0.2 0.2 0.0 3.7 + 1 H s 33.4 91.1 1.1 1.9 0.0 4.1 + 1 H px 10.4 1.5 0.0 0.5 0.0 0.8 + 2 H s 0.2 1.9 92.8 2.2 0.0 4.7 + + +------------------------------------------------------------- + Forming the transition density ... done in 0.0 sec +------------------------------------------------------------- +Memory for address arrays ... done +Make address arrays ... done +Memory for buffers ... done +Setting up spin-function prototypes ... (MAXOPEN=4) 2 4 6 done +Trivial cases - DOMO's ... done ( 0.0 MB) +Number of open shells ... 2 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Number of open shells ... 4 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Coupling container construction done +Memory for address arrays ... done +Make address arrays ... done +Memory for buffers ... done +Setting up spin-function prototypes ... (MAXOPEN=4) 0 2 4 6 done +Trivial cases - DOMO's ... done ( 0.0 MB) +Number of open shells ... 0 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Number of open shells ... 2 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Number of open shells ... 4 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Coupling container construction done + +-------------- +CASSCF TIMINGS +-------------- + +Total time ... 4.4 sec +Sum of individual times ... 3.6 sec ( 82.4%) + +Calculation of AO operators + F(Core) operator ... 0.0 sec ( 1.0%) + G(Act) operator ... 0.1 sec ( 2.5%) +Calculation of MO transformed quantities + J(MO) operators ... 1.7 sec ( 39.3%) + AO->MO one electron integrals ... 0.0 sec ( 0.0%) +Configuration interaction steps + CI-setup phase ... 0.2 sec ( 4.2%) + CI-solution phase ... 1.5 sec ( 33.9%) + Generation of densities ... 0.0 sec ( 0.2%) +Orbital improvement steps + Orbital gradient ... 0.0 sec ( 0.1%) + O(1) converger ... 0.0 sec ( 1.0%) +CPCM steps + Total CPCM time ... 0.0 sec ( 0.1%) +Properties ... 0.0 sec ( 0.1%) + SOC integral calculation ... 0.0 sec ( 0.0%) + SSC RMEs (incl. integrals) ... 0.0 sec ( 0.0%) + SOC RMEs ... 0.0 sec ( 0.0%) + +Maximum memory used throughout the entire CASSCF-calculation: 34.3 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +------------------------------------------------------------------------------ + ORCA PROPERTY INTEGRAL CALCULATIONS +------------------------------------------------------------------------------ + +GBWName ... ho-h_cas_aDZ_scanSA.gbw +Number of atoms ... 3 +Number of basis functions ... 47 +Max core memory ... 2000 MB + +Dipole integrals ... YES +Quadrupole integrals ... NO +Linear momentum integrals ... NO +Angular momentum integrals ... YES +Higher moments length integrals ... NO +Higher moments velocity integrals ... NO +Kinetic energy integrals ... NO +GIAO right hand sides ... NO +GIAO dipole derivative integrals ... NO +SOC integrals ... NO +EPR diamagnetic integrals (GIAO) ... NO +EPR gauge integrals ... NO +Field gradient integrals ... NO ( 0 nuclei) +Spin-dipole/Fermi contact integrals ... NO ( 0 nuclei) +Contact density integrals ... NO ( 0 nuclei) +Nucleus-orbit integrals ... NO ( 0 nuclei) +Geometric perturbations ... NO ( 3 nuclei) + +Choice of electric origin ... Center of mass +Position of electric origin ... ( -0.2300, -1.8628, -0.0080) +Choice of magnetic origin ... GIAO +Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) + +Calculating integrals ... Electric Dipole (Length) done ( 0.0 sec) +Calculating integrals ... Angular Momentum (ElOri) done ( 0.0 sec) + +Property integrals calculated in 0.0 sec + +Maximum memory used throughout the entire PROPINT-calculation: 3.7 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + ORCA-CASSCF +------------------------------------------------------------------------------- + +Setting up the integral package ... done + + +========================================== +CASSCF UV, CD spectra and dipole moments +========================================== + +---------------------------------------------------------------------------------------------------- + ABSORPTION SPECTRUM VIA TRANSITION ELECTRIC DIPOLE MOMENTS +---------------------------------------------------------------------------------------------------- + Transition Energy Energy Wavelength fosc(D2) D2 DX DY DZ + (eV) (cm-1) (nm) (au**2) (au) (au) (au) +---------------------------------------------------------------------------------------------------- + 0-1A -> 1-1A 1.873372 15109.8 661.8 0.000024411 0.00053 0.00000 -0.00000 -0.02306 + +------------------------------------------------------------------------------------------ + CD SPECTRUM VIA TRANSITION ELECTRIC DIPOLE MOMENTS +------------------------------------------------------------------------------------------ + Transition Energy Energy Wavelength R MX MY MZ + (eV) (cm-1) (nm) (1e40*cgs) (au) (au) (au) +------------------------------------------------------------------------------------------ + 0-1A -> 1-1A 1.873372 15109.8 661.8 -0.00000 0.42223 0.04347 -0.00000 +Calculating Transition_Moments ... + +-------------- +CASSCF TIMINGS +-------------- + +Total time ... 0.3 sec +Sum of individual times ... 0.1 sec ( 51.9%) + +Calculation of AO operators +Calculation of MO transformed quantities +Configuration interaction steps + CI-setup phase ... 0.1 sec ( 51.9%) +Orbital improvement steps + +Maximum memory used throughout the entire CASSCF-calculation: 34.3 MB + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -75.915259901928 +------------------------- -------------------- + + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) +Two-electron gradient (SHARK) ... done ( 0.0 sec) + +WARNING: THERE ARE 3 CONSTRAINED CARTESIAN COORDINATES + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 O : -0.000294840 0.011253452 0.000000000 + 2 H : -0.000613565 -0.001355027 0.000000000 + 3 H : 0.000908405 -0.009898425 -0.000000000 + +Difference to translation invariance: + : 0.0000000000 0.0000000000 0.0000000000 + +Difference to rotation invariance: + : -0.0000000000 0.0000000000 0.0000104907 + +Norm of the Cartesian gradient ... 0.0150911794 +RMS gradient ... 0.0050303931 +MAX gradient ... 0.0112534520 + +------- +TIMINGS +------- + +Total SCF gradient time .... 0.037 sec + +Densities .... 0.001 sec ( 3.7%) +One electron gradient .... 0.005 sec ( 12.1%) +Two electron gradient .... 0.030 sec ( 79.2%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 11.5 MB +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (2022 redundants) done +Validating the new internal coordinates .... (2022 redundants) done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 3 +Number of internal coordinates .... 6 +Current Energy .... -75.915259902 Eh +Current gradient norm .... 0.015091179 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.450 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.995336090 +Lowest eigenvalues of augmented Hessian: + -0.000114758 0.011953074 0.635491152 441.540415639 995.644002549 +Length of the computed step .... 0.096919988 +The final length of the internal step .... 0.096919988 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0395674192 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0207356770 RMS(Int)= 0.0395720769 +Imposing constraints: + Iter 0: RMS(Cart)= 0.0000245983 RMS(Int)= 0.0000384186 + Iter 5: RMS(Cart)= 0.0000000353 RMS(Int)= 0.0000000551 +CONVERGED +done +Storing new coordinates .... done +The predicted energy change is .... -0.000057918 +Previously predicted energy change .... -0.000016873 +Actually observed energy change .... -0.000029029 +Ratio of predicted to observed change .... 1.720396627 +New trust radius .... 0.300000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0000290286 0.0000050000 NO + RMS gradient 0.0006990177 0.0001000000 NO + MAX gradient 0.0010895853 0.0003000000 NO + RMS step 0.0395674192 0.0020000000 NO + MAX step 0.0751246264 0.0040000000 NO + ........................................................ + Max(Bonds) 0.0398 Max(Angles) 2.75 + Max(Dihed) 0.00 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(H 1,O 0) 0.9794 -0.000186 -0.0022 0.9772 + 2. B(H 2,O 0) 1.7267 -0.007716 0.0000 1.7267 C + 3. B(H 2,H 1) 2.0855 -0.002048 -0.0398 2.0457 + 4. A(H 1,O 0,H 2) 96.94 0.003211 -2.75 94.19 + 5. A(O 0,H 1,H 2) 55.27 -0.003226 2.06 57.33 + 6. A(O 0,H 2,H 1) 27.79 0.000015 0.69 28.48 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 7.001 %) +Internal coordinates : 0.000 s ( 0.444 %) +B/P matrices and projection : 0.000 s ( 3.245 %) +Hessian update/contruction : 0.001 s (46.209 %) +Making the step : 0.000 s ( 1.230 %) +Converting the step to Cartesian: 0.000 s ( 1.059 %) +Storing new data : 0.001 s (17.999 %) +Checking convergence : 0.000 s ( 0.342 %) +Final printing : 0.001 s (22.404 %) +Total time : 0.003 s + +Time for energy+gradient : 13.060 s +Time for complete geometry iter : 14.384 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 4 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + O -0.165482 -1.096306 -0.004254 + H 0.808508 -1.015907 -0.004254 + H -0.433594 0.609417 -0.004254 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 O 8.0000 0 15.999 -0.312715 -2.071719 -0.008039 + 1 H 1.0000 0 1.008 1.527858 -1.919785 -0.008039 + 2 H 1.0000 0 1.008 -0.819374 1.151632 -0.008039 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + H 1 0 0 0.977302037587 0.00000000 0.00000000 + H 1 2 0 1.726666693391 94.21398337 0.00000000 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + H 1 0 0 1.846833201162 0.00000000 0.00000000 + H 1 2 0 3.262927175073 94.21398337 0.00000000 + + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021, v3 2022-2024 +------------------------------------------------------------------------------ + + +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 3 +Number of basis functions ... 47 +Number of shells ... 25 +Maximum angular momentum ... 2 +Integral batch strategy ... SHARK/LIBINT Hybrid +RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) +Printlevel ... 1 +Contraction scheme used ... PARTIAL GENERAL contraction +Prescreening option ... SCHWARTZ + Thresh ... 2.500e-11 + Tcut ... 2.500e-12 + Tpresel ... 2.500e-12 +Coulomb Range Separation ... NOT USED +Exchange Range Separation ... NOT USED +Multipole approximations ... NOT USED +Finite Nucleus Model ... NOT USED +CABS basis ... NOT available +Auxiliary Coulomb fitting basis ... NOT available +Auxiliary J/K fitting basis ... NOT available +Auxiliary Correlation fitting basis ... NOT available +Auxiliary 'external' fitting basis ... NOT available + +Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 25 +Save PGC pre-screening integrals ... done ( 0.0 sec) Dimension = 25 +Calculate PGC overlap integrals ... done ( 0.0 sec) Dimension = 19 +Calculating pre-screening integrals (ORCA) ... done ( 0.1 sec) Dimension = 19 +Check shell pair data ... done ( 0.0 sec) +Shell pair information +Shell pair cut-off parameter TPreSel ... 2.5e-12 +Total number of shell pairs ... 325 +Shell pairs after pre-screening ... 325 +Total number of primitive shell pairs ... 505 +Primitive shell pairs kept ... 490 + la=0 lb=0: 136 shell pairs + la=1 lb=0: 112 shell pairs + la=1 lb=1: 28 shell pairs + la=2 lb=0: 32 shell pairs + la=2 lb=1: 14 shell pairs + la=2 lb=2: 3 shell pairs + +Calculating one electron integrals ... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 7.042215592262 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 3.126e-03 +Time for diagonalization ... 0.000 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.001 sec +Total time needed ... 0.005 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit +Diffuse basis detected: some atoms will have their outermost + angular grid increased by 1. + +Total number of grid points ... 13585 +Total number of batches ... 214 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4528 + +--------------------- +SHARK GRID GENERATION +--------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit +Diffuse basis detected: some atoms will have their outermost + angular grid increased by 1. +Steep s-basis detected: some atoms will have their radial + grid points doubled. + +Total number of grid points ... 20140 +Total number of batches ... 316 +Average number of points per batch ... 63 +Average number of grid points per atom ... 6713 +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 0.3 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 11.4 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +Occupation numbers will be reassigned to an Aufbau configuration + **** ENERGY FILE WAS UPDATED (ho-h_cas_aDZ_scanSA.en.tmp) **** +Finished Guess after 0.3 sec +Maximum memory used throughout the entire GUESS-calculation: 3.6 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + ORCA-CASSCF +------------------------------------------------------------------------------- + +Setting up the integral package ... Building the CAS space ... done (35 configurations for Mult=3) +Building the CAS space ... done (45 configurations for Mult=1) + +SYSTEM-SPECIFIC SETTINGS: +Number of active electrons ... 6 +Number of active orbitals ... 5 +Total number of electrons ... 10 +Total number of orbitals ... 41 + +Determined orbital ranges: + Internal 0 - 1 ( 2 orbitals) + Active 2 - 6 ( 5 orbitals) + External 7 - 40 ( 34 orbitals) +Number of rotation parameters ... 248 + +CI-STEP: +CI strategy ... General CI +Number of multiplicity blocks ... 2 +BLOCK 0 WEIGHT= 0.5000 + Multiplicity ... 3 + #(Configurations) ... 35 + #(CSFs) ... 45 + #(Roots) ... 1 + ROOT=0 WEIGHT= 0.500000 + +BLOCK 1 WEIGHT= 0.5000 + Multiplicity ... 1 + #(Configurations) ... 45 + #(CSFs) ... 50 + #(Roots) ... 2 + ROOT=0 WEIGHT= 0.250000 + ROOT=1 WEIGHT= 0.250000 + + PrintLevel ... 1 + N(GuessMat) ... 2048 + MaxDim(CI) ... 10 + MaxIter(CI) ... 64 + Energy Tolerance CI ... 2.50e-09 + Residual Tolerance CI ... 2.50e-09 + Shift(CI) ... 1.00e-04 + +INTEGRAL-TRANSFORMATION-STEP: + Algorithm ... EXACT + +ORBITAL-IMPROVEMENT-STEP: + Algorithm ... SuperCI(PT) + Default Parametrization ... CAYLEY + Act-Act rotations ... depends on algorithm used + + Note: SuperCI(PT) will ignore FreezeIE, FreezeAct and FreezeGrad. In general Default settings are encouraged. + In conjunction with ShiftUp, ShiftDn or GradScaling the performance of SuperCI(PT) is less optimal. + + MaxRot ... 2.00e-01 + Max. no of vectors (DIIS) ... 15 + DThresh (cut-off) metric ... 1.00e-06 + Switch step at gradient ... 3.00e-02 + Switch step at iteration ... 50 + Switch step to ... SuperCI(PT) + +SCF-SETTINGS: + Incremental ... on + RIJCOSX approximation ... off + RI-JK approximation ... off + AO integral handling ... DIRECT + Integral Neglect Thresh ... 2.50e-11 + Primitive cutoff TCut ... 2.50e-12 + Energy convergence tolerance ... 2.50e-08 + Orbital gradient convergence ... 2.50e-04 + Max. number of iterations ... 75 + + +FINAL ORBITALS: + Active Orbitals ... natural + Internal Orbitals ... canonical + External Orbitals ... canonical + +------------------ +CAS-SCF ITERATIONS +------------------ + + +MACRO-ITERATION 1: + --- Inactive Energy E0 = -63.93779568 Eh +CI-ITERATION 0: + -75.902207724 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.962903686 0.000000000000 ( 0.00) + -75.893544403 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + + <<<<<<<<<<<<<<<<<>>>>>>>>>>>>>>>>> + +BLOCK 0 MULT= 3 NROOTS= 1 +ROOT 0: E= -75.9022077238 Eh + 0.96553 [ 34]: 22110 + 0.02039 [ 29]: 21120 + 0.01051 [ 3]: 02112 + +BLOCK 1 MULT= 1 NROOTS= 2 +ROOT 0: E= -75.9629036859 Eh + 0.60043 [ 44]: 22200 + 0.34067 [ 38]: 21210 + 0.04403 [ 31]: 20220 + 0.00621 [ 7]: 02202 + 0.00376 [ 2]: 01212 +ROOT 1: E= -75.8935444029 Eh 1.887 eV 15222.6 cm**-1 + 0.95231 [ 43]: 22110 + 0.03417 [ 36]: 21120 + 0.01042 [ 5]: 02112 + + <<<<<<<<<<<<<<<<<>>>>>>>>>>>>>>>>> + + E(CAS)= -75.915215884 Eh DE= 0.000000e+00 + --- Energy gap subspaces: Ext-Act = -0.614 Act-Int = 0.374 + N(occ)= 1.97549 1.87043 1.24974 0.87929 0.02505 + ||g|| = 4.987243e-02 Max(G)= 2.656686e-02 Rot=6,0 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.005918979 Max(X)(3,1) = 0.002449420 + --- SFit(Active Orbitals) + +MACRO-ITERATION 2: + --- Inactive Energy E0 = -63.93933291 Eh +CI-ITERATION 0: + -75.902309854 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.963023913 0.000000000000 ( 0.00) + -75.893659968 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.915325897 Eh DE= -1.100130e-04 + --- Energy gap subspaces: Ext-Act = -0.615 Act-Int = 0.375 + N(occ)= 1.97547 1.87055 1.24973 0.87920 0.02505 + ||g|| = 7.999184e-03 Max(G)= -3.580582e-03 Rot=27,2 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.002738034 Max(X)(27,6) = 0.001374899 + --- SFit(Active Orbitals) + +MACRO-ITERATION 3: + --- Inactive Energy E0 = -63.93899461 Eh +CI-ITERATION 0: + -75.902308242 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.963057862 0.000000000000 ( 0.00) + -75.893658178 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.915333131 Eh DE= -7.234106e-06 + --- Energy gap subspaces: Ext-Act = -0.616 Act-Int = 0.375 + N(occ)= 1.97547 1.87063 1.24973 0.87913 0.02504 + ||g|| = 2.029547e-03 Max(G)= -8.551312e-04 Rot=27,2 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.001294377 Max(X)(27,6) = 0.000716682 + --- SFit(Active Orbitals) + +MACRO-ITERATION 4: + --- Inactive Energy E0 = -63.93904371 Eh +CI-ITERATION 0: + -75.902306943 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.963071774 0.000000000000 ( 0.00) + -75.893650780 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.915334110 Eh DE= -9.791298e-07 + --- Energy gap subspaces: Ext-Act = -0.616 Act-Int = 0.375 + N(occ)= 1.97546 1.87069 1.24973 0.87908 0.02504 + ||g|| = 4.490768e-04 Max(G)= 1.646721e-04 Rot=5,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.000367539 Max(X)(3,1) = 0.000202777 + --- SFit(Active Orbitals) + +MACRO-ITERATION 5: + --- Inactive Energy E0 = -63.93893146 Eh +CI-ITERATION 0: + -75.902307512 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.963072097 0.000000000000 ( 0.00) + -75.893649539 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.915334165 Eh DE= -5.445780e-08 + --- Energy gap subspaces: Ext-Act = -0.616 Act-Int = 0.375 + N(occ)= 1.97546 1.87070 1.24973 0.87907 0.02504 + ||g|| = 1.616720e-04 Max(G)= 5.201154e-05 Rot=27,1 + ---- THE CAS-SCF GRADIENT HAS CONVERGED ---- + --- FINALIZING ORBITALS --- + ---- DOING ONE FINAL ITERATION FOR PRINTING ---- + --- Canonicalize Internal Space + --- Canonicalize External Space + +MACRO-ITERATION 6: + --- Inactive Energy E0 = -63.93893146 Eh + --- All densities will be recomputed +CI-ITERATION 0: + -75.902307512 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.963072097 0.000000000000 ( 0.00) + -75.893649539 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.915334165 Eh DE= 8.384404e-13 + --- Energy gap subspaces: Ext-Act = -0.616 Act-Int = 0.375 + N(occ)= 1.97549 1.87077 1.24973 0.87907 0.02494 + ||g|| = 1.616720e-04 Max(G)= -5.263176e-05 Rot=27,1 +-------------- +CASSCF RESULTS +-------------- + +Final CASSCF energy : -75.915334165 Eh -2065.7613 eV + + +--------------------------------------------- +CAS-SCF STATES FOR BLOCK 0 MULT= 3 NROOTS= 1 +--------------------------------------------- + +ROOT 0: E= -75.9023075116 Eh + 0.96541 [ 34]: 22110 + 0.02061 [ 29]: 21120 + 0.01049 [ 3]: 02112 + + +--------------------------------------------- +CAS-SCF STATES FOR BLOCK 1 MULT= 1 NROOTS= 2 +--------------------------------------------- + +ROOT 0: E= -75.9630720970 Eh + 0.60256 [ 44]: 22200 + 0.33825 [ 38]: 21210 + 0.04440 [ 31]: 20220 + 0.00623 [ 7]: 02202 + 0.00374 [ 2]: 01212 +ROOT 1: E= -75.8936495390 Eh 1.889 eV 15236.5 cm**-1 + 0.95210 [ 43]: 22110 + 0.03457 [ 36]: 21120 + 0.01040 [ 5]: 02112 + + +----------------------------- +SA-CASSCF TRANSITION ENERGIES +------------------------------ + +LOWEST ROOT (ROOT 0 ,MULT 1) = -75.963072097 Eh -2067.060 eV + +STATE ROOT MULT DE/a.u. DE/eV DE/cm**-1 + 1: 0 3 0.060765 1.653 13336.3 + 2: 1 1 0.069423 1.889 15236.5 + + +-------------- +DENSITY MATRIX +-------------- + + 0 1 2 3 4 + 0 1.975492 -0.000000 0.000000 0.000000 -0.000000 + 1 -0.000000 1.870768 0.000000 0.000000 -0.000000 + 2 0.000000 0.000000 1.249734 0.000000 0.000000 + 3 0.000000 0.000000 0.000000 0.879069 0.000000 + 4 -0.000000 -0.000000 0.000000 0.000000 0.024938 +Trace of the electron density: 6.000000 +Extracting Spin-Density from 2-RDM (MULT=3) ... done +Extracting Spin-Density from 2-RDM (MULT=1) ... done + +------------------- +SPIN-DENSITY MATRIX +------------------- + + 0 1 2 3 4 + 0 0.000285 0.000064 -0.000000 -0.001179 0.018974 + 1 0.000064 0.011072 -0.000000 -0.071450 -0.003323 + 2 -0.000000 -0.000000 0.499057 -0.000000 0.000000 + 3 -0.001179 -0.071450 -0.000000 0.488817 -0.002310 + 4 0.018974 -0.003323 0.000000 -0.002310 0.000768 +Trace of the spin density: 1.000000 + +----------------- +ENERGY COMPONENTS +----------------- + +One electron energy : -118.321665087 Eh -3219.6962 eV +Two electron energy : 35.364115330 Eh 962.3065 eV +Nuclear repulsion energy : 7.042215592 Eh 191.6284 eV + ---------------- + -75.915334165 + +Kinetic energy : 75.882928133 Eh 2064.8795 eV +Potential energy : -151.798262298 Eh -4130.6407 eV +Virial ratio : -2.000427053 + ---------------- + -75.915334165 + +Core energy : -63.938931457 Eh -1739.8668 eV + + +---------------------------- +LOEWDIN REDUCED ACTIVE MOs +---------------------------- + + 0 1 2 3 4 5 + -20.64417 -1.18429 -0.80944 -0.53147 -0.33716 -0.09651 + 2.00000 2.00000 1.97549 1.87077 1.24973 0.87907 + -------- -------- -------- -------- -------- -------- + 0 O s 99.5 73.6 2.5 0.0 0.0 3.3 + 0 O pz 0.0 0.0 0.0 0.0 93.4 0.0 + 0 O px 0.0 8.7 62.5 1.2 0.0 0.3 + 0 O py 0.0 0.6 1.1 79.9 0.0 16.5 + 1 H s 0.1 4.1 29.1 0.1 0.0 2.0 + 1 H pz 0.0 0.0 0.0 0.0 6.0 0.0 + 1 H px 0.4 9.0 2.6 0.1 0.0 0.4 + 1 H py 0.0 0.2 0.0 6.2 0.0 0.6 + 2 H s 0.0 1.0 0.1 11.4 0.0 69.3 + + 6 7 8 9 10 11 + 0.67333 0.05718 0.08781 0.18609 0.18984 0.23647 + 0.02494 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 O s 6.6 0.4 1.0 2.4 0.0 2.3 + 0 O pz 0.0 0.0 0.0 0.0 91.6 0.0 + 0 O px 41.1 0.6 2.8 51.3 0.0 31.8 + 0 O py 0.2 4.0 0.5 35.0 0.0 45.3 + 0 O dx2y2 5.5 0.0 0.2 0.2 0.0 3.6 + 1 H s 33.3 90.9 1.2 2.0 0.0 4.1 + 1 H px 10.4 1.5 0.0 0.5 0.0 0.8 + 2 H s 0.2 2.0 92.5 2.2 0.0 4.8 + + +------------------------------------------------------------- + Forming the transition density ... done in 0.0 sec +------------------------------------------------------------- +Memory for address arrays ... done +Make address arrays ... done +Memory for buffers ... done +Setting up spin-function prototypes ... (MAXOPEN=4) 2 4 6 done +Trivial cases - DOMO's ... done ( 0.0 MB) +Number of open shells ... 2 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Number of open shells ... 4 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Coupling container construction done +Memory for address arrays ... done +Make address arrays ... done +Memory for buffers ... done +Setting up spin-function prototypes ... (MAXOPEN=4) 0 2 4 6 done +Trivial cases - DOMO's ... done ( 0.0 MB) +Number of open shells ... 0 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Number of open shells ... 2 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Number of open shells ... 4 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Coupling container construction done + +-------------- +CASSCF TIMINGS +-------------- + +Total time ... 3.7 sec +Sum of individual times ... 3.3 sec ( 88.7%) + +Calculation of AO operators + F(Core) operator ... 0.0 sec ( 1.2%) + G(Act) operator ... 0.1 sec ( 1.4%) +Calculation of MO transformed quantities + J(MO) operators ... 1.5 sec ( 40.5%) + AO->MO one electron integrals ... 0.0 sec ( 0.0%) +Configuration interaction steps + CI-setup phase ... 0.2 sec ( 4.9%) + CI-solution phase ... 1.5 sec ( 39.7%) + Generation of densities ... 0.0 sec ( 0.3%) +Orbital improvement steps + Orbital gradient ... 0.0 sec ( 0.1%) + O(1) converger ... 0.0 sec ( 0.3%) +CPCM steps + Total CPCM time ... 0.0 sec ( 0.1%) +Properties ... 0.0 sec ( 0.2%) + SOC integral calculation ... 0.0 sec ( 0.0%) + SSC RMEs (incl. integrals) ... 0.0 sec ( 0.0%) + SOC RMEs ... 0.0 sec ( 0.0%) + +Maximum memory used throughout the entire CASSCF-calculation: 34.5 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +------------------------------------------------------------------------------ + ORCA PROPERTY INTEGRAL CALCULATIONS +------------------------------------------------------------------------------ + +GBWName ... ho-h_cas_aDZ_scanSA.gbw +Number of atoms ... 3 +Number of basis functions ... 47 +Max core memory ... 2000 MB + +Dipole integrals ... YES +Quadrupole integrals ... NO +Linear momentum integrals ... NO +Angular momentum integrals ... YES +Higher moments length integrals ... NO +Higher moments velocity integrals ... NO +Kinetic energy integrals ... NO +GIAO right hand sides ... NO +GIAO dipole derivative integrals ... NO +SOC integrals ... NO +EPR diamagnetic integrals (GIAO) ... NO +EPR gauge integrals ... NO +Field gradient integrals ... NO ( 0 nuclei) +Spin-dipole/Fermi contact integrals ... NO ( 0 nuclei) +Contact density integrals ... NO ( 0 nuclei) +Nucleus-orbit integrals ... NO ( 0 nuclei) +Geometric perturbations ... NO ( 3 nuclei) + +Choice of electric origin ... Center of mass +Position of electric origin ... ( -0.2381, -1.8829, -0.0080) +Choice of magnetic origin ... GIAO +Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) + +Calculating integrals ... Electric Dipole (Length) done ( 0.0 sec) +Calculating integrals ... Angular Momentum (ElOri) done ( 0.0 sec) + +Property integrals calculated in 0.0 sec + +Maximum memory used throughout the entire PROPINT-calculation: 3.7 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + ORCA-CASSCF +------------------------------------------------------------------------------- + +Setting up the integral package ... done + + +========================================== +CASSCF UV, CD spectra and dipole moments +========================================== + +---------------------------------------------------------------------------------------------------- + ABSORPTION SPECTRUM VIA TRANSITION ELECTRIC DIPOLE MOMENTS +---------------------------------------------------------------------------------------------------- + Transition Energy Energy Wavelength fosc(D2) D2 DX DY DZ + (eV) (cm-1) (nm) (au**2) (au) (au) (au) +---------------------------------------------------------------------------------------------------- + 0-1A -> 1-1A 1.889084 15236.5 656.3 0.000029909 0.00065 0.00000 0.00000 -0.02542 + +------------------------------------------------------------------------------------------ + CD SPECTRUM VIA TRANSITION ELECTRIC DIPOLE MOMENTS +------------------------------------------------------------------------------------------ + Transition Energy Energy Wavelength R MX MY MZ + (eV) (cm-1) (nm) (1e40*cgs) (au) (au) (au) +------------------------------------------------------------------------------------------ + 0-1A -> 1-1A 1.889084 15236.5 656.3 -0.00000 0.42091 0.05475 0.00000 +Calculating Transition_Moments ... + +-------------- +CASSCF TIMINGS +-------------- + +Total time ... 0.3 sec +Sum of individual times ... 0.1 sec ( 48.6%) + +Calculation of AO operators +Calculation of MO transformed quantities +Configuration interaction steps + CI-setup phase ... 0.1 sec ( 48.6%) +Orbital improvement steps + +Maximum memory used throughout the entire CASSCF-calculation: 34.5 MB + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -75.915334164804 +------------------------- -------------------- + + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) +Two-electron gradient (SHARK) ... done ( 0.0 sec) + +WARNING: THERE ARE 3 CONSTRAINED CARTESIAN COORDINATES + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 O : 0.001246165 0.010588412 0.000000000 + 2 H : -0.002516048 -0.000703971 -0.000000000 + 3 H : 0.001269883 -0.009884441 0.000000000 + +Difference to translation invariance: + : 0.0000000000 0.0000000000 0.0000000000 + +Difference to rotation invariance: + : -0.0000000000 0.0000000000 0.0000013225 + +Norm of the Cartesian gradient ... 0.0148259312 +RMS gradient ... 0.0049419771 +MAX gradient ... 0.0105884119 + +------- +TIMINGS +------- + +Total SCF gradient time .... 0.026 sec + +Densities .... 0.002 sec ( 6.8%) +One electron gradient .... 0.004 sec ( 16.3%) +Two electron gradient .... 0.019 sec ( 73.0%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 11.5 MB +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (2022 redundants) done +Validating the new internal coordinates .... (2022 redundants) done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 3 +Number of internal coordinates .... 6 +Current Energy .... -75.915334165 Eh +Current gradient norm .... 0.014825931 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.300 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.998828033 +Lowest eigenvalues of augmented Hessian: + -0.000029842 0.008349638 0.644722827 231.849262994 441.626707227 +Length of the computed step .... 0.048456796 +The final length of the internal step .... 0.048456796 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0197824041 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0104726972 RMS(Int)= 0.0197785319 +Imposing constraints: + Iter 0: RMS(Cart)= 0.0000294028 RMS(Int)= 0.0000457541 + Iter 5: RMS(Cart)= 0.0000000416 RMS(Int)= 0.0000000648 +CONVERGED +done +Storing new coordinates .... done +The predicted energy change is .... -0.000014956 +Previously predicted energy change .... -0.000057918 +Actually observed energy change .... -0.000074263 +Ratio of predicted to observed change .... 1.282202920 +New trust radius .... 0.300000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0000742629 0.0000050000 NO + RMS gradient 0.0010675907 0.0001000000 NO + MAX gradient 0.0023858337 0.0003000000 NO + RMS step 0.0197824041 0.0020000000 NO + MAX step 0.0367552187 0.0040000000 NO + ........................................................ + Max(Bonds) 0.0195 Max(Angles) 1.43 + Max(Dihed) 0.00 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(H 1,O 0) 0.9773 -0.001667 0.0014 0.9787 + 2. B(H 2,O 0) 1.7267 -0.007295 0.0000 1.7267 C + 3. B(H 2,H 1) 2.0456 -0.002680 -0.0195 2.0262 + 4. A(H 1,O 0,H 2) 94.21 0.002981 -1.43 92.79 + 5. A(O 0,H 1,H 2) 57.33 -0.002748 1.02 58.35 + 6. A(O 0,H 2,H 1) 28.45 -0.000232 0.41 28.86 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 9.448 %) +Internal coordinates : 0.000 s ( 0.406 %) +B/P matrices and projection : 0.000 s ( 3.556 %) +Hessian update/contruction : 0.001 s (45.344 %) +Making the step : 0.000 s ( 1.253 %) +Converting the step to Cartesian: 0.000 s ( 1.185 %) +Storing new data : 0.001 s (17.575 %) +Checking convergence : 0.000 s ( 0.305 %) +Final printing : 0.001 s (20.860 %) +Total time : 0.003 s + +Time for energy+gradient : 12.382 s +Time for complete geometry iter : 13.689 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 5 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + O -0.169127 -1.102818 -0.004254 + H 0.804753 -1.004583 -0.004254 + H -0.426195 0.604605 -0.004254 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 O 8.0000 0 15.999 -0.319604 -2.084024 -0.008039 + 1 H 1.0000 0 1.008 1.520763 -1.898386 -0.008039 + 2 H 1.0000 0 1.008 -0.805391 1.142538 -0.008039 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + H 1 0 0 0.978822218405 0.00000000 0.00000000 + H 1 2 0 1.726666698527 92.80213104 0.00000000 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + H 1 0 0 1.849705926583 0.00000000 0.00000000 + H 1 2 0 3.262927184777 92.80213104 0.00000000 + + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021, v3 2022-2024 +------------------------------------------------------------------------------ + + +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 3 +Number of basis functions ... 47 +Number of shells ... 25 +Maximum angular momentum ... 2 +Integral batch strategy ... SHARK/LIBINT Hybrid +RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) +Printlevel ... 1 +Contraction scheme used ... PARTIAL GENERAL contraction +Prescreening option ... SCHWARTZ + Thresh ... 2.500e-11 + Tcut ... 2.500e-12 + Tpresel ... 2.500e-12 +Coulomb Range Separation ... NOT USED +Exchange Range Separation ... NOT USED +Multipole approximations ... NOT USED +Finite Nucleus Model ... NOT USED +CABS basis ... NOT available +Auxiliary Coulomb fitting basis ... NOT available +Auxiliary J/K fitting basis ... NOT available +Auxiliary Correlation fitting basis ... NOT available +Auxiliary 'external' fitting basis ... NOT available + +Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 25 +Save PGC pre-screening integrals ... done ( 0.0 sec) Dimension = 25 +Calculate PGC overlap integrals ... done ( 0.0 sec) Dimension = 19 +Calculating pre-screening integrals (ORCA) ... done ( 0.1 sec) Dimension = 19 +Check shell pair data ... done ( 0.0 sec) +Shell pair information +Shell pair cut-off parameter TPreSel ... 2.5e-12 +Total number of shell pairs ... 325 +Shell pairs after pre-screening ... 325 +Total number of primitive shell pairs ... 505 +Primitive shell pairs kept ... 490 + la=0 lb=0: 136 shell pairs + la=1 lb=0: 112 shell pairs + la=1 lb=1: 28 shell pairs + la=2 lb=0: 32 shell pairs + la=2 lb=1: 14 shell pairs + la=2 lb=2: 3 shell pairs + +Calculating one electron integrals ... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 7.037989816390 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 3.131e-03 +Time for diagonalization ... 0.000 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.001 sec +Total time needed ... 0.005 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit +Diffuse basis detected: some atoms will have their outermost + angular grid increased by 1. + +Total number of grid points ... 13586 +Total number of batches ... 215 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4529 + +--------------------- +SHARK GRID GENERATION +--------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit +Diffuse basis detected: some atoms will have their outermost + angular grid increased by 1. +Steep s-basis detected: some atoms will have their radial + grid points doubled. + +Total number of grid points ... 20140 +Total number of batches ... 316 +Average number of points per batch ... 63 +Average number of grid points per atom ... 6713 +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 0.3 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 11.4 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +Occupation numbers will be reassigned to an Aufbau configuration + **** ENERGY FILE WAS UPDATED (ho-h_cas_aDZ_scanSA.en.tmp) **** +Finished Guess after 0.3 sec +Maximum memory used throughout the entire GUESS-calculation: 3.6 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + ORCA-CASSCF +------------------------------------------------------------------------------- + +Setting up the integral package ... Building the CAS space ... done (35 configurations for Mult=3) +Building the CAS space ... done (45 configurations for Mult=1) + +SYSTEM-SPECIFIC SETTINGS: +Number of active electrons ... 6 +Number of active orbitals ... 5 +Total number of electrons ... 10 +Total number of orbitals ... 41 + +Determined orbital ranges: + Internal 0 - 1 ( 2 orbitals) + Active 2 - 6 ( 5 orbitals) + External 7 - 40 ( 34 orbitals) +Number of rotation parameters ... 248 + +CI-STEP: +CI strategy ... General CI +Number of multiplicity blocks ... 2 +BLOCK 0 WEIGHT= 0.5000 + Multiplicity ... 3 + #(Configurations) ... 35 + #(CSFs) ... 45 + #(Roots) ... 1 + ROOT=0 WEIGHT= 0.500000 + +BLOCK 1 WEIGHT= 0.5000 + Multiplicity ... 1 + #(Configurations) ... 45 + #(CSFs) ... 50 + #(Roots) ... 2 + ROOT=0 WEIGHT= 0.250000 + ROOT=1 WEIGHT= 0.250000 + + PrintLevel ... 1 + N(GuessMat) ... 2048 + MaxDim(CI) ... 10 + MaxIter(CI) ... 64 + Energy Tolerance CI ... 2.50e-09 + Residual Tolerance CI ... 2.50e-09 + Shift(CI) ... 1.00e-04 + +INTEGRAL-TRANSFORMATION-STEP: + Algorithm ... EXACT + +ORBITAL-IMPROVEMENT-STEP: + Algorithm ... SuperCI(PT) + Default Parametrization ... CAYLEY + Act-Act rotations ... depends on algorithm used + + Note: SuperCI(PT) will ignore FreezeIE, FreezeAct and FreezeGrad. In general Default settings are encouraged. + In conjunction with ShiftUp, ShiftDn or GradScaling the performance of SuperCI(PT) is less optimal. + + MaxRot ... 2.00e-01 + Max. no of vectors (DIIS) ... 15 + DThresh (cut-off) metric ... 1.00e-06 + Switch step at gradient ... 3.00e-02 + Switch step at iteration ... 50 + Switch step to ... SuperCI(PT) + +SCF-SETTINGS: + Incremental ... on + RIJCOSX approximation ... off + RI-JK approximation ... off + AO integral handling ... DIRECT + Integral Neglect Thresh ... 2.50e-11 + Primitive cutoff TCut ... 2.50e-12 + Energy convergence tolerance ... 2.50e-08 + Orbital gradient convergence ... 2.50e-04 + Max. number of iterations ... 75 + + +FINAL ORBITALS: + Active Orbitals ... natural + Internal Orbitals ... canonical + External Orbitals ... canonical + +------------------ +CAS-SCF ITERATIONS +------------------ + + +MACRO-ITERATION 1: + --- Inactive Energy E0 = -63.93916477 Eh +CI-ITERATION 0: + -75.902258840 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.963153551 0.000000000000 ( 0.00) + -75.893566828 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + + <<<<<<<<<<<<<<<<<>>>>>>>>>>>>>>>>> + +BLOCK 0 MULT= 3 NROOTS= 1 +ROOT 0: E= -75.9022588405 Eh + 0.96551 [ 34]: 22110 + 0.02037 [ 29]: 21120 + 0.01056 [ 3]: 02112 + +BLOCK 1 MULT= 1 NROOTS= 2 +ROOT 0: E= -75.9631535506 Eh + 0.60213 [ 44]: 22200 + 0.33875 [ 38]: 21210 + 0.04421 [ 31]: 20220 + 0.00626 [ 7]: 02202 + 0.00376 [ 2]: 01212 +ROOT 1: E= -75.8935668279 Eh 1.894 eV 15272.5 cm**-1 + 0.95220 [ 43]: 22110 + 0.03431 [ 36]: 21120 + 0.01047 [ 5]: 02112 + + <<<<<<<<<<<<<<<<<>>>>>>>>>>>>>>>>> + + E(CAS)= -75.915309515 Eh DE= 0.000000e+00 + --- Energy gap subspaces: Ext-Act = -0.613 Act-Int = 0.375 + N(occ)= 1.97533 1.87083 1.24973 0.87897 0.02514 + ||g|| = 3.339014e-02 Max(G)= 2.317854e-02 Rot=6,0 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.003509518 Max(X)(6,1) = 0.001349746 + --- SFit(Active Orbitals) + +MACRO-ITERATION 2: + --- Inactive Energy E0 = -63.93827215 Eh +CI-ITERATION 0: + -75.902283930 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.963219619 0.000000000000 ( 0.00) + -75.893605886 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.915348341 Eh DE= -3.882629e-05 + --- Energy gap subspaces: Ext-Act = -0.614 Act-Int = 0.375 + N(occ)= 1.97535 1.87090 1.24973 0.87891 0.02511 + ||g|| = 5.035266e-03 Max(G)= 1.770132e-03 Rot=6,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.001623265 Max(X)(2,1) = 0.000753002 + --- SFit(Active Orbitals) + +MACRO-ITERATION 3: + --- Inactive Energy E0 = -63.93954440 Eh +CI-ITERATION 0: + -75.902284203 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.963229092 0.000000000000 ( 0.00) + -75.893605635 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.915350783 Eh DE= -2.442055e-06 + --- Energy gap subspaces: Ext-Act = -0.614 Act-Int = 0.375 + N(occ)= 1.97534 1.87093 1.24973 0.87888 0.02511 + ||g|| = 2.023420e-03 Max(G)= 1.084514e-03 Rot=6,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.000891990 Max(X)(27,6) = 0.000412357 + --- SFit(Active Orbitals) + +MACRO-ITERATION 4: + --- Inactive Energy E0 = -63.94030183 Eh +CI-ITERATION 0: + -75.902282911 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.963237068 0.000000000000 ( 0.00) + -75.893602827 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.915351429 Eh DE= -6.460623e-07 + --- Energy gap subspaces: Ext-Act = -0.614 Act-Int = 0.376 + N(occ)= 1.97533 1.87095 1.24973 0.87886 0.02512 + ||g|| = 6.526943e-04 Max(G)= 3.432367e-04 Rot=6,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.000547269 Max(X)(2,1) = 0.000391336 + --- SFit(Active Orbitals) + +MACRO-ITERATION 5: + --- Inactive Energy E0 = -63.94122818 Eh +CI-ITERATION 0: + -75.902282472 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.963240368 0.000000000000 ( 0.00) + -75.893600931 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.915351560 Eh DE= -1.312265e-07 + --- Energy gap subspaces: Ext-Act = -0.613 Act-Int = 0.377 + N(occ)= 1.97532 1.87097 1.24973 0.87885 0.02514 + ||g|| = 2.249856e-04 Max(G)= 1.037276e-04 Rot=6,1 + ---- THE CAS-SCF GRADIENT HAS CONVERGED ---- + --- FINALIZING ORBITALS --- + ---- DOING ONE FINAL ITERATION FOR PRINTING ---- + --- Canonicalize Internal Space + --- Canonicalize External Space + +MACRO-ITERATION 6: + --- Inactive Energy E0 = -63.94122818 Eh + --- All densities will be recomputed +CI-ITERATION 0: + -75.902282472 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.963240368 0.000000000000 ( 0.00) + -75.893600931 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.915351560 Eh DE= -5.826450e-13 + --- Energy gap subspaces: Ext-Act = -0.613 Act-Int = 0.377 + N(occ)= 1.97532 1.87098 1.24973 0.87885 0.02511 + ||g|| = 2.249856e-04 Max(G)= -1.036222e-04 Rot=6,1 +-------------- +CASSCF RESULTS +-------------- + +Final CASSCF energy : -75.915351560 Eh -2065.7617 eV + + +--------------------------------------------- +CAS-SCF STATES FOR BLOCK 0 MULT= 3 NROOTS= 1 +--------------------------------------------- + +ROOT 0: E= -75.9022824716 Eh + 0.96535 [ 34]: 22110 + 0.02055 [ 29]: 21120 + 0.01055 [ 3]: 02112 + + +--------------------------------------------- +CAS-SCF STATES FOR BLOCK 1 MULT= 1 NROOTS= 2 +--------------------------------------------- + +ROOT 0: E= -75.9632403675 Eh + 0.60346 [ 44]: 22200 + 0.33718 [ 38]: 21210 + 0.04446 [ 31]: 20220 + 0.00627 [ 7]: 02202 + 0.00375 [ 2]: 01212 +ROOT 1: E= -75.8936009313 Eh 1.895 eV 15284.1 cm**-1 + 0.95199 [ 43]: 22110 + 0.03458 [ 36]: 21120 + 0.01046 [ 5]: 02112 + + +----------------------------- +SA-CASSCF TRANSITION ENERGIES +------------------------------ + +LOWEST ROOT (ROOT 0 ,MULT 1) = -75.963240368 Eh -2067.065 eV + +STATE ROOT MULT DE/a.u. DE/eV DE/cm**-1 + 1: 0 3 0.060958 1.659 13378.7 + 2: 1 1 0.069639 1.895 15284.1 + + +-------------- +DENSITY MATRIX +-------------- + + 0 1 2 3 4 + 0 1.975324 0.000000 0.000000 0.000000 -0.000000 + 1 0.000000 1.870983 -0.000000 -0.000000 0.000000 + 2 0.000000 -0.000000 1.249732 -0.000000 -0.000000 + 3 0.000000 -0.000000 -0.000000 0.878849 -0.000000 + 4 -0.000000 0.000000 -0.000000 -0.000000 0.025112 +Trace of the electron density: 6.000000 +Extracting Spin-Density from 2-RDM (MULT=3) ... done +Extracting Spin-Density from 2-RDM (MULT=1) ... done + +------------------- +SPIN-DENSITY MATRIX +------------------- + + 0 1 2 3 4 + 0 0.000286 0.000056 -0.000000 -0.001171 -0.019091 + 1 0.000056 0.011063 0.000000 -0.071350 0.003491 + 2 -0.000000 0.000000 0.499052 0.000000 -0.000000 + 3 -0.001171 -0.071350 0.000000 0.488820 0.002415 + 4 -0.019091 0.003491 -0.000000 0.002415 0.000778 +Trace of the spin density: 1.000000 + +----------------- +ENERGY COMPONENTS +----------------- + +One electron energy : -118.313502501 Eh -3219.4741 eV +Two electron energy : 35.360161124 Eh 962.1989 eV +Nuclear repulsion energy : 7.037989816 Eh 191.5134 eV + ---------------- + -75.915351560 + +Kinetic energy : 75.880473558 Eh 2064.8127 eV +Potential energy : -151.795825118 Eh -4130.5744 eV +Virial ratio : -2.000459644 + ---------------- + -75.915351560 + +Core energy : -63.941228176 Eh -1739.9293 eV + + +---------------------------- +LOEWDIN REDUCED ACTIVE MOs +---------------------------- + + 0 1 2 3 4 5 + -20.64439 -1.18478 -0.80817 -0.53152 -0.33716 -0.09693 + 2.00000 2.00000 1.97532 1.87098 1.24973 0.87885 + -------- -------- -------- -------- -------- -------- + 0 O s 99.5 73.7 2.5 0.0 0.0 3.3 + 0 O pz 0.0 0.0 0.0 0.0 93.4 0.0 + 0 O px 0.0 8.6 62.3 1.4 0.0 0.4 + 0 O py 0.0 0.6 1.3 79.6 0.0 16.6 + 1 H s 0.1 4.1 29.1 0.1 0.0 2.0 + 1 H pz 0.0 0.0 0.0 0.0 5.9 0.0 + 1 H px 0.4 9.0 2.6 0.1 0.0 0.4 + 1 H py 0.0 0.2 0.0 6.2 0.0 0.6 + 2 H s 0.0 1.0 0.1 11.4 0.0 69.2 + + 6 7 8 9 10 11 + 0.67060 0.05730 0.08767 0.18626 0.18992 0.23659 + 0.02511 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 O s 6.6 0.4 1.1 2.5 0.0 2.2 + 0 O pz 0.0 0.0 0.0 0.0 91.5 0.0 + 0 O px 41.0 0.6 2.8 51.4 0.0 31.9 + 0 O py 0.3 4.1 0.5 35.0 0.0 45.5 + 0 O dx2y2 5.4 0.0 0.2 0.2 0.0 3.6 + 1 H s 33.3 90.8 1.2 2.0 0.0 4.2 + 1 H px 10.3 1.5 0.0 0.5 0.0 0.8 + 2 H s 0.2 2.1 92.4 2.2 0.0 4.9 + + +------------------------------------------------------------- + Forming the transition density ... done in 0.0 sec +------------------------------------------------------------- +Memory for address arrays ... done +Make address arrays ... done +Memory for buffers ... done +Setting up spin-function prototypes ... (MAXOPEN=4) 2 4 6 done +Trivial cases - DOMO's ... done ( 0.0 MB) +Number of open shells ... 2 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Number of open shells ... 4 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Coupling container construction done +Memory for address arrays ... done +Make address arrays ... done +Memory for buffers ... done +Setting up spin-function prototypes ... (MAXOPEN=4) 0 2 4 6 done +Trivial cases - DOMO's ... done ( 0.0 MB) +Number of open shells ... 0 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Number of open shells ... 2 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Number of open shells ... 4 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Coupling container construction done + +-------------- +CASSCF TIMINGS +-------------- + +Total time ... 3.6 sec +Sum of individual times ... 3.2 sec ( 89.9%) + +Calculation of AO operators + F(Core) operator ... 0.0 sec ( 0.9%) + G(Act) operator ... 0.1 sec ( 1.6%) +Calculation of MO transformed quantities + J(MO) operators ... 1.5 sec ( 41.2%) + AO->MO one electron integrals ... 0.0 sec ( 0.0%) +Configuration interaction steps + CI-setup phase ... 0.2 sec ( 4.9%) + CI-solution phase ... 1.4 sec ( 38.4%) + Generation of densities ... 0.0 sec ( 0.3%) +Orbital improvement steps + Orbital gradient ... 0.0 sec ( 0.1%) + O(1) converger ... 0.1 sec ( 1.6%) +CPCM steps + Total CPCM time ... 0.0 sec ( 0.4%) +Properties ... 0.0 sec ( 0.5%) + SOC integral calculation ... 0.0 sec ( 0.0%) + SSC RMEs (incl. integrals) ... 0.0 sec ( 0.0%) + SOC RMEs ... 0.0 sec ( 0.0%) + +Maximum memory used throughout the entire CASSCF-calculation: 34.7 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +------------------------------------------------------------------------------ + ORCA PROPERTY INTEGRAL CALCULATIONS +------------------------------------------------------------------------------ + +GBWName ... ho-h_cas_aDZ_scanSA.gbw +Number of atoms ... 3 +Number of basis functions ... 47 +Max core memory ... 2000 MB + +Dipole integrals ... YES +Quadrupole integrals ... NO +Linear momentum integrals ... NO +Angular momentum integrals ... YES +Higher moments length integrals ... NO +Higher moments velocity integrals ... NO +Kinetic energy integrals ... NO +GIAO right hand sides ... NO +GIAO dipole derivative integrals ... NO +SOC integrals ... NO +EPR diamagnetic integrals (GIAO) ... NO +EPR gauge integrals ... NO +Field gradient integrals ... NO ( 0 nuclei) +Spin-dipole/Fermi contact integrals ... NO ( 0 nuclei) +Contact density integrals ... NO ( 0 nuclei) +Nucleus-orbit integrals ... NO ( 0 nuclei) +Geometric perturbations ... NO ( 3 nuclei) + +Choice of electric origin ... Center of mass +Position of electric origin ... ( -0.2438, -1.8931, -0.0080) +Choice of magnetic origin ... GIAO +Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) + +Calculating integrals ... Electric Dipole (Length) done ( 0.0 sec) +Calculating integrals ... Angular Momentum (ElOri) done ( 0.0 sec) + +Property integrals calculated in 0.0 sec + +Maximum memory used throughout the entire PROPINT-calculation: 3.7 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + ORCA-CASSCF +------------------------------------------------------------------------------- + +Setting up the integral package ... done + + +========================================== +CASSCF UV, CD spectra and dipole moments +========================================== + +---------------------------------------------------------------------------------------------------- + ABSORPTION SPECTRUM VIA TRANSITION ELECTRIC DIPOLE MOMENTS +---------------------------------------------------------------------------------------------------- + Transition Energy Energy Wavelength fosc(D2) D2 DX DY DZ + (eV) (cm-1) (nm) (au**2) (au) (au) (au) +---------------------------------------------------------------------------------------------------- + 0-1A -> 1-1A 1.894985 15284.1 654.3 0.000032702 0.00070 -0.00000 -0.00000 -0.02654 + +------------------------------------------------------------------------------------------ + CD SPECTRUM VIA TRANSITION ELECTRIC DIPOLE MOMENTS +------------------------------------------------------------------------------------------ + Transition Energy Energy Wavelength R MX MY MZ + (eV) (cm-1) (nm) (1e40*cgs) (au) (au) (au) +------------------------------------------------------------------------------------------ + 0-1A -> 1-1A 1.894985 15284.1 654.3 0.00000 0.42021 0.06020 -0.00000 +Calculating Transition_Moments ... + +-------------- +CASSCF TIMINGS +-------------- + +Total time ... 0.3 sec +Sum of individual times ... 0.1 sec ( 51.6%) + +Calculation of AO operators +Calculation of MO transformed quantities +Configuration interaction steps + CI-setup phase ... 0.1 sec ( 51.6%) +Orbital improvement steps + +Maximum memory used throughout the entire CASSCF-calculation: 34.7 MB + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -75.915351560498 +------------------------- -------------------- + + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) +Two-electron gradient (SHARK) ... done ( 0.0 sec) + +WARNING: THERE ARE 3 CONSTRAINED CARTESIAN COORDINATES + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 O : -0.000316568 0.010033922 0.000000000 + 2 H : -0.001153367 -0.000137261 0.000000000 + 3 H : 0.001469935 -0.009896661 -0.000000000 + +Difference to translation invariance: + : 0.0000000000 0.0000000000 0.0000000000 + +Difference to rotation invariance: + : -0.0000000000 0.0000000000 0.0000263338 + +Norm of the Cartesian gradient ... 0.0142208824 +RMS gradient ... 0.0047402941 +MAX gradient ... 0.0100339217 + +------- +TIMINGS +------- + +Total SCF gradient time .... 0.026 sec + +Densities .... 0.002 sec ( 7.2%) +One electron gradient .... 0.004 sec ( 15.9%) +Two electron gradient .... 0.018 sec ( 69.9%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 11.5 MB +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (2022 redundants) done +Validating the new internal coordinates .... (2022 redundants) done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 3 +Number of internal coordinates .... 6 +Current Energy .... -75.915351560 Eh +Current gradient norm .... 0.014220882 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.300 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.999992988 +Lowest eigenvalues of augmented Hessian: + -0.000002418 0.008978742 0.508905431 87.198964939 395.337927554 +Length of the computed step .... 0.003744862 +The final length of the internal step .... 0.003744862 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0015288334 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0008562449 RMS(Int)= 0.0015285177 +Imposing constraints: + Iter 0: RMS(Cart)= 0.0000017245 RMS(Int)= 0.0000026707 +CONVERGED +done +Storing new coordinates .... done +The predicted energy change is .... -0.000001209 +Previously predicted energy change .... -0.000014956 +Actually observed energy change .... -0.000017396 +Ratio of predicted to observed change .... 1.163130830 +New trust radius .... 0.450000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0000173957 0.0000050000 NO + RMS gradient 0.0004451902 0.0001000000 NO + MAX gradient 0.0010119899 0.0003000000 NO + RMS step 0.0015288334 0.0020000000 YES + MAX step 0.0020468499 0.0040000000 YES + ........................................................ + Max(Bonds) 0.0011 Max(Angles) 0.11 + Max(Dihed) 0.00 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(H 1,O 0) 0.9788 -0.000368 0.0011 0.9799 + 2. B(H 2,O 0) 1.7267 -0.007253 -0.0000 1.7267 C + 3. B(H 2,H 1) 2.0260 -0.002729 -0.0011 2.0249 + 4. A(H 1,O 0,H 2) 92.80 0.002424 -0.11 92.69 + 5. A(O 0,H 1,H 2) 58.35 -0.002642 0.06 58.41 + 6. A(O 0,H 2,H 1) 28.85 0.000218 0.05 28.90 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 8.129 %) +Internal coordinates : 0.000 s ( 0.452 %) +B/P matrices and projection : 0.000 s ( 3.000 %) +Hessian update/contruction : 0.001 s (45.742 %) +Making the step : 0.000 s ( 1.387 %) +Converting the step to Cartesian: 0.000 s ( 0.839 %) +Storing new data : 0.001 s (16.742 %) +Checking convergence : 0.000 s ( 0.258 %) +Final printing : 0.001 s (23.355 %) +Total time : 0.003 s + +Time for energy+gradient : 12.263 s +Time for complete geometry iter : 13.588 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 6 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + O -0.169844 -1.103321 -0.004254 + H 0.804966 -1.003760 -0.004254 + H -0.425689 0.604286 -0.004254 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 O 8.0000 0 15.999 -0.320959 -2.084975 -0.008039 + 1 H 1.0000 0 1.008 1.521164 -1.896831 -0.008039 + 2 H 1.0000 0 1.008 -0.804436 1.141934 -0.008039 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + H 1 0 0 0.979881027340 0.00000000 0.00000000 + H 1 2 0 1.726666691566 92.68940407 0.00000000 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + H 1 0 0 1.851706785498 0.00000000 0.00000000 + H 1 2 0 3.262927171624 92.68940407 0.00000000 + + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021, v3 2022-2024 +------------------------------------------------------------------------------ + + +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 3 +Number of basis functions ... 47 +Number of shells ... 25 +Maximum angular momentum ... 2 +Integral batch strategy ... SHARK/LIBINT Hybrid +RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) +Printlevel ... 1 +Contraction scheme used ... PARTIAL GENERAL contraction +Prescreening option ... SCHWARTZ + Thresh ... 2.500e-11 + Tcut ... 2.500e-12 + Tpresel ... 2.500e-12 +Coulomb Range Separation ... NOT USED +Exchange Range Separation ... NOT USED +Multipole approximations ... NOT USED +Finite Nucleus Model ... NOT USED +CABS basis ... NOT available +Auxiliary Coulomb fitting basis ... NOT available +Auxiliary J/K fitting basis ... NOT available +Auxiliary Correlation fitting basis ... NOT available +Auxiliary 'external' fitting basis ... NOT available + +Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 25 +Save PGC pre-screening integrals ... done ( 0.0 sec) Dimension = 25 +Calculate PGC overlap integrals ... done ( 0.0 sec) Dimension = 19 +Calculating pre-screening integrals (ORCA) ... done ( 0.1 sec) Dimension = 19 +Check shell pair data ... done ( 0.0 sec) +Shell pair information +Shell pair cut-off parameter TPreSel ... 2.5e-12 +Total number of shell pairs ... 325 +Shell pairs after pre-screening ... 325 +Total number of primitive shell pairs ... 505 +Primitive shell pairs kept ... 490 + la=0 lb=0: 136 shell pairs + la=1 lb=0: 112 shell pairs + la=1 lb=1: 28 shell pairs + la=2 lb=0: 32 shell pairs + la=2 lb=1: 14 shell pairs + la=2 lb=2: 3 shell pairs + +Calculating one electron integrals ... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 7.033456459435 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 3.137e-03 +Time for diagonalization ... 0.000 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.001 sec +Total time needed ... 0.005 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit +Diffuse basis detected: some atoms will have their outermost + angular grid increased by 1. + +Total number of grid points ... 13586 +Total number of batches ... 215 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4529 + +--------------------- +SHARK GRID GENERATION +--------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit +Diffuse basis detected: some atoms will have their outermost + angular grid increased by 1. +Steep s-basis detected: some atoms will have their radial + grid points doubled. + +Total number of grid points ... 20141 +Total number of batches ... 316 +Average number of points per batch ... 63 +Average number of grid points per atom ... 6714 +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 0.3 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 11.4 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +Occupation numbers will be reassigned to an Aufbau configuration + **** ENERGY FILE WAS UPDATED (ho-h_cas_aDZ_scanSA.en.tmp) **** +Finished Guess after 0.3 sec +Maximum memory used throughout the entire GUESS-calculation: 3.6 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + ORCA-CASSCF +------------------------------------------------------------------------------- + +Setting up the integral package ... Building the CAS space ... done (35 configurations for Mult=3) +Building the CAS space ... done (45 configurations for Mult=1) + +SYSTEM-SPECIFIC SETTINGS: +Number of active electrons ... 6 +Number of active orbitals ... 5 +Total number of electrons ... 10 +Total number of orbitals ... 41 + +Determined orbital ranges: + Internal 0 - 1 ( 2 orbitals) + Active 2 - 6 ( 5 orbitals) + External 7 - 40 ( 34 orbitals) +Number of rotation parameters ... 248 + +CI-STEP: +CI strategy ... General CI +Number of multiplicity blocks ... 2 +BLOCK 0 WEIGHT= 0.5000 + Multiplicity ... 3 + #(Configurations) ... 35 + #(CSFs) ... 45 + #(Roots) ... 1 + ROOT=0 WEIGHT= 0.500000 + +BLOCK 1 WEIGHT= 0.5000 + Multiplicity ... 1 + #(Configurations) ... 45 + #(CSFs) ... 50 + #(Roots) ... 2 + ROOT=0 WEIGHT= 0.250000 + ROOT=1 WEIGHT= 0.250000 + + PrintLevel ... 1 + N(GuessMat) ... 2048 + MaxDim(CI) ... 10 + MaxIter(CI) ... 64 + Energy Tolerance CI ... 2.50e-09 + Residual Tolerance CI ... 2.50e-09 + Shift(CI) ... 1.00e-04 + +INTEGRAL-TRANSFORMATION-STEP: + Algorithm ... EXACT + +ORBITAL-IMPROVEMENT-STEP: + Algorithm ... SuperCI(PT) + Default Parametrization ... CAYLEY + Act-Act rotations ... depends on algorithm used + + Note: SuperCI(PT) will ignore FreezeIE, FreezeAct and FreezeGrad. In general Default settings are encouraged. + In conjunction with ShiftUp, ShiftDn or GradScaling the performance of SuperCI(PT) is less optimal. + + MaxRot ... 2.00e-01 + Max. no of vectors (DIIS) ... 15 + DThresh (cut-off) metric ... 1.00e-06 + Switch step at gradient ... 3.00e-02 + Switch step at iteration ... 50 + Switch step to ... SuperCI(PT) + +SCF-SETTINGS: + Incremental ... on + RIJCOSX approximation ... off + RI-JK approximation ... off + AO integral handling ... DIRECT + Integral Neglect Thresh ... 2.50e-11 + Primitive cutoff TCut ... 2.50e-12 + Energy convergence tolerance ... 2.50e-08 + Orbital gradient convergence ... 2.50e-04 + Max. number of iterations ... 75 + + +FINAL ORBITALS: + Active Orbitals ... natural + Internal Orbitals ... canonical + External Orbitals ... canonical + +------------------ +CAS-SCF ITERATIONS +------------------ + + +MACRO-ITERATION 1: + --- Inactive Energy E0 = -63.94374440 Eh +CI-ITERATION 0: + -75.902283596 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.963235569 0.000000000000 ( 0.00) + -75.893593636 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + + <<<<<<<<<<<<<<<<<>>>>>>>>>>>>>>>>> + +BLOCK 0 MULT= 3 NROOTS= 1 +ROOT 0: E= -75.9022835964 Eh + 0.96534 [ 34]: 22110 + 0.02051 [ 29]: 21120 + 0.01059 [ 3]: 02112 + +BLOCK 1 MULT= 1 NROOTS= 2 +ROOT 0: E= -75.9632355687 Eh + 0.60332 [ 44]: 22200 + 0.33729 [ 38]: 21210 + 0.04442 [ 31]: 20220 + 0.00630 [ 7]: 02202 + 0.00377 [ 2]: 01212 +ROOT 1: E= -75.8935936362 Eh 1.895 eV 15284.6 cm**-1 + 0.95198 [ 43]: 22110 + 0.03454 [ 36]: 21120 + 0.01051 [ 5]: 02112 + + <<<<<<<<<<<<<<<<<>>>>>>>>>>>>>>>>> + + E(CAS)= -75.915349099 Eh DE= 0.000000e+00 + --- Energy gap subspaces: Ext-Act = -0.612 Act-Int = 0.377 + N(occ)= 1.97522 1.87099 1.24973 0.87884 0.02522 + ||g|| = 1.627154e-02 Max(G)= -1.522778e-02 Rot=6,0 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.000953952 Max(X)(6,1) = -0.000630329 + --- SFit(Active Orbitals) + +MACRO-ITERATION 2: + --- Inactive Energy E0 = -63.94330688 Eh +CI-ITERATION 0: + -75.902282845 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.963248713 0.000000000000 ( 0.00) + -75.893596643 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.915352762 Eh DE= -3.662196e-06 + --- Energy gap subspaces: Ext-Act = -0.612 Act-Int = 0.377 + N(occ)= 1.97523 1.87100 1.24973 0.87883 0.02521 + ||g|| = 1.642546e-03 Max(G)= -8.868866e-04 Rot=6,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.000538844 Max(X)(2,1) = 0.000472878 + --- SFit(Active Orbitals) + +MACRO-ITERATION 3: + --- Inactive Energy E0 = -63.94389135 Eh +CI-ITERATION 0: + -75.902283308 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.963248173 0.000000000000 ( 0.01) + -75.893596966 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.915352939 Eh DE= -1.769818e-07 + --- Energy gap subspaces: Ext-Act = -0.612 Act-Int = 0.377 + N(occ)= 1.97523 1.87100 1.24973 0.87883 0.02521 + ||g|| = 9.749719e-04 Max(G)= -6.511119e-04 Rot=6,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.000358647 Max(X)(2,1) = 0.000300580 + --- SFit(Active Orbitals) + +MACRO-ITERATION 4: + --- Inactive Energy E0 = -63.94433740 Eh +CI-ITERATION 0: + -75.902283221 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.963248734 0.000000000000 ( 0.00) + -75.893596953 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.915353032 Eh DE= -9.329713e-08 + --- Energy gap subspaces: Ext-Act = -0.612 Act-Int = 0.378 + N(occ)= 1.97522 1.87100 1.24973 0.87883 0.02522 + ||g|| = 5.703950e-04 Max(G)= -3.764331e-04 Rot=6,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.000304513 Max(X)(2,1) = 0.000260861 + --- SFit(Active Orbitals) + +MACRO-ITERATION 5: + --- Inactive Energy E0 = -63.94565896 Eh +CI-ITERATION 0: + -75.902282590 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.963250758 0.000000000000 ( 0.00) + -75.893596489 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.915353107 Eh DE= -7.493027e-08 + --- Energy gap subspaces: Ext-Act = -0.611 Act-Int = 0.379 + N(occ)= 1.97521 1.87101 1.24973 0.87882 0.02523 + ||g|| = 1.485587e-04 Max(G)= -7.685173e-05 Rot=6,0 + ---- THE CAS-SCF GRADIENT HAS CONVERGED ---- + --- FINALIZING ORBITALS --- + ---- DOING ONE FINAL ITERATION FOR PRINTING ---- + --- Canonicalize Internal Space + --- Canonicalize External Space + +MACRO-ITERATION 6: + --- Inactive Energy E0 = -63.94565896 Eh + --- All densities will be recomputed +CI-ITERATION 0: + -75.902282591 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.963250758 0.000000000000 ( 0.00) + -75.893596489 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.915353107 Eh DE= -6.497203e-11 + --- Energy gap subspaces: Ext-Act = -0.611 Act-Int = 0.379 + N(occ)= 1.97521 1.87101 1.24973 0.87882 0.02523 + ||g|| = 1.485587e-04 Max(G)= 7.685181e-05 Rot=6,0 +-------------- +CASSCF RESULTS +-------------- + +Final CASSCF energy : -75.915353107 Eh -2065.7618 eV + + +--------------------------------------------- +CAS-SCF STATES FOR BLOCK 0 MULT= 3 NROOTS= 1 +--------------------------------------------- + +ROOT 0: E= -75.9022825905 Eh + 0.96529 [ 34]: 22110 + 0.02054 [ 29]: 21120 + 0.01060 [ 3]: 02112 + + +--------------------------------------------- +CAS-SCF STATES FOR BLOCK 1 MULT= 1 NROOTS= 2 +--------------------------------------------- + +ROOT 0: E= -75.9632507579 Eh + 0.60355 [ 44]: 22200 + 0.33701 [ 38]: 21210 + 0.04446 [ 31]: 20220 + 0.00630 [ 7]: 02202 + 0.00377 [ 2]: 01212 +ROOT 1: E= -75.8935964887 Eh 1.895 eV 15287.3 cm**-1 + 0.95192 [ 43]: 22110 + 0.03458 [ 36]: 21120 + 0.01051 [ 5]: 02112 + + +----------------------------- +SA-CASSCF TRANSITION ENERGIES +------------------------------ + +LOWEST ROOT (ROOT 0 ,MULT 1) = -75.963250758 Eh -2067.065 eV + +STATE ROOT MULT DE/a.u. DE/eV DE/cm**-1 + 1: 0 3 0.060968 1.659 13381.0 + 2: 1 1 0.069654 1.895 15287.3 + + +-------------- +DENSITY MATRIX +-------------- + + 0 1 2 3 4 + 0 1.975206 0.000000 0.000000 0.000000 -0.000000 + 1 0.000000 1.871009 0.000000 0.000000 -0.000000 + 2 0.000000 0.000000 1.249731 -0.000000 0.000000 + 3 0.000000 0.000000 -0.000000 0.878821 -0.000000 + 4 -0.000000 -0.000000 0.000000 -0.000000 0.025234 +Trace of the electron density: 6.000000 +Extracting Spin-Density from 2-RDM (MULT=3) ... done +Extracting Spin-Density from 2-RDM (MULT=1) ... done + +------------------- +SPIN-DENSITY MATRIX +------------------- + + 0 1 2 3 4 + 0 0.000287 -0.000054 -0.000000 -0.001167 -0.019143 + 1 -0.000054 0.011063 -0.000000 0.071334 -0.003520 + 2 -0.000000 -0.000000 0.499048 0.000000 0.000000 + 3 -0.001167 0.071334 0.000000 0.488820 0.002428 + 4 -0.019143 -0.003520 0.000000 0.002428 0.000782 +Trace of the spin density: 1.000000 + +----------------- +ENERGY COMPONENTS +----------------- + +One electron energy : -118.305380875 Eh -3219.2531 eV +Two electron energy : 35.356571309 Eh 962.1012 eV +Nuclear repulsion energy : 7.033456459 Eh 191.3901 eV + ---------------- + -75.915353107 + +Kinetic energy : 75.878858282 Eh 2064.7687 eV +Potential energy : -151.794211389 Eh -4130.5305 eV +Virial ratio : -2.000480962 + ---------------- + -75.915353107 + +Core energy : -63.945658956 Eh -1740.0498 eV + + +---------------------------- +LOEWDIN REDUCED ACTIVE MOs +---------------------------- + + 0 1 2 3 4 5 + -20.64448 -1.18541 -0.80689 -0.53150 -0.33713 -0.09695 + 2.00000 2.00000 1.97521 1.87101 1.24973 0.87882 + -------- -------- -------- -------- -------- -------- + 0 O s 99.5 73.8 2.4 0.0 0.0 3.3 + 0 O pz 0.0 0.0 0.0 0.0 93.4 0.0 + 0 O px 0.0 8.5 62.4 1.5 0.0 0.4 + 0 O py 0.0 0.6 1.3 79.6 0.0 16.6 + 1 H s 0.1 4.1 29.1 0.1 0.0 2.0 + 1 H pz 0.0 0.0 0.0 0.0 5.9 0.0 + 1 H px 0.4 9.0 2.6 0.1 0.0 0.4 + 1 H py 0.0 0.2 0.0 6.2 0.0 0.6 + 2 H s 0.0 1.0 0.1 11.4 0.0 69.2 + + 6 7 8 9 10 11 + 0.66843 0.05732 0.08766 0.18629 0.18994 0.23660 + 0.02523 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 O s 6.6 0.4 1.1 2.5 0.0 2.2 + 0 O pz 0.0 0.0 0.0 0.0 91.5 0.0 + 0 O px 41.0 0.6 2.8 51.4 0.0 32.0 + 0 O py 0.3 4.1 0.5 35.0 0.0 45.5 + 0 O dx2y2 5.4 0.0 0.2 0.2 0.0 3.6 + 1 H s 33.3 90.8 1.2 2.0 0.0 4.2 + 1 H px 10.3 1.5 0.0 0.5 0.0 0.8 + 2 H s 0.2 2.1 92.4 2.2 0.0 4.9 + + +------------------------------------------------------------- + Forming the transition density ... done in 0.0 sec +------------------------------------------------------------- +Memory for address arrays ... done +Make address arrays ... done +Memory for buffers ... done +Setting up spin-function prototypes ... (MAXOPEN=4) 2 4 6 done +Trivial cases - DOMO's ... done ( 0.0 MB) +Number of open shells ... 2 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Number of open shells ... 4 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Coupling container construction done +Memory for address arrays ... done +Make address arrays ... done +Memory for buffers ... done +Setting up spin-function prototypes ... (MAXOPEN=4) 0 2 4 6 done +Trivial cases - DOMO's ... done ( 0.0 MB) +Number of open shells ... 0 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Number of open shells ... 2 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Number of open shells ... 4 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Coupling container construction done + +-------------- +CASSCF TIMINGS +-------------- + +Total time ... 4.4 sec +Sum of individual times ... 4.1 sec ( 91.1%) + +Calculation of AO operators + F(Core) operator ... 0.0 sec ( 0.9%) + G(Act) operator ... 0.1 sec ( 1.1%) +Calculation of MO transformed quantities + J(MO) operators ... 1.5 sec ( 34.0%) + AO->MO one electron integrals ... 0.0 sec ( 0.0%) +Configuration interaction steps + CI-setup phase ... 0.2 sec ( 3.9%) + CI-solution phase ... 2.2 sec ( 50.1%) + Generation of densities ... 0.0 sec ( 0.2%) +Orbital improvement steps + Orbital gradient ... 0.0 sec ( 0.1%) + O(1) converger ... 0.0 sec ( 0.5%) +CPCM steps + Total CPCM time ... 0.0 sec ( 0.1%) +Properties ... 0.0 sec ( 0.1%) + SOC integral calculation ... 0.0 sec ( 0.0%) + SSC RMEs (incl. integrals) ... 0.0 sec ( 0.0%) + SOC RMEs ... 0.0 sec ( 0.0%) + +Maximum memory used throughout the entire CASSCF-calculation: 34.8 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +------------------------------------------------------------------------------ + ORCA PROPERTY INTEGRAL CALCULATIONS +------------------------------------------------------------------------------ + +GBWName ... ho-h_cas_aDZ_scanSA.gbw +Number of atoms ... 3 +Number of basis functions ... 47 +Max core memory ... 2000 MB + +Dipole integrals ... YES +Quadrupole integrals ... NO +Linear momentum integrals ... NO +Angular momentum integrals ... YES +Higher moments length integrals ... NO +Higher moments velocity integrals ... NO +Kinetic energy integrals ... NO +GIAO right hand sides ... NO +GIAO dipole derivative integrals ... NO +SOC integrals ... NO +EPR diamagnetic integrals (GIAO) ... NO +EPR gauge integrals ... NO +Field gradient integrals ... NO ( 0 nuclei) +Spin-dipole/Fermi contact integrals ... NO ( 0 nuclei) +Contact density integrals ... NO ( 0 nuclei) +Nucleus-orbit integrals ... NO ( 0 nuclei) +Geometric perturbations ... NO ( 3 nuclei) + +Choice of electric origin ... Center of mass +Position of electric origin ... ( -0.2449, -1.8939, -0.0080) +Choice of magnetic origin ... GIAO +Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) + +Calculating integrals ... Electric Dipole (Length) done ( 0.0 sec) +Calculating integrals ... Angular Momentum (ElOri) done ( 0.0 sec) + +Property integrals calculated in 0.0 sec + +Maximum memory used throughout the entire PROPINT-calculation: 3.7 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + ORCA-CASSCF +------------------------------------------------------------------------------- + +Setting up the integral package ... done + + +========================================== +CASSCF UV, CD spectra and dipole moments +========================================== + +---------------------------------------------------------------------------------------------------- + ABSORPTION SPECTRUM VIA TRANSITION ELECTRIC DIPOLE MOMENTS +---------------------------------------------------------------------------------------------------- + Transition Energy Energy Wavelength fosc(D2) D2 DX DY DZ + (eV) (cm-1) (nm) (au**2) (au) (au) (au) +---------------------------------------------------------------------------------------------------- + 0-1A -> 1-1A 1.895389 15287.3 654.1 0.000032762 0.00071 0.00000 -0.00000 -0.02656 + +------------------------------------------------------------------------------------------ + CD SPECTRUM VIA TRANSITION ELECTRIC DIPOLE MOMENTS +------------------------------------------------------------------------------------------ + Transition Energy Energy Wavelength R MX MY MZ + (eV) (cm-1) (nm) (1e40*cgs) (au) (au) (au) +------------------------------------------------------------------------------------------ + 0-1A -> 1-1A 1.895389 15287.3 654.1 -0.00000 0.42015 0.06053 -0.00000 +Calculating Transition_Moments ... + +-------------- +CASSCF TIMINGS +-------------- + +Total time ... 0.3 sec +Sum of individual times ... 0.1 sec ( 51.0%) + +Calculation of AO operators +Calculation of MO transformed quantities +Configuration interaction steps + CI-setup phase ... 0.1 sec ( 51.0%) +Orbital improvement steps +Properties ... 0.0 sec ( 0.0%) + SOC integral calculation ... 0.0 sec ( 0.0%) + SSC RMEs (incl. integrals) ... 0.0 sec ( 0.0%) + SOC RMEs ... 0.0 sec ( 0.0%) + +Maximum memory used throughout the entire CASSCF-calculation: 34.8 MB + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -75.915353106897 +------------------------- -------------------- + + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) +Two-electron gradient (SHARK) ... done ( 0.0 sec) + +WARNING: THERE ARE 3 CONSTRAINED CARTESIAN COORDINATES + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 O : -0.001218914 0.009918011 0.000000000 + 2 H : -0.000265272 -0.000024588 0.000000000 + 3 H : 0.001484187 -0.009893423 0.000000000 + +Difference to translation invariance: + : 0.0000000000 0.0000000000 0.0000000000 + +Difference to rotation invariance: + : -0.0000000000 0.0000000000 -0.0000014816 + +Norm of the Cartesian gradient ... 0.0141423583 +RMS gradient ... 0.0047141194 +MAX gradient ... 0.0099180112 + +------- +TIMINGS +------- + +Total SCF gradient time .... 0.027 sec + +Densities .... 0.002 sec ( 6.7%) +One electron gradient .... 0.004 sec ( 16.0%) +Two electron gradient .... 0.019 sec ( 70.8%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 11.6 MB +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (2022 redundants) done +Validating the new internal coordinates .... (2022 redundants) done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 3 +Number of internal coordinates .... 6 +Current Energy .... -75.915353107 Eh +Current gradient norm .... 0.014142358 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.450 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.999999792 +Lowest eigenvalues of augmented Hessian: + -0.000000154 0.009101047 0.393811856 86.094879830 268.592232171 +Length of the computed step .... 0.000644862 +The final length of the internal step .... 0.000644862 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0002632640 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0001377521 RMS(Int)= 0.0002632561 +Imposing constraints: + Iter 0: RMS(Cart)= 0.0000001570 RMS(Int)= 0.0000002428 +CONVERGED +done +Storing new coordinates .... done +The predicted energy change is .... -0.000000077 +Previously predicted energy change .... -0.000001209 +Actually observed energy change .... -0.000001546 +Ratio of predicted to observed change .... 1.279162325 +New trust radius .... 0.450000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0000015464 0.0000050000 YES + RMS gradient 0.0001004736 0.0001000000 NO + MAX gradient 0.0002284606 0.0003000000 YES + RMS step 0.0002632640 0.0020000000 YES + MAX step 0.0005814717 0.0040000000 YES + ........................................................ + Max(Bonds) 0.0003 Max(Angles) 0.01 + Max(Dihed) 0.00 Max(Improp) 0.00 + --------------------------------------------------------------------- + + The step convergence is overachieved with + reasonable convergence on the gradient + Convergence will therefore be signaled now + + + ***********************HURRAY******************** + *** THE OPTIMIZATION HAS CONVERGED *** + ************************************************* + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + + --- Optimized Parameters --- + (Angstroem and degrees) + + Definition OldVal dE/dq Step FinalVal + ---------------------------------------------------------------------------- + 1. B(H 1,O 0) 0.9799 0.000414 0.0003 0.9802 + 2. B(H 2,O 0) 1.7267 -0.007304 -0.0000 1.7267 C + 3. B(H 2,H 1) 2.0249 -0.002632 0.0001 2.0250 + 4. A(H 1,O 0,H 2) 92.69 0.002248 -0.00 92.69 + 5. A(O 0,H 1,H 2) 58.40 -0.002693 -0.01 58.40 + 6. A(O 0,H 2,H 1) 28.91 0.000445 0.01 28.91 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 7.897 %) +Internal coordinates : 0.000 s ( 0.470 %) +B/P matrices and projection : 0.000 s ( 4.503 %) +Hessian update/contruction : 0.001 s (47.681 %) +Making the step : 0.000 s ( 1.210 %) +Converting the step to Cartesian: 0.000 s ( 0.874 %) +Storing new data : 0.000 s (16.230 %) +Checking convergence : 0.000 s ( 0.302 %) +Final printing : 0.001 s (20.800 %) +Total time : 0.003 s + ******************************************************* + *** FINAL ENERGY EVALUATION AT THE STATIONARY POINT *** + *** (AFTER 6 CYCLES) *** + ******************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + O -0.169992 -1.103330 -0.004254 + H 0.805126 -1.003763 -0.004254 + H -0.425702 0.604297 -0.004254 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 O 8.0000 0 15.999 -0.321238 -2.084991 -0.008039 + 1 H 1.0000 0 1.008 1.521467 -1.896837 -0.008039 + 2 H 1.0000 0 1.008 -0.804461 1.141956 -0.008039 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + H 1 0 0 0.980187693179 0.00000000 0.00000000 + H 1 2 0 1.726666629808 92.68641231 0.00000000 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + H 1 0 0 1.852286299949 0.00000000 0.00000000 + H 1 2 0 3.262927054917 92.68641231 0.00000000 + +--------------------- +BASIS SET INFORMATION +--------------------- +There are 2 groups of distinct atoms + + Group 1 Type O : 18s5p2d contracted to 4s3p2d pattern {8811/311/11} + Group 2 Type H : 5s2p contracted to 3s2p pattern {311/11} + +Atom 0O basis set group => 1 +Atom 1H basis set group => 2 +Atom 2H basis set group => 2 + +------------------------- +BASIS SET IN INPUT FORMAT +------------------------- + + # Basis set for element : H + NewGTO H + S 3 + 1 13.0100000000 0.0334987264 + 2 1.9620000000 0.2348008012 + 3 0.4446000000 0.8136829579 + S 1 + 1 0.1220000000 1.0000000000 + S 1 + 1 0.0297400000 1.0000000000 + P 1 + 1 0.7270000000 1.0000000000 + P 1 + 1 0.1410000000 1.0000000000 + end; + + # Basis set for element : O + NewGTO O + S 8 + 1 11720.0000000000 0.0007096459 + 2 1759.0000000000 0.0054672723 + 3 400.8000000000 0.0278231186 + 4 113.7000000000 0.1047477397 + 5 37.0300000000 0.2829208464 + 6 13.2700000000 0.4484952387 + 7 5.0250000000 0.2708168852 + 8 1.0130000000 0.0154502916 + S 8 + 1 11720.0000000000 -0.0003144434 + 2 1759.0000000000 -0.0024821377 + 3 400.8000000000 -0.0123163554 + 4 113.7000000000 -0.0505389173 + 5 37.0300000000 -0.1393849033 + 6 13.2700000000 -0.3250774948 + 7 5.0250000000 -0.2298483076 + 8 1.0130000000 1.0953793468 + S 1 + 1 0.3023000000 1.0000000000 + S 1 + 1 0.0789600000 1.0000000000 + P 3 + 1 17.7000000000 0.0626791663 + 2 3.8540000000 0.3335365659 + 3 1.0460000000 0.7412396416 + P 1 + 1 0.2753000000 1.0000000000 + P 1 + 1 0.0685600000 1.0000000000 + D 1 + 1 1.1850000000 1.0000000000 + D 1 + 1 0.3320000000 1.0000000000 + end; + + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA STARTUP CALCULATIONS +------------------------------------------------------------------------------ +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021, v3 2022-2024 +------------------------------------------------------------------------------ + + +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 3 +Number of basis functions ... 47 +Number of shells ... 25 +Maximum angular momentum ... 2 +Integral batch strategy ... SHARK/LIBINT Hybrid +RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) +Printlevel ... 1 +Contraction scheme used ... PARTIAL GENERAL contraction +Prescreening option ... SCHWARTZ + Thresh ... 2.500e-11 + Tcut ... 2.500e-12 + Tpresel ... 2.500e-12 +Coulomb Range Separation ... NOT USED +Exchange Range Separation ... NOT USED +Multipole approximations ... NOT USED +Finite Nucleus Model ... NOT USED +CABS basis ... NOT available +Auxiliary Coulomb fitting basis ... NOT available +Auxiliary J/K fitting basis ... NOT available +Auxiliary Correlation fitting basis ... NOT available +Auxiliary 'external' fitting basis ... NOT available + +Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 25 +Save PGC pre-screening integrals ... done ( 0.0 sec) Dimension = 25 +Calculate PGC overlap integrals ... done ( 0.0 sec) Dimension = 19 +Calculating pre-screening integrals (ORCA) ... done ( 0.1 sec) Dimension = 19 +Check shell pair data ... done ( 0.0 sec) +Shell pair information +Shell pair cut-off parameter TPreSel ... 2.5e-12 +Total number of shell pairs ... 325 +Shell pairs after pre-screening ... 325 +Total number of primitive shell pairs ... 505 +Primitive shell pairs kept ... 490 + la=0 lb=0: 136 shell pairs + la=1 lb=0: 112 shell pairs + la=1 lb=1: 28 shell pairs + la=2 lb=0: 32 shell pairs + la=2 lb=1: 14 shell pairs + la=2 lb=2: 3 shell pairs + +Calculating one electron integrals ... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 7.032089763068 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 3.139e-03 +Time for diagonalization ... 0.000 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.001 sec +Total time needed ... 0.005 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit +Diffuse basis detected: some atoms will have their outermost + angular grid increased by 1. + +Total number of grid points ... 13586 +Total number of batches ... 215 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4529 + +--------------------- +SHARK GRID GENERATION +--------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit +Diffuse basis detected: some atoms will have their outermost + angular grid increased by 1. +Steep s-basis detected: some atoms will have their radial + grid points doubled. + +Total number of grid points ... 20141 +Total number of batches ... 316 +Average number of points per batch ... 63 +Average number of grid points per atom ... 6714 +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 0.3 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 11.4 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + ORCA GUESS + Start orbitals & Density for SCF / CASSCF +------------------------------------------------------------------------------- + +------------ +SCF SETTINGS +------------ +Hamiltonian: + Ab initio Hamiltonian Method .... Hartree-Fock(GTOs) + + +General Settings: + Integral files IntName .... ho-h_cas_aDZ_scanSA + Hartree-Fock type HFTyp .... CASSCF + Total Charge Charge .... 0 + Multiplicity Mult .... 1 + Number of Electrons NEL .... 10 + Basis Dimension Dim .... 41 + Nuclear Repulsion ENuc .... 7.0320897631 Eh + +--------------------- +INITIAL GUESS: MOREAD +--------------------- +Guess MOs are being read from file: ho-h_cas_aDZ_scanSA.gbw +Input Geometry matches current geometry (good) +Input basis set matches current basis set (good) +Occupation numbers will be reassigned to an Aufbau configuration +MOs were renormalized +Gram-Schmidt orthogonalization of all MOs with pivot on actives + ------------------ + INITIAL GUESS DONE ( 0.0 sec) + ------------------ + **** ENERGY FILE WAS UPDATED (ho-h_cas_aDZ_scanSA.en.tmp) **** +Finished Guess after 0.3 sec +Maximum memory used throughout the entire GUESS-calculation: 3.6 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + ORCA-CASSCF +------------------------------------------------------------------------------- + +Setting up the integral package ... Building the CAS space ... done (35 configurations for Mult=3) +Building the CAS space ... done (45 configurations for Mult=1) + +SYSTEM-SPECIFIC SETTINGS: +Number of active electrons ... 6 +Number of active orbitals ... 5 +Total number of electrons ... 10 +Total number of orbitals ... 41 + +Determined orbital ranges: + Internal 0 - 1 ( 2 orbitals) + Active 2 - 6 ( 5 orbitals) + External 7 - 40 ( 34 orbitals) +Number of rotation parameters ... 248 + +CI-STEP: +CI strategy ... General CI +Number of multiplicity blocks ... 2 +BLOCK 0 WEIGHT= 0.5000 + Multiplicity ... 3 + #(Configurations) ... 35 + #(CSFs) ... 45 + #(Roots) ... 1 + ROOT=0 WEIGHT= 0.500000 + +BLOCK 1 WEIGHT= 0.5000 + Multiplicity ... 1 + #(Configurations) ... 45 + #(CSFs) ... 50 + #(Roots) ... 2 + ROOT=0 WEIGHT= 0.250000 + ROOT=1 WEIGHT= 0.250000 + + PrintLevel ... 1 + N(GuessMat) ... 2048 + MaxDim(CI) ... 10 + MaxIter(CI) ... 64 + Energy Tolerance CI ... 2.50e-09 + Residual Tolerance CI ... 2.50e-09 + Shift(CI) ... 1.00e-04 + +INTEGRAL-TRANSFORMATION-STEP: + Algorithm ... EXACT + +ORBITAL-IMPROVEMENT-STEP: + Algorithm ... SuperCI(PT) + Default Parametrization ... CAYLEY + Act-Act rotations ... depends on algorithm used + + Note: SuperCI(PT) will ignore FreezeIE, FreezeAct and FreezeGrad. In general Default settings are encouraged. + In conjunction with ShiftUp, ShiftDn or GradScaling the performance of SuperCI(PT) is less optimal. + + MaxRot ... 2.00e-01 + Max. no of vectors (DIIS) ... 15 + DThresh (cut-off) metric ... 1.00e-06 + Switch step at gradient ... 3.00e-02 + Switch step at iteration ... 50 + Switch step to ... SuperCI(PT) + +SCF-SETTINGS: + Incremental ... on + RIJCOSX approximation ... off + RI-JK approximation ... off + AO integral handling ... DIRECT + Integral Neglect Thresh ... 2.50e-11 + Primitive cutoff TCut ... 2.50e-12 + Energy convergence tolerance ... 2.50e-08 + Orbital gradient convergence ... 2.50e-04 + Max. number of iterations ... 75 + + +FINAL ORBITALS: + Active Orbitals ... natural + Internal Orbitals ... canonical + External Orbitals ... canonical + +------------------ +CAS-SCF ITERATIONS +------------------ + + +MACRO-ITERATION 1: + --- Inactive Energy E0 = -63.94646786 Eh +CI-ITERATION 0: + -75.902283925 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.963247831 0.000000000000 ( 0.00) + -75.893595907 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + + <<<<<<<<<<<<<<<<<>>>>>>>>>>>>>>>>> + +BLOCK 0 MULT= 3 NROOTS= 1 +ROOT 0: E= -75.9022839252 Eh + 0.96529 [ 34]: 22110 + 0.02053 [ 29]: 21120 + 0.01062 [ 3]: 02112 + +BLOCK 1 MULT= 1 NROOTS= 2 +ROOT 0: E= -75.9632478310 Eh + 0.60352 [ 44]: 22200 + 0.33704 [ 38]: 21210 + 0.04445 [ 31]: 20220 + 0.00631 [ 7]: 02202 + 0.00377 [ 2]: 01212 +ROOT 1: E= -75.8935959067 Eh 1.895 eV 15286.8 cm**-1 + 0.95191 [ 43]: 22110 + 0.03457 [ 36]: 21120 + 0.01053 [ 5]: 02112 + + <<<<<<<<<<<<<<<<<>>>>>>>>>>>>>>>>> + + E(CAS)= -75.915352897 Eh DE= 0.000000e+00 + --- Energy gap subspaces: Ext-Act = -0.611 Act-Int = 0.379 + N(occ)= 1.97518 1.87101 1.24973 0.87882 0.02526 + ||g|| = 4.671062e-03 Max(G)= 4.433459e-03 Rot=6,0 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.000249517 Max(X)(6,1) = 0.000159879 + --- SFit(Active Orbitals) + +MACRO-ITERATION 2: + --- Inactive Energy E0 = -63.94634307 Eh +CI-ITERATION 0: + -75.902283215 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.963250199 0.000000000000 ( 0.00) + -75.893596011 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.915353160 Eh DE= -2.627626e-07 + --- Energy gap subspaces: Ext-Act = -0.611 Act-Int = 0.379 + N(occ)= 1.97518 1.87101 1.24973 0.87882 0.02526 + ||g|| = 3.976881e-04 Max(G)= 2.020723e-04 Rot=6,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.000132394 Max(X)(2,1) = -0.000119301 + --- SFit(Active Orbitals) + +MACRO-ITERATION 3: + --- Inactive Energy E0 = -63.94649339 Eh +CI-ITERATION 0: + -75.902283362 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.963249818 0.000000000000 ( 0.00) + -75.893596134 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.915353169 Eh DE= -9.420532e-09 + --- Energy gap subspaces: Ext-Act = -0.611 Act-Int = 0.379 + N(occ)= 1.97518 1.87101 1.24973 0.87882 0.02526 + ||g|| = 2.238213e-04 Max(G)= 1.492205e-04 Rot=6,1 + ---- THE CAS-SCF ENERGY HAS CONVERGED ---- + ---- THE CAS-SCF GRADIENT HAS CONVERGED ---- + --- FINALIZING ORBITALS --- + ---- DOING ONE FINAL ITERATION FOR PRINTING ---- + --- Canonicalize Internal Space + --- Canonicalize External Space + +MACRO-ITERATION 4: + --- Inactive Energy E0 = -63.94649339 Eh + --- All densities will be recomputed +CI-ITERATION 0: + -75.902283362 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.963249818 0.000000000000 ( 0.00) + -75.893596134 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.915353169 Eh DE= -5.684342e-14 + --- Energy gap subspaces: Ext-Act = -0.611 Act-Int = 0.379 + N(occ)= 1.97518 1.87101 1.24973 0.87882 0.02526 + ||g|| = 2.238213e-04 Max(G)= -1.492203e-04 Rot=6,1 +-------------- +CASSCF RESULTS +-------------- + +Final CASSCF energy : -75.915353169 Eh -2065.7618 eV + +---------------- +ORBITAL ENERGIES +---------------- + + NO OCC E(Eh) E(eV) + 0 2.0000 -20.644502 -561.7655 + 1 2.0000 -1.185403 -32.2565 + 2 1.9752 -0.806704 -21.9515 + 3 1.8710 -0.531487 -14.4625 + 4 1.2497 -0.337116 -9.1734 + 5 0.8788 -0.096948 -2.6381 + 6 0.0253 0.667975 18.1765 + 7 0.0000 0.057320 1.5598 + 8 0.0000 0.087660 2.3853 + 9 0.0000 0.186293 5.0693 + 10 0.0000 0.189951 5.1688 + 11 0.0000 0.236603 6.4383 + 12 0.0000 0.294654 8.0180 + 13 0.0000 0.331646 9.0245 + 14 0.0000 0.362679 9.8690 + 15 0.0000 0.388803 10.5799 + 16 0.0000 0.473956 12.8970 + 17 0.0000 0.488707 13.2984 + 18 0.0000 0.504983 13.7413 + 19 0.0000 0.774795 21.0832 + 20 0.0000 0.926114 25.2008 + 21 0.0000 1.043285 28.3892 + 22 0.0000 1.091919 29.7126 + 23 0.0000 1.100005 29.9326 + 24 0.0000 1.131659 30.7940 + 25 0.0000 1.240410 33.7533 + 26 0.0000 1.384443 37.6726 + 27 0.0000 1.497010 40.7357 + 28 0.0000 1.631229 44.3880 + 29 0.0000 1.849358 50.3236 + 30 0.0000 1.859145 50.5899 + 31 0.0000 2.017751 54.9058 + 32 0.0000 2.058922 56.0261 + 33 0.0000 2.376964 64.6805 + 34 0.0000 2.476236 67.3818 + 35 0.0000 2.781827 75.6974 + 36 0.0000 3.571874 97.1956 + 37 0.0000 3.630114 98.7804 + 38 0.0000 3.646600 99.2290 + 39 0.0000 3.695574 100.5617 + 40 0.0000 4.077959 110.9669 + + +--------------------------------------------- +CAS-SCF STATES FOR BLOCK 0 MULT= 3 NROOTS= 1 +--------------------------------------------- + +ROOT 0: E= -75.9022833622 Eh + 0.96528 [ 34]: 22110 + 0.02054 [ 29]: 21120 + 0.01061 [ 3]: 02112 + + +--------------------------------------------- +CAS-SCF STATES FOR BLOCK 1 MULT= 1 NROOTS= 2 +--------------------------------------------- + +ROOT 0: E= -75.9632498182 Eh + 0.60355 [ 44]: 22200 + 0.33699 [ 38]: 21210 + 0.04446 [ 31]: 20220 + 0.00631 [ 7]: 02202 + 0.00377 [ 2]: 01212 +ROOT 1: E= -75.8935961341 Eh 1.895 eV 15287.2 cm**-1 + 0.95191 [ 43]: 22110 + 0.03458 [ 36]: 21120 + 0.01052 [ 5]: 02112 + + +----------------------------- +SA-CASSCF TRANSITION ENERGIES +------------------------------ + +LOWEST ROOT (ROOT 0 ,MULT 1) = -75.963249818 Eh -2067.065 eV + +STATE ROOT MULT DE/a.u. DE/eV DE/cm**-1 + 1: 0 3 0.060966 1.659 13380.6 + 2: 1 1 0.069654 1.895 15287.2 + + +-------------- +DENSITY MATRIX +-------------- + + 0 1 2 3 4 + 0 1.975179 -0.000000 -0.000000 -0.000000 0.000000 + 1 -0.000000 1.871011 -0.000000 -0.000000 -0.000000 + 2 -0.000000 -0.000000 1.249731 0.000000 -0.000000 + 3 -0.000000 -0.000000 0.000000 0.878819 -0.000000 + 4 0.000000 -0.000000 -0.000000 -0.000000 0.025261 +Trace of the electron density: 6.000000 +Extracting Spin-Density from 2-RDM (MULT=3) ... done +Extracting Spin-Density from 2-RDM (MULT=1) ... done + +------------------- +SPIN-DENSITY MATRIX +------------------- + + 0 1 2 3 4 + 0 0.000288 0.000054 0.000000 0.001167 -0.019157 + 1 0.000054 0.011063 0.000000 0.071332 0.003523 + 2 0.000000 0.000000 0.499046 -0.000000 -0.000000 + 3 0.001167 0.071332 -0.000000 0.488820 -0.002430 + 4 -0.019157 0.003523 -0.000000 -0.002430 0.000783 +Trace of the spin density: 1.000000 + +----------------- +ENERGY COMPONENTS +----------------- + +One electron energy : -118.302991640 Eh -3219.1881 eV +Two electron energy : 35.355548708 Eh 962.0734 eV +Nuclear repulsion energy : 7.032089763 Eh 191.3529 eV + ---------------- + -75.915353169 + +Kinetic energy : 75.878260188 Eh 2064.7524 eV +Potential energy : -151.793613357 Eh -4130.5142 eV +Virial ratio : -2.000488849 + ---------------- + -75.915353169 + +Core energy : -63.946493388 Eh -1740.0725 eV + + +---------------------------- +LOEWDIN ORBITAL-COMPOSITIONS +---------------------------- + + 0 1 2 3 4 5 + -20.64450 -1.18540 -0.80670 -0.53149 -0.33712 -0.09695 + 2.00000 2.00000 1.97518 1.87101 1.24973 0.87882 + -------- -------- -------- -------- -------- -------- + 0 O s 99.5 73.8 2.4 0.0 0.0 3.3 + 0 O pz 0.0 0.0 0.0 0.0 93.4 0.0 + 0 O px 0.0 8.5 62.4 1.5 0.0 0.4 + 0 O py 0.0 0.6 1.3 79.6 0.0 16.6 + 0 O dz2 0.0 0.0 0.3 0.0 0.0 0.8 + 0 O dx2y2 0.0 0.0 1.0 0.1 0.0 1.9 + 0 O dxy 0.0 0.0 0.0 0.0 0.0 0.2 + 1 H s 0.1 4.1 29.1 0.1 0.0 2.0 + 1 H pz 0.0 0.0 0.0 0.0 5.9 0.0 + 1 H px 0.4 9.0 2.6 0.1 0.0 0.4 + 1 H py 0.0 0.2 0.0 6.2 0.0 0.6 + 2 H s 0.0 1.0 0.1 11.4 0.0 69.2 + 2 H pz 0.0 0.0 0.0 0.0 0.7 0.0 + 2 H px 0.0 0.0 0.6 0.0 0.0 0.0 + 2 H py 0.0 2.7 0.1 0.9 0.0 4.7 + + 6 7 8 9 10 11 + 0.66798 0.05732 0.08766 0.18629 0.18995 0.23660 + 0.02526 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 O s 6.6 0.4 1.0 2.5 0.0 2.2 + 0 O pz 0.0 0.0 0.0 0.0 91.5 0.0 + 0 O px 41.0 0.6 2.8 51.4 0.0 32.0 + 0 O py 0.3 4.1 0.5 35.0 0.0 45.5 + 0 O dz2 1.8 0.1 0.0 1.4 0.0 0.0 + 0 O dxz 0.0 0.0 0.0 0.0 0.2 0.0 + 0 O dx2y2 5.4 0.0 0.2 0.2 0.0 3.6 + 0 O dxy 0.4 0.0 0.0 0.1 0.0 0.1 + 1 H s 33.3 90.8 1.2 2.0 0.0 4.2 + 1 H pz 0.0 0.0 0.0 0.0 3.3 0.0 + 1 H px 10.2 1.5 0.0 0.5 0.0 0.8 + 1 H py 0.2 0.1 0.0 0.9 0.0 3.8 + 2 H s 0.2 2.1 92.4 2.2 0.0 4.9 + 2 H pz 0.0 0.0 0.0 0.0 4.9 0.0 + 2 H px 0.3 0.0 0.3 3.0 0.0 1.7 + 2 H py 0.3 0.3 1.4 0.8 0.0 1.4 + + 12 13 14 15 16 17 + 0.29465 0.33165 0.36268 0.38880 0.47396 0.48871 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 O s 79.1 0.2 0.0 0.0 6.0 5.6 + 0 O pz 0.0 0.0 4.6 6.8 0.0 0.0 + 0 O px 2.1 2.7 0.0 0.0 3.2 1.0 + 0 O py 2.8 3.1 0.0 0.0 0.9 3.5 + 0 O dz2 4.6 0.1 0.0 0.0 1.0 1.2 + 0 O dxz 0.0 0.0 0.0 8.6 0.0 0.0 + 0 O dyz 0.0 0.0 4.0 0.3 0.0 0.0 + 0 O dx2y2 0.0 0.2 0.0 0.0 0.3 2.3 + 0 O dxy 0.1 5.0 0.0 0.0 0.1 0.4 + 1 H s 1.0 0.1 0.0 0.0 5.0 1.1 + 1 H pz 0.0 0.0 0.5 84.3 0.0 0.0 + 1 H px 0.0 1.1 0.0 0.0 79.4 0.3 + 1 H py 0.1 29.6 0.0 0.0 3.1 0.9 + 2 H s 3.0 0.2 0.0 0.0 0.6 8.2 + 2 H pz 0.0 0.0 90.8 0.0 0.0 0.0 + 2 H px 0.7 56.0 0.0 0.0 0.2 0.8 + 2 H py 6.4 1.8 0.0 0.0 0.3 74.8 + + 18 19 20 21 22 23 + 0.50498 0.77480 0.92611 1.04329 1.09192 1.10000 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 O s 0.2 3.3 2.3 0.0 0.8 0.0 + 0 O pz 0.0 0.0 0.0 0.4 0.0 5.3 + 0 O px 3.6 3.2 0.4 0.0 0.4 0.0 + 0 O py 4.1 0.4 0.9 0.0 8.4 0.0 + 0 O dz2 0.2 8.7 0.7 0.0 49.3 0.0 + 0 O dxz 0.0 0.0 0.0 2.7 0.0 78.7 + 0 O dyz 0.0 0.0 0.0 92.5 0.0 2.3 + 0 O dx2y2 0.1 7.6 0.0 0.0 14.2 0.0 + 0 O dxy 2.5 0.0 1.5 0.0 15.7 0.0 + 1 H s 0.4 69.8 3.8 0.0 1.4 0.0 + 1 H pz 0.0 0.0 0.0 0.1 0.0 13.7 + 1 H px 2.7 1.1 0.2 0.0 0.7 0.0 + 1 H py 50.3 0.1 0.2 0.0 3.8 0.0 + 2 H s 0.4 4.9 87.0 0.0 2.8 0.0 + 2 H pz 0.0 0.0 0.0 4.4 0.0 0.1 + 2 H px 35.6 0.3 0.3 0.0 1.3 0.0 + 2 H py 0.0 0.6 2.8 0.0 1.2 0.0 + + 24 25 26 27 28 29 + 1.13166 1.24041 1.38444 1.49701 1.63123 1.84936 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 O s 0.8 4.0 0.0 1.7 24.6 0.0 + 0 O pz 0.0 0.0 93.3 0.0 0.0 0.8 + 0 O px 0.2 32.1 0.0 0.1 24.6 0.0 + 0 O py 2.7 0.2 0.0 68.7 0.9 0.0 + 0 O dz2 18.1 3.0 0.0 2.0 5.5 0.0 + 0 O dxz 0.0 0.0 2.3 0.0 0.0 0.7 + 0 O dyz 0.0 0.0 0.1 0.0 0.0 0.7 + 0 O dx2y2 0.0 41.8 0.0 0.5 9.1 0.0 + 0 O dxy 60.5 2.9 0.0 0.1 0.0 0.0 + 1 H s 1.5 11.9 0.0 0.5 12.4 0.0 + 1 H pz 0.0 0.0 3.1 0.0 0.0 4.6 + 1 H px 0.8 2.2 0.0 0.2 3.8 0.0 + 1 H py 9.5 0.1 0.0 1.0 0.1 0.0 + 2 H s 2.1 0.9 0.0 1.9 0.4 0.0 + 2 H pz 0.0 0.0 1.2 0.0 0.0 93.2 + 2 H px 1.9 0.1 0.0 2.0 3.4 0.0 + 2 H py 2.0 0.6 0.0 21.3 15.2 0.0 + + 30 31 32 33 34 35 + 1.85915 2.01775 2.05892 2.37696 2.47624 2.78183 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 O s 1.4 0.0 1.8 9.4 17.3 40.0 + 0 O pz 0.0 3.6 0.0 0.0 0.0 0.0 + 0 O px 0.7 0.0 3.3 6.7 1.5 9.9 + 0 O py 1.2 0.0 0.8 6.4 10.3 0.1 + 0 O dz2 0.1 0.0 0.0 0.6 1.9 10.3 + 0 O dxz 0.0 9.2 0.0 0.0 0.0 0.0 + 0 O dyz 0.0 0.3 0.0 0.0 0.0 0.0 + 0 O dx2y2 0.1 0.0 1.1 5.1 5.3 19.3 + 0 O dxy 0.9 0.0 10.8 1.0 0.3 0.5 + 1 H s 0.4 0.0 1.6 0.8 0.7 13.5 + 1 H pz 0.0 82.3 0.0 0.0 0.0 0.0 + 1 H px 0.3 0.0 0.2 47.0 20.4 5.7 + 1 H py 21.9 0.0 49.2 5.3 10.5 0.1 + 2 H s 0.0 0.0 0.4 1.1 1.5 0.0 + 2 H pz 0.0 4.6 0.0 0.0 0.0 0.0 + 2 H px 72.8 0.0 15.2 1.0 2.1 0.3 + 2 H py 0.3 0.0 15.7 15.6 28.1 0.4 + + 36 37 38 39 40 + 3.57187 3.63011 3.64660 3.69557 4.07796 + 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- + 0 O s 0.0 0.0 0.2 0.5 9.0 + 0 O pz 0.0 0.2 0.0 0.0 0.0 + 0 O px 0.0 0.0 0.0 0.3 3.4 + 0 O py 0.0 0.0 0.4 0.5 0.2 + 0 O dz2 0.0 0.0 28.1 48.5 11.7 + 0 O dxz 1.9 95.7 0.0 0.0 0.0 + 0 O dyz 97.9 1.9 0.0 0.0 0.0 + 0 O dx2y2 0.0 0.0 16.8 5.9 57.8 + 0 O dxy 0.0 0.0 53.1 41.4 2.3 + 1 H s 0.0 0.0 0.1 0.4 6.9 + 1 H pz 0.0 2.2 0.0 0.0 0.0 + 1 H px 0.0 0.0 0.1 0.1 8.3 + 1 H py 0.0 0.0 0.9 1.4 0.0 + 2 H s 0.0 0.0 0.1 0.8 0.1 + 2 H pz 0.1 0.0 0.0 0.0 0.0 + 2 H px 0.0 0.0 0.1 0.0 0.1 + 2 H py 0.0 0.0 0.0 0.2 0.1 + +---------------------------- +LOEWDIN REDUCED ACTIVE MOs +---------------------------- + + 0 1 2 3 4 5 + -20.64450 -1.18540 -0.80670 -0.53149 -0.33712 -0.09695 + 2.00000 2.00000 1.97518 1.87101 1.24973 0.87882 + -------- -------- -------- -------- -------- -------- + 0 O s 99.5 73.8 2.4 0.0 0.0 3.3 + 0 O pz 0.0 0.0 0.0 0.0 93.4 0.0 + 0 O px 0.0 8.5 62.4 1.5 0.0 0.4 + 0 O py 0.0 0.6 1.3 79.6 0.0 16.6 + 1 H s 0.1 4.1 29.1 0.1 0.0 2.0 + 1 H pz 0.0 0.0 0.0 0.0 5.9 0.0 + 1 H px 0.4 9.0 2.6 0.1 0.0 0.4 + 1 H py 0.0 0.2 0.0 6.2 0.0 0.6 + 2 H s 0.0 1.0 0.1 11.4 0.0 69.2 + + 6 7 8 9 10 11 + 0.66798 0.05732 0.08766 0.18629 0.18995 0.23660 + 0.02526 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 O s 6.6 0.4 1.0 2.5 0.0 2.2 + 0 O pz 0.0 0.0 0.0 0.0 91.5 0.0 + 0 O px 41.0 0.6 2.8 51.4 0.0 32.0 + 0 O py 0.3 4.1 0.5 35.0 0.0 45.5 + 0 O dx2y2 5.4 0.0 0.2 0.2 0.0 3.6 + 1 H s 33.3 90.8 1.2 2.0 0.0 4.2 + 1 H px 10.2 1.5 0.0 0.5 0.0 0.8 + 2 H s 0.2 2.1 92.4 2.2 0.0 4.9 + +------------------------------------------------------------------------------ + ORCA POPULATION ANALYSIS +------------------------------------------------------------------------------ +Input electron density ... ho-h_cas_aDZ_scanSA.scfp +Input spin density ... ho-h_cas_aDZ_scanSA.scfr +BaseName (.gbw .S,...) ... ho-h_cas_aDZ_scanSA + + ******************************** + * MULLIKEN POPULATION ANALYSIS * + ******************************** + +------------------------------------------ +MULLIKEN ATOMIC CHARGES AND SPIN DENSITIES +------------------------------------------ + 0 O : -0.185127 0.519291 + 1 H : 0.205535 -0.019455 + 2 H : -0.020408 0.500164 +Sum of atomic charges : -0.0000000 +Sum of atomic spin densities: 1.0000000 + +--------------------------------------------------- +MULLIKEN REDUCED ORBITAL CHARGES AND SPIN DENSITIES +--------------------------------------------------- +CHARGE + 0 O s : 3.891166 s : 3.891166 + pz : 1.236077 p : 4.289220 + px : 1.327822 + py : 1.725322 + dz2 : 0.000916 d : 0.004741 + dxz : 0.001215 + dyz : 0.000089 + dx2y2 : 0.001059 + dxy : 0.001462 + 1 H s : 0.725246 s : 0.725246 + pz : 0.011485 p : 0.069219 + px : 0.035652 + py : 0.022082 + 2 H s : 1.014164 s : 1.014164 + pz : 0.000866 p : 0.006244 + px : 0.002930 + py : 0.002448 + +SPIN + 0 O s : -0.004329 s : -0.004329 + pz : 0.493594 p : 0.522209 + px : 0.017526 + py : 0.011089 + dz2 : 0.000404 d : 0.001411 + dxz : 0.000485 + dyz : 0.000036 + dx2y2 : 0.000323 + dxy : 0.000164 + 1 H s : -0.023792 s : -0.023792 + pz : 0.004586 p : 0.004337 + px : -0.000251 + py : 0.000002 + 2 H s : 0.496631 s : 0.496631 + pz : 0.000346 p : 0.003533 + px : -0.000131 + py : 0.003318 + + + ******************************* + * LOEWDIN POPULATION ANALYSIS * + ******************************* + +----------------------------------------- +LOEWDIN ATOMIC CHARGES AND SPIN DENSITIES +----------------------------------------- + 0 O : 0.114111 0.561241 + 1 H : -0.133635 0.036225 + 2 H : 0.019525 0.402534 + +-------------------------------------------------- +LOEWDIN REDUCED ORBITAL CHARGES AND SPIN DENSITIES +-------------------------------------------------- +CHARGE + 0 O s : 3.545198 s : 3.545198 + pz : 1.167321 p : 4.282154 + px : 1.443051 + py : 1.671783 + dz2 : 0.014789 d : 0.058537 + dxz : 0.000273 + dyz : 0.000018 + dx2y2 : 0.040347 + dxy : 0.003110 + 1 H s : 0.686572 s : 0.686572 + pz : 0.073929 p : 0.447063 + px : 0.246715 + py : 0.126419 + 2 H s : 0.843474 s : 0.843474 + pz : 0.008189 p : 0.137002 + px : 0.013557 + py : 0.115255 + +SPIN + 0 O s : 0.017685 s : 0.017685 + pz : 0.466138 p : 0.529995 + px : 0.011791 + py : 0.052066 + dz2 : 0.003689 d : 0.013561 + dxz : 0.000109 + dyz : 0.000007 + dx2y2 : 0.008885 + dxy : 0.000870 + 1 H s : -0.001177 s : -0.001177 + pz : 0.029522 p : 0.037402 + px : 0.004082 + py : 0.003798 + 2 H s : 0.379157 s : 0.379157 + pz : 0.003270 p : 0.023377 + px : -0.000011 + py : 0.020117 + + + ***************************** + * MAYER POPULATION ANALYSIS * + ***************************** + + NA - Mulliken gross atomic population + ZA - Total nuclear charge + QA - Mulliken gross atomic charge + VA - Mayer's total valence + BVA - Mayer's bonded valence + FA - Mayer's free valence + + ATOM NA ZA QA VA BVA FA + 0 O 8.1851 8.0000 -0.1851 2.2246 0.9512 1.2734 + 1 H 0.7945 1.0000 0.2055 0.9429 0.8878 0.0552 + 2 H 1.0204 1.0000 -0.0204 0.9894 0.0588 0.9305 + + Mayer bond orders larger than 0.100000 +B( 0-O , 1-H ) : 0.8901 + +------------------ +MOLECULAR ORBITALS +------------------ + 0 1 2 3 4 5 + -20.64450 -1.18540 -0.80670 -0.53149 -0.33712 -0.09695 + 2.00000 2.00000 1.97518 1.87101 1.24973 0.87882 + -------- -------- -------- -------- -------- -------- + 0O 1s -1.001293 0.001023 0.001999 0.001857 -0.000000 0.002910 + 0O 2s -0.001406 -0.485280 0.095736 0.004042 -0.000000 0.070610 + 0O 3s 0.006819 -0.543039 -0.042521 0.007952 -0.000000 0.123016 + 0O 4s 0.003103 -0.065824 -0.028376 0.005043 -0.000000 0.053048 + 0O 1pz 0.000000 -0.000000 -0.000000 0.000000 0.668320 0.000000 + 0O 1px -0.000025 0.174814 0.502732 0.079759 -0.000000 -0.040127 + 0O 1py -0.000173 0.045864 0.074095 -0.586857 0.000000 0.307524 + 0O 2pz -0.000000 -0.000000 -0.000000 0.000000 0.448080 0.000000 + 0O 2px 0.002524 0.128126 0.224735 0.054019 -0.000000 -0.042750 + 0O 2py 0.000377 0.027980 0.041253 -0.414839 0.000000 0.233296 + 0O 3pz 0.000000 -0.000000 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-0.000000 -0.000000 -0.068309 0.098865 0.009117 + 0O 2pz -0.019236 0.114515 -0.000000 -0.000000 0.000000 + 0O 2px -0.000000 -0.000000 -0.182078 0.419527 -1.551514 + 0O 2py 0.000000 0.000000 0.223313 -0.286986 -0.263265 + 0O 3pz -0.073540 0.231774 -0.000000 -0.000000 0.000000 + 0O 3px -0.000000 -0.000000 -0.048211 0.038060 -0.205998 + 0O 3py 0.000000 0.000000 0.397329 -0.201243 -0.155068 + 0O 1dz2 0.000000 0.000000 0.649157 -0.869030 0.529724 + 0O 1dxz -0.164926 -1.186619 0.000000 0.000000 -0.000000 + 0O 1dyz 1.167753 -0.167643 0.000000 0.000000 -0.000000 + 0O 1dx2y2 0.000000 0.000000 0.489654 -0.277209 -1.147328 + 0O 1dxy -0.000000 -0.000000 -0.884514 -0.792002 -0.228920 + 0O 2dz2 -0.000000 -0.000000 -0.365182 0.503683 0.101758 + 0O 2dxz 0.081075 0.680557 -0.000000 -0.000000 0.000000 + 0O 2dyz -0.639890 0.097242 -0.000000 -0.000000 0.000000 + 0O 2dx2y2 -0.000000 -0.000000 -0.421338 0.462895 0.106378 + 0O 2dxy 0.000000 0.000000 0.528494 0.502978 -0.007557 + 1H 1s 0.000000 0.000000 0.169209 -0.360402 1.578096 + 1H 2s 0.000000 0.000000 0.213281 -0.529120 2.140428 + 1H 3s 0.000000 0.000000 0.092510 -0.047833 0.104685 + 1H 1pz 0.017036 0.154056 -0.000000 -0.000000 0.000000 + 1H 1px -0.000000 -0.000000 -0.080179 0.121939 -1.134341 + 1H 1py -0.000000 0.000000 0.046853 0.199994 -0.084354 + 1H 2pz 0.000498 -0.434236 0.000000 0.000000 -0.000000 + 1H 2px -0.000000 -0.000000 -0.132092 0.346830 -0.780526 + 1H 2py -0.000000 -0.000000 -0.369936 -0.285412 -0.022593 + 2H 1s -0.000000 -0.000000 -0.074032 0.105675 0.066199 + 2H 2s -0.000000 -0.000000 -0.330878 0.769044 0.148470 + 2H 3s -0.000000 -0.000000 -0.098065 0.086579 0.045854 + 2H 1pz 0.046914 0.008421 -0.000000 0.000000 -0.000000 + 2H 1px -0.000000 -0.000000 -0.084272 -0.026034 0.063190 + 2H 1py 0.000000 0.000000 0.081911 -0.181965 -0.089370 + 2H 2pz 0.143283 -0.017655 0.000000 0.000000 -0.000000 + 2H 2px -0.000000 -0.000000 -0.021599 0.115160 -0.053009 + 2H 2py 0.000000 0.000000 0.093834 -0.390804 -0.017809 + + + +------------------------------------------------------------- + Forming the transition density ... done in 0.0 sec +------------------------------------------------------------- +Memory for address arrays ... done +Make address arrays ... done +Memory for buffers ... done +Setting up spin-function prototypes ... (MAXOPEN=4) 2 4 6 done +Trivial cases - DOMO's ... done ( 0.0 MB) +Number of open shells ... 2 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Number of open shells ... 4 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Coupling container construction done +Memory for address arrays ... done +Make address arrays ... done +Memory for buffers ... done +Setting up spin-function prototypes ... (MAXOPEN=4) 0 2 4 6 done +Trivial cases - DOMO's ... done ( 0.0 MB) +Number of open shells ... 0 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Number of open shells ... 2 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Number of open shells ... 4 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Coupling container construction done + +-------------- +CASSCF TIMINGS +-------------- + +Total time ... 2.6 sec +Sum of individual times ... 2.1 sec ( 82.5%) + +Calculation of AO operators + F(Core) operator ... 0.0 sec ( 1.1%) + G(Act) operator ... 0.0 sec ( 1.2%) +Calculation of MO transformed quantities + J(MO) operators ... 0.9 sec ( 36.6%) + AO->MO one electron integrals ... 0.0 sec ( 0.0%) +Configuration interaction steps + CI-setup phase ... 0.2 sec ( 7.1%) + CI-solution phase ... 0.9 sec ( 35.4%) + Generation of densities ... 0.0 sec ( 0.5%) +Orbital improvement steps + Orbital gradient ... 0.0 sec ( 0.1%) + O(1) converger ... 0.0 sec ( 0.3%) +CPCM steps + Total CPCM time ... 0.0 sec ( 0.1%) +Properties ... 0.0 sec ( 0.2%) + SOC integral calculation ... 0.0 sec ( 0.0%) + SSC RMEs (incl. integrals) ... 0.0 sec ( 0.0%) + SOC RMEs ... 0.0 sec ( 0.0%) + +Maximum memory used throughout the entire CASSCF-calculation: 35.0 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +------------------------------------------------------------------------------ + ORCA PROPERTY INTEGRAL CALCULATIONS +------------------------------------------------------------------------------ + +GBWName ... ho-h_cas_aDZ_scanSA.gbw +Number of atoms ... 3 +Number of basis functions ... 47 +Max core memory ... 2000 MB + +Dipole integrals ... YES +Quadrupole integrals ... NO +Linear momentum integrals ... NO +Angular momentum integrals ... YES +Higher moments length integrals ... NO +Higher moments velocity integrals ... NO +Kinetic energy integrals ... NO +GIAO right hand sides ... NO +GIAO dipole derivative integrals ... NO +SOC integrals ... NO +EPR diamagnetic integrals (GIAO) ... NO +EPR gauge integrals ... NO +Field gradient integrals ... NO ( 0 nuclei) +Spin-dipole/Fermi contact integrals ... NO ( 0 nuclei) +Contact density integrals ... NO ( 0 nuclei) +Nucleus-orbit integrals ... NO ( 0 nuclei) +Geometric perturbations ... NO ( 3 nuclei) + +Choice of electric origin ... Center of mass +Position of electric origin ... ( -0.2452, -1.8939, -0.0080) +Choice of magnetic origin ... GIAO +Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) + +Calculating integrals ... Electric Dipole (Length) done ( 0.0 sec) +Calculating integrals ... Angular Momentum (ElOri) done ( 0.0 sec) + +Property integrals calculated in 0.0 sec + +Maximum memory used throughout the entire PROPINT-calculation: 3.7 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + ORCA-CASSCF +------------------------------------------------------------------------------- + +Setting up the integral package ... done + + +========================================== +CASSCF UV, CD spectra and dipole moments +========================================== + +---------------------------------------------------------------------------------------------------- + ABSORPTION SPECTRUM VIA TRANSITION ELECTRIC DIPOLE MOMENTS +---------------------------------------------------------------------------------------------------- + Transition Energy Energy Wavelength fosc(D2) D2 DX DY DZ + (eV) (cm-1) (nm) (au**2) (au) (au) (au) +---------------------------------------------------------------------------------------------------- + 0-1A -> 1-1A 1.895373 15287.2 654.1 0.000032762 0.00071 -0.00000 0.00000 0.02656 + +------------------------------------------------------------------------------------------ + CD SPECTRUM VIA TRANSITION ELECTRIC DIPOLE MOMENTS +------------------------------------------------------------------------------------------ + Transition Energy Energy Wavelength R MX MY MZ + (eV) (cm-1) (nm) (1e40*cgs) (au) (au) (au) +------------------------------------------------------------------------------------------ + 0-1A -> 1-1A 1.895373 15287.2 654.1 -0.00000 -0.42015 -0.06050 0.00000 +Calculating Transition_Moments ... + +-------------- +CASSCF TIMINGS +-------------- + +Total time ... 0.3 sec +Sum of individual times ... 0.2 sec ( 52.9%) + +Calculation of AO operators +Calculation of MO transformed quantities +Configuration interaction steps + CI-setup phase ... 0.2 sec ( 52.9%) +Orbital improvement steps + +Maximum memory used throughout the entire CASSCF-calculation: 35.0 MB + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -75.915353169199 +------------------------- -------------------- + + *** OPTIMIZATION RUN DONE *** + + +Storing optimized geometry in ho-h_cas_aDZ_scanSA.012.xyz ... done +Storing optimized geometry and energy in ho-h_cas_aDZ_scanSA.xyzall ... done +Storing actual gbw-file in ho-h_cas_aDZ_scanSA.012.gbw ... done + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +------------------------------------------------------------------------------ + ORCA PROPERTY CALCULATIONS +------------------------------------------------------------------------------ + +GBWName ... ho-h_cas_aDZ_scanSA.gbw +Number of atoms ... 3 +Number of basis functions ... 47 +Max core memory ... 2000 MB + +Electric properties: +Dipole moment ... YES +Quadrupole moment ... NO +Static polarizability (Dipole/Dipole) ... NO +Static polarizability (Dipole/Quad.) ... NO +Static polarizability (Quad./Quad.) ... NO +Static polarizability (Velocity) ... NO + +Atomic electric properties: +Dipole moment ... NO +Quadrupole moment ... NO +Static polarizability ... NO + +Choice of electric origin ... Center of mass +Position of electric origin ... -0.245170 -1.893905 -0.008039 + +General magnetic properties: +Magnetizability ... NO + +EPR properties: +g-Tensor (aka g-matrix) ... NO +Zero-Field splitting spin-orbit ... NO +Zero-field splitting spin-spin ... NO +Hyperfine couplings ... NO ( 0 nuclei) +Quadrupole couplings ... NO ( 0 nuclei) +Contact density ... NO ( 0 nuclei) + +NMR properties: +Chemical shifts ... NO ( 0 nuclei) +Spin-rotation constants ... NO ( 0 nuclei) +Spin-spin couplings ... NO ( 0 nuclei, 0 pairs) + +Choice of magnetic origin ... GIAO +Position of magnetic origin ... 0.000000 0.000000 0.000000 + +Properties with geometric perturbations: +SCF Hessian ... NO +IR spectrum ... NO +VCD spectrum ... NO +X-ray spectroscopy properties: +SCF XES/XAS/RIXS spectra ... NO + + +------------- +DIPOLE MOMENT +------------- + +Method : CASSCF +Type of density : Electron Density +Level : Unrelaxed density +State : -1 +Multiplicity : -1 +Irrep : 0 +Energy : -75.9153531691990509 Eh +Relativity type : +Basis : AO + X Y Z +Electronic contribution: 0.042438257 -1.622417708 -0.000000000 +Nuclear contribution : 0.598806258 1.504236959 0.000000000 + ----------------------------------------- +Total Dipole Moment : 0.641244515 -0.118180749 -0.000000000 + ----------------------------------------- +Magnitude (a.u.) : 0.652043877 +Magnitude (Debye) : 1.657363822 + + + +-------------------- +Rotational spectrum +-------------------- + +Rotational constants in cm-1: 18.679928 5.898731 4.483071 +Rotational constants in MHz : 560010.162809 176839.496371 134399.078455 + +Dipole components along the rotational axes: +x,y,z [a.u.] : 0.254990 -0.600118 -0.000000 +x,y,z [Debye]: 0.648134 -1.525378 -0.000000 + + + +Dipole moment calculation done in 0.1 sec + +Maximum memory used throughout the entire PROP-calculation: 11.9 MB + + ************************************************************* + * RELAXED SURFACE SCAN STEP 13 * + * * + * Bond ( 2, 0) : 1.52000000 * + ************************************************************* + +Geometry optimization settings: +Update method Update .... BFGS +Choice of coordinates CoordSys .... (2022) Redundant Internals +Initial Hessian InHess .... Almloef's Model +Max. no of cycles MaxIter .... 50 + +Convergence Tolerances: +Energy Change TolE .... 5.0000e-06 Eh +Max. Gradient TolMAXG .... 3.0000e-04 Eh/bohr +RMS Gradient TolRMSG .... 1.0000e-04 Eh/bohr +Max. Displacement TolMAXD .... 4.0000e-03 bohr +RMS Displacement TolRMSD .... 2.0000e-03 bohr +Strict Convergence .... False + +------------------------------------------------------------------------------ + ORCA OPTIMIZATION COORDINATE SETUP +------------------------------------------------------------------------------ + +The optimization will be done in redundant internal coordinates (2022) +Making redundant internal coordinates ... (2022 redundants) done +Evaluating the initial hessian ... (Almloef) done +Evaluating the coordinates ... done +Calculating the B-matrix .... done +Calculating the G-matrix .... done +Diagonalizing the G-matrix .... done +Will constrain atom 0 coordinate 3 +Will constrain atom 1 coordinate 3 +Will constrain atom 2 coordinate 3 +The first mode is .... 3 +The number of degrees of freedom .... 3 +Storing new coordinates .... done + + ----------------------------------------------------------------- + Redundant Internal Coordinates + + + ----------------------------------------------------------------- + Definition Initial Value Approx d2E/dq + ----------------------------------------------------------------- + 1. B(H 1,O 0) 1.0050 0.482790 + 2. B(H 2,O 0) 1.5200 0.031103 C + 3. B(H 2,H 1) 1.9525 0.002222 + 4. A(H 1,O 0,H 2) 99.2673 0.210034 + 5. A(O 0,H 1,H 2) 50.2033 0.142885 + 6. A(O 0,H 2,H 1) 30.5294 0.117967 + ----------------------------------------------------------------- + +Number of atoms .... 3 +Number of degrees of freedom .... 6 + + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 1 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + O -0.190017 -0.997672 -0.004254 + H 0.814859 -1.010647 -0.004254 + H -0.415410 0.505524 -0.004254 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 O 8.0000 0 15.999 -0.359080 -1.885327 -0.008039 + 1 H 1.0000 0 1.008 1.539860 -1.909846 -0.008039 + 2 H 1.0000 0 1.008 -0.785011 0.955301 -0.008039 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + H 1 0 0 0.980187693179 0.00000000 0.00000000 + H 1 2 0 1.726666629808 92.68641231 0.00000000 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + H 1 0 0 1.852286299949 0.00000000 0.00000000 + H 1 2 0 3.262927054917 92.68641231 0.00000000 + +--------------------- +BASIS SET INFORMATION +--------------------- +There are 2 groups of distinct atoms + + Group 1 Type O : 18s5p2d contracted to 4s3p2d pattern {8811/311/11} + Group 2 Type H : 5s2p contracted to 3s2p pattern {311/11} + +Atom 0O basis set group => 1 +Atom 1H basis set group => 2 +Atom 2H basis set group => 2 + +------------------------- +BASIS SET IN INPUT FORMAT +------------------------- + + # Basis set for element : H + NewGTO H + S 3 + 1 13.0100000000 0.0334987264 + 2 1.9620000000 0.2348008012 + 3 0.4446000000 0.8136829579 + S 1 + 1 0.1220000000 1.0000000000 + S 1 + 1 0.0297400000 1.0000000000 + P 1 + 1 0.7270000000 1.0000000000 + P 1 + 1 0.1410000000 1.0000000000 + end; + + # Basis set for element : O + NewGTO O + S 8 + 1 11720.0000000000 0.0007096459 + 2 1759.0000000000 0.0054672723 + 3 400.8000000000 0.0278231186 + 4 113.7000000000 0.1047477397 + 5 37.0300000000 0.2829208464 + 6 13.2700000000 0.4484952387 + 7 5.0250000000 0.2708168852 + 8 1.0130000000 0.0154502916 + S 8 + 1 11720.0000000000 -0.0003144434 + 2 1759.0000000000 -0.0024821377 + 3 400.8000000000 -0.0123163554 + 4 113.7000000000 -0.0505389173 + 5 37.0300000000 -0.1393849033 + 6 13.2700000000 -0.3250774948 + 7 5.0250000000 -0.2298483076 + 8 1.0130000000 1.0953793468 + S 1 + 1 0.3023000000 1.0000000000 + S 1 + 1 0.0789600000 1.0000000000 + P 3 + 1 17.7000000000 0.0626791663 + 2 3.8540000000 0.3335365659 + 3 1.0460000000 0.7412396416 + P 1 + 1 0.2753000000 1.0000000000 + P 1 + 1 0.0685600000 1.0000000000 + D 1 + 1 1.1850000000 1.0000000000 + D 1 + 1 0.3320000000 1.0000000000 + end; + + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA STARTUP CALCULATIONS +------------------------------------------------------------------------------ +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021, v3 2022-2024 +------------------------------------------------------------------------------ + + +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 3 +Number of basis functions ... 47 +Number of shells ... 25 +Maximum angular momentum ... 2 +Integral batch strategy ... SHARK/LIBINT Hybrid +RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) +Printlevel ... 1 +Contraction scheme used ... PARTIAL GENERAL contraction +Prescreening option ... SCHWARTZ + Thresh ... 2.500e-11 + Tcut ... 2.500e-12 + Tpresel ... 2.500e-12 +Coulomb Range Separation ... NOT USED +Exchange Range Separation ... NOT USED +Multipole approximations ... NOT USED +Finite Nucleus Model ... NOT USED +CABS basis ... NOT available +Auxiliary Coulomb fitting basis ... NOT available +Auxiliary J/K fitting basis ... NOT available +Auxiliary Correlation fitting basis ... NOT available +Auxiliary 'external' fitting basis ... NOT available + +Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 25 +Save PGC pre-screening integrals ... done ( 0.0 sec) Dimension = 25 +Calculate PGC overlap integrals ... done ( 0.0 sec) Dimension = 19 +Calculating pre-screening integrals (ORCA) ... done ( 0.1 sec) Dimension = 19 +Check shell pair data ... done ( 0.0 sec) +Shell pair information +Shell pair cut-off parameter TPreSel ... 2.5e-12 +Total number of shell pairs ... 325 +Shell pairs after pre-screening ... 325 +Total number of primitive shell pairs ... 505 +Primitive shell pairs kept ... 491 + la=0 lb=0: 136 shell pairs + la=1 lb=0: 112 shell pairs + la=1 lb=1: 28 shell pairs + la=2 lb=0: 32 shell pairs + la=2 lb=1: 14 shell pairs + la=2 lb=2: 3 shell pairs + +Calculating one electron integrals ... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 7.268692023990 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 3.297e-03 +Time for diagonalization ... 0.000 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.001 sec +Total time needed ... 0.005 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit +Diffuse basis detected: some atoms will have their outermost + angular grid increased by 1. + +Total number of grid points ... 13584 +Total number of batches ... 213 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4528 + +--------------------- +SHARK GRID GENERATION +--------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit +Diffuse basis detected: some atoms will have their outermost + angular grid increased by 1. +Steep s-basis detected: some atoms will have their radial + grid points doubled. + +Total number of grid points ... 20142 +Total number of batches ... 316 +Average number of points per batch ... 63 +Average number of grid points per atom ... 6714 +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 0.3 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 11.4 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + ORCA GUESS + Start orbitals & Density for SCF / CASSCF +------------------------------------------------------------------------------- + +------------ +SCF SETTINGS +------------ +Hamiltonian: + Ab initio Hamiltonian Method .... Hartree-Fock(GTOs) + + +General Settings: + Integral files IntName .... ho-h_cas_aDZ_scanSA + Hartree-Fock type HFTyp .... CASSCF + Total Charge Charge .... 0 + Multiplicity Mult .... 1 + Number of Electrons NEL .... 10 + Basis Dimension Dim .... 41 + Nuclear Repulsion ENuc .... 7.2686920240 Eh + +--------------------- +INITIAL GUESS: MOREAD +--------------------- +Guess MOs are being read from file: ho-h_cas_aDZ_scanSA.gbw +Input Geometry matches current geometry (good) +Input basis set matches current basis set (good) +Occupation numbers will be reassigned to an Aufbau configuration +MOs were renormalized +Gram-Schmidt orthogonalization of all MOs with pivot on actives + ------------------ + INITIAL GUESS DONE ( 0.0 sec) + ------------------ + **** ENERGY FILE WAS UPDATED (ho-h_cas_aDZ_scanSA.en.tmp) **** +Finished Guess after 0.3 sec +Maximum memory used throughout the entire GUESS-calculation: 3.6 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + ORCA-CASSCF +------------------------------------------------------------------------------- + +Setting up the integral package ... Building the CAS space ... done (35 configurations for Mult=3) +Building the CAS space ... done (45 configurations for Mult=1) + +SYSTEM-SPECIFIC SETTINGS: +Number of active electrons ... 6 +Number of active orbitals ... 5 +Total number of electrons ... 10 +Total number of orbitals ... 41 + +Determined orbital ranges: + Internal 0 - 1 ( 2 orbitals) + Active 2 - 6 ( 5 orbitals) + External 7 - 40 ( 34 orbitals) +Number of rotation parameters ... 248 + +CI-STEP: +CI strategy ... General CI +Number of multiplicity blocks ... 2 +BLOCK 0 WEIGHT= 0.5000 + Multiplicity ... 3 + #(Configurations) ... 35 + #(CSFs) ... 45 + #(Roots) ... 1 + ROOT=0 WEIGHT= 0.500000 + +BLOCK 1 WEIGHT= 0.5000 + Multiplicity ... 1 + #(Configurations) ... 45 + #(CSFs) ... 50 + #(Roots) ... 2 + ROOT=0 WEIGHT= 0.250000 + ROOT=1 WEIGHT= 0.250000 + + PrintLevel ... 1 + N(GuessMat) ... 2048 + MaxDim(CI) ... 10 + MaxIter(CI) ... 64 + Energy Tolerance CI ... 2.50e-09 + Residual Tolerance CI ... 2.50e-09 + Shift(CI) ... 1.00e-04 + +INTEGRAL-TRANSFORMATION-STEP: + Algorithm ... EXACT + +ORBITAL-IMPROVEMENT-STEP: + Algorithm ... SuperCI(PT) + Default Parametrization ... CAYLEY + Act-Act rotations ... depends on algorithm used + + Note: SuperCI(PT) will ignore FreezeIE, FreezeAct and FreezeGrad. In general Default settings are encouraged. + In conjunction with ShiftUp, ShiftDn or GradScaling the performance of SuperCI(PT) is less optimal. + + MaxRot ... 2.00e-01 + Max. no of vectors (DIIS) ... 15 + DThresh (cut-off) metric ... 1.00e-06 + Switch step at gradient ... 3.00e-02 + Switch step at iteration ... 50 + Switch step to ... SuperCI(PT) + +SCF-SETTINGS: + Incremental ... on + RIJCOSX approximation ... off + RI-JK approximation ... off + AO integral handling ... DIRECT + Integral Neglect Thresh ... 2.50e-11 + Primitive cutoff TCut ... 2.50e-12 + Energy convergence tolerance ... 2.50e-08 + Orbital gradient convergence ... 2.50e-04 + Max. number of iterations ... 75 + + +FINAL ORBITALS: + Active Orbitals ... natural + Internal Orbitals ... canonical + External Orbitals ... canonical + +------------------ +CAS-SCF ITERATIONS +------------------ + + +MACRO-ITERATION 1: + --- Inactive Energy E0 = -63.85152535 Eh +CI-ITERATION 0: + -75.874237490 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.977490692 0.000000000000 ( 0.00) + -75.862782908 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + + <<<<<<<<<<<<<<<<<>>>>>>>>>>>>>>>>> + +BLOCK 0 MULT= 3 NROOTS= 1 +ROOT 0: E= -75.8742374896 Eh + 0.97058 [ 34]: 22110 + 0.01150 [ 3]: 02112 + 0.01023 [ 29]: 21120 + +BLOCK 1 MULT= 1 NROOTS= 2 +ROOT 0: E= -75.9774906923 Eh + 0.70019 [ 44]: 22200 + 0.24694 [ 38]: 21210 + 0.02945 [ 31]: 20220 + 0.00802 [ 7]: 02202 + 0.00584 [ 25]: 12210 + 0.00309 [ 2]: 01212 + 0.00264 [ 17]: 11211 +ROOT 1: E= -75.8627829076 Eh 3.121 eV 25175.4 cm**-1 + 0.95988 [ 43]: 22110 + 0.02295 [ 36]: 21120 + 0.01143 [ 5]: 02112 + + <<<<<<<<<<<<<<<<<>>>>>>>>>>>>>>>>> + + E(CAS)= -75.897187145 Eh DE= 0.000000e+00 + --- Energy gap subspaces: Ext-Act = -0.576 Act-Int = 0.396 + N(occ)= 1.97055 1.90743 1.24971 0.84268 0.02963 + ||g|| = 5.804505e-01 Max(G)= -3.680931e-01 Rot=5,0 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.077974796 Max(X)(5,1) = -0.050245536 + --- SFit(Active Orbitals) + +MACRO-ITERATION 2: + --- Inactive Energy E0 = -63.83796105 Eh +CI-ITERATION 0: + -75.886323866 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.986760067 0.000000000000 ( 0.00) + -75.873510069 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.908229467 Eh DE= -1.104232e-02 + --- Energy gap subspaces: Ext-Act = -0.566 Act-Int = 0.393 + N(occ)= 1.97231 1.90789 1.24971 0.84084 0.02925 + ||g|| = 6.710601e-02 Max(G)= -4.139840e-02 Rot=5,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.023516935 Max(X)(5,1) = -0.012902237 + --- SFit(Active Orbitals) + +MACRO-ITERATION 3: + --- Inactive Energy E0 = -63.83876553 Eh +CI-ITERATION 0: + -75.887583860 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.986682752 0.000000000000 ( 0.00) + -75.874154869 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.909001335 Eh DE= -7.718684e-04 + --- Energy gap subspaces: Ext-Act = -0.564 Act-Int = 0.400 + N(occ)= 1.97258 1.90867 1.24970 0.83964 0.02941 + ||g|| = 1.984766e-02 Max(G)= -1.159124e-02 Rot=5,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.011842757 Max(X)(3,1) = 0.008396221 + --- SFit(Active Orbitals) + +MACRO-ITERATION 4: + --- Inactive Energy E0 = -63.83333799 Eh +CI-ITERATION 0: + -75.887889986 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.986350202 0.000000000000 ( 0.00) + -75.874332824 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.909115750 Eh DE= -1.144145e-04 + --- Energy gap subspaces: Ext-Act = -0.561 Act-Int = 0.398 + N(occ)= 1.97265 1.90922 1.24969 0.83891 0.02952 + ||g|| = 8.310619e-03 Max(G)= -4.451242e-03 Rot=5,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.006705598 Max(X)(3,1) = 0.005590203 + --- SFit(Active Orbitals) + +MACRO-ITERATION 5: + --- Inactive Energy E0 = -63.83218977 Eh +CI-ITERATION 0: + -75.888068281 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.986003245 0.000000000000 ( 0.01) + -75.874454047 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.909148463 Eh DE= -3.271353e-05 + --- Energy gap subspaces: Ext-Act = -0.559 Act-Int = 0.400 + N(occ)= 1.97266 1.90978 1.24968 0.83821 0.02966 + ||g|| = 2.093907e-03 Max(G)= -8.954277e-04 Rot=5,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.001772153 Max(X)(3,1) = 0.001210497 + --- SFit(Active Orbitals) + +MACRO-ITERATION 6: + --- Inactive Energy E0 = -63.83316693 Eh +CI-ITERATION 0: + -75.888076237 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.985998486 0.000000000000 ( 0.00) + -75.874448352 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.909149828 Eh DE= -1.364757e-06 + --- Energy gap subspaces: Ext-Act = -0.558 Act-Int = 0.401 + N(occ)= 1.97265 1.90990 1.24968 0.83807 0.02970 + ||g|| = 6.850434e-04 Max(G)= -4.498740e-04 Rot=5,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.000727704 Max(X)(2,1) = 0.000433755 + --- SFit(Active Orbitals) + +MACRO-ITERATION 7: + --- Inactive Energy E0 = -63.83411233 Eh +CI-ITERATION 0: + -75.888079908 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.986000113 0.000000000000 ( 0.00) + -75.874440378 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.909150077 Eh DE= -2.484075e-07 + --- Energy gap subspaces: Ext-Act = -0.558 Act-Int = 0.402 + N(occ)= 1.97263 1.90995 1.24968 0.83802 0.02971 + ||g|| = 2.592612e-04 Max(G)= -8.036102e-05 Rot=25,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.000260729 Max(X)(2,1) = 0.000195352 + --- SFit(Active Orbitals) + +MACRO-ITERATION 8: + --- Inactive Energy E0 = -63.83469542 Eh +CI-ITERATION 0: + -75.888077230 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.986007909 0.000000000000 ( 0.00) + -75.874438025 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.909150099 Eh DE= -2.222954e-08 + --- Energy gap subspaces: Ext-Act = -0.558 Act-Int = 0.402 + N(occ)= 1.97263 1.90995 1.24968 0.83802 0.02972 + ||g|| = 1.104144e-04 Max(G)= -5.559848e-05 Rot=6,1 + ---- THE CAS-SCF ENERGY HAS CONVERGED ---- + ---- THE CAS-SCF GRADIENT HAS CONVERGED ---- + --- FINALIZING ORBITALS --- + ---- DOING ONE FINAL ITERATION FOR PRINTING ---- + --- Canonicalize Internal Space + --- Canonicalize External Space + +MACRO-ITERATION 9: + --- Inactive Energy E0 = -63.83469542 Eh + --- All densities will be recomputed +CI-ITERATION 0: + -75.888077230 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.986007909 0.000000000000 ( 0.00) + -75.874438025 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.909150099 Eh DE= -2.984279e-13 + --- Energy gap subspaces: Ext-Act = -0.562 Act-Int = 0.402 + N(occ)= 1.97280 1.91178 1.24968 0.83787 0.02787 + ||g|| = 1.104144e-04 Max(G)= 5.458058e-05 Rot=6,1 +-------------- +CASSCF RESULTS +-------------- + +Final CASSCF energy : -75.909150099 Eh -2065.5930 eV + +---------------- +ORBITAL ENERGIES +---------------- + + NO OCC E(Eh) E(eV) + 0 2.0000 -20.656240 -562.0849 + 1 2.0000 -1.201157 -32.6851 + 2 1.9728 -0.799168 -21.7465 + 3 1.9118 -0.571067 -15.5395 + 4 1.2497 -0.346854 -9.4384 + 5 0.8379 -0.053872 -1.4659 + 6 0.0279 0.618553 16.8317 + 7 0.0000 0.057005 1.5512 + 8 0.0000 0.091921 2.5013 + 9 0.0000 0.183360 4.9895 + 10 0.0000 0.186966 5.0876 + 11 0.0000 0.233375 6.3505 + 12 0.0000 0.291258 7.9255 + 13 0.0000 0.340069 9.2537 + 14 0.0000 0.369675 10.0594 + 15 0.0000 0.389104 10.5881 + 16 0.0000 0.467105 12.7106 + 17 0.0000 0.509538 13.8652 + 18 0.0000 0.516774 14.0621 + 19 0.0000 0.768163 20.9028 + 20 0.0000 0.915162 24.9028 + 21 0.0000 1.055413 28.7192 + 22 0.0000 1.085366 29.5343 + 23 0.0000 1.090936 29.6859 + 24 0.0000 1.137791 30.9609 + 25 0.0000 1.246172 33.9101 + 26 0.0000 1.376350 37.4524 + 27 0.0000 1.538590 41.8671 + 28 0.0000 1.702352 46.3233 + 29 0.0000 1.869123 50.8614 + 30 0.0000 1.879779 51.1514 + 31 0.0000 2.001053 54.4514 + 32 0.0000 2.136108 58.1265 + 33 0.0000 2.343676 63.7747 + 34 0.0000 2.606153 70.9170 + 35 0.0000 2.795354 76.0654 + 36 0.0000 3.576940 97.3335 + 37 0.0000 3.615696 98.3881 + 38 0.0000 3.621984 98.5592 + 39 0.0000 3.679627 100.1277 + 40 0.0000 4.028733 109.6274 + + +--------------------------------------------- +CAS-SCF STATES FOR BLOCK 0 MULT= 3 NROOTS= 1 +--------------------------------------------- + +ROOT 0: E= -75.8880772303 Eh + 0.96721 [ 34]: 22110 + 0.01688 [ 29]: 21120 + 0.01134 [ 3]: 02112 + + +--------------------------------------------- +CAS-SCF STATES FOR BLOCK 1 MULT= 1 NROOTS= 2 +--------------------------------------------- + +ROOT 0: E= -75.9860079092 Eh + 0.74547 [ 44]: 22200 + 0.20314 [ 38]: 21210 + 0.03407 [ 31]: 20220 + 0.00830 [ 7]: 02202 +ROOT 1: E= -75.8744380254 Eh 3.036 eV 24486.8 cm**-1 + 0.95283 [ 43]: 22110 + 0.03216 [ 36]: 21120 + 0.01124 [ 5]: 02112 + + +----------------------------- +SA-CASSCF TRANSITION ENERGIES +------------------------------ + +LOWEST ROOT (ROOT 0 ,MULT 1) = -75.986007909 Eh -2067.684 eV + +STATE ROOT MULT DE/a.u. DE/eV DE/cm**-1 + 1: 0 3 0.097931 2.665 21493.3 + 2: 1 1 0.111570 3.036 24486.8 + + +-------------- +DENSITY MATRIX +-------------- + + 0 1 2 3 4 + 0 1.972796 0.000000 -0.000000 -0.000000 0.000000 + 1 0.000000 1.911781 -0.000000 -0.000000 0.000000 + 2 -0.000000 -0.000000 1.249683 -0.000000 0.000000 + 3 -0.000000 -0.000000 -0.000000 0.837872 -0.000000 + 4 0.000000 0.000000 0.000000 -0.000000 0.027867 +Trace of the electron density: 6.000000 +Extracting Spin-Density from 2-RDM (MULT=3) ... done +Extracting Spin-Density from 2-RDM (MULT=1) ... done + +------------------- +SPIN-DENSITY MATRIX +------------------- + + 0 1 2 3 4 + 0 0.000224 0.000094 -0.000000 0.001065 0.020941 + 1 0.000094 0.009420 0.000000 -0.064715 0.004652 + 2 -0.000000 0.000000 0.498961 0.000000 0.000000 + 3 0.001065 -0.064715 0.000000 0.490342 0.003275 + 4 0.020941 0.004652 0.000000 0.003275 0.001053 +Trace of the spin density: 1.000000 + +----------------- +ENERGY COMPONENTS +----------------- + +One electron energy : -118.696996962 Eh -3229.9095 eV +Two electron energy : 35.519154839 Eh 966.5253 eV +Nuclear repulsion energy : 7.268692024 Eh 197.7912 eV + ---------------- + -75.909150099 + +Kinetic energy : 75.860473745 Eh 2064.2684 eV +Potential energy : -151.769623844 Eh -4129.8614 eV +Virial ratio : -2.000641656 + ---------------- + -75.909150099 + +Core energy : -63.834695423 Eh -1737.0304 eV + + +---------------------------- +LOEWDIN ORBITAL-COMPOSITIONS +---------------------------- + + 0 1 2 3 4 5 + -20.65624 -1.20116 -0.79917 -0.57107 -0.34685 -0.05387 + 2.00000 2.00000 1.97280 1.91178 1.24968 0.83787 + -------- -------- -------- -------- -------- -------- + 0 O s 99.5 73.0 2.4 0.1 0.0 5.2 + 0 O pz 0.0 0.0 0.0 0.0 93.4 0.0 + 0 O px 0.0 8.1 63.3 0.4 0.0 0.1 + 0 O py 0.0 0.7 0.6 77.9 0.0 19.4 + 0 O dz2 0.0 0.0 0.3 0.1 0.0 1.1 + 0 O dx2y2 0.0 0.0 1.0 0.3 0.0 2.6 + 0 O dxy 0.0 0.0 0.0 0.0 0.0 0.3 + 1 H s 0.1 3.7 28.6 0.2 0.0 2.7 + 1 H pz 0.0 0.0 0.0 0.0 5.4 0.0 + 1 H px 0.4 8.6 2.5 0.1 0.0 0.4 + 1 H py 0.0 0.1 0.0 5.5 0.0 0.6 + 2 H s 0.0 1.7 0.1 14.4 0.0 59.4 + 2 H pz 0.0 0.0 0.0 0.0 1.2 0.0 + 2 H px 0.0 0.0 1.0 0.1 0.0 0.1 + 2 H py 0.1 4.0 0.1 1.0 0.0 8.1 + + 6 7 8 9 10 11 + 0.61855 0.05701 0.09192 0.18336 0.18697 0.23337 + 0.02787 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 O s 6.2 0.5 1.4 2.5 0.0 1.3 + 0 O pz 0.0 0.0 0.0 0.0 92.2 0.0 + 0 O px 42.2 0.7 3.4 46.5 0.0 35.3 + 0 O py 0.1 4.7 0.5 38.9 0.0 40.0 + 0 O dz2 1.7 0.1 0.0 1.5 0.0 0.0 + 0 O dxz 0.0 0.0 0.0 0.0 0.2 0.0 + 0 O dx2y2 5.8 0.0 0.3 0.1 0.0 4.0 + 1 H s 33.3 91.0 0.4 2.0 0.0 4.6 + 1 H pz 0.0 0.0 0.0 0.0 3.6 0.0 + 1 H px 9.7 1.5 0.0 0.6 0.0 1.1 + 1 H py 0.0 0.2 0.0 1.6 0.0 4.5 + 2 H s 0.3 0.9 92.7 2.9 0.0 4.9 + 2 H pz 0.0 0.0 0.0 0.0 4.0 0.0 + 2 H px 0.4 0.0 0.2 2.8 0.0 2.6 + 2 H py 0.3 0.4 0.8 0.5 0.0 1.5 + + 12 13 14 15 16 17 + 0.29126 0.34007 0.36968 0.38910 0.46710 0.50954 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 O s 76.2 3.4 0.0 0.0 4.7 0.2 + 0 O pz 0.0 0.0 0.5 10.4 0.0 0.0 + 0 O px 2.0 2.9 0.0 0.0 3.1 4.0 + 0 O py 1.6 4.3 0.0 0.0 1.9 3.9 + 0 O dz2 4.7 0.6 0.0 0.0 0.9 0.2 + 0 O dxz 0.0 0.0 2.6 5.9 0.0 0.0 + 0 O dyz 0.0 0.0 3.1 2.1 0.0 0.0 + 0 O dx2y2 0.0 0.1 0.0 0.0 0.4 0.2 + 0 O dxy 0.9 5.3 0.0 0.0 0.3 1.1 + 1 H s 1.0 0.3 0.0 0.0 4.9 0.5 + 1 H pz 0.0 0.0 29.0 55.9 0.0 0.0 + 1 H px 0.0 1.1 0.0 0.0 78.0 3.9 + 1 H py 2.3 32.7 0.0 0.0 4.1 42.9 + 2 H s 3.3 0.2 0.0 0.0 0.8 0.5 + 2 H pz 0.0 0.0 64.8 25.6 0.0 0.0 + 2 H px 3.3 46.2 0.0 0.0 0.4 41.4 + 2 H py 4.7 2.9 0.0 0.0 0.4 1.2 + + 18 19 20 21 22 23 + 0.51677 0.76816 0.91516 1.05541 1.08537 1.09094 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 O s 7.2 2.6 3.5 0.0 0.6 0.0 + 0 O pz 0.0 0.0 0.0 1.2 0.0 4.3 + 0 O px 1.3 3.5 0.2 0.0 1.1 0.0 + 0 O py 4.7 1.0 1.3 0.0 6.1 0.0 + 0 O dz2 0.8 6.1 6.5 0.0 41.0 0.0 + 0 O dxz 0.0 0.0 0.0 0.2 0.0 81.5 + 0 O dyz 0.0 0.0 0.0 92.3 0.0 0.3 + 0 O dx2y2 2.1 9.0 1.2 0.0 4.1 0.0 + 0 O dxy 0.4 0.2 0.1 0.0 32.5 0.0 + 1 H s 0.8 68.4 5.3 0.0 1.3 0.0 + 1 H pz 0.0 0.0 0.0 0.1 0.0 13.4 + 1 H px 0.8 1.1 0.1 0.0 0.8 0.0 + 1 H py 2.0 0.1 0.3 0.0 5.6 0.0 + 2 H s 7.7 7.1 78.3 0.0 3.7 0.0 + 2 H pz 0.0 0.0 0.0 6.2 0.0 0.5 + 2 H px 0.1 0.5 0.3 0.0 2.7 0.0 + 2 H py 72.1 0.5 2.9 0.0 0.5 0.0 + + 24 25 26 27 28 29 + 1.13779 1.24617 1.37635 1.53859 1.70235 1.86912 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 O s 0.6 3.3 0.0 11.0 14.9 1.3 + 0 O pz 0.0 0.0 92.6 0.0 0.0 0.0 + 0 O px 0.8 29.9 0.0 10.2 12.7 0.7 + 0 O py 5.9 1.0 0.0 50.5 10.7 0.7 + 0 O dz2 25.1 0.9 0.0 6.4 1.1 0.0 + 0 O dxz 0.0 0.0 2.0 0.0 0.0 0.0 + 0 O dyz 0.0 0.0 0.1 0.0 0.0 0.0 + 0 O dx2y2 0.5 46.7 0.0 3.3 6.4 0.4 + 0 O dxy 45.7 0.6 0.0 0.5 0.1 1.0 + 1 H s 4.0 10.6 0.0 6.7 5.1 0.1 + 1 H pz 0.0 0.0 3.2 0.0 0.0 0.0 + 1 H px 0.6 1.7 0.0 1.4 2.3 0.0 + 1 H py 7.1 0.2 0.0 1.2 0.3 32.9 + 2 H s 5.4 4.0 0.0 1.8 1.2 0.1 + 2 H pz 0.0 0.0 2.0 0.0 0.0 0.0 + 2 H px 2.7 0.8 0.0 3.3 0.3 62.3 + 2 H py 1.5 0.3 0.0 3.6 44.8 0.5 + + 30 31 32 33 34 35 + 1.87978 2.00105 2.13611 2.34368 2.60615 2.79535 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 O s 0.0 0.0 1.9 18.1 2.8 46.9 + 0 O pz 1.0 4.2 0.0 0.0 0.0 0.0 + 0 O px 0.0 0.0 3.1 6.8 6.6 7.1 + 0 O py 0.0 0.0 0.4 1.9 19.6 1.2 + 0 O dz2 0.0 0.0 0.0 0.4 2.5 8.4 + 0 O dxz 1.6 8.1 0.0 0.0 0.0 0.0 + 0 O dyz 2.0 0.2 0.0 0.0 0.0 0.0 + 0 O dx2y2 0.0 0.0 0.8 2.3 12.8 14.4 + 0 O dxy 0.0 0.0 12.6 0.1 0.4 0.1 + 1 H s 0.0 0.0 0.9 0.6 5.8 10.3 + 1 H pz 9.8 77.5 0.0 0.0 0.0 0.0 + 1 H px 0.0 0.0 1.0 64.4 5.5 3.9 + 1 H py 0.0 0.0 45.9 2.0 5.8 0.4 + 2 H s 0.0 0.0 0.4 0.6 6.1 0.5 + 2 H pz 85.7 9.9 0.0 0.0 0.0 0.0 + 2 H px 0.0 0.0 25.8 0.0 1.4 1.1 + 2 H py 0.0 0.0 7.2 2.8 30.9 5.8 + + 36 37 38 39 40 + 3.57694 3.61570 3.62198 3.67963 4.02873 + 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- + 0 O s 0.0 0.0 0.3 0.2 8.2 + 0 O pz 0.1 0.1 0.0 0.0 0.0 + 0 O px 0.0 0.0 0.0 0.2 3.6 + 0 O py 0.0 0.0 0.5 0.2 0.0 + 0 O dz2 0.0 0.0 55.0 20.5 13.9 + 0 O dxz 0.1 97.7 0.0 0.0 0.0 + 0 O dyz 99.7 0.1 0.0 0.0 0.0 + 0 O dx2y2 0.0 0.0 12.8 9.3 59.0 + 0 O dxy 0.0 0.0 30.4 67.0 0.3 + 1 H s 0.0 0.0 0.1 0.2 6.3 + 1 H pz 0.0 2.0 0.0 0.0 0.0 + 1 H px 0.0 0.0 0.1 0.0 8.4 + 1 H py 0.0 0.0 0.3 1.4 0.0 + 2 H s 0.0 0.0 0.3 0.6 0.1 + 2 H pz 0.1 0.0 0.0 0.0 0.0 + 2 H px 0.0 0.0 0.0 0.1 0.1 + 2 H py 0.0 0.0 0.2 0.4 0.1 + +---------------------------- +LOEWDIN REDUCED ACTIVE MOs +---------------------------- + + 0 1 2 3 4 5 + -20.65624 -1.20116 -0.79917 -0.57107 -0.34685 -0.05387 + 2.00000 2.00000 1.97280 1.91178 1.24968 0.83787 + -------- -------- -------- -------- -------- -------- + 0 O s 99.5 73.0 2.4 0.1 0.0 5.2 + 0 O pz 0.0 0.0 0.0 0.0 93.4 0.0 + 0 O px 0.0 8.1 63.3 0.4 0.0 0.1 + 0 O py 0.0 0.7 0.6 77.9 0.0 19.4 + 1 H s 0.1 3.7 28.6 0.2 0.0 2.7 + 1 H pz 0.0 0.0 0.0 0.0 5.4 0.0 + 1 H px 0.4 8.6 2.5 0.1 0.0 0.4 + 1 H py 0.0 0.1 0.0 5.5 0.0 0.6 + 2 H s 0.0 1.7 0.1 14.4 0.0 59.4 + 2 H py 0.1 4.0 0.1 1.0 0.0 8.1 + + 6 7 8 9 10 11 + 0.61855 0.05701 0.09192 0.18336 0.18697 0.23337 + 0.02787 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 O s 6.2 0.5 1.4 2.5 0.0 1.3 + 0 O pz 0.0 0.0 0.0 0.0 92.2 0.0 + 0 O px 42.2 0.7 3.4 46.5 0.0 35.3 + 0 O py 0.1 4.7 0.5 38.9 0.0 40.0 + 0 O dx2y2 5.8 0.0 0.3 0.1 0.0 4.0 + 1 H s 33.3 91.0 0.4 2.0 0.0 4.6 + 1 H px 9.7 1.5 0.0 0.6 0.0 1.1 + 2 H s 0.3 0.9 92.7 2.9 0.0 4.9 + +------------------------------------------------------------------------------ + ORCA POPULATION ANALYSIS +------------------------------------------------------------------------------ +Input electron density ... ho-h_cas_aDZ_scanSA.scfp +Input spin density ... ho-h_cas_aDZ_scanSA.scfr +BaseName (.gbw .S,...) ... ho-h_cas_aDZ_scanSA + + ******************************** + * MULLIKEN POPULATION ANALYSIS * + ******************************** + +------------------------------------------ +MULLIKEN ATOMIC CHARGES AND SPIN DENSITIES +------------------------------------------ + 0 O : -0.209977 0.522211 + 1 H : 0.231284 -0.022235 + 2 H : -0.021307 0.500024 +Sum of atomic charges : 0.0000000 +Sum of atomic spin densities: 1.0000000 + +--------------------------------------------------- +MULLIKEN REDUCED ORBITAL CHARGES AND SPIN DENSITIES +--------------------------------------------------- +CHARGE + 0 O s : 3.905346 s : 3.905346 + pz : 1.236996 p : 4.298194 + px : 1.331504 + py : 1.729694 + dz2 : 0.001832 d : 0.006436 + dxz : 0.001133 + dyz : 0.000092 + dx2y2 : 0.002043 + dxy : 0.001336 + 1 H s : 0.703716 s : 0.703716 + pz : 0.010305 p : 0.065000 + px : 0.034924 + py : 0.019770 + 2 H s : 1.011418 s : 1.011418 + pz : 0.001156 p : 0.009889 + px : 0.003126 + py : 0.005608 + +SPIN + 0 O s : -0.009352 s : -0.009352 + pz : 0.493895 p : 0.529490 + px : 0.018816 + py : 0.016778 + dz2 : 0.000639 d : 0.002073 + dxz : 0.000452 + dyz : 0.000037 + dx2y2 : 0.000600 + dxy : 0.000345 + 1 H s : -0.025732 s : -0.025732 + pz : 0.004115 p : 0.003497 + px : -0.000440 + py : -0.000178 + 2 H s : 0.492098 s : 0.492098 + pz : 0.000461 p : 0.007926 + px : -0.000211 + py : 0.007676 + + + ******************************* + * LOEWDIN POPULATION ANALYSIS * + ******************************* + +----------------------------------------- +LOEWDIN ATOMIC CHARGES AND SPIN DENSITIES +----------------------------------------- + 0 O : 0.109697 0.591643 + 1 H : -0.093857 0.035942 + 2 H : -0.015840 0.372415 + +-------------------------------------------------- +LOEWDIN REDUCED ORBITAL CHARGES AND SPIN DENSITIES +-------------------------------------------------- +CHARGE + 0 O s : 3.544654 s : 3.544654 + pz : 1.166791 p : 4.275201 + px : 1.431378 + py : 1.677032 + dz2 : 0.017880 d : 0.070448 + dxz : 0.000258 + dyz : 0.000021 + dx2y2 : 0.049453 + dxy : 0.002836 + 1 H s : 0.676645 s : 0.676645 + pz : 0.068075 p : 0.417211 + px : 0.237323 + py : 0.111813 + 2 H s : 0.810175 s : 0.810175 + pz : 0.014538 p : 0.205665 + px : 0.022316 + py : 0.168811 + +SPIN + 0 O s : 0.027231 s : 0.027231 + pz : 0.465865 p : 0.544411 + px : 0.012810 + py : 0.065736 + dz2 : 0.005692 d : 0.020001 + dxz : 0.000103 + dyz : 0.000008 + dx2y2 : 0.012805 + dxy : 0.001392 + 1 H s : 0.001424 s : 0.001424 + pz : 0.027180 p : 0.034519 + px : 0.004003 + py : 0.003336 + 2 H s : 0.329931 s : 0.329931 + pz : 0.005804 p : 0.042484 + px : 0.000136 + py : 0.036543 + + + ***************************** + * MAYER POPULATION ANALYSIS * + ***************************** + + NA - Mulliken gross atomic population + ZA - Total nuclear charge + QA - Mulliken gross atomic charge + VA - Mayer's total valence + BVA - Mayer's bonded valence + FA - Mayer's free valence + + ATOM NA ZA QA VA BVA FA + 0 O 8.2100 8.0000 -0.2100 2.1782 0.9609 1.2172 + 1 H 0.7687 1.0000 0.2313 0.9268 0.8710 0.0558 + 2 H 1.0213 1.0000 -0.0213 0.9881 0.0763 0.9118 + + Mayer bond orders larger than 0.100000 +B( 0-O , 1-H ) : 0.8778 + +------------------ +MOLECULAR ORBITALS +------------------ + 0 1 2 3 4 5 + -20.65624 -1.20116 -0.79917 -0.57107 -0.34685 -0.05387 + 2.00000 2.00000 1.97280 1.91178 1.24968 0.83787 + -------- -------- -------- -------- -------- -------- + 0O 1s 1.001298 -0.000926 -0.001712 0.002895 -0.000000 -0.004351 + 0O 2s 0.001439 0.485334 -0.092484 -0.000804 -0.000000 -0.099170 + 0O 3s -0.006865 0.545582 0.032648 -0.003873 -0.000000 -0.189804 + 0O 4s -0.003235 0.070527 0.019653 -0.009888 -0.000000 -0.078183 + 0O 1pz -0.000000 0.000000 0.000000 0.000000 0.668357 -0.000000 + 0O 1px 0.000063 -0.172018 -0.506662 0.039902 0.000000 0.020490 + 0O 1py 0.000320 -0.052438 -0.051504 -0.574723 0.000000 -0.347180 + 0O 2pz 0.000000 0.000000 0.000000 0.000000 0.449251 -0.000000 + 0O 2px -0.002449 -0.125820 -0.236548 0.020931 0.000000 0.031178 + 0O 2py -0.000348 -0.029280 -0.041853 -0.406253 0.000000 -0.274378 + 0O 3pz -0.000000 0.000000 0.000000 0.000000 0.043672 -0.000000 + 0O 3px -0.001009 -0.000626 -0.025104 0.005215 0.000000 0.027759 + 0O 3py -0.000025 -0.002466 -0.008634 -0.055204 0.000000 -0.069993 + 0O 1dz2 -0.000195 0.000111 0.010915 0.001153 -0.000000 -0.002719 + 0O 1dxz -0.000000 0.000000 0.000000 0.000000 0.011551 -0.000000 + 0O 1dyz 0.000000 0.000000 -0.000000 0.000000 0.002050 0.000000 + 0O 1dx2y2 -0.000002 -0.001790 -0.019457 0.005800 -0.000000 -0.005181 + 0O 1dxy -0.000002 -0.001460 -0.001975 -0.008657 0.000000 -0.007980 + 0O 2dz2 0.000262 0.003066 -0.005810 0.008179 -0.000000 -0.005321 + 0O 2dxz 0.000000 -0.000000 0.000000 0.000000 0.017155 -0.000000 + 0O 2dyz 0.000000 0.000000 -0.000000 0.000000 0.006671 -0.000000 + 0O 2dx2y2 -0.000130 -0.014296 0.016441 0.011424 -0.000000 -0.000327 + 0O 2dxy 0.000067 -0.004384 -0.005122 -0.011903 0.000000 -0.007145 + 1H 1s -0.000343 0.020252 -0.443734 0.040224 -0.000000 0.008836 + 1H 2s 0.005277 -0.070947 -0.063616 -0.005953 0.000000 -0.002035 + 1H 3s 0.000552 -0.004416 0.000694 -0.007832 0.000000 -0.020153 + 1H 1pz -0.000000 0.000000 0.000000 0.000000 0.019515 -0.000000 + 1H 1px 0.000435 -0.017500 0.055906 -0.004528 0.000000 0.004455 + 1H 1py 0.000020 -0.001686 -0.002293 -0.019013 0.000000 -0.009529 + 1H 2pz -0.000000 0.000000 0.000000 0.000000 0.004431 -0.000000 + 1H 2px -0.002437 0.009142 -0.016090 0.008138 -0.000000 0.016766 + 1H 2py 0.000075 -0.001299 0.000276 -0.008581 0.000000 -0.005314 + 2H 1s 0.000226 0.023765 0.006340 -0.209169 0.000000 0.527406 + 2H 2s 0.000421 -0.018884 0.003714 -0.073845 0.000000 0.632402 + 2H 3s -0.000194 -0.001309 -0.003896 0.007481 0.000000 0.105414 + 2H 1pz -0.000000 0.000000 0.000000 0.000000 0.003660 -0.000000 + 2H 1px 0.000045 -0.000067 -0.004215 -0.002279 0.000000 0.000069 + 2H 1py -0.000246 -0.003995 -0.002834 0.010265 -0.000000 0.017422 + 2H 2pz -0.000000 0.000000 -0.000000 0.000000 0.002086 0.000000 + 2H 2px -0.000102 -0.001106 -0.004336 -0.000615 0.000000 0.012525 + 2H 2py -0.000226 0.006086 -0.004404 -0.027141 0.000000 0.036501 + 6 7 8 9 10 11 + 0.61855 0.05701 0.09192 0.18336 0.18697 0.23337 + 0.02787 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0O 1s -0.075298 -0.008139 -0.000403 0.012236 -0.000000 0.015934 + 0O 2s -0.305003 -0.011444 -0.008980 -0.045876 0.000000 0.023430 + 0O 3s -0.258312 0.090623 -0.013210 -0.341665 0.000000 -0.264065 + 0O 4s -0.149277 1.673750 1.030466 -1.553056 0.000000 -1.344260 + 0O 1pz 0.000000 0.000000 0.000000 -0.000000 -0.157279 0.000000 + 0O 1px -0.768791 -0.033760 -0.007935 0.044941 -0.000000 0.031740 + 0O 1py 0.023420 -0.044660 -0.049940 0.076271 -0.000000 -0.098376 + 0O 2pz -0.000000 0.000000 0.000000 -0.000000 -0.304800 0.000000 + 0O 2px -0.118091 0.095502 0.041641 0.049780 -0.000000 -0.158962 + 0O 2py 0.020836 -0.026254 -0.013009 0.077000 -0.000000 -0.061357 + 0O 3pz -0.000000 -0.000000 -0.000000 0.000000 1.322781 -0.000000 + 0O 3px -0.002600 0.576276 -0.019179 -1.362975 0.000000 -2.005384 + 0O 3py -0.003313 -0.048511 0.520034 -1.269171 0.000000 1.798316 + 0O 1dz2 0.015615 -0.000803 0.001316 -0.012947 0.000000 0.002731 + 0O 1dxz 0.000000 0.000000 0.000000 -0.000000 -0.011533 -0.000000 + 0O 1dyz 0.000000 0.000000 -0.000000 -0.000000 -0.003614 -0.000000 + 0O 1dx2y2 -0.034904 0.002535 -0.000830 0.000911 0.000000 0.021265 + 0O 1dxy 0.000555 -0.000163 -0.002155 0.005010 -0.000000 -0.001353 + 0O 2dz2 -0.006657 -0.023798 -0.023351 0.044447 -0.000000 -0.004309 + 0O 2dxz -0.000000 0.000000 -0.000000 0.000000 0.039289 0.000000 + 0O 2dyz -0.000000 0.000000 0.000000 0.000000 0.015809 0.000000 + 0O 2dx2y2 0.000654 0.023826 -0.016540 0.006210 -0.000000 -0.104748 + 0O 2dxy 0.010150 -0.005659 -0.002325 -0.023154 0.000000 0.000393 + 1H 1s 0.884679 0.058804 -0.021372 0.074658 -0.000000 0.127117 + 1H 2s 0.324875 -0.714096 -0.317811 1.515640 -0.000000 2.272970 + 1H 3s 0.008442 -2.430853 1.061612 0.023263 -0.000000 1.764909 + 1H 1pz -0.000000 -0.000000 0.000000 0.000000 0.009908 -0.000000 + 1H 1px -0.042837 0.012728 0.006059 -0.015410 0.000000 -0.037403 + 1H 1py 0.006986 -0.000801 -0.000901 -0.002304 0.000000 0.008784 + 1H 2pz -0.000000 -0.000000 0.000000 -0.000000 -0.238672 -0.000000 + 1H 2px -0.057680 0.338870 0.059304 -0.018127 0.000000 -0.377911 + 1H 2py 0.006220 0.012262 -0.053946 0.121242 -0.000000 -0.130118 + 2H 1s -0.056008 0.030567 0.114486 0.014104 -0.000000 0.001115 + 2H 2s -0.020021 -0.036396 0.144039 1.052779 -0.000000 -1.215868 + 2H 3s 0.007671 0.897484 -2.339479 -0.055845 0.000000 -1.422275 + 2H 1pz -0.000000 -0.000000 0.000000 0.000000 0.011029 -0.000000 + 2H 1px 0.006059 0.000473 0.003367 -0.005315 0.000000 -0.013343 + 2H 1py -0.002651 -0.000307 -0.011817 -0.005118 0.000000 0.013799 + 2H 2pz -0.000000 0.000000 0.000000 -0.000000 -0.104220 0.000000 + 2H 2px 0.004962 0.000629 -0.031298 0.077288 -0.000000 0.010843 + 2H 2py 0.003379 0.041803 0.283068 -0.156028 0.000000 0.355150 + 12 13 14 15 16 17 + 0.29126 0.34007 0.36968 0.38910 0.46710 0.50954 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0O 1s -0.008666 -0.000116 -0.000000 0.000000 -0.037618 -0.003349 + 0O 2s -0.093007 0.021447 -0.000000 0.000000 0.014107 -0.000891 + 0O 3s -0.017970 0.005659 0.000000 0.000000 1.208865 0.177135 + 0O 4s 6.303526 -1.674583 0.000000 -0.000000 0.717939 -0.496161 + 0O 1pz -0.000000 0.000000 -0.013349 -0.097686 0.000000 -0.000000 + 0O 1px 0.059240 -0.037321 0.000000 -0.000000 0.084851 0.007397 + 0O 1py 0.024611 -0.058884 -0.000000 0.000000 -0.031963 0.035697 + 0O 2pz 0.000000 -0.000000 -0.131431 -0.398639 0.000000 0.000000 + 0O 2px 0.505767 -0.182813 -0.000000 -0.000000 0.149097 0.006346 + 0O 2py 0.142158 -0.222655 0.000000 -0.000000 -0.234203 0.135964 + 0O 3pz -0.000000 0.000000 0.091998 -1.044168 0.000000 -0.000000 + 0O 3px 1.143689 -0.773026 0.000000 -0.000000 0.159854 -1.058211 + 0O 3py 0.938270 -0.774893 0.000000 -0.000000 -0.828480 0.905496 + 0O 1dz2 0.011647 -0.001944 -0.000000 -0.000000 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-2.262020 -0.213035 0.000000 -0.486469 0.000000 + 1H 2py 0.136120 0.345630 -0.232707 -0.000000 -0.503409 0.000000 + 2H 1s 0.306748 0.222825 -1.186522 -0.000000 -0.379520 0.000000 + 2H 2s 1.304059 -1.688305 4.456313 -0.000000 0.195153 -0.000000 + 2H 3s 1.051082 -0.383190 0.112089 -0.000000 -0.207914 0.000000 + 2H 1pz 0.000000 -0.000000 -0.000000 0.079691 -0.000000 -0.041960 + 2H 1px -0.000019 0.026807 0.025486 0.000000 0.078163 -0.000000 + 2H 1py 0.042216 0.038811 -0.072215 0.000000 0.001913 0.000000 + 2H 2pz -0.000000 -0.000000 -0.000000 -0.608827 0.000000 0.086204 + 2H 2px 0.109120 -0.450561 0.341125 -0.000000 -0.251650 0.000000 + 2H 2py -2.002251 1.037091 -1.539621 -0.000000 -0.194407 0.000000 + 24 25 26 27 28 29 + 1.13779 1.24617 1.37635 1.53859 1.70235 1.86912 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0O 1s -0.048625 -0.018847 -0.000000 -0.177284 0.279677 -0.103422 + 0O 2s -0.074682 0.058297 -0.000000 -0.453940 0.694840 -0.237726 + 0O 3s 0.678110 1.124563 0.000000 0.534567 -0.950075 0.465488 + 0O 4s 0.797978 2.746841 0.000000 -1.854161 -0.133203 0.290668 + 0O 1pz -0.000000 0.000000 -0.948609 0.000000 -0.000000 -0.000000 + 0O 1px -0.099324 -0.478460 -0.000000 0.262288 -0.341021 0.048290 + 0O 1py -0.231682 0.083476 0.000000 0.768709 0.409012 0.115826 + 0O 2pz -0.000000 -0.000000 1.426668 -0.000000 0.000000 0.000000 + 0O 2px 0.424401 1.573818 0.000000 -0.687800 0.875518 0.076828 + 0O 2py 0.349386 -0.258566 -0.000000 -1.419961 -0.708661 -0.105563 + 0O 3pz -0.000000 -0.000000 -0.099636 -0.000000 -0.000000 -0.000000 + 0O 3px 0.326314 0.385325 0.000000 -0.036556 0.130062 0.521321 + 0O 3py 0.120664 0.149511 0.000000 -0.347740 -0.212006 -0.383227 + 0O 1dz2 -0.024844 -0.023848 -0.000000 -0.010268 0.058192 -0.015017 + 0O 1dxz -0.000000 -0.000000 -0.000549 -0.000000 -0.000000 -0.000000 + 0O 1dyz 0.000000 0.000000 0.003257 -0.000000 0.000000 -0.000000 + 0O 1dx2y2 0.017101 0.039836 0.000000 0.048516 0.024136 -0.022511 + 0O 1dxy -0.012548 -0.000159 -0.000000 0.000612 0.025229 -0.048308 + 0O 2dz2 0.599923 0.060274 0.000000 0.554052 -0.241491 0.034079 + 0O 2dxz -0.000000 -0.000000 0.307519 0.000000 0.000000 0.000000 + 0O 2dyz -0.000000 -0.000000 0.060903 -0.000000 -0.000000 0.000000 + 0O 2dx2y2 0.113547 -0.735563 -0.000000 -0.353118 0.549785 0.193241 + 0O 2dxy 0.942305 -0.099657 0.000000 0.068315 -0.014689 0.164338 + 1H 1s 0.215818 0.123424 0.000000 0.848000 -0.797682 -0.061510 + 1H 2s -1.704146 -3.857623 -0.000000 -0.230951 -0.040341 -0.597385 + 1H 3s -0.183149 -0.196966 -0.000000 0.161826 -0.207229 -0.169070 + 1H 1pz -0.000000 -0.000000 0.016595 -0.000000 -0.000000 -0.000000 + 1H 1px 0.106656 0.286584 0.000000 0.053492 -0.097407 0.008210 + 1H 1py 0.009611 0.008979 -0.000000 -0.028182 -0.023282 -0.716116 + 1H 2pz 0.000000 0.000000 -0.542836 0.000000 0.000000 0.000000 + 1H 2px 0.688256 1.488297 0.000000 0.406084 -0.062140 0.142015 + 1H 2py -0.755719 -0.046298 -0.000000 0.120017 0.125236 0.595709 + 2H 1s 0.455654 -0.403412 -0.000000 0.086462 0.269054 0.030789 + 2H 2s 0.026062 0.480205 0.000000 1.489674 0.609606 0.169520 + 2H 3s 0.182674 -0.217585 -0.000000 0.207169 0.255943 0.111177 + 2H 1pz -0.000000 -0.000000 0.122178 -0.000000 -0.000000 -0.000000 + 2H 1px 0.097547 0.048506 0.000000 -0.161528 0.083869 0.906798 + 2H 1py 0.036243 -0.004026 0.000000 0.073566 0.581315 -0.106117 + 2H 2pz 0.000000 0.000000 -0.201707 0.000000 0.000000 0.000000 + 2H 2px -0.072122 0.024435 -0.000000 0.274159 -0.057812 -0.676318 + 2H 2py -0.264042 -0.347838 -0.000000 -0.838802 -0.879088 0.007335 + 30 31 32 33 34 35 + 1.87978 2.00105 2.13611 2.34368 2.60615 2.79535 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0O 1s 0.000000 0.000000 -0.114694 -0.472062 -0.126599 0.817675 + 0O 2s 0.000000 0.000000 -0.254143 -1.063888 -0.331302 1.617084 + 0O 3s -0.000000 0.000000 0.437071 1.555674 -0.584874 -4.643844 + 0O 4s -0.000000 -0.000000 0.248232 0.894527 -0.558372 -3.311130 + 0O 1pz 0.126709 0.063620 0.000000 -0.000000 0.000000 -0.000000 + 0O 1px -0.000000 -0.000000 0.180408 -0.570426 0.035333 -0.040100 + 0O 1py 0.000000 0.000000 -0.073319 0.127502 -0.448088 0.082018 + 0O 2pz -0.052562 -0.530080 0.000000 0.000000 -0.000000 0.000000 + 0O 2px 0.000000 0.000000 -0.452107 0.702885 -1.643959 -2.516926 + 0O 2py -0.000000 -0.000000 -0.049956 -0.464914 1.685717 -0.325904 + 0O 3pz 0.162161 0.192396 -0.000000 -0.000000 0.000000 0.000000 + 0O 3px 0.000000 0.000000 0.061206 0.159230 -0.400901 -1.009570 + 0O 3py -0.000000 -0.000000 0.173441 -0.111728 0.262420 -0.015859 + 0O 1dz2 0.000000 0.000000 0.005229 -0.003439 -0.057143 -0.197640 + 0O 1dxz -0.021364 0.070919 0.000000 -0.000000 0.000000 -0.000000 + 0O 1dyz 0.008648 -0.001186 -0.000000 -0.000000 -0.000000 -0.000000 + 0O 1dx2y2 -0.000000 -0.000000 0.051137 -0.006713 0.147916 0.234354 + 0O 1dxy -0.000000 -0.000000 0.041759 0.002640 -0.023698 -0.027406 + 0O 2dz2 -0.000000 -0.000000 0.009373 0.098245 -0.066567 0.759536 + 0O 2dxz 0.265640 -0.690893 0.000000 0.000000 -0.000000 -0.000000 + 0O 2dyz -0.202058 -0.062743 -0.000000 -0.000000 -0.000000 0.000000 + 0O 2dx2y2 0.000000 0.000000 -0.339197 0.284909 -1.460888 -0.921513 + 0O 2dxy 0.000000 0.000000 -0.852523 -0.102501 0.101810 -0.004769 + 1H 1s -0.000000 -0.000000 0.385713 -0.246132 1.395355 2.150136 + 1H 2s 0.000000 -0.000000 -0.205996 -1.632838 1.950701 4.739858 + 1H 3s -0.000000 -0.000000 0.021631 -0.304946 0.104924 0.494428 + 1H 1pz -0.419503 1.266882 -0.000000 -0.000000 0.000000 0.000000 + 1H 1px -0.000000 0.000000 0.103538 -1.033914 -0.628730 -0.984942 + 1H 1py -0.000000 -0.000000 1.040765 0.256841 -0.509134 0.137685 + 1H 2pz 0.058759 -0.161259 0.000000 -0.000000 0.000000 -0.000000 + 1H 2px -0.000000 0.000000 0.083945 1.207288 -0.566032 -1.507519 + 1H 2py 0.000000 0.000000 -0.063062 -0.053028 0.045131 0.053696 + 2H 1s 0.000000 0.000000 -0.086034 0.222609 -0.748542 0.030013 + 2H 2s 0.000000 0.000000 -0.446549 0.349125 -1.311398 0.339675 + 2H 3s 0.000000 0.000000 -0.002458 0.070721 0.023422 -0.179605 + 2H 1pz 1.082725 0.384285 0.000000 -0.000000 0.000000 -0.000000 + 2H 1px 0.000000 0.000000 0.680614 0.043508 -0.237984 0.184258 + 2H 1py 0.000000 0.000000 0.418644 -0.296206 1.173623 -0.397867 + 2H 2pz -0.477585 -0.155693 -0.000000 0.000000 -0.000000 -0.000000 + 2H 2px -0.000000 -0.000000 -0.153390 0.104279 -0.112595 -0.077427 + 2H 2py -0.000000 -0.000000 0.126243 -0.075347 0.468262 0.047841 + 36 37 38 39 40 + 3.57694 3.61570 3.62198 3.67963 4.02873 + 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- + 0O 1s -0.000000 0.000000 -0.036172 -0.005891 -0.297937 + 0O 2s -0.000000 0.000000 -0.064400 -0.001782 -0.534163 + 0O 3s 0.000000 -0.000000 0.336389 0.183436 2.407988 + 0O 4s 0.000000 0.000000 -0.421096 -0.469187 1.304563 + 0O 1pz -0.014526 0.025082 0.000000 0.000000 0.000000 + 0O 1px 0.000000 -0.000000 0.008175 -0.023977 0.180124 + 0O 1py -0.000000 -0.000000 0.081283 0.081000 -0.015055 + 0O 2pz 0.054593 -0.108616 -0.000000 -0.000000 -0.000000 + 0O 2px 0.000000 -0.000000 0.219908 0.327906 1.525186 + 0O 2py 0.000000 0.000000 -0.327495 -0.294875 0.038414 + 0O 3pz 0.117200 -0.214855 -0.000000 -0.000000 -0.000000 + 0O 3px 0.000000 -0.000000 0.002263 0.068079 0.192424 + 0O 3py 0.000000 0.000000 -0.448452 -0.125942 0.116455 + 0O 1dz2 0.000000 0.000000 -0.902893 -0.563937 -0.561275 + 0O 1dxz -0.040934 1.196227 0.000000 0.000000 0.000000 + 0O 1dyz -1.184362 -0.042239 -0.000000 -0.000000 0.000000 + 0O 1dx2y2 0.000000 0.000000 -0.425236 -0.369989 1.135766 + 0O 1dxy -0.000000 -0.000000 0.662602 -1.009095 -0.071345 + 0O 2dz2 -0.000000 -0.000000 0.505744 0.335466 -0.063926 + 0O 2dxz 0.025908 -0.694247 -0.000000 -0.000000 -0.000000 + 0O 2dyz 0.676980 0.028378 0.000000 0.000000 -0.000000 + 0O 2dx2y2 -0.000000 -0.000000 0.424555 0.444836 -0.068481 + 0O 2dxy 0.000000 0.000000 -0.425141 0.653306 0.061439 + 1H 1s -0.000000 0.000000 -0.219245 -0.256599 -1.462923 + 1H 2s -0.000000 0.000000 -0.224616 -0.336913 -1.974486 + 1H 3s 0.000000 0.000000 -0.094906 -0.034082 -0.066967 + 1H 1pz -0.004302 -0.135644 -0.000000 -0.000000 -0.000000 + 1H 1px 0.000000 -0.000000 0.090028 0.074430 1.109659 + 1H 1py -0.000000 -0.000000 -0.000610 0.130724 -0.038687 + 1H 2pz -0.040823 0.420139 0.000000 0.000000 0.000000 + 1H 2px -0.000000 -0.000000 0.213235 0.192398 0.736547 + 1H 2py -0.000000 -0.000000 0.229626 -0.373586 -0.071820 + 2H 1s -0.000000 -0.000000 0.130853 0.174551 -0.065704 + 2H 2s -0.000000 -0.000000 0.608460 0.760462 -0.083643 + 2H 3s -0.000000 -0.000000 0.144084 0.110021 -0.064693 + 2H 1pz -0.051623 -0.020343 -0.000000 -0.000000 0.000000 + 2H 1px -0.000000 -0.000000 0.066650 -0.075222 -0.087696 + 2H 1py 0.000000 0.000000 -0.032266 -0.065121 0.009282 + 2H 2pz -0.187699 0.000335 -0.000000 -0.000000 0.000000 + 2H 2px -0.000000 -0.000000 0.095974 0.083817 0.034216 + 2H 2py 0.000000 0.000000 -0.208115 -0.414514 -0.013400 + + + +------------------------------------------------------------- + Forming the transition density ... done in 0.0 sec +------------------------------------------------------------- +Memory for address arrays ... done +Make address arrays ... done +Memory for buffers ... done +Setting up spin-function prototypes ... (MAXOPEN=4) 2 4 6 done +Trivial cases - DOMO's ... done ( 0.0 MB) +Number of open shells ... 2 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Number of open shells ... 4 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Coupling container construction done +Memory for address arrays ... done +Make address arrays ... done +Memory for buffers ... done +Setting up spin-function prototypes ... (MAXOPEN=4) 0 2 4 6 done +Trivial cases - DOMO's ... done ( 0.0 MB) +Number of open shells ... 0 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Number of open shells ... 2 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Number of open shells ... 4 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Coupling container construction done + +-------------- +CASSCF TIMINGS +-------------- + +Total time ... 11.8 sec +Sum of individual times ... 11.3 sec ( 95.5%) + +Calculation of AO operators + F(Core) operator ... 0.1 sec ( 0.5%) + G(Act) operator ... 0.1 sec ( 0.9%) +Calculation of MO transformed quantities + J(MO) operators ... 2.3 sec ( 19.1%) + AO->MO one electron integrals ... 0.0 sec ( 0.0%) +Configuration interaction steps + CI-setup phase ... 0.2 sec ( 1.8%) + CI-solution phase ... 8.6 sec ( 72.5%) + Generation of densities ... 0.0 sec ( 0.2%) +Orbital improvement steps + Orbital gradient ... 0.0 sec ( 0.1%) + O(1) converger ... 0.0 sec ( 0.3%) +CPCM steps + Total CPCM time ... 0.0 sec ( 0.1%) +Properties ... 0.0 sec ( 0.1%) + SOC integral calculation ... 0.0 sec ( 0.0%) + SSC RMEs (incl. integrals) ... 0.0 sec ( 0.0%) + SOC RMEs ... 0.0 sec ( 0.0%) + +Maximum memory used throughout the entire CASSCF-calculation: 35.2 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +------------------------------------------------------------------------------ + ORCA PROPERTY INTEGRAL CALCULATIONS +------------------------------------------------------------------------------ + +GBWName ... ho-h_cas_aDZ_scanSA.gbw +Number of atoms ... 3 +Number of basis functions ... 47 +Max core memory ... 2000 MB + +Dipole integrals ... YES +Quadrupole integrals ... NO +Linear momentum integrals ... NO +Angular momentum integrals ... YES +Higher moments length integrals ... NO +Higher moments velocity integrals ... NO +Kinetic energy integrals ... NO +GIAO right hand sides ... NO +GIAO dipole derivative integrals ... NO +SOC integrals ... NO +EPR diamagnetic integrals (GIAO) ... NO +EPR gauge integrals ... NO +Field gradient integrals ... NO ( 0 nuclei) +Spin-dipole/Fermi contact integrals ... NO ( 0 nuclei) +Contact density integrals ... NO ( 0 nuclei) +Nucleus-orbit integrals ... NO ( 0 nuclei) +Geometric perturbations ... NO ( 3 nuclei) + +Choice of electric origin ... Center of mass +Position of electric origin ... ( -0.2767, -1.7278, -0.0080) +Choice of magnetic origin ... GIAO +Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) + +Calculating integrals ... Electric Dipole (Length) done ( 0.0 sec) +Calculating integrals ... Angular Momentum (ElOri) done ( 0.0 sec) + +Property integrals calculated in 0.0 sec + +Maximum memory used throughout the entire PROPINT-calculation: 3.7 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + ORCA-CASSCF +------------------------------------------------------------------------------- + +Setting up the integral package ... done + + +========================================== +CASSCF UV, CD spectra and dipole moments +========================================== + +---------------------------------------------------------------------------------------------------- + ABSORPTION SPECTRUM VIA TRANSITION ELECTRIC DIPOLE MOMENTS +---------------------------------------------------------------------------------------------------- + Transition Energy Energy Wavelength fosc(D2) D2 DX DY DZ + (eV) (cm-1) (nm) (au**2) (au) (au) (au) +---------------------------------------------------------------------------------------------------- + 0-1A -> 1-1A 3.035971 24486.8 408.4 0.000111918 0.00150 0.00000 0.00000 -0.03879 + +------------------------------------------------------------------------------------------ + CD SPECTRUM VIA TRANSITION ELECTRIC DIPOLE MOMENTS +------------------------------------------------------------------------------------------ + Transition Energy Energy Wavelength R MX MY MZ + (eV) (cm-1) (nm) (1e40*cgs) (au) (au) (au) +------------------------------------------------------------------------------------------ + 0-1A -> 1-1A 3.035971 24486.8 408.4 -0.00000 0.38029 0.02548 0.00000 +Calculating Transition_Moments ... + +-------------- +CASSCF TIMINGS +-------------- + +Total time ... 0.3 sec +Sum of individual times ... 0.2 sec ( 51.7%) + +Calculation of AO operators +Calculation of MO transformed quantities +Configuration interaction steps + CI-setup phase ... 0.2 sec ( 51.7%) +Orbital improvement steps + +Maximum memory used throughout the entire CASSCF-calculation: 35.3 MB + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -75.909150098824 +------------------------- -------------------- + + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) +Two-electron gradient (SHARK) ... done ( 0.0 sec) + +WARNING: THERE ARE 3 CONSTRAINED CARTESIAN COORDINATES + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 O : -0.020975806 0.021333300 0.000000000 + 2 H : 0.019385479 -0.002170926 -0.000000000 + 3 H : 0.001590326 -0.019162373 -0.000000000 + +Difference to translation invariance: + : 0.0000000000 0.0000000000 0.0000000000 + +Difference to rotation invariance: + : -0.0000000000 0.0000000000 -0.0000028383 + +Norm of the Cartesian gradient ... 0.0405626617 +RMS gradient ... 0.0135208872 +MAX gradient ... 0.0213332995 + +------- +TIMINGS +------- + +Total SCF gradient time .... 0.036 sec + +Densities .... 0.001 sec ( 3.4%) +One electron gradient .... 0.004 sec ( 11.5%) +Two electron gradient .... 0.019 sec ( 52.1%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 12.0 MB +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (2022 redundants) done +Validating the new internal coordinates .... (2022 redundants) done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 3 +Number of internal coordinates .... 6 +Current Energy .... -75.909150099 Eh +Current gradient norm .... 0.040562662 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.300 +Evaluating the initial hessian .... (Almloef) done +Projecting the Hessian .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.998097506 +Lowest eigenvalues of augmented Hessian: + -0.000856505 0.081803623 0.388305457 1000.000000000 1000.000000000 +Length of the computed step .... 0.061772758 +The final length of the internal step .... 0.061772758 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0252186230 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0124049932 RMS(Int)= 0.0252247565 +Imposing constraints: + Iter 0: RMS(Cart)= 0.0000225598 RMS(Int)= 0.0000343918 + Iter 5: RMS(Cart)= 0.0000000296 RMS(Int)= 0.0000000451 +CONVERGED +done +Storing new coordinates .... done + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + RMS gradient 0.0068447193 0.0001000000 NO + MAX gradient 0.0150661963 0.0003000000 NO + RMS step 0.0252186230 0.0020000000 NO + MAX step 0.0423486726 0.0040000000 NO + ........................................................ + Max(Bonds) 0.0224 Max(Angles) 0.87 + Max(Dihed) 0.00 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(H 1,O 0) 1.0050 0.017323 -0.0224 0.9825 + 2. B(H 2,O 0) 1.5200 -0.016797 -0.0000 1.5200 C + 3. B(H 2,H 1) 1.9525 -0.000785 -0.0216 1.9309 + 4. A(H 1,O 0,H 2) 99.27 0.001779 -0.54 98.73 + 5. A(O 0,H 1,H 2) 50.20 -0.007113 0.87 51.07 + 6. A(O 0,H 2,H 1) 30.53 0.005334 -0.33 30.20 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 6.971 %) +Internal coordinates : 0.000 s ( 0.474 %) +B/P matrices and projection : 0.000 s ( 3.181 %) +Hessian update/contruction : 0.001 s (50.660 %) +Making the step : 0.000 s ( 1.117 %) +Converting the step to Cartesian: 0.000 s ( 1.320 %) +Storing new data : 0.000 s (15.770 %) +Checking convergence : 0.000 s ( 0.000 %) +Final printing : 0.001 s (20.474 %) +Total time : 0.003 s + +Time for energy+gradient : 20.816 s +Time for complete geometry iter : 22.120 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 2 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + O -0.181681 -1.001343 -0.004254 + H 0.800856 -1.002903 -0.004254 + H -0.409743 0.501450 -0.004254 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 O 8.0000 0 15.999 -0.343327 -1.892264 -0.008039 + 1 H 1.0000 0 1.008 1.513398 -1.895212 -0.008039 + 2 H 1.0000 0 1.008 -0.774302 0.947604 -0.008039 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + H 1 0 0 0.982537767889 0.00000000 0.00000000 + H 1 2 0 1.519999974261 98.72026866 0.00000000 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + H 1 0 0 1.856727297545 0.00000000 0.00000000 + H 1 2 0 2.872383674921 98.72026866 0.00000000 + + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021, v3 2022-2024 +------------------------------------------------------------------------------ + + +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 3 +Number of basis functions ... 47 +Number of shells ... 25 +Maximum angular momentum ... 2 +Integral batch strategy ... SHARK/LIBINT Hybrid +RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) +Printlevel ... 1 +Contraction scheme used ... PARTIAL GENERAL contraction +Prescreening option ... SCHWARTZ + Thresh ... 2.500e-11 + Tcut ... 2.500e-12 + Tpresel ... 2.500e-12 +Coulomb Range Separation ... NOT USED +Exchange Range Separation ... NOT USED +Multipole approximations ... NOT USED +Finite Nucleus Model ... NOT USED +CABS basis ... NOT available +Auxiliary Coulomb fitting basis ... NOT available +Auxiliary J/K fitting basis ... NOT available +Auxiliary Correlation fitting basis ... NOT available +Auxiliary 'external' fitting basis ... NOT available + +Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 25 +Save PGC pre-screening integrals ... done ( 0.0 sec) Dimension = 25 +Calculate PGC overlap integrals ... done ( 0.0 sec) Dimension = 19 +Calculating pre-screening integrals (ORCA) ... done ( 0.1 sec) Dimension = 19 +Check shell pair data ... done ( 0.0 sec) +Shell pair information +Shell pair cut-off parameter TPreSel ... 2.5e-12 +Total number of shell pairs ... 325 +Shell pairs after pre-screening ... 325 +Total number of primitive shell pairs ... 505 +Primitive shell pairs kept ... 491 + la=0 lb=0: 136 shell pairs + la=1 lb=0: 112 shell pairs + la=1 lb=1: 28 shell pairs + la=2 lb=0: 32 shell pairs + la=2 lb=1: 14 shell pairs + la=2 lb=2: 3 shell pairs + +Calculating one electron integrals ... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 7.367847651510 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 3.150e-03 +Time for diagonalization ... 0.001 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.001 sec +Total time needed ... 0.005 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit +Diffuse basis detected: some atoms will have their outermost + angular grid increased by 1. + +Total number of grid points ... 13584 +Total number of batches ... 213 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4528 + +--------------------- +SHARK GRID GENERATION +--------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit +Diffuse basis detected: some atoms will have their outermost + angular grid increased by 1. +Steep s-basis detected: some atoms will have their radial + grid points doubled. + +Total number of grid points ... 20142 +Total number of batches ... 316 +Average number of points per batch ... 63 +Average number of grid points per atom ... 6714 +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 0.3 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 11.4 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +Occupation numbers will be reassigned to an Aufbau configuration + **** ENERGY FILE WAS UPDATED (ho-h_cas_aDZ_scanSA.en.tmp) **** +Finished Guess after 0.3 sec +Maximum memory used throughout the entire GUESS-calculation: 3.6 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + ORCA-CASSCF +------------------------------------------------------------------------------- + +Setting up the integral package ... Building the CAS space ... done (35 configurations for Mult=3) +Building the CAS space ... done (45 configurations for Mult=1) + +SYSTEM-SPECIFIC SETTINGS: +Number of active electrons ... 6 +Number of active orbitals ... 5 +Total number of electrons ... 10 +Total number of orbitals ... 41 + +Determined orbital ranges: + Internal 0 - 1 ( 2 orbitals) + Active 2 - 6 ( 5 orbitals) + External 7 - 40 ( 34 orbitals) +Number of rotation parameters ... 248 + +CI-STEP: +CI strategy ... General CI +Number of multiplicity blocks ... 2 +BLOCK 0 WEIGHT= 0.5000 + Multiplicity ... 3 + #(Configurations) ... 35 + #(CSFs) ... 45 + #(Roots) ... 1 + ROOT=0 WEIGHT= 0.500000 + +BLOCK 1 WEIGHT= 0.5000 + Multiplicity ... 1 + #(Configurations) ... 45 + #(CSFs) ... 50 + #(Roots) ... 2 + ROOT=0 WEIGHT= 0.250000 + ROOT=1 WEIGHT= 0.250000 + + PrintLevel ... 1 + N(GuessMat) ... 2048 + MaxDim(CI) ... 10 + MaxIter(CI) ... 64 + Energy Tolerance CI ... 2.50e-09 + Residual Tolerance CI ... 2.50e-09 + Shift(CI) ... 1.00e-04 + +INTEGRAL-TRANSFORMATION-STEP: + Algorithm ... EXACT + +ORBITAL-IMPROVEMENT-STEP: + Algorithm ... SuperCI(PT) + Default Parametrization ... CAYLEY + Act-Act rotations ... depends on algorithm used + + Note: SuperCI(PT) will ignore FreezeIE, FreezeAct and FreezeGrad. In general Default settings are encouraged. + In conjunction with ShiftUp, ShiftDn or GradScaling the performance of SuperCI(PT) is less optimal. + + MaxRot ... 2.00e-01 + Max. no of vectors (DIIS) ... 15 + DThresh (cut-off) metric ... 1.00e-06 + Switch step at gradient ... 3.00e-02 + Switch step at iteration ... 50 + Switch step to ... SuperCI(PT) + +SCF-SETTINGS: + Incremental ... on + RIJCOSX approximation ... off + RI-JK approximation ... off + AO integral handling ... DIRECT + Integral Neglect Thresh ... 2.50e-11 + Primitive cutoff TCut ... 2.50e-12 + Energy convergence tolerance ... 2.50e-08 + Orbital gradient convergence ... 2.50e-04 + Max. number of iterations ... 75 + + +FINAL ORBITALS: + Active Orbitals ... natural + Internal Orbitals ... canonical + External Orbitals ... canonical + +------------------ +CAS-SCF ITERATIONS +------------------ + + +MACRO-ITERATION 1: + --- Inactive Energy E0 = -63.77315641 Eh +CI-ITERATION 0: + -75.886964354 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.985673156 0.000000000000 ( 0.00) + -75.873508131 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + + <<<<<<<<<<<<<<<<<>>>>>>>>>>>>>>>>> + +BLOCK 0 MULT= 3 NROOTS= 1 +ROOT 0: E= -75.8869643541 Eh + 0.96793 [ 34]: 22110 + 0.01746 [ 29]: 21120 + 0.01047 [ 3]: 02112 + +BLOCK 1 MULT= 1 NROOTS= 2 +ROOT 0: E= -75.9856731561 Eh + 0.74784 [ 44]: 22200 + 0.20169 [ 38]: 21210 + 0.03432 [ 31]: 20220 + 0.00763 [ 7]: 02202 +ROOT 1: E= -75.8735081309 Eh 3.052 eV 24617.4 cm**-1 + 0.95343 [ 43]: 22110 + 0.03264 [ 36]: 21120 + 0.01036 [ 5]: 02112 + + <<<<<<<<<<<<<<<<<>>>>>>>>>>>>>>>>> + + E(CAS)= -75.908277499 Eh DE= 0.000000e+00 + --- Energy gap subspaces: Ext-Act = -0.588 Act-Int = 0.388 + N(occ)= 1.97492 1.91184 1.24970 0.83784 0.02571 + ||g|| = 3.164074e-01 Max(G)= -2.993206e-01 Rot=6,0 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.020714469 Max(X)(2,1) = 0.014862271 + --- SFit(Active Orbitals) + +MACRO-ITERATION 2: + --- Inactive Energy E0 = -63.78986685 Eh +CI-ITERATION 0: + -75.888348898 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.986677750 0.000000000000 ( 0.00) + -75.874798900 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.909543612 Eh DE= -1.266113e-03 + --- Energy gap subspaces: Ext-Act = -0.592 Act-Int = 0.400 + N(occ)= 1.97469 1.91174 1.24969 0.83794 0.02594 + ||g|| = 2.849792e-02 Max(G)= -1.460989e-02 Rot=6,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.008544443 Max(X)(2,1) = -0.005904902 + --- SFit(Active Orbitals) + +MACRO-ITERATION 3: + --- Inactive Energy E0 = -63.78106866 Eh +CI-ITERATION 0: + -75.888385710 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.986774981 0.000000000000 ( 0.00) + -75.874841202 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.909596901 Eh DE= -5.328904e-05 + --- Energy gap subspaces: Ext-Act = -0.592 Act-Int = 0.395 + N(occ)= 1.97474 1.91182 1.24969 0.83787 0.02589 + ||g|| = 1.499184e-02 Max(G)= -1.017091e-02 Rot=6,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.003793124 Max(X)(2,1) = -0.002742395 + --- SFit(Active Orbitals) + +MACRO-ITERATION 4: + --- Inactive Energy E0 = -63.77578703 Eh +CI-ITERATION 0: + -75.888406180 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.986804431 0.000000000000 ( 0.00) + -75.874859410 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.909619050 Eh DE= -2.214983e-05 + --- Energy gap subspaces: Ext-Act = -0.594 Act-Int = 0.392 + N(occ)= 1.97480 1.91185 1.24969 0.83784 0.02581 + ||g|| = 7.539626e-03 Max(G)= -5.050939e-03 Rot=6,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.003231742 Max(X)(2,1) = -0.002704850 + --- SFit(Active Orbitals) + +MACRO-ITERATION 5: + --- Inactive Energy E0 = -63.76673582 Eh +CI-ITERATION 0: + -75.888423445 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.986799124 0.000000000000 ( 0.00) + -75.874871879 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.909629474 Eh DE= -1.042314e-05 + --- Energy gap subspaces: Ext-Act = -0.598 Act-Int = 0.385 + N(occ)= 1.97493 1.91187 1.24969 0.83783 0.02568 + ||g|| = 2.687375e-03 Max(G)= -1.184353e-03 Rot=6,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.001835578 Max(X)(2,1) = -0.001629422 + --- SFit(Active Orbitals) + +MACRO-ITERATION 6: + --- Inactive Energy E0 = -63.76012955 Eh +CI-ITERATION 0: + -75.888426765 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.986793917 0.000000000000 ( 0.00) + -75.874876445 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.909630973 Eh DE= -1.499085e-06 + --- Energy gap subspaces: Ext-Act = -0.599 Act-Int = 0.380 + N(occ)= 1.97501 1.91187 1.24969 0.83783 0.02560 + ||g|| = 9.700195e-04 Max(G)= -6.171639e-04 Rot=6,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.000448065 Max(X)(2,1) = -0.000373491 + --- SFit(Active Orbitals) + +MACRO-ITERATION 7: + --- Inactive Energy E0 = -63.75858312 Eh +CI-ITERATION 0: + -75.888427570 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.986792716 0.000000000000 ( 0.00) + -75.874876562 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.909631105 Eh DE= -1.319519e-07 + --- Energy gap subspaces: Ext-Act = -0.600 Act-Int = 0.379 + N(occ)= 1.97502 1.91187 1.24969 0.83783 0.02559 + ||g|| = 2.574123e-04 Max(G)= -1.382111e-04 Rot=6,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.000160435 Max(X)(2,1) = -0.000103513 + --- SFit(Active Orbitals) + +MACRO-ITERATION 8: + --- Inactive Energy E0 = -63.75814158 Eh +CI-ITERATION 0: + -75.888427785 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.986792716 0.000000000000 ( 0.00) + -75.874876181 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.909631116 Eh DE= -1.168952e-08 + --- Energy gap subspaces: Ext-Act = -0.600 Act-Int = 0.379 + N(occ)= 1.97503 1.91187 1.24969 0.83783 0.02558 + ||g|| = 9.526279e-05 Max(G)= -5.661490e-05 Rot=6,1 + ---- THE CAS-SCF ENERGY HAS CONVERGED ---- + ---- THE CAS-SCF GRADIENT HAS CONVERGED ---- + --- FINALIZING ORBITALS --- + ---- DOING ONE FINAL ITERATION FOR PRINTING ---- + --- Canonicalize Internal Space + --- Canonicalize External Space + +MACRO-ITERATION 9: + --- Inactive Energy E0 = -63.75814158 Eh + --- All densities will be recomputed +CI-ITERATION 0: + -75.888427785 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.986792716 0.000000000000 ( 0.00) + -75.874876181 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.909631116 Eh DE= 2.607692e-11 + --- Energy gap subspaces: Ext-Act = -0.600 Act-Int = 0.379 + N(occ)= 1.97504 1.91188 1.24969 0.83783 0.02555 + ||g|| = 9.526279e-05 Max(G)= 5.659644e-05 Rot=6,1 +-------------- +CASSCF RESULTS +-------------- + +Final CASSCF energy : -75.909631116 Eh -2065.6061 eV + + +--------------------------------------------- +CAS-SCF STATES FOR BLOCK 0 MULT= 3 NROOTS= 1 +--------------------------------------------- + +ROOT 0: E= -75.8884277845 Eh + 0.96844 [ 34]: 22110 + 0.01697 [ 29]: 21120 + 0.01040 [ 3]: 02112 + + +--------------------------------------------- +CAS-SCF STATES FOR BLOCK 1 MULT= 1 NROOTS= 2 +--------------------------------------------- + +ROOT 0: E= -75.9867927155 Eh + 0.74626 [ 44]: 22200 + 0.20366 [ 38]: 21210 + 0.03411 [ 31]: 20220 + 0.00762 [ 7]: 02202 +ROOT 1: E= -75.8748761807 Eh 3.045 eV 24562.8 cm**-1 + 0.95406 [ 43]: 22110 + 0.03219 [ 36]: 21120 + 0.01030 [ 5]: 02112 + + +----------------------------- +SA-CASSCF TRANSITION ENERGIES +------------------------------ + +LOWEST ROOT (ROOT 0 ,MULT 1) = -75.986792716 Eh -2067.706 eV + +STATE ROOT MULT DE/a.u. DE/eV DE/cm**-1 + 1: 0 3 0.098365 2.677 21588.6 + 2: 1 1 0.111917 3.045 24562.8 + + +-------------- +DENSITY MATRIX +-------------- + + 0 1 2 3 4 + 0 1.975043 -0.000000 -0.000000 -0.000000 0.000000 + 1 -0.000000 1.911882 0.000000 -0.000000 -0.000000 + 2 -0.000000 0.000000 1.249691 0.000000 0.000000 + 3 -0.000000 -0.000000 0.000000 0.837833 -0.000000 + 4 0.000000 -0.000000 0.000000 -0.000000 0.025551 +Trace of the electron density: 6.000000 +Extracting Spin-Density from 2-RDM (MULT=3) ... done +Extracting Spin-Density from 2-RDM (MULT=1) ... done + +------------------- +SPIN-DENSITY MATRIX +------------------- + + 0 1 2 3 4 + 0 0.000191 -0.000055 -0.000000 0.001170 -0.019876 + 1 -0.000055 0.009405 -0.000000 0.064846 0.004358 + 2 -0.000000 -0.000000 0.499060 -0.000000 0.000000 + 3 0.001170 0.064846 -0.000000 0.490387 -0.003184 + 4 -0.019876 0.004358 0.000000 -0.003184 0.000957 +Trace of the spin density: 1.000000 + +----------------- +ENERGY COMPONENTS +----------------- + +One electron energy : -118.873336549 Eh -3234.7079 eV +Two electron energy : 35.595857781 Eh 968.6125 eV +Nuclear repulsion energy : 7.367847652 Eh 200.4893 eV + ---------------- + -75.909631116 + +Kinetic energy : 75.895306481 Eh 2065.2163 eV +Potential energy : -151.804937597 Eh -4130.8224 eV +Virial ratio : -2.000188742 + ---------------- + -75.909631116 + +Core energy : -63.758141577 Eh -1734.9472 eV + + +---------------------------- +LOEWDIN REDUCED ACTIVE MOs +---------------------------- + + 0 1 2 3 4 5 + -20.65473 -1.19635 -0.81747 -0.57199 -0.34768 -0.05416 + 2.00000 2.00000 1.97504 1.91188 1.24969 0.83783 + -------- -------- -------- -------- -------- -------- + 0 O s 99.4 72.2 2.6 0.1 0.0 5.2 + 0 O pz 0.0 0.0 0.0 0.0 93.0 0.0 + 0 O px 0.0 8.7 62.8 0.5 0.0 0.2 + 0 O py 0.0 0.8 0.6 77.5 0.0 19.3 + 1 H s 0.1 3.9 28.7 0.2 0.0 2.7 + 1 H pz 0.0 0.0 0.0 0.0 5.8 0.0 + 1 H px 0.4 8.8 2.6 0.1 0.0 0.4 + 1 H py 0.0 0.1 0.0 5.8 0.0 0.7 + 2 H s 0.0 1.7 0.1 14.4 0.0 59.3 + 2 H py 0.1 3.9 0.1 1.0 0.0 8.1 + + 6 7 8 9 10 11 + 0.65651 0.05672 0.09174 0.18338 0.18653 0.23327 + 0.02555 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 O s 6.4 0.5 1.4 2.5 0.0 1.4 + 0 O pz 0.0 0.0 0.0 0.0 92.3 0.0 + 0 O px 41.9 0.8 3.4 46.9 0.0 35.2 + 0 O py 0.0 4.7 0.5 38.9 0.0 40.2 + 0 O dx2y2 5.7 0.0 0.3 0.1 0.0 4.0 + 1 H s 32.9 90.9 0.5 2.0 0.0 4.7 + 1 H px 10.2 1.5 0.0 0.6 0.0 1.0 + 2 H s 0.3 1.0 92.6 2.9 0.0 5.0 + + +------------------------------------------------------------- + Forming the transition density ... done in 0.0 sec +------------------------------------------------------------- +Memory for address arrays ... done +Make address arrays ... done +Memory for buffers ... done +Setting up spin-function prototypes ... (MAXOPEN=4) 2 4 6 done +Trivial cases - DOMO's ... done ( 0.0 MB) +Number of open shells ... 2 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Number of open shells ... 4 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Coupling container construction done +Memory for address arrays ... done +Make address arrays ... done +Memory for buffers ... done +Setting up spin-function prototypes ... (MAXOPEN=4) 0 2 4 6 done +Trivial cases - DOMO's ... done ( 0.0 MB) +Number of open shells ... 0 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Number of open shells ... 2 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Number of open shells ... 4 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Coupling container construction done + +-------------- +CASSCF TIMINGS +-------------- + +Total time ... 5.2 sec +Sum of individual times ... 4.7 sec ( 90.3%) + +Calculation of AO operators + F(Core) operator ... 0.1 sec ( 1.2%) + G(Act) operator ... 0.1 sec ( 2.7%) +Calculation of MO transformed quantities + J(MO) operators ... 2.1 sec ( 40.9%) + AO->MO one electron integrals ... 0.0 sec ( 0.0%) +Configuration interaction steps + CI-setup phase ... 0.2 sec ( 3.5%) + CI-solution phase ... 2.1 sec ( 40.1%) + Generation of densities ... 0.0 sec ( 0.3%) +Orbital improvement steps + Orbital gradient ... 0.0 sec ( 0.1%) + O(1) converger ... 0.1 sec ( 1.2%) +CPCM steps + Total CPCM time ... 0.0 sec ( 0.1%) +Properties ... 0.0 sec ( 0.2%) + SOC integral calculation ... 0.0 sec ( 0.0%) + SSC RMEs (incl. integrals) ... 0.0 sec ( 0.0%) + SOC RMEs ... 0.0 sec ( 0.0%) + +Maximum memory used throughout the entire CASSCF-calculation: 35.4 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +------------------------------------------------------------------------------ + ORCA PROPERTY INTEGRAL CALCULATIONS +------------------------------------------------------------------------------ + +GBWName ... ho-h_cas_aDZ_scanSA.gbw +Number of atoms ... 3 +Number of basis functions ... 47 +Max core memory ... 2000 MB + +Dipole integrals ... YES +Quadrupole integrals ... NO +Linear momentum integrals ... NO +Angular momentum integrals ... YES +Higher moments length integrals ... NO +Higher moments velocity integrals ... NO +Kinetic energy integrals ... NO +GIAO right hand sides ... NO +GIAO dipole derivative integrals ... NO +SOC integrals ... NO +EPR diamagnetic integrals (GIAO) ... NO +EPR gauge integrals ... NO +Field gradient integrals ... NO ( 0 nuclei) +Spin-dipole/Fermi contact integrals ... NO ( 0 nuclei) +Contact density integrals ... NO ( 0 nuclei) +Nucleus-orbit integrals ... NO ( 0 nuclei) +Geometric perturbations ... NO ( 3 nuclei) + +Choice of electric origin ... Center of mass +Position of electric origin ... ( -0.2636, -1.7335, -0.0080) +Choice of magnetic origin ... GIAO +Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) + +Calculating integrals ... Electric Dipole (Length) done ( 0.0 sec) +Calculating integrals ... Angular Momentum (ElOri) done ( 0.0 sec) + +Property integrals calculated in 0.0 sec + +Maximum memory used throughout the entire PROPINT-calculation: 3.7 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + ORCA-CASSCF +------------------------------------------------------------------------------- + +Setting up the integral package ... done + + +========================================== +CASSCF UV, CD spectra and dipole moments +========================================== + +---------------------------------------------------------------------------------------------------- + ABSORPTION SPECTRUM VIA TRANSITION ELECTRIC DIPOLE MOMENTS +---------------------------------------------------------------------------------------------------- + Transition Energy Energy Wavelength fosc(D2) D2 DX DY DZ + (eV) (cm-1) (nm) (au**2) (au) (au) (au) +---------------------------------------------------------------------------------------------------- + 0-1A -> 1-1A 3.045404 24562.8 407.1 0.000113802 0.00153 0.00000 -0.00000 0.03905 + +------------------------------------------------------------------------------------------ + CD SPECTRUM VIA TRANSITION ELECTRIC DIPOLE MOMENTS +------------------------------------------------------------------------------------------ + Transition Energy Energy Wavelength R MX MY MZ + (eV) (cm-1) (nm) (1e40*cgs) (au) (au) (au) +------------------------------------------------------------------------------------------ + 0-1A -> 1-1A 3.045404 24562.8 407.1 0.00000 -0.37992 -0.03123 0.00000 +Calculating Transition_Moments ... + +-------------- +CASSCF TIMINGS +-------------- + +Total time ... 0.3 sec +Sum of individual times ... 0.1 sec ( 49.0%) + +Calculation of AO operators +Calculation of MO transformed quantities +Configuration interaction steps + CI-setup phase ... 0.1 sec ( 49.0%) +Orbital improvement steps + +Maximum memory used throughout the entire CASSCF-calculation: 35.4 MB + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -75.909631116298 +------------------------- -------------------- + + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) +Two-electron gradient (SHARK) ... done ( 0.0 sec) + +WARNING: THERE ARE 3 CONSTRAINED CARTESIAN COORDINATES + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 O : -0.003056985 0.021010207 0.000000000 + 2 H : 0.001247633 -0.001715129 0.000000000 + 3 H : 0.001809351 -0.019295077 0.000000000 + +Difference to translation invariance: + : -0.0000000000 0.0000000000 0.0000000000 + +Difference to rotation invariance: + : -0.0000000000 0.0000000000 -0.0000034668 + +Norm of the Cartesian gradient ... 0.0288243988 +RMS gradient ... 0.0096081329 +MAX gradient ... 0.0210102068 + +------- +TIMINGS +------- + +Total SCF gradient time .... 0.039 sec + +Densities .... 0.001 sec ( 3.6%) +One electron gradient .... 0.005 sec ( 11.7%) +Two electron gradient .... 0.019 sec ( 49.6%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 12.2 MB +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (2022 redundants) done +Validating the new internal coordinates .... (2022 redundants) done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 3 +Number of internal coordinates .... 6 +Current Energy .... -75.909631116 Eh +Current gradient norm .... 0.028824399 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.300 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.999694576 +Lowest eigenvalues of augmented Hessian: + -0.000042059 0.068818107 0.416699492 894.178885480 1000.000000000 +Length of the computed step .... 0.024720996 +The final length of the internal step .... 0.024720996 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0100923042 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0051599427 RMS(Int)= 0.0100939554 +Imposing constraints: + Iter 0: RMS(Cart)= 0.0000138916 RMS(Int)= 0.0000217382 + Iter 5: RMS(Cart)= 0.0000000200 RMS(Int)= 0.0000000313 +CONVERGED +done +Storing new coordinates .... done +The predicted energy change is .... -0.000021042 +Previously predicted energy change .... -0.000429886 +Actually observed energy change .... -0.000481017 +Ratio of predicted to observed change .... 1.118940782 +New trust radius .... 0.450000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0004810175 0.0000050000 NO + RMS gradient 0.0006946842 0.0001000000 NO + MAX gradient 0.0013348507 0.0003000000 NO + RMS step 0.0100923042 0.0020000000 NO + MAX step 0.0194564462 0.0040000000 NO + ........................................................ + Max(Bonds) 0.0103 Max(Angles) 0.66 + Max(Dihed) 0.00 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(H 1,O 0) 0.9825 0.002291 -0.0023 0.9802 + 2. B(H 2,O 0) 1.5200 -0.014920 -0.0000 1.5200 C + 3. B(H 2,H 1) 1.9310 -0.004015 -0.0103 1.9207 + 4. A(H 1,O 0,H 2) 98.72 0.005151 -0.66 98.06 + 5. A(O 0,H 1,H 2) 51.08 -0.006050 0.49 51.58 + 6. A(O 0,H 2,H 1) 30.20 0.000899 0.16 30.36 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 6.176 %) +Internal coordinates : 0.000 s ( 0.408 %) +B/P matrices and projection : 0.000 s ( 2.884 %) +Hessian update/contruction : 0.002 s (52.884 %) +Making the step : 0.000 s ( 1.191 %) +Converting the step to Cartesian: 0.000 s ( 1.066 %) +Storing new data : 0.001 s (15.893 %) +Checking convergence : 0.000 s ( 0.282 %) +Final printing : 0.001 s (19.185 %) +Total time : 0.003 s + +Time for energy+gradient : 13.925 s +Time for complete geometry iter : 15.226 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 3 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + O -0.182436 -1.004341 -0.004254 + H 0.797792 -0.997594 -0.004254 + H -0.405924 0.499139 -0.004254 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 O 8.0000 0 15.999 -0.344754 -1.897930 -0.008039 + 1 H 1.0000 0 1.008 1.507608 -1.885179 -0.008039 + 2 H 1.0000 0 1.008 -0.767086 0.943236 -0.008039 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + H 1 0 0 0.980250794978 0.00000000 0.00000000 + H 1 2 0 1.519999981556 98.06056053 0.00000000 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + H 1 0 0 1.852405545068 0.00000000 0.00000000 + H 1 2 0 2.872383688706 98.06056053 0.00000000 + + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021, v3 2022-2024 +------------------------------------------------------------------------------ + + +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 3 +Number of basis functions ... 47 +Number of shells ... 25 +Maximum angular momentum ... 2 +Integral batch strategy ... SHARK/LIBINT Hybrid +RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) +Printlevel ... 1 +Contraction scheme used ... PARTIAL GENERAL contraction +Prescreening option ... SCHWARTZ + Thresh ... 2.500e-11 + Tcut ... 2.500e-12 + Tpresel ... 2.500e-12 +Coulomb Range Separation ... NOT USED +Exchange Range Separation ... NOT USED +Multipole approximations ... NOT USED +Finite Nucleus Model ... NOT USED +CABS basis ... NOT available +Auxiliary Coulomb fitting basis ... NOT available +Auxiliary J/K fitting basis ... NOT available +Auxiliary Correlation fitting basis ... NOT available +Auxiliary 'external' fitting basis ... NOT available + +Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 25 +Save PGC pre-screening integrals ... done ( 0.0 sec) Dimension = 25 +Calculate PGC overlap integrals ... done ( 0.0 sec) Dimension = 19 +Calculating pre-screening integrals (ORCA) ... done ( 0.1 sec) Dimension = 19 +Check shell pair data ... done ( 0.0 sec) +Shell pair information +Shell pair cut-off parameter TPreSel ... 2.5e-12 +Total number of shell pairs ... 325 +Shell pairs after pre-screening ... 325 +Total number of primitive shell pairs ... 505 +Primitive shell pairs kept ... 491 + la=0 lb=0: 136 shell pairs + la=1 lb=0: 112 shell pairs + la=1 lb=1: 28 shell pairs + la=2 lb=0: 32 shell pairs + la=2 lb=1: 14 shell pairs + la=2 lb=2: 3 shell pairs + +Calculating one electron integrals ... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 7.379362685365 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 3.134e-03 +Time for diagonalization ... 0.000 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.001 sec +Total time needed ... 0.005 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit +Diffuse basis detected: some atoms will have their outermost + angular grid increased by 1. + +Total number of grid points ... 13586 +Total number of batches ... 214 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4529 + +--------------------- +SHARK GRID GENERATION +--------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit +Diffuse basis detected: some atoms will have their outermost + angular grid increased by 1. +Steep s-basis detected: some atoms will have their radial + grid points doubled. + +Total number of grid points ... 20144 +Total number of batches ... 316 +Average number of points per batch ... 63 +Average number of grid points per atom ... 6715 +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 0.3 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 11.4 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +Occupation numbers will be reassigned to an Aufbau configuration + **** ENERGY FILE WAS UPDATED (ho-h_cas_aDZ_scanSA.en.tmp) **** +Finished Guess after 0.3 sec +Maximum memory used throughout the entire GUESS-calculation: 3.6 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + ORCA-CASSCF +------------------------------------------------------------------------------- + +Setting up the integral package ... Building the CAS space ... done (35 configurations for Mult=3) +Building the CAS space ... done (45 configurations for Mult=1) + +SYSTEM-SPECIFIC SETTINGS: +Number of active electrons ... 6 +Number of active orbitals ... 5 +Total number of electrons ... 10 +Total number of orbitals ... 41 + +Determined orbital ranges: + Internal 0 - 1 ( 2 orbitals) + Active 2 - 6 ( 5 orbitals) + External 7 - 40 ( 34 orbitals) +Number of rotation parameters ... 248 + +CI-STEP: +CI strategy ... General CI +Number of multiplicity blocks ... 2 +BLOCK 0 WEIGHT= 0.5000 + Multiplicity ... 3 + #(Configurations) ... 35 + #(CSFs) ... 45 + #(Roots) ... 1 + ROOT=0 WEIGHT= 0.500000 + +BLOCK 1 WEIGHT= 0.5000 + Multiplicity ... 1 + #(Configurations) ... 45 + #(CSFs) ... 50 + #(Roots) ... 2 + ROOT=0 WEIGHT= 0.250000 + ROOT=1 WEIGHT= 0.250000 + + PrintLevel ... 1 + N(GuessMat) ... 2048 + MaxDim(CI) ... 10 + MaxIter(CI) ... 64 + Energy Tolerance CI ... 2.50e-09 + Residual Tolerance CI ... 2.50e-09 + Shift(CI) ... 1.00e-04 + +INTEGRAL-TRANSFORMATION-STEP: + Algorithm ... EXACT + +ORBITAL-IMPROVEMENT-STEP: + Algorithm ... SuperCI(PT) + Default Parametrization ... CAYLEY + Act-Act rotations ... depends on algorithm used + + Note: SuperCI(PT) will ignore FreezeIE, FreezeAct and FreezeGrad. In general Default settings are encouraged. + In conjunction with ShiftUp, ShiftDn or GradScaling the performance of SuperCI(PT) is less optimal. + + MaxRot ... 2.00e-01 + Max. no of vectors (DIIS) ... 15 + DThresh (cut-off) metric ... 1.00e-06 + Switch step at gradient ... 3.00e-02 + Switch step at iteration ... 50 + Switch step to ... SuperCI(PT) + +SCF-SETTINGS: + Incremental ... on + RIJCOSX approximation ... off + RI-JK approximation ... off + AO integral handling ... DIRECT + Integral Neglect Thresh ... 2.50e-11 + Primitive cutoff TCut ... 2.50e-12 + Energy convergence tolerance ... 2.50e-08 + Orbital gradient convergence ... 2.50e-04 + Max. number of iterations ... 75 + + +FINAL ORBITALS: + Active Orbitals ... natural + Internal Orbitals ... canonical + External Orbitals ... canonical + +------------------ +CAS-SCF ITERATIONS +------------------ + + +MACRO-ITERATION 1: + --- Inactive Energy E0 = -63.74976652 Eh +CI-ITERATION 0: + -75.888394845 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.986963521 0.000000000000 ( 0.00) + -75.874842213 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + + <<<<<<<<<<<<<<<<<>>>>>>>>>>>>>>>>> + +BLOCK 0 MULT= 3 NROOTS= 1 +ROOT 0: E= -75.8883948449 Eh + 0.96858 [ 34]: 22110 + 0.01694 [ 29]: 21120 + 0.01032 [ 3]: 02112 + +BLOCK 1 MULT= 1 NROOTS= 2 +ROOT 0: E= -75.9869635206 Eh + 0.74643 [ 44]: 22200 + 0.20365 [ 38]: 21210 + 0.03407 [ 31]: 20220 + 0.00755 [ 7]: 02202 +ROOT 1: E= -75.8748422129 Eh 3.051 eV 24607.8 cm**-1 + 0.95420 [ 43]: 22110 + 0.03213 [ 36]: 21120 + 0.01022 [ 5]: 02112 + + <<<<<<<<<<<<<<<<<>>>>>>>>>>>>>>>>> + + E(CAS)= -75.909648856 Eh DE= 0.000000e+00 + --- Energy gap subspaces: Ext-Act = -0.602 Act-Int = 0.377 + N(occ)= 1.97525 1.91193 1.24969 0.83778 0.02535 + ||g|| = 3.353266e-02 Max(G)= 3.102148e-02 Rot=6,0 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.002292938 Max(X)(2,1) = 0.001366511 + --- SFit(Active Orbitals) + +MACRO-ITERATION 2: + --- Inactive Energy E0 = -63.75149636 Eh +CI-ITERATION 0: + -75.888414938 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.986966811 0.000000000000 ( 0.00) + -75.874862705 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.909664848 Eh DE= -1.599226e-05 + --- Energy gap subspaces: Ext-Act = -0.603 Act-Int = 0.378 + N(occ)= 1.97522 1.91194 1.24969 0.83777 0.02538 + ||g|| = 2.978308e-03 Max(G)= 1.060553e-03 Rot=6,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.000909858 Max(X)(2,1) = -0.000388694 + --- SFit(Active Orbitals) + +MACRO-ITERATION 3: + --- Inactive Energy E0 = -63.75082706 Eh +CI-ITERATION 0: + -75.888411595 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.986977865 0.000000000000 ( 0.00) + -75.874861062 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.909665529 Eh DE= -6.810277e-07 + --- Energy gap subspaces: Ext-Act = -0.603 Act-Int = 0.378 + N(occ)= 1.97523 1.91195 1.24969 0.83776 0.02537 + ||g|| = 1.291456e-03 Max(G)= 7.204210e-04 Rot=6,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.000417292 Max(X)(27,6) = 0.000146757 + --- SFit(Active Orbitals) + +MACRO-ITERATION 4: + --- Inactive Energy E0 = -63.75047857 Eh +CI-ITERATION 0: + -75.888410161 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.986983546 0.000000000000 ( 0.00) + -75.874859149 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.909665754 Eh DE= -2.250510e-07 + --- Energy gap subspaces: Ext-Act = -0.603 Act-Int = 0.378 + N(occ)= 1.97523 1.91196 1.24969 0.83776 0.02536 + ||g|| = 3.819452e-04 Max(G)= 2.245714e-04 Rot=6,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.000219295 Max(X)(2,1) = -0.000151249 + --- SFit(Active Orbitals) + +MACRO-ITERATION 5: + --- Inactive Energy E0 = -63.75012159 Eh +CI-ITERATION 0: + -75.888410443 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.986983709 0.000000000000 ( 0.00) + -75.874858541 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.909665784 Eh DE= -2.992650e-08 + --- Energy gap subspaces: Ext-Act = -0.603 Act-Int = 0.377 + N(occ)= 1.97524 1.91196 1.24969 0.83776 0.02536 + ||g|| = 1.625299e-04 Max(G)= 8.098555e-05 Rot=6,1 + ---- THE CAS-SCF GRADIENT HAS CONVERGED ---- + --- FINALIZING ORBITALS --- + ---- DOING ONE FINAL ITERATION FOR PRINTING ---- + --- Canonicalize Internal Space + --- Canonicalize External Space + +MACRO-ITERATION 6: + --- Inactive Energy E0 = -63.75012159 Eh + --- All densities will be recomputed +CI-ITERATION 0: + -75.888410443 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.986983709 0.000000000000 ( 0.00) + -75.874858541 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.909665784 Eh DE= 1.247713e-11 + --- Energy gap subspaces: Ext-Act = -0.603 Act-Int = 0.377 + N(occ)= 1.97524 1.91196 1.24969 0.83776 0.02535 + ||g|| = 1.625300e-04 Max(G)= -8.100300e-05 Rot=6,1 +-------------- +CASSCF RESULTS +-------------- + +Final CASSCF energy : -75.909665784 Eh -2065.6070 eV + + +--------------------------------------------- +CAS-SCF STATES FOR BLOCK 0 MULT= 3 NROOTS= 1 +--------------------------------------------- + +ROOT 0: E= -75.8884104432 Eh + 0.96857 [ 34]: 22110 + 0.01695 [ 29]: 21120 + 0.01032 [ 3]: 02112 + + +--------------------------------------------- +CAS-SCF STATES FOR BLOCK 1 MULT= 1 NROOTS= 2 +--------------------------------------------- + +ROOT 0: E= -75.9869837091 Eh + 0.74661 [ 44]: 22200 + 0.20341 [ 38]: 21210 + 0.03412 [ 31]: 20220 + 0.00756 [ 7]: 02202 +ROOT 1: E= -75.8748585407 Eh 3.051 eV 24608.6 cm**-1 + 0.95419 [ 43]: 22110 + 0.03217 [ 36]: 21120 + 0.01022 [ 5]: 02112 + + +----------------------------- +SA-CASSCF TRANSITION ENERGIES +------------------------------ + +LOWEST ROOT (ROOT 0 ,MULT 1) = -75.986983709 Eh -2067.711 eV + +STATE ROOT MULT DE/a.u. DE/eV DE/cm**-1 + 1: 0 3 0.098573 2.682 21634.3 + 2: 1 1 0.112125 3.051 24608.6 + + +-------------- +DENSITY MATRIX +-------------- + + 0 1 2 3 4 + 0 1.975237 0.000000 -0.000000 0.000000 0.000000 + 1 0.000000 1.911963 0.000000 -0.000000 0.000000 + 2 -0.000000 0.000000 1.249692 -0.000000 -0.000000 + 3 0.000000 -0.000000 -0.000000 0.837757 0.000000 + 4 0.000000 0.000000 -0.000000 0.000000 0.025351 +Trace of the electron density: 6.000000 +Extracting Spin-Density from 2-RDM (MULT=3) ... done +Extracting Spin-Density from 2-RDM (MULT=1) ... done + +------------------- +SPIN-DENSITY MATRIX +------------------- + + 0 1 2 3 4 + 0 0.000186 0.000056 -0.000000 -0.001160 -0.019799 + 1 0.000056 0.009397 -0.000000 0.064802 -0.004365 + 2 -0.000000 -0.000000 0.499071 0.000000 -0.000000 + 3 -0.001160 0.064802 0.000000 0.490395 0.003217 + 4 -0.019799 -0.004365 -0.000000 0.003217 0.000950 +Trace of the spin density: 1.000000 + +----------------- +ENERGY COMPONENTS +----------------- + +One electron energy : -118.893303586 Eh -3235.2513 eV +Two electron energy : 35.604275116 Eh 968.8416 eV +Nuclear repulsion energy : 7.379362685 Eh 200.8027 eV + ---------------- + -75.909665784 + +Kinetic energy : 75.899224363 Eh 2065.3229 eV +Potential energy : -151.808890147 Eh -4130.9299 eV +Virial ratio : -2.000137570 + ---------------- + -75.909665784 + +Core energy : -63.750121589 Eh -1734.7290 eV + + +---------------------------- +LOEWDIN REDUCED ACTIVE MOs +---------------------------- + + 0 1 2 3 4 5 + -20.65464 -1.19639 -0.81899 -0.57209 -0.34781 -0.05431 + 2.00000 2.00000 1.97524 1.91196 1.24969 0.83776 + -------- -------- -------- -------- -------- -------- + 0 O s 99.4 72.1 2.6 0.1 0.0 5.1 + 0 O pz 0.0 0.0 0.0 0.0 93.0 0.0 + 0 O px 0.0 8.7 62.7 0.6 0.0 0.2 + 0 O py 0.0 0.8 0.7 77.4 0.0 19.3 + 1 H s 0.1 3.9 28.7 0.2 0.0 2.8 + 1 H pz 0.0 0.0 0.0 0.0 5.8 0.0 + 1 H px 0.4 8.8 2.6 0.1 0.0 0.4 + 1 H py 0.0 0.1 0.0 5.9 0.0 0.7 + 2 H s 0.0 1.7 0.1 14.4 0.0 59.2 + 2 H py 0.1 3.9 0.1 1.0 0.0 8.1 + + 6 7 8 9 10 11 + 0.66016 0.05674 0.09167 0.18347 0.18651 0.23326 + 0.02535 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 O s 6.4 0.5 1.5 2.5 0.0 1.4 + 0 O pz 0.0 0.0 0.0 0.0 92.3 0.0 + 0 O px 41.9 0.8 3.5 46.9 0.0 35.2 + 0 O py 0.0 4.8 0.5 38.8 0.0 40.3 + 0 O dx2y2 5.7 0.0 0.3 0.1 0.0 4.0 + 1 H s 32.8 90.9 0.5 2.0 0.0 4.7 + 1 H px 10.3 1.5 0.0 0.6 0.0 0.9 + 2 H s 0.3 1.0 92.5 2.9 0.0 5.1 + + +------------------------------------------------------------- + Forming the transition density ... done in 0.0 sec +------------------------------------------------------------- +Memory for address arrays ... done +Make address arrays ... done +Memory for buffers ... done +Setting up spin-function prototypes ... (MAXOPEN=4) 2 4 6 done +Trivial cases - DOMO's ... done ( 0.0 MB) +Number of open shells ... 2 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Number of open shells ... 4 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Coupling container construction done +Memory for address arrays ... done +Make address arrays ... done +Memory for buffers ... done +Setting up spin-function prototypes ... (MAXOPEN=4) 0 2 4 6 done +Trivial cases - DOMO's ... done ( 0.0 MB) +Number of open shells ... 0 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Number of open shells ... 2 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Number of open shells ... 4 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Coupling container construction done + +-------------- +CASSCF TIMINGS +-------------- + +Total time ... 5.1 sec +Sum of individual times ... 4.5 sec ( 88.3%) + +Calculation of AO operators + F(Core) operator ... 0.0 sec ( 0.8%) + G(Act) operator ... 0.1 sec ( 1.2%) +Calculation of MO transformed quantities + J(MO) operators ... 1.5 sec ( 29.4%) + AO->MO one electron integrals ... 0.0 sec ( 0.0%) +Configuration interaction steps + CI-setup phase ... 0.2 sec ( 3.8%) + CI-solution phase ... 2.6 sec ( 52.1%) + Generation of densities ... 0.0 sec ( 0.2%) +Orbital improvement steps + Orbital gradient ... 0.0 sec ( 0.1%) + O(1) converger ... 0.0 sec ( 0.5%) +CPCM steps + Total CPCM time ... 0.0 sec ( 0.1%) +Properties ... 0.0 sec ( 0.1%) + SOC integral calculation ... 0.0 sec ( 0.0%) + SSC RMEs (incl. integrals) ... 0.0 sec ( 0.0%) + SOC RMEs ... 0.0 sec ( 0.0%) + +Maximum memory used throughout the entire CASSCF-calculation: 35.6 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +------------------------------------------------------------------------------ + ORCA PROPERTY INTEGRAL CALCULATIONS +------------------------------------------------------------------------------ + +GBWName ... ho-h_cas_aDZ_scanSA.gbw +Number of atoms ... 3 +Number of basis functions ... 47 +Max core memory ... 2000 MB + +Dipole integrals ... YES +Quadrupole integrals ... NO +Linear momentum integrals ... NO +Angular momentum integrals ... YES +Higher moments length integrals ... NO +Higher moments velocity integrals ... NO +Kinetic energy integrals ... NO +GIAO right hand sides ... NO +GIAO dipole derivative integrals ... NO +SOC integrals ... NO +EPR diamagnetic integrals (GIAO) ... NO +EPR gauge integrals ... NO +Field gradient integrals ... NO ( 0 nuclei) +Spin-dipole/Fermi contact integrals ... NO ( 0 nuclei) +Contact density integrals ... NO ( 0 nuclei) +Nucleus-orbit integrals ... NO ( 0 nuclei) +Geometric perturbations ... NO ( 3 nuclei) + +Choice of electric origin ... Center of mass +Position of electric origin ... ( -0.2647, -1.7382, -0.0080) +Choice of magnetic origin ... GIAO +Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) + +Calculating integrals ... Electric Dipole (Length) done ( 0.0 sec) +Calculating integrals ... Angular Momentum (ElOri) done ( 0.0 sec) + +Property integrals calculated in 0.0 sec + +Maximum memory used throughout the entire PROPINT-calculation: 3.7 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + ORCA-CASSCF +------------------------------------------------------------------------------- + +Setting up the integral package ... done + + +========================================== +CASSCF UV, CD spectra and dipole moments +========================================== + +---------------------------------------------------------------------------------------------------- + ABSORPTION SPECTRUM VIA TRANSITION ELECTRIC DIPOLE MOMENTS +---------------------------------------------------------------------------------------------------- + Transition Energy Energy Wavelength fosc(D2) D2 DX DY DZ + (eV) (cm-1) (nm) (au**2) (au) (au) (au) +---------------------------------------------------------------------------------------------------- + 0-1A -> 1-1A 3.051081 24608.6 406.4 0.000118071 0.00158 -0.00000 0.00000 -0.03974 + +------------------------------------------------------------------------------------------ + CD SPECTRUM VIA TRANSITION ELECTRIC DIPOLE MOMENTS +------------------------------------------------------------------------------------------ + Transition Energy Energy Wavelength R MX MY MZ + (eV) (cm-1) (nm) (1e40*cgs) (au) (au) (au) +------------------------------------------------------------------------------------------ + 0-1A -> 1-1A 3.051081 24608.6 406.4 -0.00000 0.37981 0.03351 0.00000 +Calculating Transition_Moments ... + +-------------- +CASSCF TIMINGS +-------------- + +Total time ... 0.3 sec +Sum of individual times ... 0.1 sec ( 48.3%) + +Calculation of AO operators +Calculation of MO transformed quantities +Configuration interaction steps + CI-setup phase ... 0.1 sec ( 48.3%) +Orbital improvement steps + +Maximum memory used throughout the entire CASSCF-calculation: 35.6 MB + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -75.909665784073 +------------------------- -------------------- + + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) +Two-electron gradient (SHARK) ... done ( 0.0 sec) + +WARNING: THERE ARE 3 CONSTRAINED CARTESIAN COORDINATES + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 O : -0.001147751 0.020760355 0.000000000 + 2 H : -0.000791018 -0.001435468 -0.000000000 + 3 H : 0.001938769 -0.019324887 -0.000000000 + +Difference to translation invariance: + : 0.0000000000 0.0000000000 0.0000000000 + +Difference to rotation invariance: + : -0.0000000000 0.0000000000 0.0000042307 + +Norm of the Cartesian gradient ... 0.0284992289 +RMS gradient ... 0.0094997430 +MAX gradient ... 0.0207603553 + +------- +TIMINGS +------- + +Total SCF gradient time .... 0.027 sec + +Densities .... 0.002 sec ( 7.1%) +One electron gradient .... 0.004 sec ( 15.2%) +Two electron gradient .... 0.019 sec ( 70.7%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 12.4 MB +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (2022 redundants) done +Validating the new internal coordinates .... (2022 redundants) done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 3 +Number of internal coordinates .... 6 +Current Energy .... -75.909665784 Eh +Current gradient norm .... 0.028499229 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.450 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.997253602 +Lowest eigenvalues of augmented Hessian: + -0.000097837 0.017100276 0.602339638 439.476420591 994.266792835 +Length of the computed step .... 0.074266460 +The final length of the internal step .... 0.074266460 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0303191552 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0157815539 RMS(Int)= 0.0303225672 +Imposing constraints: + Iter 0: RMS(Cart)= 0.0000185546 RMS(Int)= 0.0000290680 + Iter 5: RMS(Cart)= 0.0000000268 RMS(Int)= 0.0000000420 +CONVERGED +done +Storing new coordinates .... done +The predicted energy change is .... -0.000049188 +Previously predicted energy change .... -0.000021042 +Actually observed energy change .... -0.000034668 +Ratio of predicted to observed change .... 1.647530502 +New trust radius .... 0.300000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0000346678 0.0000050000 NO + RMS gradient 0.0007939528 0.0001000000 NO + MAX gradient 0.0012394696 0.0003000000 NO + RMS step 0.0303191552 0.0020000000 NO + MAX step 0.0568666405 0.0040000000 NO + ........................................................ + Max(Bonds) 0.0301 Max(Angles) 2.17 + Max(Dihed) 0.00 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(H 1,O 0) 0.9803 0.000628 -0.0017 0.9786 + 2. B(H 2,O 0) 1.5200 -0.014646 0.0000 1.5200 C + 3. B(H 2,H 1) 1.9207 -0.004491 -0.0301 1.8906 + 4. A(H 1,O 0,H 2) 98.06 0.005344 -2.17 95.89 + 5. A(O 0,H 1,H 2) 51.59 -0.005824 1.52 53.11 + 6. A(O 0,H 2,H 1) 30.35 0.000480 0.65 31.01 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 7.273 %) +Internal coordinates : 0.000 s ( 0.455 %) +B/P matrices and projection : 0.000 s ( 2.987 %) +Hessian update/contruction : 0.002 s (50.844 %) +Making the step : 0.000 s ( 1.104 %) +Converting the step to Cartesian: 0.000 s ( 1.364 %) +Storing new data : 0.000 s (15.617 %) +Checking convergence : 0.000 s ( 0.292 %) +Final printing : 0.001 s (20.032 %) +Total time : 0.003 s + +Time for energy+gradient : 13.805 s +Time for complete geometry iter : 15.111 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 4 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + O -0.187306 -1.013802 -0.004254 + H 0.790803 -0.981063 -0.004254 + H -0.394065 0.492070 -0.004254 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 O 8.0000 0 15.999 -0.353957 -1.915809 -0.008039 + 1 H 1.0000 0 1.008 1.494401 -1.853941 -0.008039 + 2 H 1.0000 0 1.008 -0.744674 0.929877 -0.008039 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + H 1 0 0 0.978656558909 0.00000000 0.00000000 + H 1 2 0 1.520000020355 95.90085751 0.00000000 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + H 1 0 0 1.849392875504 0.00000000 0.00000000 + H 1 2 0 2.872383762026 95.90085751 0.00000000 + + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021, v3 2022-2024 +------------------------------------------------------------------------------ + + +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 3 +Number of basis functions ... 47 +Number of shells ... 25 +Maximum angular momentum ... 2 +Integral batch strategy ... SHARK/LIBINT Hybrid +RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) +Printlevel ... 1 +Contraction scheme used ... PARTIAL GENERAL contraction +Prescreening option ... SCHWARTZ + Thresh ... 2.500e-11 + Tcut ... 2.500e-12 + Tpresel ... 2.500e-12 +Coulomb Range Separation ... NOT USED +Exchange Range Separation ... NOT USED +Multipole approximations ... NOT USED +Finite Nucleus Model ... NOT USED +CABS basis ... NOT available +Auxiliary Coulomb fitting basis ... NOT available +Auxiliary J/K fitting basis ... NOT available +Auxiliary Correlation fitting basis ... NOT available +Auxiliary 'external' fitting basis ... NOT available + +Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 25 +Save PGC pre-screening integrals ... done ( 0.0 sec) Dimension = 25 +Calculate PGC overlap integrals ... done ( 0.0 sec) Dimension = 19 +Calculating pre-screening integrals (ORCA) ... done ( 0.1 sec) Dimension = 19 +Check shell pair data ... done ( 0.0 sec) +Shell pair information +Shell pair cut-off parameter TPreSel ... 2.5e-12 +Total number of shell pairs ... 325 +Shell pairs after pre-screening ... 325 +Total number of primitive shell pairs ... 505 +Primitive shell pairs kept ... 491 + la=0 lb=0: 136 shell pairs + la=1 lb=0: 112 shell pairs + la=1 lb=1: 28 shell pairs + la=2 lb=0: 32 shell pairs + la=2 lb=1: 14 shell pairs + la=2 lb=2: 3 shell pairs + +Calculating one electron integrals ... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 7.390799317398 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 3.114e-03 +Time for diagonalization ... 0.000 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.001 sec +Total time needed ... 0.005 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit +Diffuse basis detected: some atoms will have their outermost + angular grid increased by 1. + +Total number of grid points ... 13580 +Total number of batches ... 213 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4527 + +--------------------- +SHARK GRID GENERATION +--------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit +Diffuse basis detected: some atoms will have their outermost + angular grid increased by 1. +Steep s-basis detected: some atoms will have their radial + grid points doubled. + +Total number of grid points ... 20135 +Total number of batches ... 316 +Average number of points per batch ... 63 +Average number of grid points per atom ... 6712 +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 0.3 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 11.4 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +Occupation numbers will be reassigned to an Aufbau configuration + **** ENERGY FILE WAS UPDATED (ho-h_cas_aDZ_scanSA.en.tmp) **** +Finished Guess after 0.3 sec +Maximum memory used throughout the entire GUESS-calculation: 3.6 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + ORCA-CASSCF +------------------------------------------------------------------------------- + +Setting up the integral package ... Building the CAS space ... done (35 configurations for Mult=3) +Building the CAS space ... done (45 configurations for Mult=1) + +SYSTEM-SPECIFIC SETTINGS: +Number of active electrons ... 6 +Number of active orbitals ... 5 +Total number of electrons ... 10 +Total number of orbitals ... 41 + +Determined orbital ranges: + Internal 0 - 1 ( 2 orbitals) + Active 2 - 6 ( 5 orbitals) + External 7 - 40 ( 34 orbitals) +Number of rotation parameters ... 248 + +CI-STEP: +CI strategy ... General CI +Number of multiplicity blocks ... 2 +BLOCK 0 WEIGHT= 0.5000 + Multiplicity ... 3 + #(Configurations) ... 35 + #(CSFs) ... 45 + #(Roots) ... 1 + ROOT=0 WEIGHT= 0.500000 + +BLOCK 1 WEIGHT= 0.5000 + Multiplicity ... 1 + #(Configurations) ... 45 + #(CSFs) ... 50 + #(Roots) ... 2 + ROOT=0 WEIGHT= 0.250000 + ROOT=1 WEIGHT= 0.250000 + + PrintLevel ... 1 + N(GuessMat) ... 2048 + MaxDim(CI) ... 10 + MaxIter(CI) ... 64 + Energy Tolerance CI ... 2.50e-09 + Residual Tolerance CI ... 2.50e-09 + Shift(CI) ... 1.00e-04 + +INTEGRAL-TRANSFORMATION-STEP: + Algorithm ... EXACT + +ORBITAL-IMPROVEMENT-STEP: + Algorithm ... SuperCI(PT) + Default Parametrization ... CAYLEY + Act-Act rotations ... depends on algorithm used + + Note: SuperCI(PT) will ignore FreezeIE, FreezeAct and FreezeGrad. In general Default settings are encouraged. + In conjunction with ShiftUp, ShiftDn or GradScaling the performance of SuperCI(PT) is less optimal. + + MaxRot ... 2.00e-01 + Max. no of vectors (DIIS) ... 15 + DThresh (cut-off) metric ... 1.00e-06 + Switch step at gradient ... 3.00e-02 + Switch step at iteration ... 50 + Switch step to ... SuperCI(PT) + +SCF-SETTINGS: + Incremental ... on + RIJCOSX approximation ... off + RI-JK approximation ... off + AO integral handling ... DIRECT + Integral Neglect Thresh ... 2.50e-11 + Primitive cutoff TCut ... 2.50e-12 + Energy convergence tolerance ... 2.50e-08 + Orbital gradient convergence ... 2.50e-04 + Max. number of iterations ... 75 + + +FINAL ORBITALS: + Active Orbitals ... natural + Internal Orbitals ... canonical + External Orbitals ... canonical + +------------------ +CAS-SCF ITERATIONS +------------------ + + +MACRO-ITERATION 1: + --- Inactive Energy E0 = -63.73851322 Eh +CI-ITERATION 0: + -75.888316911 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.987295190 0.000000000000 ( 0.00) + -75.874710327 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + + <<<<<<<<<<<<<<<<<>>>>>>>>>>>>>>>>> + +BLOCK 0 MULT= 3 NROOTS= 1 +ROOT 0: E= -75.8883169115 Eh + 0.96881 [ 34]: 22110 + 0.01667 [ 29]: 21120 + 0.01027 [ 3]: 02112 + +BLOCK 1 MULT= 1 NROOTS= 2 +ROOT 0: E= -75.9872951901 Eh + 0.74639 [ 44]: 22200 + 0.20388 [ 38]: 21210 + 0.03395 [ 31]: 20220 + 0.00750 [ 7]: 02202 +ROOT 1: E= -75.8747103274 Eh 3.064 eV 24709.5 cm**-1 + 0.95443 [ 43]: 22110 + 0.03182 [ 36]: 21120 + 0.01018 [ 5]: 02112 + + <<<<<<<<<<<<<<<<<>>>>>>>>>>>>>>>>> + + E(CAS)= -75.909659835 Eh DE= 0.000000e+00 + --- Energy gap subspaces: Ext-Act = -0.604 Act-Int = 0.375 + N(occ)= 1.97535 1.91205 1.24969 0.83760 0.02531 + ||g|| = 3.740212e-02 Max(G)= -1.942908e-02 Rot=6,0 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.004631019 Max(X)(3,1) = 0.001555846 + --- SFit(Active Orbitals) + +MACRO-ITERATION 2: + --- Inactive Energy E0 = -63.74002742 Eh +CI-ITERATION 0: + -75.888362434 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.987385084 0.000000000000 ( 0.00) + -75.874784378 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.909723582 Eh DE= -6.374722e-05 + --- Energy gap subspaces: Ext-Act = -0.605 Act-Int = 0.376 + N(occ)= 1.97534 1.91210 1.24969 0.83756 0.02531 + ||g|| = 5.990715e-03 Max(G)= 2.255510e-03 Rot=27,2 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.001905084 Max(X)(27,6) = -0.000740241 + --- SFit(Active Orbitals) + +MACRO-ITERATION 3: + --- Inactive Energy E0 = -63.74068652 Eh +CI-ITERATION 0: + -75.888355028 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.987417793 0.000000000000 ( 0.00) + -75.874782447 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.909727574 Eh DE= -3.991594e-06 + --- Energy gap subspaces: Ext-Act = -0.605 Act-Int = 0.376 + N(occ)= 1.97534 1.91214 1.24969 0.83754 0.02530 + ||g|| = 1.451061e-03 Max(G)= 5.233724e-04 Rot=27,2 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.000863687 Max(X)(27,6) = -0.000407514 + --- SFit(Active Orbitals) + +MACRO-ITERATION 4: + --- Inactive Energy E0 = -63.74139827 Eh +CI-ITERATION 0: + -75.888351501 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.987433168 0.000000000000 ( 0.00) + -75.874776001 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.909728043 Eh DE= -4.687204e-07 + --- Energy gap subspaces: Ext-Act = -0.606 Act-Int = 0.377 + N(occ)= 1.97533 1.91215 1.24969 0.83753 0.02530 + ||g|| = 2.071122e-04 Max(G)= 4.496993e-05 Rot=6,1 + ---- THE CAS-SCF GRADIENT HAS CONVERGED ---- + --- FINALIZING ORBITALS --- + ---- DOING ONE FINAL ITERATION FOR PRINTING ---- + --- Canonicalize Internal Space + --- Canonicalize External Space + +MACRO-ITERATION 5: + --- Inactive Energy E0 = -63.74139827 Eh + --- All densities will be recomputed +CI-ITERATION 0: + -75.888351501 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.987433168 0.000000000000 ( 0.00) + -75.874776001 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.909728043 Eh DE= 2.984279e-13 + --- Energy gap subspaces: Ext-Act = -0.606 Act-Int = 0.377 + N(occ)= 1.97534 1.91219 1.24969 0.83753 0.02525 + ||g|| = 2.071122e-04 Max(G)= -4.482021e-05 Rot=6,1 +-------------- +CASSCF RESULTS +-------------- + +Final CASSCF energy : -75.909728043 Eh -2065.6087 eV + + +--------------------------------------------- +CAS-SCF STATES FOR BLOCK 0 MULT= 3 NROOTS= 1 +--------------------------------------------- + +ROOT 0: E= -75.8883515011 Eh + 0.96868 [ 34]: 22110 + 0.01686 [ 29]: 21120 + 0.01026 [ 3]: 02112 + + +--------------------------------------------- +CAS-SCF STATES FOR BLOCK 1 MULT= 1 NROOTS= 2 +--------------------------------------------- + +ROOT 0: E= -75.9874331677 Eh + 0.74751 [ 44]: 22200 + 0.20247 [ 38]: 21210 + 0.03419 [ 31]: 20220 + 0.00752 [ 7]: 02202 +ROOT 1: E= -75.8747760006 Eh 3.066 eV 24725.4 cm**-1 + 0.95429 [ 43]: 22110 + 0.03212 [ 36]: 21120 + 0.01016 [ 5]: 02112 + + +----------------------------- +SA-CASSCF TRANSITION ENERGIES +------------------------------ + +LOWEST ROOT (ROOT 0 ,MULT 1) = -75.987433168 Eh -2067.723 eV + +STATE ROOT MULT DE/a.u. DE/eV DE/cm**-1 + 1: 0 3 0.099082 2.696 21745.9 + 2: 1 1 0.112657 3.066 24725.4 + + +-------------- +DENSITY MATRIX +-------------- + + 0 1 2 3 4 + 0 1.975337 0.000000 0.000000 -0.000000 0.000000 + 1 0.000000 1.912186 0.000000 0.000000 -0.000000 + 2 0.000000 0.000000 1.249690 -0.000000 0.000000 + 3 -0.000000 0.000000 -0.000000 0.837534 0.000000 + 4 0.000000 -0.000000 0.000000 0.000000 0.025252 +Trace of the electron density: 6.000000 +Extracting Spin-Density from 2-RDM (MULT=3) ... done +Extracting Spin-Density from 2-RDM (MULT=1) ... done + +------------------- +SPIN-DENSITY MATRIX +------------------- + + 0 1 2 3 4 + 0 0.000180 -0.000069 -0.000000 0.001113 -0.019826 + 1 -0.000069 0.009378 -0.000000 0.064618 0.004493 + 2 -0.000000 -0.000000 0.499080 0.000000 0.000000 + 3 0.001113 0.064618 0.000000 0.490410 -0.003365 + 4 -0.019826 0.004493 0.000000 -0.003365 0.000953 +Trace of the spin density: 1.000000 + +----------------- +ENERGY COMPONENTS +----------------- + +One electron energy : -118.912082987 Eh -3235.7623 eV +Two electron energy : 35.611555627 Eh 969.0397 eV +Nuclear repulsion energy : 7.390799317 Eh 201.1139 eV + ---------------- + -75.909728043 + +Kinetic energy : 75.902267563 Eh 2065.4057 eV +Potential energy : -151.811995605 Eh -4131.0144 eV +Virial ratio : -2.000098291 + ---------------- + -75.909728043 + +Core energy : -63.741398267 Eh -1734.4916 eV + + +---------------------------- +LOEWDIN REDUCED ACTIVE MOs +---------------------------- + + 0 1 2 3 4 5 + -20.65478 -1.19683 -0.82007 -0.57214 -0.34802 -0.05481 + 2.00000 2.00000 1.97534 1.91219 1.24969 0.83753 + -------- -------- -------- -------- -------- -------- + 0 O s 99.4 72.2 2.6 0.1 0.0 5.1 + 0 O pz 0.0 0.0 0.0 0.0 93.0 0.0 + 0 O px 0.0 8.6 62.5 0.8 0.0 0.2 + 0 O py 0.0 0.8 0.9 77.0 0.0 19.4 + 1 H s 0.1 3.9 28.7 0.2 0.0 2.8 + 1 H pz 0.0 0.0 0.0 0.0 5.8 0.0 + 1 H px 0.4 8.8 2.6 0.1 0.0 0.5 + 1 H py 0.0 0.1 0.0 6.0 0.0 0.8 + 2 H s 0.0 1.7 0.1 14.4 0.0 59.0 + 2 H py 0.1 3.9 0.1 1.0 0.0 8.2 + + 6 7 8 9 10 11 + 0.66259 0.05690 0.09143 0.18375 0.18658 0.23328 + 0.02525 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 O s 6.4 0.5 1.5 2.7 0.0 1.3 + 0 O pz 0.0 0.0 0.0 0.0 92.3 0.0 + 0 O px 41.9 0.8 3.6 47.1 0.0 35.3 + 0 O py 0.0 4.8 0.6 38.7 0.0 40.5 + 0 O dx2y2 5.7 0.0 0.3 0.1 0.0 3.9 + 1 H s 32.7 90.7 0.5 2.0 0.0 4.7 + 1 H px 10.3 1.5 0.0 0.6 0.0 0.9 + 2 H s 0.3 1.0 92.3 2.9 0.0 5.2 + + +------------------------------------------------------------- + Forming the transition density ... done in 0.0 sec +------------------------------------------------------------- +Memory for address arrays ... done +Make address arrays ... done +Memory for buffers ... done +Setting up spin-function prototypes ... (MAXOPEN=4) 2 4 6 done +Trivial cases - DOMO's ... done ( 0.0 MB) +Number of open shells ... 2 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Number of open shells ... 4 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Coupling container construction done +Memory for address arrays ... done +Make address arrays ... done +Memory for buffers ... done +Setting up spin-function prototypes ... (MAXOPEN=4) 0 2 4 6 done +Trivial cases - DOMO's ... done ( 0.0 MB) +Number of open shells ... 0 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Number of open shells ... 2 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Number of open shells ... 4 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Coupling container construction done + +-------------- +CASSCF TIMINGS +-------------- + +Total time ... 3.0 sec +Sum of individual times ... 2.6 sec ( 86.9%) + +Calculation of AO operators + F(Core) operator ... 0.0 sec ( 0.8%) + G(Act) operator ... 0.0 sec ( 0.9%) +Calculation of MO transformed quantities + J(MO) operators ... 1.2 sec ( 39.1%) + AO->MO one electron integrals ... 0.0 sec ( 0.0%) +Configuration interaction steps + CI-setup phase ... 0.2 sec ( 5.7%) + CI-solution phase ... 1.2 sec ( 39.1%) + Generation of densities ... 0.0 sec ( 0.2%) +Orbital improvement steps + Orbital gradient ... 0.0 sec ( 0.1%) + O(1) converger ... 0.0 sec ( 0.3%) +CPCM steps + Total CPCM time ... 0.0 sec ( 0.5%) +Properties ... 0.0 sec ( 0.2%) + SOC integral calculation ... 0.0 sec ( 0.0%) + SSC RMEs (incl. integrals) ... 0.0 sec ( 0.0%) + SOC RMEs ... 0.0 sec ( 0.0%) + +Maximum memory used throughout the entire CASSCF-calculation: 35.8 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +------------------------------------------------------------------------------ + ORCA PROPERTY INTEGRAL CALCULATIONS +------------------------------------------------------------------------------ + +GBWName ... ho-h_cas_aDZ_scanSA.gbw +Number of atoms ... 3 +Number of basis functions ... 47 +Max core memory ... 2000 MB + +Dipole integrals ... YES +Quadrupole integrals ... NO +Linear momentum integrals ... NO +Angular momentum integrals ... YES +Higher moments length integrals ... NO +Higher moments velocity integrals ... NO +Kinetic energy integrals ... NO +GIAO right hand sides ... NO +GIAO dipole derivative integrals ... NO +SOC integrals ... NO +EPR diamagnetic integrals (GIAO) ... NO +EPR gauge integrals ... NO +Field gradient integrals ... NO ( 0 nuclei) +Spin-dipole/Fermi contact integrals ... NO ( 0 nuclei) +Contact density integrals ... NO ( 0 nuclei) +Nucleus-orbit integrals ... NO ( 0 nuclei) +Geometric perturbations ... NO ( 3 nuclei) + +Choice of electric origin ... Center of mass +Position of electric origin ... ( -0.2724, -1.7531, -0.0080) +Choice of magnetic origin ... GIAO +Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) + +Calculating integrals ... Electric Dipole (Length) done ( 0.0 sec) +Calculating integrals ... Angular Momentum (ElOri) done ( 0.0 sec) + +Property integrals calculated in 0.0 sec + +Maximum memory used throughout the entire PROPINT-calculation: 3.7 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + ORCA-CASSCF +------------------------------------------------------------------------------- + +Setting up the integral package ... done + + +========================================== +CASSCF UV, CD spectra and dipole moments +========================================== + +---------------------------------------------------------------------------------------------------- + ABSORPTION SPECTRUM VIA TRANSITION ELECTRIC DIPOLE MOMENTS +---------------------------------------------------------------------------------------------------- + Transition Energy Energy Wavelength fosc(D2) D2 DX DY DZ + (eV) (cm-1) (nm) (au**2) (au) (au) (au) +---------------------------------------------------------------------------------------------------- + 0-1A -> 1-1A 3.065557 24725.4 404.4 0.000132516 0.00176 0.00000 -0.00000 0.04200 + +------------------------------------------------------------------------------------------ + CD SPECTRUM VIA TRANSITION ELECTRIC DIPOLE MOMENTS +------------------------------------------------------------------------------------------ + Transition Energy Energy Wavelength R MX MY MZ + (eV) (cm-1) (nm) (1e40*cgs) (au) (au) (au) +------------------------------------------------------------------------------------------ + 0-1A -> 1-1A 3.065557 24725.4 404.4 0.00000 -0.37949 -0.03992 -0.00000 +Calculating Transition_Moments ... + +-------------- +CASSCF TIMINGS +-------------- + +Total time ... 0.3 sec +Sum of individual times ... 0.2 sec ( 49.6%) + +Calculation of AO operators +Calculation of MO transformed quantities +Configuration interaction steps + CI-setup phase ... 0.2 sec ( 49.6%) +Orbital improvement steps + +Maximum memory used throughout the entire CASSCF-calculation: 35.8 MB + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -75.909728042635 +------------------------- -------------------- + + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) +Two-electron gradient (SHARK) ... done ( 0.0 sec) + +WARNING: THERE ARE 3 CONSTRAINED CARTESIAN COORDINATES + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 O : -0.000141971 0.019976386 0.000000000 + 2 H : -0.002217667 -0.000540452 -0.000000000 + 3 H : 0.002359638 -0.019435934 -0.000000000 + +Difference to translation invariance: + : 0.0000000000 0.0000000000 0.0000000000 + +Difference to rotation invariance: + : -0.0000000000 0.0000000000 0.0000174174 + +Norm of the Cartesian gradient ... 0.0280643848 +RMS gradient ... 0.0093547949 +MAX gradient ... 0.0199763856 + +------- +TIMINGS +------- + +Total SCF gradient time .... 0.039 sec + +Densities .... 0.002 sec ( 4.8%) +One electron gradient .... 0.004 sec ( 10.6%) +Two electron gradient .... 0.019 sec ( 47.3%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 12.5 MB +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (2022 redundants) done +Validating the new internal coordinates .... (2022 redundants) done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 3 +Number of internal coordinates .... 6 +Current Energy .... -75.909728043 Eh +Current gradient norm .... 0.028064385 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.300 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.999519802 +Lowest eigenvalues of augmented Hessian: + -0.000020689 0.012809216 0.590377636 350.971532225 439.922007183 +Length of the computed step .... 0.031001409 +The final length of the internal step .... 0.031001409 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0126562721 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0066885706 RMS(Int)= 0.0126538842 +Imposing constraints: + Iter 0: RMS(Cart)= 0.0000179256 RMS(Int)= 0.0000279886 + Iter 5: RMS(Cart)= 0.0000000256 RMS(Int)= 0.0000000400 +CONVERGED +done +Storing new coordinates .... done +The predicted energy change is .... -0.000010354 +Previously predicted energy change .... -0.000049188 +Actually observed energy change .... -0.000062259 +Ratio of predicted to observed change .... 1.265720210 +New trust radius .... 0.300000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0000622586 0.0000050000 NO + RMS gradient 0.0009317638 0.0001000000 NO + MAX gradient 0.0020355177 0.0003000000 NO + RMS step 0.0126562721 0.0020000000 NO + MAX step 0.0228090877 0.0040000000 NO + ........................................................ + Max(Bonds) 0.0121 Max(Angles) 0.96 + Max(Dihed) 0.00 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(H 1,O 0) 0.9787 -0.000425 0.0015 0.9801 + 2. B(H 2,O 0) 1.5200 -0.014296 0.0000 1.5200 C + 3. B(H 2,H 1) 1.8905 -0.005182 -0.0121 1.8784 + 4. A(H 1,O 0,H 2) 95.90 0.004955 -0.96 94.94 + 5. A(O 0,H 1,H 2) 53.11 -0.005380 0.62 53.73 + 6. A(O 0,H 2,H 1) 30.99 0.000425 0.33 31.33 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 8.073 %) +Internal coordinates : 0.000 s ( 0.450 %) +B/P matrices and projection : 0.000 s ( 3.188 %) +Hessian update/contruction : 0.001 s (48.614 %) +Making the step : 0.000 s ( 1.247 %) +Converting the step to Cartesian: 0.000 s ( 1.074 %) +Storing new data : 0.000 s (15.766 %) +Checking convergence : 0.000 s ( 0.312 %) +Final printing : 0.001 s (21.206 %) +Total time : 0.003 s + +Time for energy+gradient : 11.748 s +Time for complete geometry iter : 13.047 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 5 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + O -0.190343 -1.017852 -0.004254 + H 0.788831 -0.974046 -0.004254 + H -0.389057 0.489103 -0.004254 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 O 8.0000 0 15.999 -0.359696 -1.923462 -0.008039 + 1 H 1.0000 0 1.008 1.490675 -1.840680 -0.008039 + 2 H 1.0000 0 1.008 -0.735210 0.924270 -0.008039 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + H 1 0 0 0.980153290061 0.00000000 0.00000000 + H 1 2 0 1.520000019282 94.95035814 0.00000000 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + H 1 0 0 1.852221287476 0.00000000 0.00000000 + H 1 2 0 2.872383759998 94.95035814 0.00000000 + + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021, v3 2022-2024 +------------------------------------------------------------------------------ + + +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 3 +Number of basis functions ... 47 +Number of shells ... 25 +Maximum angular momentum ... 2 +Integral batch strategy ... SHARK/LIBINT Hybrid +RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) +Printlevel ... 1 +Contraction scheme used ... PARTIAL GENERAL contraction +Prescreening option ... SCHWARTZ + Thresh ... 2.500e-11 + Tcut ... 2.500e-12 + Tpresel ... 2.500e-12 +Coulomb Range Separation ... NOT USED +Exchange Range Separation ... NOT USED +Multipole approximations ... NOT USED +Finite Nucleus Model ... NOT USED +CABS basis ... NOT available +Auxiliary Coulomb fitting basis ... NOT available +Auxiliary J/K fitting basis ... NOT available +Auxiliary Correlation fitting basis ... NOT available +Auxiliary 'external' fitting basis ... NOT available + +Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 25 +Save PGC pre-screening integrals ... done ( 0.0 sec) Dimension = 25 +Calculate PGC overlap integrals ... done ( 0.0 sec) Dimension = 19 +Calculating pre-screening integrals (ORCA) ... done ( 0.1 sec) Dimension = 19 +Check shell pair data ... done ( 0.0 sec) +Shell pair information +Shell pair cut-off parameter TPreSel ... 2.5e-12 +Total number of shell pairs ... 325 +Shell pairs after pre-screening ... 325 +Total number of primitive shell pairs ... 505 +Primitive shell pairs kept ... 491 + la=0 lb=0: 136 shell pairs + la=1 lb=0: 112 shell pairs + la=1 lb=1: 28 shell pairs + la=2 lb=0: 32 shell pairs + la=2 lb=1: 14 shell pairs + la=2 lb=2: 3 shell pairs + +Calculating one electron integrals ... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 7.386005020551 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 3.118e-03 +Time for diagonalization ... 0.001 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.001 sec +Total time needed ... 0.005 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit +Diffuse basis detected: some atoms will have their outermost + angular grid increased by 1. + +Total number of grid points ... 13579 +Total number of batches ... 214 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4526 + +--------------------- +SHARK GRID GENERATION +--------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit +Diffuse basis detected: some atoms will have their outermost + angular grid increased by 1. +Steep s-basis detected: some atoms will have their radial + grid points doubled. + +Total number of grid points ... 20131 +Total number of batches ... 316 +Average number of points per batch ... 63 +Average number of grid points per atom ... 6710 +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 0.3 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 11.4 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +Occupation numbers will be reassigned to an Aufbau configuration + **** ENERGY FILE WAS UPDATED (ho-h_cas_aDZ_scanSA.en.tmp) **** +Finished Guess after 0.3 sec +Maximum memory used throughout the entire GUESS-calculation: 3.6 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + ORCA-CASSCF +------------------------------------------------------------------------------- + +Setting up the integral package ... Building the CAS space ... done (35 configurations for Mult=3) +Building the CAS space ... done (45 configurations for Mult=1) + +SYSTEM-SPECIFIC SETTINGS: +Number of active electrons ... 6 +Number of active orbitals ... 5 +Total number of electrons ... 10 +Total number of orbitals ... 41 + +Determined orbital ranges: + Internal 0 - 1 ( 2 orbitals) + Active 2 - 6 ( 5 orbitals) + External 7 - 40 ( 34 orbitals) +Number of rotation parameters ... 248 + +CI-STEP: +CI strategy ... General CI +Number of multiplicity blocks ... 2 +BLOCK 0 WEIGHT= 0.5000 + Multiplicity ... 3 + #(Configurations) ... 35 + #(CSFs) ... 45 + #(Roots) ... 1 + ROOT=0 WEIGHT= 0.500000 + +BLOCK 1 WEIGHT= 0.5000 + Multiplicity ... 1 + #(Configurations) ... 45 + #(CSFs) ... 50 + #(Roots) ... 2 + ROOT=0 WEIGHT= 0.250000 + ROOT=1 WEIGHT= 0.250000 + + PrintLevel ... 1 + N(GuessMat) ... 2048 + MaxDim(CI) ... 10 + MaxIter(CI) ... 64 + Energy Tolerance CI ... 2.50e-09 + Residual Tolerance CI ... 2.50e-09 + Shift(CI) ... 1.00e-04 + +INTEGRAL-TRANSFORMATION-STEP: + Algorithm ... EXACT + +ORBITAL-IMPROVEMENT-STEP: + Algorithm ... SuperCI(PT) + Default Parametrization ... CAYLEY + Act-Act rotations ... depends on algorithm used + + Note: SuperCI(PT) will ignore FreezeIE, FreezeAct and FreezeGrad. In general Default settings are encouraged. + In conjunction with ShiftUp, ShiftDn or GradScaling the performance of SuperCI(PT) is less optimal. + + MaxRot ... 2.00e-01 + Max. no of vectors (DIIS) ... 15 + DThresh (cut-off) metric ... 1.00e-06 + Switch step at gradient ... 3.00e-02 + Switch step at iteration ... 50 + Switch step to ... SuperCI(PT) + +SCF-SETTINGS: + Incremental ... on + RIJCOSX approximation ... off + RI-JK approximation ... off + AO integral handling ... DIRECT + Integral Neglect Thresh ... 2.50e-11 + Primitive cutoff TCut ... 2.50e-12 + Energy convergence tolerance ... 2.50e-08 + Orbital gradient convergence ... 2.50e-04 + Max. number of iterations ... 75 + + +FINAL ORBITALS: + Active Orbitals ... natural + Internal Orbitals ... canonical + External Orbitals ... canonical + +------------------ +CAS-SCF ITERATIONS +------------------ + + +MACRO-ITERATION 1: + --- Inactive Energy E0 = -63.74218830 Eh +CI-ITERATION 0: + -75.888333646 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.987479869 0.000000000000 ( 0.00) + -75.874715126 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + + <<<<<<<<<<<<<<<<<>>>>>>>>>>>>>>>>> + +BLOCK 0 MULT= 3 NROOTS= 1 +ROOT 0: E= -75.8883336461 Eh + 0.96874 [ 34]: 22110 + 0.01667 [ 29]: 21120 + 0.01032 [ 3]: 02112 + +BLOCK 1 MULT= 1 NROOTS= 2 +ROOT 0: E= -75.9874798688 Eh + 0.74714 [ 44]: 22200 + 0.20288 [ 38]: 21210 + 0.03409 [ 31]: 20220 + 0.00756 [ 7]: 02202 +ROOT 1: E= -75.8747151258 Eh 3.068 eV 24749.0 cm**-1 + 0.95436 [ 43]: 22110 + 0.03190 [ 36]: 21120 + 0.01023 [ 5]: 02112 + + <<<<<<<<<<<<<<<<<>>>>>>>>>>>>>>>>> + + E(CAS)= -75.909715572 Eh DE= 0.000000e+00 + --- Energy gap subspaces: Ext-Act = -0.603 Act-Int = 0.377 + N(occ)= 1.97519 1.91222 1.24969 0.83748 0.02543 + ||g|| = 2.823146e-02 Max(G)= -2.210982e-02 Rot=6,0 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.002640477 Max(X)(6,1) = -0.001343242 + --- SFit(Active Orbitals) + +MACRO-ITERATION 2: + --- Inactive Energy E0 = -63.74165797 Eh +CI-ITERATION 0: + -75.888335655 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.987543876 0.000000000000 ( 0.00) + -75.874738240 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.909738356 Eh DE= -2.278465e-05 + --- Energy gap subspaces: Ext-Act = -0.603 Act-Int = 0.377 + N(occ)= 1.97520 1.91225 1.24969 0.83745 0.02540 + ||g|| = 3.983720e-03 Max(G)= -1.802665e-03 Rot=6,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.001260748 Max(X)(2,1) = 0.000871264 + --- SFit(Active Orbitals) + +MACRO-ITERATION 3: + --- Inactive Energy E0 = -63.74304170 Eh +CI-ITERATION 0: + -75.888334358 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.987552037 0.000000000000 ( 0.00) + -75.874738133 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.909739721 Eh DE= -1.365027e-06 + --- Energy gap subspaces: Ext-Act = -0.603 Act-Int = 0.377 + N(occ)= 1.97520 1.91225 1.24969 0.83745 0.02541 + ||g|| = 1.933646e-03 Max(G)= -1.180152e-03 Rot=6,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.000748501 Max(X)(2,1) = 0.000493364 + --- SFit(Active Orbitals) + +MACRO-ITERATION 4: + --- Inactive Energy E0 = -63.74402716 Eh +CI-ITERATION 0: + -75.888332192 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.987560386 0.000000000000 ( 0.00) + -75.874736044 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.909740203 Eh DE= -4.817403e-07 + --- Energy gap subspaces: Ext-Act = -0.603 Act-Int = 0.378 + N(occ)= 1.97518 1.91226 1.24969 0.83745 0.02542 + ||g|| = 8.745713e-04 Max(G)= -5.193477e-04 Rot=6,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.000570823 Max(X)(2,1) = 0.000468329 + --- SFit(Active Orbitals) + +MACRO-ITERATION 5: + --- Inactive Energy E0 = -63.74552634 Eh +CI-ITERATION 0: + -75.888330319 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.987567459 0.000000000000 ( 0.00) + -75.874733465 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.909740391 Eh DE= -1.874914e-07 + --- Energy gap subspaces: Ext-Act = -0.603 Act-Int = 0.379 + N(occ)= 1.97517 1.91226 1.24969 0.83745 0.02544 + ||g|| = 2.695489e-04 Max(G)= -1.133125e-04 Rot=6,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.000282162 Max(X)(2,1) = 0.000235385 + --- SFit(Active Orbitals) + +MACRO-ITERATION 6: + --- Inactive Energy E0 = -63.74665109 Eh +CI-ITERATION 0: + -75.888329621 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.987569555 0.000000000000 ( 0.00) + -75.874732880 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.909740419 Eh DE= -2.876688e-08 + --- Energy gap subspaces: Ext-Act = -0.602 Act-Int = 0.380 + N(occ)= 1.97515 1.91226 1.24969 0.83745 0.02545 + ||g|| = 9.376236e-05 Max(G)= 3.167325e-05 Rot=33,2 + ---- THE CAS-SCF GRADIENT HAS CONVERGED ---- + --- FINALIZING ORBITALS --- + ---- DOING ONE FINAL ITERATION FOR PRINTING ---- + --- Canonicalize Internal Space + --- Canonicalize External Space + +MACRO-ITERATION 7: + --- Inactive Energy E0 = -63.74665109 Eh + --- All densities will be recomputed +CI-ITERATION 0: + -75.888329621 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.987569556 0.000000000000 ( 0.00) + -75.874732880 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.909740419 Eh DE= -2.285105e-11 + --- Energy gap subspaces: Ext-Act = -0.602 Act-Int = 0.380 + N(occ)= 1.97515 1.91227 1.24969 0.83745 0.02544 + ||g|| = 9.376236e-05 Max(G)= -3.168482e-05 Rot=33,2 +-------------- +CASSCF RESULTS +-------------- + +Final CASSCF energy : -75.909740419 Eh -2065.6091 eV + + +--------------------------------------------- +CAS-SCF STATES FOR BLOCK 0 MULT= 3 NROOTS= 1 +--------------------------------------------- + +ROOT 0: E= -75.8883296211 Eh + 0.96861 [ 34]: 22110 + 0.01681 [ 29]: 21120 + 0.01033 [ 3]: 02112 + + +--------------------------------------------- +CAS-SCF STATES FOR BLOCK 1 MULT= 1 NROOTS= 2 +--------------------------------------------- + +ROOT 0: E= -75.9875695555 Eh + 0.74781 [ 44]: 22200 + 0.20201 [ 38]: 21210 + 0.03423 [ 31]: 20220 + 0.00757 [ 7]: 02202 +ROOT 1: E= -75.8747328800 Eh 3.070 eV 24764.8 cm**-1 + 0.95421 [ 43]: 22110 + 0.03209 [ 36]: 21120 + 0.01024 [ 5]: 02112 + + +----------------------------- +SA-CASSCF TRANSITION ENERGIES +------------------------------ + +LOWEST ROOT (ROOT 0 ,MULT 1) = -75.987569556 Eh -2067.727 eV + +STATE ROOT MULT DE/a.u. DE/eV DE/cm**-1 + 1: 0 3 0.099240 2.700 21780.6 + 2: 1 1 0.112837 3.070 24764.8 + + +-------------- +DENSITY MATRIX +-------------- + + 0 1 2 3 4 + 0 1.975153 -0.000000 -0.000000 -0.000000 0.000000 + 1 -0.000000 1.912269 0.000000 0.000000 -0.000000 + 2 -0.000000 0.000000 1.249689 -0.000000 -0.000000 + 3 -0.000000 0.000000 -0.000000 0.837447 -0.000000 + 4 0.000000 -0.000000 -0.000000 -0.000000 0.025443 +Trace of the electron density: 6.000000 +Extracting Spin-Density from 2-RDM (MULT=3) ... done +Extracting Spin-Density from 2-RDM (MULT=1) ... done + +------------------- +SPIN-DENSITY MATRIX +------------------- + + 0 1 2 3 4 + 0 0.000179 -0.000078 -0.000000 0.001088 0.019939 + 1 -0.000078 0.009372 0.000000 0.064520 -0.004613 + 2 -0.000000 0.000000 0.499075 -0.000000 0.000000 + 3 0.001088 0.064520 -0.000000 0.490410 0.003448 + 4 0.019939 -0.004613 0.000000 0.003448 0.000964 +Trace of the spin density: 1.000000 + +----------------- +ENERGY COMPONENTS +----------------- + +One electron energy : -118.902938442 Eh -3235.5134 eV +Two electron energy : 35.607193002 Eh 968.9210 eV +Nuclear repulsion energy : 7.386005021 Eh 200.9834 eV + ---------------- + -75.909740419 + +Kinetic energy : 75.900145979 Eh 2065.3480 eV +Potential energy : -151.809886399 Eh -4130.9570 eV +Virial ratio : -2.000126409 + ---------------- + -75.909740419 + +Core energy : -63.746651086 Eh -1734.6346 eV + + +---------------------------- +LOEWDIN REDUCED ACTIVE MOs +---------------------------- + + 0 1 2 3 4 5 + -20.65499 -1.19808 -0.81813 -0.57206 -0.34803 -0.05504 + 2.00000 2.00000 1.97515 1.91227 1.24969 0.83745 + -------- -------- -------- -------- -------- -------- + 0 O s 99.4 72.3 2.5 0.1 0.0 5.0 + 0 O pz 0.0 0.0 0.0 0.0 93.0 0.0 + 0 O px 0.0 8.4 62.5 1.0 0.0 0.2 + 0 O py 0.0 0.8 1.0 76.9 0.0 19.5 + 1 H s 0.1 3.9 28.7 0.2 0.0 2.9 + 1 H pz 0.0 0.0 0.0 0.0 5.8 0.0 + 1 H px 0.4 8.8 2.6 0.1 0.0 0.5 + 1 H py 0.0 0.2 0.0 6.0 0.0 0.8 + 2 H s 0.0 1.6 0.1 14.4 0.0 58.8 + 2 H py 0.1 3.9 0.1 1.0 0.0 8.2 + + 6 7 8 9 10 11 + 0.65949 0.05700 0.09133 0.18390 0.18665 0.23330 + 0.02544 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 O s 6.4 0.5 1.5 2.8 0.0 1.3 + 0 O pz 0.0 0.0 0.0 0.0 92.3 0.0 + 0 O px 41.9 0.8 3.7 47.1 0.0 35.3 + 0 O py 0.0 4.9 0.6 38.7 0.0 40.6 + 0 O dx2y2 5.7 0.0 0.3 0.1 0.0 3.9 + 1 H s 32.7 90.6 0.5 2.0 0.0 4.8 + 1 H px 10.3 1.5 0.0 0.6 0.0 0.9 + 2 H s 0.3 1.1 92.2 2.9 0.0 5.2 + + +------------------------------------------------------------- + Forming the transition density ... done in 0.0 sec +------------------------------------------------------------- +Memory for address arrays ... done +Make address arrays ... done +Memory for buffers ... done +Setting up spin-function prototypes ... (MAXOPEN=4) 2 4 6 done +Trivial cases - DOMO's ... done ( 0.0 MB) +Number of open shells ... 2 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Number of open shells ... 4 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Coupling container construction done +Memory for address arrays ... done +Make address arrays ... done +Memory for buffers ... done +Setting up spin-function prototypes ... (MAXOPEN=4) 0 2 4 6 done +Trivial cases - DOMO's ... done ( 0.0 MB) +Number of open shells ... 0 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Number of open shells ... 2 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Number of open shells ... 4 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Coupling container construction done + +-------------- +CASSCF TIMINGS +-------------- + +Total time ... 5.1 sec +Sum of individual times ... 4.6 sec ( 91.2%) + +Calculation of AO operators + F(Core) operator ... 0.0 sec ( 0.9%) + G(Act) operator ... 0.1 sec ( 1.5%) +Calculation of MO transformed quantities + J(MO) operators ... 1.7 sec ( 32.9%) + AO->MO one electron integrals ... 0.0 sec ( 0.0%) +Configuration interaction steps + CI-setup phase ... 0.2 sec ( 3.8%) + CI-solution phase ... 2.6 sec ( 50.9%) + Generation of densities ... 0.0 sec ( 0.2%) +Orbital improvement steps + Orbital gradient ... 0.0 sec ( 0.1%) + O(1) converger ... 0.0 sec ( 0.8%) +CPCM steps + Total CPCM time ... 0.0 sec ( 0.1%) +Properties ... 0.0 sec ( 0.1%) + SOC integral calculation ... 0.0 sec ( 0.0%) + SSC RMEs (incl. integrals) ... 0.0 sec ( 0.0%) + SOC RMEs ... 0.0 sec ( 0.0%) + +Maximum memory used throughout the entire CASSCF-calculation: 35.9 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +------------------------------------------------------------------------------ + ORCA PROPERTY INTEGRAL CALCULATIONS +------------------------------------------------------------------------------ + +GBWName ... ho-h_cas_aDZ_scanSA.gbw +Number of atoms ... 3 +Number of basis functions ... 47 +Max core memory ... 2000 MB + +Dipole integrals ... YES +Quadrupole integrals ... NO +Linear momentum integrals ... NO +Angular momentum integrals ... YES +Higher moments length integrals ... NO +Higher moments velocity integrals ... NO +Kinetic energy integrals ... NO +GIAO right hand sides ... NO +GIAO dipole derivative integrals ... NO +SOC integrals ... NO +EPR diamagnetic integrals (GIAO) ... NO +EPR gauge integrals ... NO +Field gradient integrals ... NO ( 0 nuclei) +Spin-dipole/Fermi contact integrals ... NO ( 0 nuclei) +Contact density integrals ... NO ( 0 nuclei) +Nucleus-orbit integrals ... NO ( 0 nuclei) +Geometric perturbations ... NO ( 3 nuclei) + +Choice of electric origin ... Center of mass +Position of electric origin ... ( -0.2772, -1.7595, -0.0080) +Choice of magnetic origin ... GIAO +Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) + +Calculating integrals ... Electric Dipole (Length) done ( 0.0 sec) +Calculating integrals ... Angular Momentum (ElOri) done ( 0.0 sec) + +Property integrals calculated in 0.0 sec + +Maximum memory used throughout the entire PROPINT-calculation: 3.7 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + ORCA-CASSCF +------------------------------------------------------------------------------- + +Setting up the integral package ... done + + +========================================== +CASSCF UV, CD spectra and dipole moments +========================================== + +---------------------------------------------------------------------------------------------------- + ABSORPTION SPECTRUM VIA TRANSITION ELECTRIC DIPOLE MOMENTS +---------------------------------------------------------------------------------------------------- + Transition Energy Energy Wavelength fosc(D2) D2 DX DY DZ + (eV) (cm-1) (nm) (au**2) (au) (au) (au) +---------------------------------------------------------------------------------------------------- + 0-1A -> 1-1A 3.070442 24764.8 403.8 0.000138983 0.00185 -0.00000 -0.00000 0.04298 + +------------------------------------------------------------------------------------------ + CD SPECTRUM VIA TRANSITION ELECTRIC DIPOLE MOMENTS +------------------------------------------------------------------------------------------ + Transition Energy Energy Wavelength R MX MY MZ + (eV) (cm-1) (nm) (1e40*cgs) (au) (au) (au) +------------------------------------------------------------------------------------------ + 0-1A -> 1-1A 3.070442 24764.8 403.8 -0.00000 -0.37938 -0.04229 -0.00000 +Calculating Transition_Moments ... + +-------------- +CASSCF TIMINGS +-------------- + +Total time ... 0.3 sec +Sum of individual times ... 0.2 sec ( 49.7%) + +Calculation of AO operators +Calculation of MO transformed quantities +Configuration interaction steps + CI-setup phase ... 0.2 sec ( 49.7%) +Orbital improvement steps + +Maximum memory used throughout the entire CASSCF-calculation: 35.9 MB + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -75.909740419411 +------------------------- -------------------- + + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) +Two-electron gradient (SHARK) ... done ( 0.0 sec) + +WARNING: THERE ARE 3 CONSTRAINED CARTESIAN COORDINATES + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 O : -0.001613122 0.019561900 0.000000000 + 2 H : -0.000933889 -0.000074524 0.000000000 + 3 H : 0.002547011 -0.019487377 -0.000000000 + +Difference to translation invariance: + : 0.0000000000 0.0000000000 0.0000000000 + +Difference to rotation invariance: + : -0.0000000000 0.0000000000 0.0000040024 + +Norm of the Cartesian gradient ... 0.0277919577 +RMS gradient ... 0.0092639859 +MAX gradient ... 0.0195619001 + +------- +TIMINGS +------- + +Total SCF gradient time .... 0.027 sec + +Densities .... 0.001 sec ( 4.7%) +One electron gradient .... 0.005 sec ( 16.9%) +Two electron gradient .... 0.020 sec ( 72.5%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 12.7 MB +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (2022 redundants) done +Validating the new internal coordinates .... (2022 redundants) done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 3 +Number of internal coordinates .... 6 +Current Energy .... -75.909740419 Eh +Current gradient norm .... 0.027791958 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.300 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.999994710 +Lowest eigenvalues of augmented Hessian: + -0.000001735 0.013550939 0.458425113 164.279024849 421.989262444 +Length of the computed step .... 0.003252651 +The final length of the internal step .... 0.003252651 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0013278890 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0007358911 RMS(Int)= 0.0013277201 +Imposing constraints: + Iter 0: RMS(Cart)= 0.0000010174 RMS(Int)= 0.0000015821 +CONVERGED +done +Storing new coordinates .... done +The predicted energy change is .... -0.000000868 +Previously predicted energy change .... -0.000010354 +Actually observed energy change .... -0.000012377 +Ratio of predicted to observed change .... 1.195304315 +New trust radius .... 0.450000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0000123768 0.0000050000 NO + RMS gradient 0.0003543933 0.0001000000 NO + MAX gradient 0.0007900720 0.0003000000 NO + RMS step 0.0013278890 0.0020000000 YES + MAX step 0.0017910618 0.0040000000 YES + ........................................................ + Max(Bonds) 0.0009 Max(Angles) 0.10 + Max(Dihed) 0.00 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(H 1,O 0) 0.9802 0.000725 0.0009 0.9811 + 2. B(H 2,O 0) 1.5200 -0.014307 -0.0000 1.5200 C + 3. B(H 2,H 1) 1.8784 -0.005193 -0.0009 1.8775 + 4. A(H 1,O 0,H 2) 94.95 0.004419 -0.10 94.85 + 5. A(O 0,H 1,H 2) 53.73 -0.005315 0.05 53.78 + 6. A(O 0,H 2,H 1) 31.32 0.000896 0.05 31.38 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 8.518 %) +Internal coordinates : 0.000 s ( 0.469 %) +B/P matrices and projection : 0.000 s ( 3.085 %) +Hessian update/contruction : 0.001 s (47.552 %) +Making the step : 0.000 s ( 1.476 %) +Converting the step to Cartesian: 0.000 s ( 0.939 %) +Storing new data : 0.000 s (16.298 %) +Checking convergence : 0.000 s ( 0.268 %) +Final printing : 0.001 s (21.328 %) +Total time : 0.003 s + +Time for energy+gradient : 13.789 s +Time for complete geometry iter : 15.087 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 6 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + O -0.191007 -1.018258 -0.004254 + H 0.789037 -0.973383 -0.004254 + H -0.388598 0.488845 -0.004254 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 O 8.0000 0 15.999 -0.360952 -1.924228 -0.008039 + 1 H 1.0000 0 1.008 1.491064 -1.839427 -0.008039 + 2 H 1.0000 0 1.008 -0.734343 0.923783 -0.008039 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + H 1 0 0 0.981071134787 0.00000000 0.00000000 + H 1 2 0 1.520000014414 94.84758479 0.00000000 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + H 1 0 0 1.853955762643 0.00000000 0.00000000 + H 1 2 0 2.872383750799 94.84758479 0.00000000 + + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021, v3 2022-2024 +------------------------------------------------------------------------------ + + +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 3 +Number of basis functions ... 47 +Number of shells ... 25 +Maximum angular momentum ... 2 +Integral batch strategy ... SHARK/LIBINT Hybrid +RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) +Printlevel ... 1 +Contraction scheme used ... PARTIAL GENERAL contraction +Prescreening option ... SCHWARTZ + Thresh ... 2.500e-11 + Tcut ... 2.500e-12 + Tpresel ... 2.500e-12 +Coulomb Range Separation ... NOT USED +Exchange Range Separation ... NOT USED +Multipole approximations ... NOT USED +Finite Nucleus Model ... NOT USED +CABS basis ... NOT available +Auxiliary Coulomb fitting basis ... NOT available +Auxiliary J/K fitting basis ... NOT available +Auxiliary Correlation fitting basis ... NOT available +Auxiliary 'external' fitting basis ... NOT available + +Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 25 +Save PGC pre-screening integrals ... done ( 0.0 sec) Dimension = 25 +Calculate PGC overlap integrals ... done ( 0.0 sec) Dimension = 19 +Calculating pre-screening integrals (ORCA) ... done ( 0.1 sec) Dimension = 19 +Check shell pair data ... done ( 0.0 sec) +Shell pair information +Shell pair cut-off parameter TPreSel ... 2.5e-12 +Total number of shell pairs ... 325 +Shell pairs after pre-screening ... 325 +Total number of primitive shell pairs ... 505 +Primitive shell pairs kept ... 491 + la=0 lb=0: 136 shell pairs + la=1 lb=0: 112 shell pairs + la=1 lb=1: 28 shell pairs + la=2 lb=0: 32 shell pairs + la=2 lb=1: 14 shell pairs + la=2 lb=2: 3 shell pairs + +Calculating one electron integrals ... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 7.382095659431 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 3.123e-03 +Time for diagonalization ... 0.000 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.001 sec +Total time needed ... 0.004 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit +Diffuse basis detected: some atoms will have their outermost + angular grid increased by 1. + +Total number of grid points ... 13579 +Total number of batches ... 214 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4526 + +--------------------- +SHARK GRID GENERATION +--------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit +Diffuse basis detected: some atoms will have their outermost + angular grid increased by 1. +Steep s-basis detected: some atoms will have their radial + grid points doubled. + +Total number of grid points ... 20131 +Total number of batches ... 316 +Average number of points per batch ... 63 +Average number of grid points per atom ... 6710 +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 0.3 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 11.4 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +Occupation numbers will be reassigned to an Aufbau configuration + **** ENERGY FILE WAS UPDATED (ho-h_cas_aDZ_scanSA.en.tmp) **** +Finished Guess after 0.3 sec +Maximum memory used throughout the entire GUESS-calculation: 3.6 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + ORCA-CASSCF +------------------------------------------------------------------------------- + +Setting up the integral package ... Building the CAS space ... done (35 configurations for Mult=3) +Building the CAS space ... done (45 configurations for Mult=1) + +SYSTEM-SPECIFIC SETTINGS: +Number of active electrons ... 6 +Number of active orbitals ... 5 +Total number of electrons ... 10 +Total number of orbitals ... 41 + +Determined orbital ranges: + Internal 0 - 1 ( 2 orbitals) + Active 2 - 6 ( 5 orbitals) + External 7 - 40 ( 34 orbitals) +Number of rotation parameters ... 248 + +CI-STEP: +CI strategy ... General CI +Number of multiplicity blocks ... 2 +BLOCK 0 WEIGHT= 0.5000 + Multiplicity ... 3 + #(Configurations) ... 35 + #(CSFs) ... 45 + #(Roots) ... 1 + ROOT=0 WEIGHT= 0.500000 + +BLOCK 1 WEIGHT= 0.5000 + Multiplicity ... 1 + #(Configurations) ... 45 + #(CSFs) ... 50 + #(Roots) ... 2 + ROOT=0 WEIGHT= 0.250000 + ROOT=1 WEIGHT= 0.250000 + + PrintLevel ... 1 + N(GuessMat) ... 2048 + MaxDim(CI) ... 10 + MaxIter(CI) ... 64 + Energy Tolerance CI ... 2.50e-09 + Residual Tolerance CI ... 2.50e-09 + Shift(CI) ... 1.00e-04 + +INTEGRAL-TRANSFORMATION-STEP: + Algorithm ... EXACT + +ORBITAL-IMPROVEMENT-STEP: + Algorithm ... SuperCI(PT) + Default Parametrization ... CAYLEY + Act-Act rotations ... depends on algorithm used + + Note: SuperCI(PT) will ignore FreezeIE, FreezeAct and FreezeGrad. In general Default settings are encouraged. + In conjunction with ShiftUp, ShiftDn or GradScaling the performance of SuperCI(PT) is less optimal. + + MaxRot ... 2.00e-01 + Max. no of vectors (DIIS) ... 15 + DThresh (cut-off) metric ... 1.00e-06 + Switch step at gradient ... 3.00e-02 + Switch step at iteration ... 50 + Switch step to ... SuperCI(PT) + +SCF-SETTINGS: + Incremental ... on + RIJCOSX approximation ... off + RI-JK approximation ... off + AO integral handling ... DIRECT + Integral Neglect Thresh ... 2.50e-11 + Primitive cutoff TCut ... 2.50e-12 + Energy convergence tolerance ... 2.50e-08 + Orbital gradient convergence ... 2.50e-04 + Max. number of iterations ... 75 + + +FINAL ORBITALS: + Active Orbitals ... natural + Internal Orbitals ... canonical + External Orbitals ... canonical + +------------------ +CAS-SCF ITERATIONS +------------------ + + +MACRO-ITERATION 1: + --- Inactive Energy E0 = -63.74876850 Eh +CI-ITERATION 0: + -75.888334567 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.987558447 0.000000000000 ( 0.00) + -75.874726314 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + + <<<<<<<<<<<<<<<<<>>>>>>>>>>>>>>>>> + +BLOCK 0 MULT= 3 NROOTS= 1 +ROOT 0: E= -75.8883345673 Eh + 0.96859 [ 34]: 22110 + 0.01676 [ 29]: 21120 + 0.01037 [ 3]: 02112 + +BLOCK 1 MULT= 1 NROOTS= 2 +ROOT 0: E= -75.9875584467 Eh + 0.74769 [ 44]: 22200 + 0.20211 [ 38]: 21210 + 0.03420 [ 31]: 20220 + 0.00760 [ 7]: 02202 +ROOT 1: E= -75.8747263141 Eh 3.070 eV 24763.8 cm**-1 + 0.95420 [ 43]: 22110 + 0.03205 [ 36]: 21120 + 0.01027 [ 5]: 02112 + + <<<<<<<<<<<<<<<<<>>>>>>>>>>>>>>>>> + + E(CAS)= -75.909738474 Eh DE= 0.000000e+00 + --- Energy gap subspaces: Ext-Act = -0.601 Act-Int = 0.380 + N(occ)= 1.97507 1.91227 1.24969 0.83744 0.02553 + ||g|| = 1.386605e-02 Max(G)= 1.293657e-02 Rot=6,0 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.000919181 Max(X)(2,1) = -0.000610829 + --- SFit(Active Orbitals) + +MACRO-ITERATION 2: + --- Inactive Energy E0 = -63.74819571 Eh +CI-ITERATION 0: + -75.888330879 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.987574492 0.000000000000 ( 0.00) + -75.874728495 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.909741186 Eh DE= -2.712440e-06 + --- Energy gap subspaces: Ext-Act = -0.601 Act-Int = 0.380 + N(occ)= 1.97508 1.91228 1.24969 0.83743 0.02552 + ||g|| = 1.344450e-03 Max(G)= 7.087939e-04 Rot=6,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.000399174 Max(X)(2,1) = 0.000308048 + --- SFit(Active Orbitals) + +MACRO-ITERATION 3: + --- Inactive Energy E0 = -63.74864777 Eh +CI-ITERATION 0: + -75.888331184 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.987573997 0.000000000000 ( 0.00) + -75.874728860 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.909741306 Eh DE= -1.196211e-07 + --- Energy gap subspaces: Ext-Act = -0.601 Act-Int = 0.380 + N(occ)= 1.97508 1.91228 1.24969 0.83743 0.02552 + ||g|| = 7.199280e-04 Max(G)= 4.920154e-04 Rot=6,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.000198200 Max(X)(2,1) = 0.000160893 + --- SFit(Active Orbitals) + +MACRO-ITERATION 4: + --- Inactive Energy E0 = -63.74892660 Eh +CI-ITERATION 0: + -75.888330964 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.987574675 0.000000000000 ( 0.00) + -75.874728816 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.909741355 Eh DE= -4.891440e-08 + --- Energy gap subspaces: Ext-Act = -0.601 Act-Int = 0.380 + N(occ)= 1.97507 1.91228 1.24969 0.83744 0.02553 + ||g|| = 3.882640e-04 Max(G)= 2.610078e-04 Rot=6,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.000174740 Max(X)(2,1) = 0.000151729 + --- SFit(Active Orbitals) + +MACRO-ITERATION 5: + --- Inactive Energy E0 = -63.74950941 Eh +CI-ITERATION 0: + -75.888330406 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.987576316 0.000000000000 ( 0.00) + -75.874728408 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.909741384 Eh DE= -2.927625e-08 + --- Energy gap subspaces: Ext-Act = -0.601 Act-Int = 0.381 + N(occ)= 1.97506 1.91228 1.24969 0.83744 0.02553 + ||g|| = 1.105773e-04 Max(G)= 5.351842e-05 Rot=6,0 + ---- THE CAS-SCF GRADIENT HAS CONVERGED ---- + --- FINALIZING ORBITALS --- + ---- DOING ONE FINAL ITERATION FOR PRINTING ---- + --- Canonicalize Internal Space + --- Canonicalize External Space + +MACRO-ITERATION 6: + --- Inactive Energy E0 = -63.74950941 Eh + --- All densities will be recomputed +CI-ITERATION 0: + -75.888330406 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.987576316 0.000000000000 ( 0.00) + -75.874728408 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.909741384 Eh DE= -6.495782e-11 + --- Energy gap subspaces: Ext-Act = -0.601 Act-Int = 0.381 + N(occ)= 1.97506 1.91228 1.24969 0.83744 0.02553 + ||g|| = 1.105774e-04 Max(G)= -5.351864e-05 Rot=6,0 +-------------- +CASSCF RESULTS +-------------- + +Final CASSCF energy : -75.909741384 Eh -2065.6091 eV + + +--------------------------------------------- +CAS-SCF STATES FOR BLOCK 0 MULT= 3 NROOTS= 1 +--------------------------------------------- + +ROOT 0: E= -75.8883304062 Eh + 0.96856 [ 34]: 22110 + 0.01680 [ 29]: 21120 + 0.01037 [ 3]: 02112 + + +--------------------------------------------- +CAS-SCF STATES FOR BLOCK 1 MULT= 1 NROOTS= 2 +--------------------------------------------- + +ROOT 0: E= -75.9875763157 Eh + 0.74783 [ 44]: 22200 + 0.20193 [ 38]: 21210 + 0.03423 [ 31]: 20220 + 0.00760 [ 7]: 02202 +ROOT 1: E= -75.8747284085 Eh 3.071 eV 24767.3 cm**-1 + 0.95416 [ 43]: 22110 + 0.03209 [ 36]: 21120 + 0.01027 [ 5]: 02112 + + +----------------------------- +SA-CASSCF TRANSITION ENERGIES +------------------------------ + +LOWEST ROOT (ROOT 0 ,MULT 1) = -75.987576316 Eh -2067.727 eV + +STATE ROOT MULT DE/a.u. DE/eV DE/cm**-1 + 1: 0 3 0.099246 2.701 21782.0 + 2: 1 1 0.112848 3.071 24767.3 + + +-------------- +DENSITY MATRIX +-------------- + + 0 1 2 3 4 + 0 1.975064 0.000000 -0.000000 -0.000000 0.000000 + 1 0.000000 1.912277 0.000000 -0.000000 -0.000000 + 2 -0.000000 0.000000 1.249689 0.000000 0.000000 + 3 -0.000000 -0.000000 0.000000 0.837435 0.000000 + 4 0.000000 -0.000000 0.000000 0.000000 0.025535 +Trace of the electron density: 6.000000 +Extracting Spin-Density from 2-RDM (MULT=3) ... done +Extracting Spin-Density from 2-RDM (MULT=1) ... done + +------------------- +SPIN-DENSITY MATRIX +------------------- + + 0 1 2 3 4 + 0 0.000180 -0.000081 0.000000 -0.001081 0.019988 + 1 -0.000081 0.009372 -0.000000 -0.064504 -0.004634 + 2 0.000000 -0.000000 0.499071 -0.000000 -0.000000 + 3 -0.001081 -0.064504 -0.000000 0.490409 -0.003462 + 4 0.019988 -0.004634 -0.000000 -0.003462 0.000968 +Trace of the spin density: 1.000000 + +----------------- +ENERGY COMPONENTS +----------------- + +One electron energy : -118.895918319 Eh -3235.3224 eV +Two electron energy : 35.604081275 Eh 968.8363 eV +Nuclear repulsion energy : 7.382095659 Eh 200.8770 eV + ---------------- + -75.909741384 + +Kinetic energy : 75.898601740 Eh 2065.3060 eV +Potential energy : -151.808343124 Eh -4130.9150 eV +Virial ratio : -2.000146770 + ---------------- + -75.909741384 + +Core energy : -63.749509412 Eh -1734.7123 eV + + +---------------------------- +LOEWDIN REDUCED ACTIVE MOs +---------------------------- + + 0 1 2 3 4 5 + -20.65508 -1.19827 -0.81742 -0.57202 -0.34800 -0.05506 + 2.00000 2.00000 1.97506 1.91228 1.24969 0.83744 + -------- -------- -------- -------- -------- -------- + 0 O s 99.4 72.3 2.5 0.1 0.0 5.0 + 0 O pz 0.0 0.0 0.0 0.0 93.0 0.0 + 0 O px 0.0 8.4 62.5 1.0 0.0 0.2 + 0 O py 0.0 0.8 1.0 76.9 0.0 19.5 + 1 H s 0.1 3.9 28.7 0.2 0.0 2.9 + 1 H pz 0.0 0.0 0.0 0.0 5.8 0.0 + 1 H px 0.4 8.8 2.6 0.1 0.0 0.5 + 1 H py 0.0 0.2 0.0 6.0 0.0 0.8 + 2 H s 0.0 1.6 0.1 14.4 0.0 58.8 + 2 H py 0.1 3.9 0.1 1.0 0.0 8.2 + + 6 7 8 9 10 11 + 0.65793 0.05702 0.09132 0.18391 0.18668 0.23330 + 0.02553 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 O s 6.4 0.5 1.5 2.8 0.0 1.3 + 0 O pz 0.0 0.0 0.0 0.0 92.3 0.0 + 0 O px 41.9 0.8 3.7 47.1 0.0 35.4 + 0 O py 0.0 4.9 0.6 38.7 0.0 40.7 + 0 O dx2y2 5.7 0.0 0.3 0.1 0.0 3.9 + 1 H s 32.7 90.6 0.5 2.0 0.0 4.8 + 1 H px 10.2 1.5 0.0 0.6 0.0 0.9 + 2 H s 0.3 1.1 92.2 2.9 0.0 5.2 + + +------------------------------------------------------------- + Forming the transition density ... done in 0.0 sec +------------------------------------------------------------- +Memory for address arrays ... done +Make address arrays ... done +Memory for buffers ... done +Setting up spin-function prototypes ... (MAXOPEN=4) 2 4 6 done +Trivial cases - DOMO's ... done ( 0.0 MB) +Number of open shells ... 2 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Number of open shells ... 4 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Coupling container construction done +Memory for address arrays ... done +Make address arrays ... done +Memory for buffers ... done +Setting up spin-function prototypes ... (MAXOPEN=4) 0 2 4 6 done +Trivial cases - DOMO's ... done ( 0.0 MB) +Number of open shells ... 0 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Number of open shells ... 2 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Number of open shells ... 4 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Coupling container construction done + +-------------- +CASSCF TIMINGS +-------------- + +Total time ... 3.5 sec +Sum of individual times ... 3.1 sec ( 89.5%) + +Calculation of AO operators + F(Core) operator ... 0.0 sec ( 1.2%) + G(Act) operator ... 0.1 sec ( 1.6%) +Calculation of MO transformed quantities + J(MO) operators ... 1.5 sec ( 41.3%) + AO->MO one electron integrals ... 0.0 sec ( 0.0%) +Configuration interaction steps + CI-setup phase ... 0.2 sec ( 4.8%) + CI-solution phase ... 1.4 sec ( 39.6%) + Generation of densities ... 0.0 sec ( 0.3%) +Orbital improvement steps + Orbital gradient ... 0.0 sec ( 0.1%) + O(1) converger ... 0.0 sec ( 0.3%) +CPCM steps + Total CPCM time ... 0.0 sec ( 0.1%) +Properties ... 0.0 sec ( 0.2%) + SOC integral calculation ... 0.0 sec ( 0.0%) + SSC RMEs (incl. integrals) ... 0.0 sec ( 0.0%) + SOC RMEs ... 0.0 sec ( 0.0%) + +Maximum memory used throughout the entire CASSCF-calculation: 36.1 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +------------------------------------------------------------------------------ + ORCA PROPERTY INTEGRAL CALCULATIONS +------------------------------------------------------------------------------ + +GBWName ... ho-h_cas_aDZ_scanSA.gbw +Number of atoms ... 3 +Number of basis functions ... 47 +Max core memory ... 2000 MB + +Dipole integrals ... YES +Quadrupole integrals ... NO +Linear momentum integrals ... NO +Angular momentum integrals ... YES +Higher moments length integrals ... NO +Higher moments velocity integrals ... NO +Kinetic energy integrals ... NO +GIAO right hand sides ... NO +GIAO dipole derivative integrals ... NO +SOC integrals ... NO +EPR diamagnetic integrals (GIAO) ... NO +EPR gauge integrals ... NO +Field gradient integrals ... NO ( 0 nuclei) +Spin-dipole/Fermi contact integrals ... NO ( 0 nuclei) +Contact density integrals ... NO ( 0 nuclei) +Nucleus-orbit integrals ... NO ( 0 nuclei) +Geometric perturbations ... NO ( 3 nuclei) + +Choice of electric origin ... Center of mass +Position of electric origin ... ( -0.2782, -1.7601, -0.0080) +Choice of magnetic origin ... GIAO +Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) + +Calculating integrals ... Electric Dipole (Length) done ( 0.0 sec) +Calculating integrals ... Angular Momentum (ElOri) done ( 0.0 sec) + +Property integrals calculated in 0.0 sec + +Maximum memory used throughout the entire PROPINT-calculation: 3.7 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + ORCA-CASSCF +------------------------------------------------------------------------------- + +Setting up the integral package ... done + + +========================================== +CASSCF UV, CD spectra and dipole moments +========================================== + +---------------------------------------------------------------------------------------------------- + ABSORPTION SPECTRUM VIA TRANSITION ELECTRIC DIPOLE MOMENTS +---------------------------------------------------------------------------------------------------- + Transition Energy Energy Wavelength fosc(D2) D2 DX DY DZ + (eV) (cm-1) (nm) (au**2) (au) (au) (au) +---------------------------------------------------------------------------------------------------- + 0-1A -> 1-1A 3.070748 24767.3 403.8 0.000139710 0.00186 -0.00000 0.00000 -0.04309 + +------------------------------------------------------------------------------------------ + CD SPECTRUM VIA TRANSITION ELECTRIC DIPOLE MOMENTS +------------------------------------------------------------------------------------------ + Transition Energy Energy Wavelength R MX MY MZ + (eV) (cm-1) (nm) (1e40*cgs) (au) (au) (au) +------------------------------------------------------------------------------------------ + 0-1A -> 1-1A 3.070748 24767.3 403.8 0.00000 0.37938 0.04241 0.00000 +Calculating Transition_Moments ... + +-------------- +CASSCF TIMINGS +-------------- + +Total time ... 0.3 sec +Sum of individual times ... 0.1 sec ( 47.7%) + +Calculation of AO operators +Calculation of MO transformed quantities +Configuration interaction steps + CI-setup phase ... 0.1 sec ( 47.7%) +Orbital improvement steps + +Maximum memory used throughout the entire CASSCF-calculation: 36.1 MB + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -75.909741384133 +------------------------- -------------------- + + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) +Two-electron gradient (SHARK) ... done ( 0.0 sec) + +WARNING: THERE ARE 3 CONSTRAINED CARTESIAN COORDINATES + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 O : -0.002453219 0.019482544 0.000000000 + 2 H : -0.000109478 0.000008413 0.000000000 + 3 H : 0.002562697 -0.019490957 0.000000000 + +Difference to translation invariance: + : 0.0000000000 0.0000000000 0.0000000000 + +Difference to rotation invariance: + : -0.0000000000 0.0000000000 0.0000040367 + +Norm of the Cartesian gradient ... 0.0277860525 +RMS gradient ... 0.0092620175 +MAX gradient ... 0.0194909574 + +------- +TIMINGS +------- + +Total SCF gradient time .... 0.028 sec + +Densities .... 0.001 sec ( 2.8%) +One electron gradient .... 0.004 sec ( 15.6%) +Two electron gradient .... 0.019 sec ( 67.2%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 12.9 MB +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (2022 redundants) done +Validating the new internal coordinates .... (2022 redundants) done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 3 +Number of internal coordinates .... 6 +Current Energy .... -75.909741384 Eh +Current gradient norm .... 0.027786052 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.450 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.999999557 +Lowest eigenvalues of augmented Hessian: + -0.000000034 0.014161032 0.401517369 164.162527642 347.739822785 +Length of the computed step .... 0.000941092 +The final length of the internal step .... 0.000941092 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0003841992 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0001943796 RMS(Int)= 0.0003841896 +Imposing constraints: + Iter 0: RMS(Cart)= 0.0000001960 RMS(Int)= 0.0000003044 +CONVERGED +done +Storing new coordinates .... done +The predicted energy change is .... -0.000000017 +Previously predicted energy change .... -0.000000868 +Actually observed energy change .... -0.000000965 +Ratio of predicted to observed change .... 1.111852523 +New trust radius .... 0.675000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0000009647 0.0000050000 YES + RMS gradient 0.0000387779 0.0001000000 YES + MAX gradient 0.0000858137 0.0003000000 YES + RMS step 0.0003841992 0.0020000000 YES + MAX step 0.0007406472 0.0040000000 YES + ........................................................ + Max(Bonds) 0.0004 Max(Angles) 0.02 + Max(Dihed) 0.00 Max(Improp) 0.00 + --------------------------------------------------------------------- + + ***********************HURRAY******************** + *** THE OPTIMIZATION HAS CONVERGED *** + ************************************************* + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + + --- Optimized Parameters --- + (Angstroem and degrees) + + Definition OldVal dE/dq Step FinalVal + ---------------------------------------------------------------------------- + 1. B(H 1,O 0) 0.9811 0.001425 0.0001 0.9812 + 2. B(H 2,O 0) 1.5200 -0.014362 -0.0000 1.5200 C + 3. B(H 2,H 1) 1.8775 -0.005090 0.0004 1.8779 + 4. A(H 1,O 0,H 2) 94.85 0.004233 0.02 94.87 + 5. A(O 0,H 1,H 2) 53.77 -0.005357 -0.02 53.76 + 6. A(O 0,H 2,H 1) 31.38 0.001125 -0.00 31.37 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 9.124 %) +Internal coordinates : 0.000 s ( 0.433 %) +B/P matrices and projection : 0.000 s ( 3.097 %) +Hessian update/contruction : 0.001 s (45.721 %) +Making the step : 0.000 s ( 1.465 %) +Converting the step to Cartesian: 0.000 s ( 0.866 %) +Storing new data : 0.001 s (16.683 %) +Checking convergence : 0.000 s ( 0.233 %) +Final printing : 0.001 s (22.278 %) +Total time : 0.003 s + ******************************************************* + *** FINAL ENERGY EVALUATION AT THE STATIONARY POINT *** + *** (AFTER 6 CYCLES) *** + ******************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + O -0.191002 -1.018151 -0.004254 + H 0.789173 -0.973577 -0.004254 + H -0.388739 0.488932 -0.004254 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 O 8.0000 0 15.999 -0.360941 -1.924026 -0.008039 + 1 H 1.0000 0 1.008 1.491321 -1.839794 -0.008039 + 2 H 1.0000 0 1.008 -0.734611 0.923948 -0.008039 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + H 1 0 0 0.981187807080 0.00000000 0.00000000 + H 1 2 0 1.519999954829 94.87106355 0.00000000 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + H 1 0 0 1.854176241324 0.00000000 0.00000000 + H 1 2 0 2.872383638199 94.87106355 0.00000000 + +--------------------- +BASIS SET INFORMATION +--------------------- +There are 2 groups of distinct atoms + + Group 1 Type O : 18s5p2d contracted to 4s3p2d pattern {8811/311/11} + Group 2 Type H : 5s2p contracted to 3s2p pattern {311/11} + +Atom 0O basis set group => 1 +Atom 1H basis set group => 2 +Atom 2H basis set group => 2 + +------------------------- +BASIS SET IN INPUT FORMAT +------------------------- + + # Basis set for element : H + NewGTO H + S 3 + 1 13.0100000000 0.0334987264 + 2 1.9620000000 0.2348008012 + 3 0.4446000000 0.8136829579 + S 1 + 1 0.1220000000 1.0000000000 + S 1 + 1 0.0297400000 1.0000000000 + P 1 + 1 0.7270000000 1.0000000000 + P 1 + 1 0.1410000000 1.0000000000 + end; + + # Basis set for element : O + NewGTO O + S 8 + 1 11720.0000000000 0.0007096459 + 2 1759.0000000000 0.0054672723 + 3 400.8000000000 0.0278231186 + 4 113.7000000000 0.1047477397 + 5 37.0300000000 0.2829208464 + 6 13.2700000000 0.4484952387 + 7 5.0250000000 0.2708168852 + 8 1.0130000000 0.0154502916 + S 8 + 1 11720.0000000000 -0.0003144434 + 2 1759.0000000000 -0.0024821377 + 3 400.8000000000 -0.0123163554 + 4 113.7000000000 -0.0505389173 + 5 37.0300000000 -0.1393849033 + 6 13.2700000000 -0.3250774948 + 7 5.0250000000 -0.2298483076 + 8 1.0130000000 1.0953793468 + S 1 + 1 0.3023000000 1.0000000000 + S 1 + 1 0.0789600000 1.0000000000 + P 3 + 1 17.7000000000 0.0626791663 + 2 3.8540000000 0.3335365659 + 3 1.0460000000 0.7412396416 + P 1 + 1 0.2753000000 1.0000000000 + P 1 + 1 0.0685600000 1.0000000000 + D 1 + 1 1.1850000000 1.0000000000 + D 1 + 1 0.3320000000 1.0000000000 + end; + + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA STARTUP CALCULATIONS +------------------------------------------------------------------------------ +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021, v3 2022-2024 +------------------------------------------------------------------------------ + + +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 3 +Number of basis functions ... 47 +Number of shells ... 25 +Maximum angular momentum ... 2 +Integral batch strategy ... SHARK/LIBINT Hybrid +RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) +Printlevel ... 1 +Contraction scheme used ... PARTIAL GENERAL contraction +Prescreening option ... SCHWARTZ + Thresh ... 2.500e-11 + Tcut ... 2.500e-12 + Tpresel ... 2.500e-12 +Coulomb Range Separation ... NOT USED +Exchange Range Separation ... NOT USED +Multipole approximations ... NOT USED +Finite Nucleus Model ... NOT USED +CABS basis ... NOT available +Auxiliary Coulomb fitting basis ... NOT available +Auxiliary J/K fitting basis ... NOT available +Auxiliary Correlation fitting basis ... NOT available +Auxiliary 'external' fitting basis ... NOT available + +Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 25 +Save PGC pre-screening integrals ... done ( 0.0 sec) Dimension = 25 +Calculate PGC overlap integrals ... done ( 0.0 sec) Dimension = 19 +Calculating pre-screening integrals (ORCA) ... done ( 0.1 sec) Dimension = 19 +Check shell pair data ... done ( 0.0 sec) +Shell pair information +Shell pair cut-off parameter TPreSel ... 2.5e-12 +Total number of shell pairs ... 325 +Shell pairs after pre-screening ... 325 +Total number of primitive shell pairs ... 505 +Primitive shell pairs kept ... 491 + la=0 lb=0: 136 shell pairs + la=1 lb=0: 112 shell pairs + la=1 lb=1: 28 shell pairs + la=2 lb=0: 32 shell pairs + la=2 lb=1: 14 shell pairs + la=2 lb=2: 3 shell pairs + +Calculating one electron integrals ... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 7.381523646250 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 3.124e-03 +Time for diagonalization ... 0.000 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.001 sec +Total time needed ... 0.005 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit +Diffuse basis detected: some atoms will have their outermost + angular grid increased by 1. + +Total number of grid points ... 13579 +Total number of batches ... 214 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4526 + +--------------------- +SHARK GRID GENERATION +--------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit +Diffuse basis detected: some atoms will have their outermost + angular grid increased by 1. +Steep s-basis detected: some atoms will have their radial + grid points doubled. + +Total number of grid points ... 20131 +Total number of batches ... 316 +Average number of points per batch ... 63 +Average number of grid points per atom ... 6710 +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 0.3 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 11.4 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + ORCA GUESS + Start orbitals & Density for SCF / CASSCF +------------------------------------------------------------------------------- + +------------ +SCF SETTINGS +------------ +Hamiltonian: + Ab initio Hamiltonian Method .... Hartree-Fock(GTOs) + + +General Settings: + Integral files IntName .... ho-h_cas_aDZ_scanSA + Hartree-Fock type HFTyp .... CASSCF + Total Charge Charge .... 0 + Multiplicity Mult .... 1 + Number of Electrons NEL .... 10 + Basis Dimension Dim .... 41 + Nuclear Repulsion ENuc .... 7.3815236463 Eh + +--------------------- +INITIAL GUESS: MOREAD +--------------------- +Guess MOs are being read from file: ho-h_cas_aDZ_scanSA.gbw +Input Geometry matches current geometry (good) +Input basis set matches current basis set (good) +Occupation numbers will be reassigned to an Aufbau configuration +MOs were renormalized +Gram-Schmidt orthogonalization of all MOs with pivot on actives + ------------------ + INITIAL GUESS DONE ( 0.0 sec) + ------------------ + **** ENERGY FILE WAS UPDATED (ho-h_cas_aDZ_scanSA.en.tmp) **** +Finished Guess after 0.3 sec +Maximum memory used throughout the entire GUESS-calculation: 3.6 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + ORCA-CASSCF +------------------------------------------------------------------------------- + +Setting up the integral package ... Building the CAS space ... done (35 configurations for Mult=3) +Building the CAS space ... done (45 configurations for Mult=1) + +SYSTEM-SPECIFIC SETTINGS: +Number of active electrons ... 6 +Number of active orbitals ... 5 +Total number of electrons ... 10 +Total number of orbitals ... 41 + +Determined orbital ranges: + Internal 0 - 1 ( 2 orbitals) + Active 2 - 6 ( 5 orbitals) + External 7 - 40 ( 34 orbitals) +Number of rotation parameters ... 248 + +CI-STEP: +CI strategy ... General CI +Number of multiplicity blocks ... 2 +BLOCK 0 WEIGHT= 0.5000 + Multiplicity ... 3 + #(Configurations) ... 35 + #(CSFs) ... 45 + #(Roots) ... 1 + ROOT=0 WEIGHT= 0.500000 + +BLOCK 1 WEIGHT= 0.5000 + Multiplicity ... 1 + #(Configurations) ... 45 + #(CSFs) ... 50 + #(Roots) ... 2 + ROOT=0 WEIGHT= 0.250000 + ROOT=1 WEIGHT= 0.250000 + + PrintLevel ... 1 + N(GuessMat) ... 2048 + MaxDim(CI) ... 10 + MaxIter(CI) ... 64 + Energy Tolerance CI ... 2.50e-09 + Residual Tolerance CI ... 2.50e-09 + Shift(CI) ... 1.00e-04 + +INTEGRAL-TRANSFORMATION-STEP: + Algorithm ... EXACT + +ORBITAL-IMPROVEMENT-STEP: + Algorithm ... SuperCI(PT) + Default Parametrization ... CAYLEY + Act-Act rotations ... depends on algorithm used + + Note: SuperCI(PT) will ignore FreezeIE, FreezeAct and FreezeGrad. In general Default settings are encouraged. + In conjunction with ShiftUp, ShiftDn or GradScaling the performance of SuperCI(PT) is less optimal. + + MaxRot ... 2.00e-01 + Max. no of vectors (DIIS) ... 15 + DThresh (cut-off) metric ... 1.00e-06 + Switch step at gradient ... 3.00e-02 + Switch step at iteration ... 50 + Switch step to ... SuperCI(PT) + +SCF-SETTINGS: + Incremental ... on + RIJCOSX approximation ... off + RI-JK approximation ... off + AO integral handling ... DIRECT + Integral Neglect Thresh ... 2.50e-11 + Primitive cutoff TCut ... 2.50e-12 + Energy convergence tolerance ... 2.50e-08 + Orbital gradient convergence ... 2.50e-04 + Max. number of iterations ... 75 + + +FINAL ORBITALS: + Active Orbitals ... natural + Internal Orbitals ... canonical + External Orbitals ... canonical + +------------------ +CAS-SCF ITERATIONS +------------------ + + +MACRO-ITERATION 1: + --- Inactive Energy E0 = -63.74990379 Eh +CI-ITERATION 0: + -75.888331812 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.987572340 0.000000000000 ( 0.00) + -75.874729470 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + + <<<<<<<<<<<<<<<<<>>>>>>>>>>>>>>>>> + +BLOCK 0 MULT= 3 NROOTS= 1 +ROOT 0: E= -75.8883318123 Eh + 0.96855 [ 34]: 22110 + 0.01680 [ 29]: 21120 + 0.01037 [ 3]: 02112 + +BLOCK 1 MULT= 1 NROOTS= 2 +ROOT 0: E= -75.9875723398 Eh + 0.74782 [ 44]: 22200 + 0.20193 [ 38]: 21210 + 0.03423 [ 31]: 20220 + 0.00760 [ 7]: 02202 +ROOT 1: E= -75.8747294701 Eh 3.071 eV 24766.1 cm**-1 + 0.95416 [ 43]: 22110 + 0.03209 [ 36]: 21120 + 0.01028 [ 5]: 02112 + + <<<<<<<<<<<<<<<<<>>>>>>>>>>>>>>>>> + + E(CAS)= -75.909741359 Eh DE= 0.000000e+00 + --- Energy gap subspaces: Ext-Act = -0.601 Act-Int = 0.381 + N(occ)= 1.97505 1.91228 1.24969 0.83744 0.02555 + ||g|| = 1.758829e-03 Max(G)= -1.651724e-03 Rot=6,0 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.000094660 Max(X)(6,1) = -0.000052923 + --- SFit(Active Orbitals) + +MACRO-ITERATION 2: + --- Inactive Energy E0 = -63.74993334 Eh +CI-ITERATION 0: + -75.888331585 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.987573070 0.000000000000 ( 0.00) + -75.874729359 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.909741400 Eh DE= -4.126217e-08 + --- Energy gap subspaces: Ext-Act = -0.601 Act-Int = 0.381 + N(occ)= 1.97505 1.91228 1.24969 0.83744 0.02555 + ||g|| = 1.761209e-04 Max(G)= -9.527772e-05 Rot=6,1 + ---- THE CAS-SCF GRADIENT HAS CONVERGED ---- + --- FINALIZING ORBITALS --- + ---- DOING ONE FINAL ITERATION FOR PRINTING ---- + --- Canonicalize Internal Space + --- Canonicalize External Space + +MACRO-ITERATION 3: + --- Inactive Energy E0 = -63.74993334 Eh + --- All densities will be recomputed +CI-ITERATION 0: + -75.888331585 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.987573070 0.000000000000 ( 0.00) + -75.874729359 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.909741400 Eh DE= -5.684342e-14 + --- Energy gap subspaces: Ext-Act = -0.601 Act-Int = 0.381 + N(occ)= 1.97505 1.91228 1.24969 0.83744 0.02555 + ||g|| = 1.761209e-04 Max(G)= 9.527743e-05 Rot=6,1 +-------------- +CASSCF RESULTS +-------------- + +Final CASSCF energy : -75.909741400 Eh -2065.6091 eV + +---------------- +ORBITAL ENERGIES +---------------- + + NO OCC E(Eh) E(eV) + 0 2.0000 -20.655079 -562.0533 + 1 2.0000 -1.198281 -32.6069 + 2 1.9751 -0.817325 -22.2405 + 3 1.9123 -0.572015 -15.5653 + 4 1.2497 -0.347993 -9.4694 + 5 0.8374 -0.055049 -1.4980 + 6 0.0255 0.657750 17.8983 + 7 0.0000 0.057015 1.5515 + 8 0.0000 0.091323 2.4850 + 9 0.0000 0.183908 5.0044 + 10 0.0000 0.186681 5.0798 + 11 0.0000 0.233303 6.3485 + 12 0.0000 0.292899 7.9702 + 13 0.0000 0.338106 9.2003 + 14 0.0000 0.372291 10.1306 + 15 0.0000 0.386890 10.5278 + 16 0.0000 0.469992 12.7891 + 17 0.0000 0.514533 14.0011 + 18 0.0000 0.516034 14.0420 + 19 0.0000 0.764773 20.8105 + 20 0.0000 0.920373 25.0446 + 21 0.0000 1.056086 28.7376 + 22 0.0000 1.091679 29.7061 + 23 0.0000 1.095273 29.8039 + 24 0.0000 1.129264 30.7288 + 25 0.0000 1.239855 33.7382 + 26 0.0000 1.378140 37.5011 + 27 0.0000 1.545807 42.0635 + 28 0.0000 1.697898 46.2022 + 29 0.0000 1.874585 51.0101 + 30 0.0000 1.888444 51.3872 + 31 0.0000 2.019709 54.9591 + 32 0.0000 2.127208 57.8843 + 33 0.0000 2.377022 64.6821 + 34 0.0000 2.611299 71.0571 + 35 0.0000 2.816362 76.6371 + 36 0.0000 3.577014 97.3355 + 37 0.0000 3.619314 98.4865 + 38 0.0000 3.626716 98.6880 + 39 0.0000 3.678040 100.0846 + 40 0.0000 4.064951 110.6129 + + +--------------------------------------------- +CAS-SCF STATES FOR BLOCK 0 MULT= 3 NROOTS= 1 +--------------------------------------------- + +ROOT 0: E= -75.8883315854 Eh + 0.96855 [ 34]: 22110 + 0.01680 [ 29]: 21120 + 0.01037 [ 3]: 02112 + + +--------------------------------------------- +CAS-SCF STATES FOR BLOCK 1 MULT= 1 NROOTS= 2 +--------------------------------------------- + +ROOT 0: E= -75.9875730699 Eh + 0.74782 [ 44]: 22200 + 0.20193 [ 38]: 21210 + 0.03423 [ 31]: 20220 + 0.00760 [ 7]: 02202 +ROOT 1: E= -75.8747293589 Eh 3.071 eV 24766.3 cm**-1 + 0.95416 [ 43]: 22110 + 0.03209 [ 36]: 21120 + 0.01028 [ 5]: 02112 + + +----------------------------- +SA-CASSCF TRANSITION ENERGIES +------------------------------ + +LOWEST ROOT (ROOT 0 ,MULT 1) = -75.987573070 Eh -2067.727 eV + +STATE ROOT MULT DE/a.u. DE/eV DE/cm**-1 + 1: 0 3 0.099241 2.700 21781.0 + 2: 1 1 0.112844 3.071 24766.3 + + +-------------- +DENSITY MATRIX +-------------- + + 0 1 2 3 4 + 0 1.975054 0.000000 0.000000 0.000000 -0.000000 + 1 0.000000 1.912276 -0.000000 -0.000000 -0.000000 + 2 0.000000 -0.000000 1.249689 -0.000000 0.000000 + 3 0.000000 -0.000000 -0.000000 0.837436 -0.000000 + 4 -0.000000 -0.000000 0.000000 -0.000000 0.025545 +Trace of the electron density: 6.000000 +Extracting Spin-Density from 2-RDM (MULT=3) ... done +Extracting Spin-Density from 2-RDM (MULT=1) ... done + +------------------- +SPIN-DENSITY MATRIX +------------------- + + 0 1 2 3 4 + 0 0.000180 -0.000081 -0.000000 -0.001081 -0.019993 + 1 -0.000081 0.009372 0.000000 -0.064504 0.004634 + 2 -0.000000 0.000000 0.499071 0.000000 0.000000 + 3 -0.001081 -0.064504 0.000000 0.490408 0.003461 + 4 -0.019993 0.004634 0.000000 0.003461 0.000968 +Trace of the spin density: 1.000000 + +----------------- +ENERGY COMPONENTS +----------------- + +One electron energy : -118.894942060 Eh -3235.2959 eV +Two electron energy : 35.603677013 Eh 968.8253 eV +Nuclear repulsion energy : 7.381523646 Eh 200.8615 eV + ---------------- + -75.909741400 + +Kinetic energy : 75.898386247 Eh 2065.3001 eV +Potential energy : -151.808127647 Eh -4130.9092 eV +Virial ratio : -2.000149610 + ---------------- + -75.909741400 + +Core energy : -63.749933344 Eh -1734.7239 eV + + +---------------------------- +LOEWDIN ORBITAL-COMPOSITIONS +---------------------------- + + 0 1 2 3 4 5 + -20.65508 -1.19828 -0.81732 -0.57201 -0.34799 -0.05505 + 2.00000 2.00000 1.97505 1.91228 1.24969 0.83744 + -------- -------- -------- -------- -------- -------- + 0 O s 99.4 72.3 2.5 0.1 0.0 5.0 + 0 O pz 0.0 0.0 0.0 0.0 93.0 0.0 + 0 O px 0.0 8.4 62.6 1.0 0.0 0.2 + 0 O py 0.0 0.8 1.0 76.9 0.0 19.5 + 0 O dz2 0.0 0.0 0.3 0.1 0.0 1.1 + 0 O dx2y2 0.0 0.0 1.0 0.3 0.0 2.8 + 0 O dxy 0.0 0.0 0.0 0.0 0.0 0.2 + 1 H s 0.1 3.9 28.7 0.2 0.0 2.9 + 1 H pz 0.0 0.0 0.0 0.0 5.8 0.0 + 1 H px 0.4 8.8 2.6 0.1 0.0 0.5 + 1 H py 0.0 0.2 0.0 6.0 0.0 0.8 + 2 H s 0.0 1.6 0.1 14.4 0.0 58.8 + 2 H pz 0.0 0.0 0.0 0.0 1.1 0.0 + 2 H px 0.0 0.0 1.1 0.0 0.0 0.1 + 2 H py 0.1 3.9 0.1 1.0 0.0 8.2 + + 6 7 8 9 10 11 + 0.65775 0.05702 0.09132 0.18391 0.18668 0.23330 + 0.02555 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 O s 6.4 0.5 1.5 2.8 0.0 1.3 + 0 O pz 0.0 0.0 0.0 0.0 92.3 0.0 + 0 O px 41.9 0.8 3.7 47.1 0.0 35.4 + 0 O py 0.0 4.9 0.6 38.7 0.0 40.7 + 0 O dz2 1.7 0.1 0.0 1.5 0.0 0.0 + 0 O dxz 0.0 0.0 0.0 0.0 0.2 0.0 + 0 O dyz 0.0 0.0 0.0 0.0 0.1 0.0 + 0 O dx2y2 5.7 0.0 0.3 0.1 0.0 3.9 + 0 O dxy 0.1 0.0 0.0 0.1 0.0 0.1 + 1 H s 32.7 90.6 0.5 2.0 0.0 4.8 + 1 H pz 0.0 0.0 0.0 0.0 3.4 0.0 + 1 H px 10.2 1.5 0.0 0.6 0.0 0.9 + 1 H py 0.1 0.2 0.0 1.2 0.0 4.3 + 2 H s 0.3 1.1 92.2 2.9 0.0 5.2 + 2 H pz 0.0 0.0 0.0 0.0 4.0 0.0 + 2 H px 0.5 0.0 0.2 2.5 0.0 2.1 + 2 H py 0.4 0.4 0.8 0.5 0.0 1.4 + + 12 13 14 15 16 17 + 0.29290 0.33811 0.37229 0.38689 0.46999 0.51453 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 O s 78.4 1.1 0.0 0.0 5.0 4.3 + 0 O pz 0.0 0.0 1.7 9.2 0.0 0.0 + 0 O px 2.0 2.4 0.0 0.0 3.2 0.5 + 0 O py 2.1 3.8 0.0 0.0 1.2 2.3 + 0 O dz2 5.0 0.2 0.0 0.0 1.2 0.9 + 0 O dxz 0.0 0.0 1.0 7.7 0.0 0.0 + 0 O dyz 0.0 0.0 4.2 1.1 0.0 0.0 + 0 O dx2y2 0.1 0.2 0.0 0.0 0.4 1.6 + 0 O dxy 0.4 5.7 0.0 0.0 0.1 1.7 + 1 H s 1.0 0.3 0.0 0.0 4.8 0.8 + 1 H pz 0.0 0.0 11.0 73.7 0.0 0.0 + 1 H px 0.0 1.3 0.0 0.0 80.0 0.4 + 1 H py 0.7 32.9 0.0 0.0 3.0 14.1 + 2 H s 3.5 0.3 0.0 0.0 0.8 6.1 + 2 H pz 0.0 0.0 82.1 8.2 0.0 0.0 + 2 H px 1.5 49.9 0.0 0.0 0.1 21.6 + 2 H py 5.3 2.0 0.0 0.0 0.2 45.5 + + 18 19 20 21 22 23 + 0.51603 0.76477 0.92037 1.05609 1.09168 1.09527 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 O s 2.5 2.5 3.7 0.0 0.0 0.5 + 0 O pz 0.0 0.0 0.0 1.0 4.9 0.0 + 0 O px 4.4 3.4 0.3 0.0 0.0 0.7 + 0 O py 6.4 1.1 1.0 0.0 0.0 5.6 + 0 O dz2 0.1 7.0 8.5 0.0 0.0 28.0 + 0 O dxz 0.0 0.0 0.0 0.1 81.0 0.0 + 0 O dyz 0.0 0.0 0.0 92.4 0.1 0.0 + 0 O dx2y2 0.9 8.3 1.0 0.0 0.0 5.8 + 0 O dxy 0.3 0.1 0.4 0.0 0.0 40.1 + 1 H s 0.5 66.4 6.3 0.0 0.0 1.4 + 1 H pz 0.0 0.0 0.0 0.0 13.8 0.0 + 1 H px 2.2 0.7 0.1 0.0 0.0 0.6 + 1 H py 33.0 0.1 0.3 0.0 0.0 7.9 + 2 H s 2.3 9.4 75.4 0.0 0.0 5.2 + 2 H pz 0.0 0.0 0.0 6.5 0.2 0.0 + 2 H px 19.2 0.3 0.3 0.0 0.0 3.5 + 2 H py 28.3 0.6 2.6 0.0 0.0 0.6 + + 24 25 26 27 28 29 + 1.12926 1.23985 1.37814 1.54581 1.69790 1.87459 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 O s 0.7 3.7 0.0 10.0 14.7 0.0 + 0 O pz 0.0 0.0 92.3 0.0 0.0 1.1 + 0 O px 0.8 31.3 0.0 8.0 13.7 0.0 + 0 O py 7.4 0.8 0.0 51.0 9.9 0.0 + 0 O dz2 34.7 1.0 0.0 6.5 1.3 0.0 + 0 O dxz 0.0 0.0 2.3 0.0 0.0 1.6 + 0 O dyz 0.0 0.0 0.1 0.0 0.0 1.8 + 0 O dx2y2 0.4 45.2 0.0 3.5 7.1 0.0 + 0 O dxy 36.7 1.7 0.0 0.3 0.1 0.0 + 1 H s 4.4 10.2 0.0 6.7 5.4 0.0 + 1 H pz 0.0 0.0 3.1 0.0 0.0 11.1 + 1 H px 1.1 1.7 0.0 1.7 2.3 0.0 + 1 H py 5.3 0.1 0.0 1.4 0.9 0.0 + 2 H s 4.9 3.5 0.0 1.7 1.2 0.0 + 2 H pz 0.0 0.0 2.2 0.0 0.0 84.4 + 2 H px 2.0 0.5 0.0 4.4 2.2 0.0 + 2 H py 1.5 0.4 0.0 4.8 41.4 0.0 + + 30 31 32 33 34 35 + 1.88844 2.01971 2.12721 2.37702 2.61130 2.81636 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 O s 2.8 0.0 2.6 17.7 2.7 45.5 + 0 O pz 0.0 4.3 0.0 0.0 0.0 0.0 + 0 O px 0.8 0.0 3.4 7.5 6.7 5.8 + 0 O py 0.7 0.0 0.4 3.1 16.8 2.7 + 0 O dz2 0.1 0.0 0.1 0.3 3.4 8.5 + 0 O dxz 0.0 8.4 0.0 0.0 0.0 0.0 + 0 O dyz 0.0 0.5 0.0 0.0 0.0 0.0 + 0 O dx2y2 0.1 0.0 0.7 2.6 14.5 14.2 + 0 O dxy 1.0 0.0 12.8 0.2 0.3 0.2 + 1 H s 0.3 0.0 1.4 1.0 6.4 8.8 + 1 H pz 0.0 75.8 0.0 0.0 0.0 0.0 + 1 H px 0.0 0.0 0.3 60.3 10.1 2.9 + 1 H py 30.0 0.0 45.7 1.7 7.4 0.6 + 2 H s 0.1 0.0 0.5 1.1 5.4 0.8 + 2 H pz 0.0 11.1 0.0 0.0 0.0 0.0 + 2 H px 61.8 0.0 23.6 0.0 0.8 1.4 + 2 H py 2.2 0.0 8.6 4.6 25.5 8.5 + + 36 37 38 39 40 + 3.57701 3.61931 3.62672 3.67804 4.06495 + 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- + 0 O s 0.0 0.0 0.3 0.2 9.2 + 0 O pz 0.1 0.2 0.0 0.0 0.0 + 0 O px 0.0 0.0 0.0 0.2 3.8 + 0 O py 0.0 0.0 0.5 0.3 0.1 + 0 O dz2 0.0 0.0 51.1 24.0 13.5 + 0 O dxz 0.3 97.3 0.0 0.0 0.0 + 0 O dyz 99.5 0.3 0.0 0.0 0.0 + 0 O dx2y2 0.0 0.0 17.1 5.0 57.2 + 0 O dxy 0.0 0.0 29.8 67.4 0.2 + 1 H s 0.0 0.0 0.1 0.2 7.3 + 1 H pz 0.0 2.2 0.0 0.0 0.0 + 1 H px 0.0 0.0 0.1 0.0 8.4 + 1 H py 0.0 0.0 0.4 1.7 0.0 + 2 H s 0.0 0.0 0.3 0.6 0.1 + 2 H pz 0.1 0.0 0.0 0.0 0.0 + 2 H px 0.0 0.0 0.0 0.1 0.1 + 2 H py 0.0 0.0 0.3 0.3 0.1 + +---------------------------- +LOEWDIN REDUCED ACTIVE MOs +---------------------------- + + 0 1 2 3 4 5 + -20.65508 -1.19828 -0.81732 -0.57201 -0.34799 -0.05505 + 2.00000 2.00000 1.97505 1.91228 1.24969 0.83744 + -------- -------- -------- -------- -------- -------- + 0 O s 99.4 72.3 2.5 0.1 0.0 5.0 + 0 O pz 0.0 0.0 0.0 0.0 93.0 0.0 + 0 O px 0.0 8.4 62.6 1.0 0.0 0.2 + 0 O py 0.0 0.8 1.0 76.9 0.0 19.5 + 1 H s 0.1 3.9 28.7 0.2 0.0 2.9 + 1 H pz 0.0 0.0 0.0 0.0 5.8 0.0 + 1 H px 0.4 8.8 2.6 0.1 0.0 0.5 + 1 H py 0.0 0.2 0.0 6.0 0.0 0.8 + 2 H s 0.0 1.6 0.1 14.4 0.0 58.8 + 2 H py 0.1 3.9 0.1 1.0 0.0 8.2 + + 6 7 8 9 10 11 + 0.65775 0.05702 0.09132 0.18391 0.18668 0.23330 + 0.02555 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 O s 6.4 0.5 1.5 2.8 0.0 1.3 + 0 O pz 0.0 0.0 0.0 0.0 92.3 0.0 + 0 O px 41.9 0.8 3.7 47.1 0.0 35.4 + 0 O py 0.0 4.9 0.6 38.7 0.0 40.7 + 0 O dx2y2 5.7 0.0 0.3 0.1 0.0 3.9 + 1 H s 32.7 90.6 0.5 2.0 0.0 4.8 + 1 H px 10.2 1.5 0.0 0.6 0.0 0.9 + 2 H s 0.3 1.1 92.2 2.9 0.0 5.2 + +------------------------------------------------------------------------------ + ORCA POPULATION ANALYSIS +------------------------------------------------------------------------------ +Input electron density ... ho-h_cas_aDZ_scanSA.scfp +Input spin density ... ho-h_cas_aDZ_scanSA.scfr +BaseName (.gbw .S,...) ... ho-h_cas_aDZ_scanSA + + ******************************** + * MULLIKEN POPULATION ANALYSIS * + ******************************** + +------------------------------------------ +MULLIKEN ATOMIC CHARGES AND SPIN DENSITIES +------------------------------------------ + 0 O : -0.191605 0.523044 + 1 H : 0.216767 -0.023165 + 2 H : -0.025162 0.500121 +Sum of atomic charges : -0.0000000 +Sum of atomic spin densities: 1.0000000 + +--------------------------------------------------- +MULLIKEN REDUCED ORBITAL CHARGES AND SPIN DENSITIES +--------------------------------------------------- +CHARGE + 0 O s : 3.894111 s : 3.894111 + pz : 1.236175 p : 4.290920 + px : 1.328532 + py : 1.726212 + dz2 : 0.001700 d : 0.006574 + dxz : 0.001188 + dyz : 0.000131 + dx2y2 : 0.002080 + dxy : 0.001474 + 1 H s : 0.713832 s : 0.713832 + pz : 0.010962 p : 0.069401 + px : 0.036578 + py : 0.021861 + 2 H s : 1.014616 s : 1.014616 + pz : 0.001232 p : 0.010546 + px : 0.004033 + py : 0.005282 + +SPIN + 0 O s : -0.008632 s : -0.008632 + pz : 0.493674 p : 0.529717 + px : 0.018043 + py : 0.018000 + dz2 : 0.000641 d : 0.001959 + dxz : 0.000475 + dyz : 0.000052 + dx2y2 : 0.000538 + dxy : 0.000253 + 1 H s : -0.026921 s : -0.026921 + pz : 0.004378 p : 0.003756 + px : -0.000507 + py : -0.000115 + 2 H s : 0.492429 s : 0.492429 + pz : 0.000492 p : 0.007692 + px : -0.000176 + py : 0.007376 + + + ******************************* + * LOEWDIN POPULATION ANALYSIS * + ******************************* + +----------------------------------------- +LOEWDIN ATOMIC CHARGES AND SPIN DENSITIES +----------------------------------------- + 0 O : 0.132571 0.589551 + 1 H : -0.121954 0.040838 + 2 H : -0.010617 0.369611 + +-------------------------------------------------- +LOEWDIN REDUCED ORBITAL CHARGES AND SPIN DENSITIES +-------------------------------------------------- +CHARGE + 0 O s : 3.529330 s : 3.529330 + pz : 1.162549 p : 4.266940 + px : 1.434849 + py : 1.669542 + dz2 : 0.017854 d : 0.071159 + dxz : 0.000265 + dyz : 0.000029 + dx2y2 : 0.050463 + dxy : 0.002548 + 1 H s : 0.681284 s : 0.681284 + pz : 0.072512 p : 0.440670 + px : 0.243803 + py : 0.124354 + 2 H s : 0.804636 s : 0.804636 + pz : 0.014334 p : 0.205981 + px : 0.022608 + py : 0.169040 + +SPIN + 0 O s : 0.026457 s : 0.026457 + pz : 0.464271 p : 0.542683 + px : 0.011911 + py : 0.066502 + dz2 : 0.005590 d : 0.020410 + dxz : 0.000106 + dyz : 0.000011 + dx2y2 : 0.013673 + dxy : 0.001030 + 1 H s : 0.002829 s : 0.002829 + pz : 0.028958 p : 0.038009 + px : 0.004643 + py : 0.004407 + 2 H s : 0.327028 s : 0.327028 + pz : 0.005724 p : 0.042584 + px : -0.000064 + py : 0.036924 + + + ***************************** + * MAYER POPULATION ANALYSIS * + ***************************** + + NA - Mulliken gross atomic population + ZA - Total nuclear charge + QA - Mulliken gross atomic charge + VA - Mayer's total valence + BVA - Mayer's bonded valence + FA - Mayer's free valence + + ATOM NA ZA QA VA BVA FA + 0 O 8.1916 8.0000 -0.1916 2.1934 0.9798 1.2136 + 1 H 0.7832 1.0000 0.2168 0.9335 0.8841 0.0495 + 2 H 1.0252 1.0000 -0.0252 0.9902 0.0786 0.9116 + + Mayer bond orders larger than 0.100000 +B( 0-O , 1-H ) : 0.8926 + +------------------ +MOLECULAR ORBITALS +------------------ + 0 1 2 3 4 5 + -20.65508 -1.19828 -0.81732 -0.57201 -0.34799 -0.05505 + 2.00000 2.00000 1.97505 1.91228 1.24969 0.83744 + -------- -------- -------- -------- -------- -------- + 0O 1s 1.001320 -0.001073 0.001675 0.002929 -0.000000 -0.004383 + 0O 2s 0.001474 0.484174 0.096490 0.002165 -0.000000 -0.096725 + 0O 3s -0.006881 0.543202 -0.039147 0.000834 -0.000000 -0.182083 + 0O 4s -0.003277 0.070438 -0.021265 -0.007981 -0.000000 -0.073773 + 0O 1pz -0.000000 0.000000 -0.000000 0.000000 0.668031 -0.000000 + 0O 1px 0.000044 -0.175623 0.505630 0.062862 -0.000000 0.029538 + 0O 1py 0.000340 -0.055756 0.065853 -0.571886 0.000000 -0.349721 + 0O 2pz 0.000000 0.000000 -0.000000 0.000000 0.448977 -0.000000 + 0O 2px -0.002400 -0.129401 0.226166 0.037813 -0.000000 0.039790 + 0O 2py -0.000460 -0.032272 0.044385 -0.404344 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-0.023329 -0.008902 + 0O 2dz2 -0.067678 0.000000 -0.039840 0.102636 -0.017779 -0.770597 + 0O 2dxz -0.000000 -0.716241 -0.000000 0.000000 0.000000 0.000000 + 0O 2dyz -0.000000 -0.117330 -0.000000 0.000000 -0.000000 -0.000000 + 0O 2dx2y2 -0.132754 -0.000000 0.325673 0.473322 -1.491089 0.755739 + 0O 2dxy -0.138845 -0.000000 0.874159 -0.117564 0.095289 0.171701 + 1H 1s 0.014810 0.000000 -0.464710 -0.381299 1.492724 -2.083733 + 1H 2s 0.793242 -0.000000 0.324706 -2.008651 2.353578 -4.616313 + 1H 3s 0.159903 -0.000000 -0.004516 -0.327881 0.116778 -0.497206 + 1H 1pz 0.000000 1.277938 0.000000 -0.000000 -0.000000 -0.000000 + 1H 1px -0.057615 -0.000000 -0.046146 -1.002234 -0.770378 0.900078 + 1H 1py 0.670697 0.000000 -1.040326 0.289154 -0.617514 -0.161407 + 1H 2pz 0.000000 -0.126232 -0.000000 0.000000 0.000000 0.000000 + 1H 2px -0.238883 0.000000 -0.159307 1.305809 -0.613429 1.429722 + 1H 2py -0.602129 0.000000 0.050853 0.001398 0.026682 0.010919 + 2H 1s -0.018443 -0.000000 0.040126 0.314357 -0.727156 -0.133214 + 2H 2s -0.135044 -0.000000 0.502557 0.523554 -1.232263 -0.381070 + 2H 3s -0.082784 0.000000 -0.010811 0.074862 0.017805 0.187199 + 2H 1pz 0.000000 0.413312 0.000000 0.000000 -0.000000 0.000000 + 2H 1px -0.906142 0.000000 -0.663849 0.021097 -0.184619 -0.229732 + 2H 1py 0.188404 0.000000 -0.437398 -0.406204 1.086906 0.530120 + 2H 2pz -0.000000 -0.151316 -0.000000 -0.000000 0.000000 0.000000 + 2H 2px 0.659143 -0.000000 0.145760 0.131124 -0.119583 0.092512 + 2H 2py -0.060553 0.000000 -0.147081 -0.150040 0.464502 -0.051763 + 36 37 38 39 40 + 3.57701 3.61931 3.62672 3.67804 4.06495 + 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- + 0O 1s -0.000000 0.000000 0.037891 0.014529 0.307171 + 0O 2s 0.000000 0.000000 0.067814 0.018878 0.550780 + 0O 3s 0.000000 -0.000000 -0.368877 -0.261665 -2.639997 + 0O 4s 0.000000 0.000000 0.348148 0.434071 -1.476413 + 0O 1pz -0.012992 -0.028809 0.000000 -0.000000 0.000000 + 0O 1px 0.000000 -0.000000 -0.009133 0.021586 -0.219302 + 0O 1py 0.000000 -0.000000 -0.082784 -0.080865 0.010833 + 0O 2pz 0.050722 0.112375 -0.000000 0.000000 0.000000 + 0O 2px 0.000000 -0.000000 -0.226847 -0.349786 -1.614859 + 0O 2py -0.000000 0.000000 0.318622 0.299066 -0.167033 + 0O 3pz 0.105785 0.226182 -0.000000 0.000000 0.000000 + 0O 3px 0.000000 0.000000 -0.034177 -0.054533 -0.211430 + 0O 3py 0.000000 0.000000 0.449686 0.126768 -0.136277 + 0O 1dz2 -0.000000 0.000000 0.873079 0.610592 0.564515 + 0O 1dxz 0.062443 -1.196630 0.000000 -0.000000 0.000000 + 0O 1dyz -1.183738 -0.062848 0.000000 -0.000000 -0.000000 + 0O 1dx2y2 0.000000 0.000000 0.493543 0.267448 -1.145659 + 0O 1dxy -0.000000 -0.000000 -0.659367 1.012303 -0.072816 + 0O 2dz2 0.000000 -0.000000 -0.496670 -0.363563 0.088394 + 0O 2dxz -0.026804 0.686620 -0.000000 0.000000 -0.000000 + 0O 2dyz 0.678744 0.034315 -0.000000 0.000000 0.000000 + 0O 2dx2y2 0.000000 -0.000000 -0.463701 -0.397217 0.069692 + 0O 2dxy 0.000000 0.000000 0.415369 -0.645290 -0.050113 + 1H 1s -0.000000 0.000000 0.208718 0.272286 1.622209 + 1H 2s -0.000000 0.000000 0.320460 0.462235 2.193595 + 1H 3s 0.000000 0.000000 0.114225 0.037317 0.090493 + 1H 1pz -0.015349 0.154644 -0.000000 0.000000 -0.000000 + 1H 1px 0.000000 -0.000000 -0.085497 -0.069756 -1.151440 + 1H 1py 0.000000 0.000000 -0.000275 -0.173482 -0.020418 + 1H 2pz -0.018511 -0.433475 0.000000 -0.000000 -0.000000 + 1H 2px 0.000000 -0.000000 -0.231079 -0.273507 -0.805501 + 1H 2py -0.000000 -0.000000 -0.244898 0.398981 0.036281 + 2H 1s -0.000000 -0.000000 -0.145293 -0.161672 0.094649 + 2H 2s 0.000000 -0.000000 -0.598207 -0.833615 0.091192 + 2H 3s -0.000000 -0.000000 -0.155131 -0.103682 0.067856 + 2H 1pz -0.053563 0.012337 -0.000000 0.000000 -0.000000 + 2H 1px -0.000000 -0.000000 -0.066567 0.077587 0.088951 + 2H 1py 0.000000 -0.000000 0.029014 0.073249 -0.038845 + 2H 2pz -0.187933 -0.006768 0.000000 -0.000000 -0.000000 + 2H 2px -0.000000 -0.000000 -0.078466 -0.103106 -0.059629 + 2H 2py -0.000000 0.000000 0.215344 0.438861 0.007908 + + + +------------------------------------------------------------- + Forming the transition density ... done in 0.0 sec +------------------------------------------------------------- +Memory for address arrays ... done +Make address arrays ... done +Memory for buffers ... done +Setting up spin-function prototypes ... (MAXOPEN=4) 2 4 6 done +Trivial cases - DOMO's ... done ( 0.0 MB) +Number of open shells ... 2 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Number of open shells ... 4 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Coupling container construction done +Memory for address arrays ... done +Make address arrays ... done +Memory for buffers ... done +Setting up spin-function prototypes ... (MAXOPEN=4) 0 2 4 6 done +Trivial cases - DOMO's ... done ( 0.0 MB) +Number of open shells ... 0 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Number of open shells ... 2 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Number of open shells ... 4 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Coupling container construction done + +-------------- +CASSCF TIMINGS +-------------- + +Total time ... 2.3 sec +Sum of individual times ... 1.8 sec ( 78.0%) + +Calculation of AO operators + F(Core) operator ... 0.0 sec ( 0.9%) + G(Act) operator ... 0.0 sec ( 0.7%) +Calculation of MO transformed quantities + J(MO) operators ... 0.8 sec ( 33.1%) + AO->MO one electron integrals ... 0.0 sec ( 0.0%) +Configuration interaction steps + CI-setup phase ... 0.2 sec ( 7.6%) + CI-solution phase ... 0.8 sec ( 33.8%) + Generation of densities ... 0.0 sec ( 1.0%) +Orbital improvement steps + Orbital gradient ... 0.0 sec ( 0.1%) + O(1) converger ... 0.0 sec ( 0.5%) +CPCM steps + Total CPCM time ... 0.0 sec ( 0.1%) +Properties ... 0.0 sec ( 0.2%) + SOC integral calculation ... 0.0 sec ( 0.0%) + SSC RMEs (incl. integrals) ... 0.0 sec ( 0.0%) + SOC RMEs ... 0.0 sec ( 0.0%) + +Maximum memory used throughout the entire CASSCF-calculation: 36.3 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +------------------------------------------------------------------------------ + ORCA PROPERTY INTEGRAL CALCULATIONS +------------------------------------------------------------------------------ + +GBWName ... ho-h_cas_aDZ_scanSA.gbw +Number of atoms ... 3 +Number of basis functions ... 47 +Max core memory ... 2000 MB + +Dipole integrals ... YES +Quadrupole integrals ... NO +Linear momentum integrals ... NO +Angular momentum integrals ... YES +Higher moments length integrals ... NO +Higher moments velocity integrals ... NO +Kinetic energy integrals ... NO +GIAO right hand sides ... NO +GIAO dipole derivative integrals ... NO +SOC integrals ... NO +EPR diamagnetic integrals (GIAO) ... NO +EPR gauge integrals ... NO +Field gradient integrals ... NO ( 0 nuclei) +Spin-dipole/Fermi contact integrals ... NO ( 0 nuclei) +Contact density integrals ... NO ( 0 nuclei) +Nucleus-orbit integrals ... NO ( 0 nuclei) +Geometric perturbations ... NO ( 3 nuclei) + +Choice of electric origin ... Center of mass +Position of electric origin ... ( -0.2782, -1.7600, -0.0080) +Choice of magnetic origin ... GIAO +Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) + +Calculating integrals ... Electric Dipole (Length) done ( 0.0 sec) +Calculating integrals ... Angular Momentum (ElOri) done ( 0.0 sec) + +Property integrals calculated in 0.0 sec + +Maximum memory used throughout the entire PROPINT-calculation: 3.7 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + ORCA-CASSCF +------------------------------------------------------------------------------- + +Setting up the integral package ... done + + +========================================== +CASSCF UV, CD spectra and dipole moments +========================================== + +---------------------------------------------------------------------------------------------------- + ABSORPTION SPECTRUM VIA TRANSITION ELECTRIC DIPOLE MOMENTS +---------------------------------------------------------------------------------------------------- + Transition Energy Energy Wavelength fosc(D2) D2 DX DY DZ + (eV) (cm-1) (nm) (au**2) (au) (au) (au) +---------------------------------------------------------------------------------------------------- + 0-1A -> 1-1A 3.070633 24766.3 403.8 0.000139565 0.00186 -0.00000 0.00000 -0.04307 + +------------------------------------------------------------------------------------------ + CD SPECTRUM VIA TRANSITION ELECTRIC DIPOLE MOMENTS +------------------------------------------------------------------------------------------ + Transition Energy Energy Wavelength R MX MY MZ + (eV) (cm-1) (nm) (1e40*cgs) (au) (au) (au) +------------------------------------------------------------------------------------------ + 0-1A -> 1-1A 3.070633 24766.3 403.8 0.00000 0.37938 0.04232 -0.00000 +Calculating Transition_Moments ... + +-------------- +CASSCF TIMINGS +-------------- + +Total time ... 0.3 sec +Sum of individual times ... 0.2 sec ( 48.4%) + +Calculation of AO operators +Calculation of MO transformed quantities +Configuration interaction steps + CI-setup phase ... 0.2 sec ( 48.4%) +Orbital improvement steps + +Maximum memory used throughout the entire CASSCF-calculation: 36.3 MB + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -75.909741399908 +------------------------- -------------------- + + *** OPTIMIZATION RUN DONE *** + + +Storing optimized geometry in ho-h_cas_aDZ_scanSA.013.xyz ... done +Storing optimized geometry and energy in ho-h_cas_aDZ_scanSA.xyzall ... done +Storing actual gbw-file in ho-h_cas_aDZ_scanSA.013.gbw ... done + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +------------------------------------------------------------------------------ + ORCA PROPERTY CALCULATIONS +------------------------------------------------------------------------------ + +GBWName ... ho-h_cas_aDZ_scanSA.gbw +Number of atoms ... 3 +Number of basis functions ... 47 +Max core memory ... 2000 MB + +Electric properties: +Dipole moment ... YES +Quadrupole moment ... NO +Static polarizability (Dipole/Dipole) ... NO +Static polarizability (Dipole/Quad.) ... NO +Static polarizability (Quad./Quad.) ... NO +Static polarizability (Velocity) ... NO + +Atomic electric properties: +Dipole moment ... NO +Quadrupole moment ... NO +Static polarizability ... NO + +Choice of electric origin ... Center of mass +Position of electric origin ... -0.278209 -1.759960 -0.008039 + +General magnetic properties: +Magnetizability ... NO + +EPR properties: +g-Tensor (aka g-matrix) ... NO +Zero-Field splitting spin-orbit ... NO +Zero-field splitting spin-spin ... NO +Hyperfine couplings ... NO ( 0 nuclei) +Quadrupole couplings ... NO ( 0 nuclei) +Contact density ... NO ( 0 nuclei) + +NMR properties: +Chemical shifts ... NO ( 0 nuclei) +Spin-rotation constants ... NO ( 0 nuclei) +Spin-spin couplings ... NO ( 0 nuclei, 0 pairs) + +Choice of magnetic origin ... GIAO +Position of magnetic origin ... 0.000000 0.000000 0.000000 + +Properties with geometric perturbations: +SCF Hessian ... NO +IR spectrum ... NO +VCD spectrum ... NO +X-ray spectroscopy properties: +SCF XES/XAS/RIXS spectra ... NO + + +------------- +DIPOLE MOMENT +------------- + +Method : CASSCF +Type of density : Electron Density +Level : Unrelaxed density +State : -1 +Multiplicity : -1 +Irrep : 0 +Energy : -75.9097413999075741 Eh +Relativity type : +Basis : AO + X Y Z +Electronic contribution: -0.001564062 -1.558272222 -0.000000000 +Nuclear contribution : 0.651270024 1.291538263 0.000000000 + ----------------------------------------- +Total Dipole Moment : 0.649705961 -0.266733959 -0.000000000 + ----------------------------------------- +Magnitude (a.u.) : 0.702328158 +Magnitude (Debye) : 1.785176306 + + + +-------------------- +Rotational spectrum +-------------------- + +Rotational constants in cm-1: 18.942204 7.528960 5.387564 +Rotational constants in MHz : 567872.986728 225712.536276 161515.108834 + +Dipole components along the rotational axes: +x,y,z [a.u.] : 0.419864 -0.563009 -0.000000 +x,y,z [Debye]: 1.067208 -1.431056 -0.000000 + + + +Dipole moment calculation done in 0.1 sec + +Maximum memory used throughout the entire PROP-calculation: 13.1 MB + + ************************************************************* + * RELAXED SURFACE SCAN STEP 14 * + * * + * Bond ( 2, 0) : 1.31333333 * + ************************************************************* + +Geometry optimization settings: +Update method Update .... BFGS +Choice of coordinates CoordSys .... (2022) Redundant Internals +Initial Hessian InHess .... Almloef's Model +Max. no of cycles MaxIter .... 50 + +Convergence Tolerances: +Energy Change TolE .... 5.0000e-06 Eh +Max. Gradient TolMAXG .... 3.0000e-04 Eh/bohr +RMS Gradient TolRMSG .... 1.0000e-04 Eh/bohr +Max. Displacement TolMAXD .... 4.0000e-03 bohr +RMS Displacement TolRMSD .... 2.0000e-03 bohr +Strict Convergence .... False + +------------------------------------------------------------------------------ + ORCA OPTIMIZATION COORDINATE SETUP +------------------------------------------------------------------------------ + +The optimization will be done in redundant internal coordinates (2022) +Making redundant internal coordinates ... (2022 redundants) done +Evaluating the initial hessian ... (Almloef) done +Evaluating the coordinates ... done +Calculating the B-matrix .... done +Calculating the G-matrix .... done +Diagonalizing the G-matrix .... done +Will constrain atom 0 coordinate 3 +Will constrain atom 1 coordinate 3 +Will constrain atom 2 coordinate 3 +The first mode is .... 3 +The number of degrees of freedom .... 3 +Storing new coordinates .... done + + ----------------------------------------------------------------- + Redundant Internal Coordinates + + + ----------------------------------------------------------------- + Definition Initial Value Approx d2E/dq + ----------------------------------------------------------------- + 1. B(H 1,O 0) 1.0092 0.481020 + 2. B(H 2,O 0) 1.3133 0.066454 C + 3. B(H 2,H 1) 1.8060 0.003815 + 4. A(H 1,O 0,H 2) 101.2722 0.232607 + 5. A(O 0,H 1,H 2) 45.4945 0.149848 + 6. A(O 0,H 2,H 1) 33.2334 0.127876 + ----------------------------------------------------------------- + +Number of atoms .... 3 +Number of degrees of freedom .... 6 + + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 1 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + O -0.208893 -0.912724 -0.004254 + H 0.798135 -0.979512 -0.004254 + H -0.379811 0.389440 -0.004254 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 O 8.0000 0 15.999 -0.394750 -1.724798 -0.008039 + 1 H 1.0000 0 1.008 1.508257 -1.851010 -0.008039 + 2 H 1.0000 0 1.008 -0.717738 0.735936 -0.008039 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + H 1 0 0 0.981187807080 0.00000000 0.00000000 + H 1 2 0 1.519999954829 94.87106355 0.00000000 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + H 1 0 0 1.854176241324 0.00000000 0.00000000 + H 1 2 0 2.872383638199 94.87106355 0.00000000 + +--------------------- +BASIS SET INFORMATION +--------------------- +There are 2 groups of distinct atoms + + Group 1 Type O : 18s5p2d contracted to 4s3p2d pattern {8811/311/11} + Group 2 Type H : 5s2p contracted to 3s2p pattern {311/11} + +Atom 0O basis set group => 1 +Atom 1H basis set group => 2 +Atom 2H basis set group => 2 + +------------------------- +BASIS SET IN INPUT FORMAT +------------------------- + + # Basis set for element : H + NewGTO H + S 3 + 1 13.0100000000 0.0334987264 + 2 1.9620000000 0.2348008012 + 3 0.4446000000 0.8136829579 + S 1 + 1 0.1220000000 1.0000000000 + S 1 + 1 0.0297400000 1.0000000000 + P 1 + 1 0.7270000000 1.0000000000 + P 1 + 1 0.1410000000 1.0000000000 + end; + + # Basis set for element : O + NewGTO O + S 8 + 1 11720.0000000000 0.0007096459 + 2 1759.0000000000 0.0054672723 + 3 400.8000000000 0.0278231186 + 4 113.7000000000 0.1047477397 + 5 37.0300000000 0.2829208464 + 6 13.2700000000 0.4484952387 + 7 5.0250000000 0.2708168852 + 8 1.0130000000 0.0154502916 + S 8 + 1 11720.0000000000 -0.0003144434 + 2 1759.0000000000 -0.0024821377 + 3 400.8000000000 -0.0123163554 + 4 113.7000000000 -0.0505389173 + 5 37.0300000000 -0.1393849033 + 6 13.2700000000 -0.3250774948 + 7 5.0250000000 -0.2298483076 + 8 1.0130000000 1.0953793468 + S 1 + 1 0.3023000000 1.0000000000 + S 1 + 1 0.0789600000 1.0000000000 + P 3 + 1 17.7000000000 0.0626791663 + 2 3.8540000000 0.3335365659 + 3 1.0460000000 0.7412396416 + P 1 + 1 0.2753000000 1.0000000000 + P 1 + 1 0.0685600000 1.0000000000 + D 1 + 1 1.1850000000 1.0000000000 + D 1 + 1 0.3320000000 1.0000000000 + end; + + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA STARTUP CALCULATIONS +------------------------------------------------------------------------------ +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021, v3 2022-2024 +------------------------------------------------------------------------------ + + +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 3 +Number of basis functions ... 47 +Number of shells ... 25 +Maximum angular momentum ... 2 +Integral batch strategy ... SHARK/LIBINT Hybrid +RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) +Printlevel ... 1 +Contraction scheme used ... PARTIAL GENERAL contraction +Prescreening option ... SCHWARTZ + Thresh ... 2.500e-11 + Tcut ... 2.500e-12 + Tpresel ... 2.500e-12 +Coulomb Range Separation ... NOT USED +Exchange Range Separation ... NOT USED +Multipole approximations ... NOT USED +Finite Nucleus Model ... NOT USED +CABS basis ... NOT available +Auxiliary Coulomb fitting basis ... NOT available +Auxiliary J/K fitting basis ... NOT available +Auxiliary Correlation fitting basis ... NOT available +Auxiliary 'external' fitting basis ... NOT available + +Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 25 +Save PGC pre-screening integrals ... done ( 0.0 sec) Dimension = 25 +Calculate PGC overlap integrals ... done ( 0.0 sec) Dimension = 19 +Calculating pre-screening integrals (ORCA) ... done ( 0.1 sec) Dimension = 19 +Check shell pair data ... done ( 0.0 sec) +Shell pair information +Shell pair cut-off parameter TPreSel ... 2.5e-12 +Total number of shell pairs ... 325 +Shell pairs after pre-screening ... 325 +Total number of primitive shell pairs ... 505 +Primitive shell pairs kept ... 492 + la=0 lb=0: 136 shell pairs + la=1 lb=0: 112 shell pairs + la=1 lb=1: 28 shell pairs + la=2 lb=0: 32 shell pairs + la=2 lb=1: 14 shell pairs + la=2 lb=2: 3 shell pairs + +Calculating one electron integrals ... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 7.711085267168 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 3.311e-03 +Time for diagonalization ... 0.001 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.001 sec +Total time needed ... 0.006 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit +Diffuse basis detected: some atoms will have their outermost + angular grid increased by 1. + +Total number of grid points ... 13573 +Total number of batches ... 213 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4524 + +--------------------- +SHARK GRID GENERATION +--------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit +Diffuse basis detected: some atoms will have their outermost + angular grid increased by 1. +Steep s-basis detected: some atoms will have their radial + grid points doubled. + +Total number of grid points ... 20125 +Total number of batches ... 316 +Average number of points per batch ... 63 +Average number of grid points per atom ... 6708 +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 0.3 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 11.4 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + ORCA GUESS + Start orbitals & Density for SCF / CASSCF +------------------------------------------------------------------------------- + +------------ +SCF SETTINGS +------------ +Hamiltonian: + Ab initio Hamiltonian Method .... Hartree-Fock(GTOs) + + +General Settings: + Integral files IntName .... ho-h_cas_aDZ_scanSA + Hartree-Fock type HFTyp .... CASSCF + Total Charge Charge .... 0 + Multiplicity Mult .... 1 + Number of Electrons NEL .... 10 + Basis Dimension Dim .... 41 + Nuclear Repulsion ENuc .... 7.7110852672 Eh + +--------------------- +INITIAL GUESS: MOREAD +--------------------- +Guess MOs are being read from file: ho-h_cas_aDZ_scanSA.gbw +Input Geometry matches current geometry (good) +Input basis set matches current basis set (good) +Occupation numbers will be reassigned to an Aufbau configuration +MOs were renormalized +Gram-Schmidt orthogonalization of all MOs with pivot on actives + ------------------ + INITIAL GUESS DONE ( 0.0 sec) + ------------------ + **** ENERGY FILE WAS UPDATED (ho-h_cas_aDZ_scanSA.en.tmp) **** +Finished Guess after 0.3 sec +Maximum memory used throughout the entire GUESS-calculation: 3.6 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + ORCA-CASSCF +------------------------------------------------------------------------------- + +Setting up the integral package ... Building the CAS space ... done (35 configurations for Mult=3) +Building the CAS space ... done (45 configurations for Mult=1) + +SYSTEM-SPECIFIC SETTINGS: +Number of active electrons ... 6 +Number of active orbitals ... 5 +Total number of electrons ... 10 +Total number of orbitals ... 41 + +Determined orbital ranges: + Internal 0 - 1 ( 2 orbitals) + Active 2 - 6 ( 5 orbitals) + External 7 - 40 ( 34 orbitals) +Number of rotation parameters ... 248 + +CI-STEP: +CI strategy ... General CI +Number of multiplicity blocks ... 2 +BLOCK 0 WEIGHT= 0.5000 + Multiplicity ... 3 + #(Configurations) ... 35 + #(CSFs) ... 45 + #(Roots) ... 1 + ROOT=0 WEIGHT= 0.500000 + +BLOCK 1 WEIGHT= 0.5000 + Multiplicity ... 1 + #(Configurations) ... 45 + #(CSFs) ... 50 + #(Roots) ... 2 + ROOT=0 WEIGHT= 0.250000 + ROOT=1 WEIGHT= 0.250000 + + PrintLevel ... 1 + N(GuessMat) ... 2048 + MaxDim(CI) ... 10 + MaxIter(CI) ... 64 + Energy Tolerance CI ... 2.50e-09 + Residual Tolerance CI ... 2.50e-09 + Shift(CI) ... 1.00e-04 + +INTEGRAL-TRANSFORMATION-STEP: + Algorithm ... EXACT + +ORBITAL-IMPROVEMENT-STEP: + Algorithm ... SuperCI(PT) + Default Parametrization ... CAYLEY + Act-Act rotations ... depends on algorithm used + + Note: SuperCI(PT) will ignore FreezeIE, FreezeAct and FreezeGrad. In general Default settings are encouraged. + In conjunction with ShiftUp, ShiftDn or GradScaling the performance of SuperCI(PT) is less optimal. + + MaxRot ... 2.00e-01 + Max. no of vectors (DIIS) ... 15 + DThresh (cut-off) metric ... 1.00e-06 + Switch step at gradient ... 3.00e-02 + Switch step at iteration ... 50 + Switch step to ... SuperCI(PT) + +SCF-SETTINGS: + Incremental ... on + RIJCOSX approximation ... off + RI-JK approximation ... off + AO integral handling ... DIRECT + Integral Neglect Thresh ... 2.50e-11 + Primitive cutoff TCut ... 2.50e-12 + Energy convergence tolerance ... 2.50e-08 + Orbital gradient convergence ... 2.50e-04 + Max. number of iterations ... 75 + + +FINAL ORBITALS: + Active Orbitals ... natural + Internal Orbitals ... canonical + External Orbitals ... canonical + +------------------ +CAS-SCF ITERATIONS +------------------ + + +MACRO-ITERATION 1: + --- Inactive Energy E0 = -63.61293575 Eh +CI-ITERATION 0: + -75.840801053 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.998981351 0.000000000000 ( 0.00) + -75.824282615 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + + <<<<<<<<<<<<<<<<<>>>>>>>>>>>>>>>>> + +BLOCK 0 MULT= 3 NROOTS= 1 +ROOT 0: E= -75.8408010532 Eh + 0.97229 [ 34]: 22110 + 0.01120 [ 3]: 02112 + 0.00696 [ 29]: 21120 + 0.00261 [ 18]: 12111 + +BLOCK 1 MULT= 1 NROOTS= 2 +ROOT 0: E= -75.9989813514 Eh + 0.81934 [ 44]: 22200 + 0.13401 [ 38]: 21210 + 0.02082 [ 31]: 20220 + 0.00925 [ 7]: 02202 + 0.00746 [ 25]: 12210 + 0.00293 [ 17]: 11211 +ROOT 1: E= -75.8242826147 Eh 4.754 eV 38341.9 cm**-1 + 0.96388 [ 43]: 22110 + 0.01844 [ 36]: 21120 + 0.01116 [ 5]: 02112 + + <<<<<<<<<<<<<<<<<>>>>>>>>>>>>>>>>> + + E(CAS)= -75.876216518 Eh DE= 0.000000e+00 + --- Energy gap subspaces: Ext-Act = -0.561 Act-Int = 0.400 + N(occ)= 1.96973 1.94273 1.24971 0.80750 0.03033 + ||g|| = 8.105216e-01 Max(G)= -5.809243e-01 Rot=5,0 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.106122878 Max(X)(5,1) = -0.062750057 + --- SFit(Active Orbitals) + +MACRO-ITERATION 2: + --- Inactive Energy E0 = -63.60786367 Eh +CI-ITERATION 0: + -75.862775807 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -76.016225202 0.000000000000 ( 0.00) + -75.844535331 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.896578037 Eh DE= -2.036152e-02 + --- Energy gap subspaces: Ext-Act = -0.550 Act-Int = 0.404 + N(occ)= 1.97221 1.94419 1.24971 0.80355 0.03035 + ||g|| = 9.769289e-02 Max(G)= -5.825055e-02 Rot=5,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.038281076 Max(X)(8,5) = 0.017724939 + --- SFit(Active Orbitals) + +MACRO-ITERATION 3: + --- Inactive Energy E0 = -63.59967341 Eh +CI-ITERATION 0: + -75.865437071 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -76.016186573 0.000000000000 ( 0.00) + -75.846531088 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.898397951 Eh DE= -1.819914e-03 + --- Energy gap subspaces: Ext-Act = -0.545 Act-Int = 0.410 + N(occ)= 1.97261 1.94575 1.24969 0.80100 0.03094 + ||g|| = 3.233914e-02 Max(G)= -1.846218e-02 Rot=5,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.023492874 Max(X)(3,1) = -0.015113981 + --- SFit(Active Orbitals) + +MACRO-ITERATION 4: + --- Inactive Energy E0 = -63.58282113 Eh +CI-ITERATION 0: + -75.866446966 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -76.014986369 0.000000000000 ( 0.00) + -75.847429631 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.898827483 Eh DE= -4.295321e-04 + --- Energy gap subspaces: Ext-Act = -0.539 Act-Int = 0.403 + N(occ)= 1.97274 1.94700 1.24968 0.79904 0.03153 + ||g|| = 1.268840e-02 Max(G)= -5.378324e-03 Rot=5,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.011246586 Max(X)(3,1) = -0.008061632 + --- SFit(Active Orbitals) + +MACRO-ITERATION 5: + --- Inactive Energy E0 = -63.57562592 Eh +CI-ITERATION 0: + -75.866924129 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -76.013946919 0.000000000000 ( 0.00) + -75.847887320 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.898920624 Eh DE= -9.314142e-05 + --- Energy gap subspaces: Ext-Act = -0.535 Act-Int = 0.402 + N(occ)= 1.97277 1.94800 1.24968 0.79745 0.03210 + ||g|| = 3.382738e-03 Max(G)= 9.362159e-04 Rot=6,0 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.002391447 Max(X)(2,1) = -0.000924398 + --- SFit(Active Orbitals) + +MACRO-ITERATION 6: + --- Inactive Energy E0 = -63.57687963 Eh +CI-ITERATION 0: + -75.866947729 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -76.013913860 0.000000000000 ( 0.00) + -75.847887498 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.898924204 Eh DE= -3.579813e-06 + --- Energy gap subspaces: Ext-Act = -0.534 Act-Int = 0.403 + N(occ)= 1.97275 1.94814 1.24968 0.79719 0.03226 + ||g|| = 1.016147e-03 Max(G)= 2.883785e-04 Rot=33,5 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.001051613 Max(X)(2,1) = -0.000633986 + --- SFit(Active Orbitals) + +MACRO-ITERATION 7: + --- Inactive Energy E0 = -63.57834578 Eh +CI-ITERATION 0: + -75.866970113 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -76.013871727 0.000000000000 ( 0.00) + -75.847887318 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.898924818 Eh DE= -6.134685e-07 + --- Energy gap subspaces: Ext-Act = -0.533 Act-Int = 0.404 + N(occ)= 1.97272 1.94818 1.24967 0.79705 0.03237 + ||g|| = 4.172555e-04 Max(G)= -9.849477e-05 Rot=39,3 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.000414603 Max(X)(2,1) = -0.000292755 + --- SFit(Active Orbitals) + +MACRO-ITERATION 8: + --- Inactive Energy E0 = -63.57928958 Eh +CI-ITERATION 0: + -75.866967072 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -76.013883115 0.000000000000 ( 0.00) + -75.847882253 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.898924878 Eh DE= -6.022950e-08 + --- Energy gap subspaces: Ext-Act = -0.533 Act-Int = 0.405 + N(occ)= 1.97271 1.94818 1.24967 0.79703 0.03240 + ||g|| = 1.936173e-04 Max(G)= 9.001739e-05 Rot=6,1 + ---- THE CAS-SCF GRADIENT HAS CONVERGED ---- + --- FINALIZING ORBITALS --- + ---- DOING ONE FINAL ITERATION FOR PRINTING ---- + --- Canonicalize Internal Space + --- Canonicalize External Space + +MACRO-ITERATION 9: + --- Inactive Energy E0 = -63.57928958 Eh + --- All densities will be recomputed +CI-ITERATION 0: + -75.866967072 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -76.013883115 0.000000000000 ( 0.00) + -75.847882253 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.898924878 Eh DE= -8.526513e-14 + --- Energy gap subspaces: Ext-Act = -0.539 Act-Int = 0.405 + N(occ)= 1.97301 1.94943 1.24967 0.79948 0.02840 + ||g|| = 1.936173e-04 Max(G)= -8.802191e-05 Rot=6,1 +-------------- +CASSCF RESULTS +-------------- + +Final CASSCF energy : -75.898924878 Eh -2065.3147 eV + +---------------- +ORBITAL ENERGIES +---------------- + + NO OCC E(Eh) E(eV) + 0 2.0000 -20.677363 -562.6597 + 1 2.0000 -1.223705 -33.2987 + 2 1.9730 -0.818653 -22.2767 + 3 1.9494 -0.636639 -17.3238 + 4 1.2497 -0.367864 -10.0101 + 5 0.7995 -0.011002 -0.2994 + 6 0.0284 0.596459 16.2305 + 7 0.0000 0.057271 1.5584 + 8 0.0000 0.101185 2.7534 + 9 0.0000 0.179038 4.8719 + 10 0.0000 0.180570 4.9136 + 11 0.0000 0.228244 6.2108 + 12 0.0000 0.288181 7.8418 + 13 0.0000 0.345949 9.4138 + 14 0.0000 0.368222 10.0198 + 15 0.0000 0.395066 10.7503 + 16 0.0000 0.459437 12.5019 + 17 0.0000 0.518981 14.1222 + 18 0.0000 0.551412 15.0047 + 19 0.0000 0.749172 20.3860 + 20 0.0000 0.885700 24.1011 + 21 0.0000 1.056549 28.7501 + 22 0.0000 1.076841 29.3023 + 23 0.0000 1.081169 29.4201 + 24 0.0000 1.153243 31.3813 + 25 0.0000 1.262561 34.3560 + 26 0.0000 1.370755 37.3001 + 27 0.0000 1.518139 41.3107 + 28 0.0000 1.863369 50.7048 + 29 0.0000 1.903641 51.8007 + 30 0.0000 1.931754 52.5657 + 31 0.0000 2.001964 54.4762 + 32 0.0000 2.204389 59.9845 + 33 0.0000 2.323416 63.2234 + 34 0.0000 2.637996 71.7835 + 35 0.0000 2.875731 78.2526 + 36 0.0000 3.567363 97.0729 + 37 0.0000 3.594697 97.8167 + 38 0.0000 3.603177 98.0474 + 39 0.0000 3.676663 100.0471 + 40 0.0000 4.011024 109.1455 + + +--------------------------------------------- +CAS-SCF STATES FOR BLOCK 0 MULT= 3 NROOTS= 1 +--------------------------------------------- + +ROOT 0: E= -75.8669670715 Eh + 0.97308 [ 34]: 22110 + 0.01047 [ 29]: 21120 + 0.01026 [ 3]: 02112 + + +--------------------------------------------- +CAS-SCF STATES FOR BLOCK 1 MULT= 1 NROOTS= 2 +--------------------------------------------- + +ROOT 0: E= -76.0138831153 Eh + 0.86015 [ 44]: 22200 + 0.10030 [ 38]: 21210 + 0.01865 [ 31]: 20220 + 0.00862 [ 7]: 02202 +ROOT 1: E= -75.8478822528 Eh 4.517 eV 36433.0 cm**-1 + 0.96099 [ 43]: 22110 + 0.02291 [ 36]: 21120 + 0.01019 [ 5]: 02112 + + +----------------------------- +SA-CASSCF TRANSITION ENERGIES +------------------------------ + +LOWEST ROOT (ROOT 0 ,MULT 1) = -76.013883115 Eh -2068.443 eV + +STATE ROOT MULT DE/a.u. DE/eV DE/cm**-1 + 1: 0 3 0.146916 3.998 32244.3 + 2: 1 1 0.166001 4.517 36433.0 + + +-------------- +DENSITY MATRIX +-------------- + + 0 1 2 3 4 + 0 1.973015 -0.000000 0.000000 0.000000 -0.000000 + 1 -0.000000 1.949427 0.000000 -0.000000 0.000000 + 2 0.000000 0.000000 1.249674 -0.000000 -0.000000 + 3 0.000000 -0.000000 -0.000000 0.799485 -0.000000 + 4 -0.000000 0.000000 -0.000000 -0.000000 0.028400 +Trace of the electron density: 6.000000 +Extracting Spin-Density from 2-RDM (MULT=3) ... done +Extracting Spin-Density from 2-RDM (MULT=1) ... done + +------------------- +SPIN-DENSITY MATRIX +------------------- + + 0 1 2 3 4 + 0 0.000186 0.000667 -0.000000 0.001835 0.021326 + 1 0.000667 0.006258 -0.000000 0.050988 0.005317 + 2 -0.000000 -0.000000 0.498990 0.000000 -0.000000 + 3 0.001835 0.050988 0.000000 0.493197 -0.004406 + 4 0.021326 0.005317 -0.000000 -0.004406 0.001369 +Trace of the spin density: 1.000000 + +----------------- +ENERGY COMPONENTS +----------------- + +One electron energy : -119.363601333 Eh -3248.0487 eV +Two electron energy : 35.753591188 Eh 972.9047 eV +Nuclear repulsion energy : 7.711085267 Eh 209.8293 eV + ---------------- + -75.898924878 + +Kinetic energy : 75.878892774 Eh 2064.7696 eV +Potential energy : -151.777817652 Eh -4130.0844 eV +Virial ratio : -2.000264001 + ---------------- + -75.898924878 + +Core energy : -63.579289578 Eh -1730.0804 eV + + +---------------------------- +LOEWDIN ORBITAL-COMPOSITIONS +---------------------------- + + 0 1 2 3 4 5 + -20.67736 -1.22370 -0.81865 -0.63664 -0.36786 -0.01100 + 2.00000 2.00000 1.97301 1.94943 1.24967 0.79948 + -------- -------- -------- -------- -------- -------- + 0 O s 99.5 70.8 2.6 0.1 0.0 8.2 + 0 O pz 0.0 0.0 0.0 0.0 92.8 0.0 + 0 O px 0.0 8.1 62.4 1.1 0.0 0.0 + 0 O py 0.0 1.3 1.5 73.2 0.0 19.8 + 0 O dz2 0.0 0.0 0.3 0.1 0.0 1.4 + 0 O dx2y2 0.0 0.0 0.9 0.6 0.0 2.9 + 0 O dxy 0.0 0.0 0.0 0.0 0.0 0.3 + 1 H s 0.0 3.4 27.3 0.9 0.0 5.1 + 1 H pz 0.0 0.0 0.0 0.0 5.2 0.0 + 1 H px 0.3 8.3 2.5 0.2 0.0 0.5 + 1 H py 0.0 0.0 0.2 4.9 0.0 0.7 + 2 H s 0.0 2.7 0.4 17.4 0.0 47.6 + 2 H pz 0.0 0.0 0.0 0.0 2.0 0.0 + 2 H px 0.0 0.0 1.7 0.1 0.0 0.1 + 2 H py 0.1 5.3 0.2 1.6 0.0 13.3 + + 6 7 8 9 10 11 + 0.59646 0.05727 0.10119 0.17904 0.18057 0.22824 + 0.02840 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 O s 5.6 0.6 2.8 3.5 0.0 0.5 + 0 O pz 0.0 0.0 0.0 0.0 92.6 0.0 + 0 O px 42.1 1.2 5.1 41.2 0.0 38.8 + 0 O py 1.0 6.0 0.8 41.9 0.0 34.7 + 0 O dz2 1.4 0.1 0.1 1.5 0.0 0.0 + 0 O dxz 0.0 0.0 0.0 0.0 0.2 0.0 + 0 O dyz 0.0 0.0 0.0 0.0 0.1 0.0 + 0 O dx2y2 6.2 0.1 0.6 0.0 0.0 4.3 + 1 H s 32.5 89.0 0.6 2.2 0.0 5.3 + 1 H pz 0.0 0.0 0.0 0.0 3.9 0.0 + 1 H px 9.3 1.5 0.0 0.7 0.0 1.3 + 1 H py 0.0 0.2 0.1 2.3 0.0 5.0 + 2 H s 0.6 0.8 89.0 4.3 0.0 5.3 + 2 H pz 0.0 0.0 0.0 0.0 3.2 0.0 + 2 H px 0.6 0.0 0.2 2.2 0.0 3.1 + 2 H py 0.6 0.6 0.7 0.3 0.0 1.6 + + 12 13 14 15 16 17 + 0.28818 0.34595 0.36822 0.39507 0.45944 0.51898 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 O s 71.0 5.8 0.0 0.0 4.0 0.2 + 0 O pz 0.0 0.0 0.9 9.9 0.0 0.0 + 0 O px 1.7 2.8 0.0 0.0 3.2 5.2 + 0 O py 1.4 5.1 0.0 0.0 2.3 4.7 + 0 O dz2 5.1 1.0 0.0 0.0 0.8 0.1 + 0 O dxz 0.0 0.0 5.7 3.0 0.0 0.0 + 0 O dyz 0.0 0.0 1.8 4.9 0.0 0.0 + 0 O dx2y2 0.1 0.1 0.0 0.0 0.3 0.3 + 0 O dxy 1.5 5.7 0.0 0.0 0.4 0.2 + 1 H s 1.2 0.3 0.0 0.0 4.7 0.4 + 1 H pz 0.0 0.0 60.1 24.7 0.0 0.0 + 1 H px 0.1 0.9 0.0 0.0 78.9 3.4 + 1 H py 4.2 35.3 0.0 0.0 3.0 40.7 + 2 H s 4.5 0.3 0.0 0.0 1.0 0.2 + 2 H pz 0.0 0.0 31.4 57.6 0.0 0.0 + 2 H px 4.3 39.5 0.0 0.0 0.4 44.7 + 2 H py 4.8 3.2 0.0 0.0 0.9 0.0 + + 18 19 20 21 22 23 + 0.55141 0.74917 0.88570 1.05655 1.07684 1.08117 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 O s 9.2 1.6 4.3 0.0 0.6 0.0 + 0 O pz 0.0 0.0 0.0 4.4 0.0 1.5 + 0 O px 0.5 3.8 0.2 0.0 2.1 0.0 + 0 O py 5.8 2.1 1.4 0.0 3.6 0.0 + 0 O dz2 0.7 3.2 17.9 0.0 28.6 0.0 + 0 O dxz 0.0 0.0 0.0 16.6 0.0 65.3 + 0 O dyz 0.0 0.0 0.0 70.8 0.0 18.2 + 0 O dx2y2 2.5 10.6 2.4 0.0 0.4 0.0 + 0 O dxy 0.7 0.2 0.8 0.0 46.4 0.0 + 1 H s 0.6 62.4 10.3 0.0 1.3 0.0 + 1 H pz 0.0 0.0 0.0 2.1 0.0 11.6 + 1 H px 0.8 0.7 0.2 0.0 0.9 0.0 + 1 H py 0.5 0.0 0.7 0.0 8.0 0.0 + 2 H s 7.1 14.7 60.1 0.0 2.7 0.0 + 2 H pz 0.0 0.0 0.0 6.1 0.0 3.4 + 2 H px 0.9 0.4 0.4 0.0 4.8 0.0 + 2 H py 70.6 0.4 1.3 0.0 0.6 0.0 + + 24 25 26 27 28 29 + 1.15324 1.26256 1.37075 1.51814 1.86337 1.90364 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 O s 0.8 2.5 0.0 15.4 1.5 0.0 + 0 O pz 0.0 0.0 91.8 0.0 0.0 0.5 + 0 O px 4.2 24.1 0.0 16.5 2.7 0.0 + 0 O py 7.2 3.0 0.0 39.2 9.9 0.0 + 0 O dz2 29.6 0.2 0.0 6.8 0.2 0.0 + 0 O dxz 0.0 0.0 1.8 0.0 0.0 3.7 + 0 O dyz 0.0 0.0 0.4 0.0 0.0 3.3 + 0 O dx2y2 0.3 47.1 0.0 4.3 4.1 0.0 + 0 O dxy 28.3 0.7 0.0 1.0 0.1 0.0 + 1 H s 9.1 7.2 0.0 8.4 1.6 0.0 + 1 H pz 0.0 0.0 3.1 0.0 0.0 26.1 + 1 H px 1.3 1.0 0.0 1.7 2.8 0.0 + 1 H py 4.1 0.4 0.0 1.8 26.9 0.0 + 2 H s 10.5 11.9 0.0 1.7 1.1 0.0 + 2 H pz 0.0 0.0 2.8 0.0 0.0 66.4 + 2 H px 3.4 1.1 0.0 2.8 30.4 0.0 + 2 H py 1.3 0.8 0.0 0.4 18.6 0.0 + + 30 31 32 33 34 35 + 1.93175 2.00196 2.20439 2.32342 2.63800 2.87573 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 O s 8.0 0.0 4.0 18.2 1.2 49.6 + 0 O pz 0.0 5.2 0.0 0.0 0.0 0.0 + 0 O px 3.9 0.0 2.9 7.0 12.8 2.3 + 0 O py 7.4 0.0 0.6 1.5 16.5 7.5 + 0 O dz2 0.5 0.0 0.1 0.7 2.3 10.5 + 0 O dxz 0.0 5.9 0.0 0.0 0.0 0.0 + 0 O dyz 0.0 0.8 0.0 0.0 0.0 0.0 + 0 O dx2y2 2.0 0.0 0.5 1.4 24.0 3.3 + 0 O dxy 0.7 0.0 14.7 0.1 0.5 0.6 + 1 H s 0.8 0.0 0.5 0.7 12.9 4.2 + 1 H pz 0.0 61.3 0.0 0.0 0.0 0.0 + 1 H px 0.6 0.0 0.5 64.1 7.4 1.6 + 1 H py 14.1 0.0 39.1 1.6 2.6 2.0 + 2 H s 0.4 0.0 0.4 1.1 8.6 5.3 + 2 H pz 0.0 26.7 0.0 0.0 0.0 0.0 + 2 H px 23.1 0.0 33.1 0.4 0.1 1.8 + 2 H py 38.5 0.0 3.7 3.3 11.1 11.3 + + 36 37 38 39 40 + 3.56736 3.59470 3.60318 3.67666 4.01102 + 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- + 0 O s 0.0 0.0 0.7 0.9 6.4 + 0 O pz 0.1 0.1 0.0 0.0 0.0 + 0 O px 0.0 0.0 0.0 0.1 4.2 + 0 O py 0.0 0.0 0.2 0.2 0.2 + 0 O dz2 0.0 0.0 43.1 31.0 12.8 + 0 O dxz 3.0 94.9 0.0 0.0 0.0 + 0 O dyz 96.5 3.1 0.0 0.0 0.0 + 0 O dx2y2 0.0 0.0 4.9 16.9 59.1 + 0 O dxy 0.0 0.0 49.5 46.1 1.6 + 1 H s 0.0 0.0 0.1 0.2 6.6 + 1 H pz 0.0 1.9 0.0 0.0 0.0 + 1 H px 0.0 0.0 0.0 0.1 8.4 + 1 H py 0.0 0.0 0.6 0.7 0.1 + 2 H s 0.0 0.0 0.1 0.2 0.0 + 2 H pz 0.3 0.0 0.0 0.0 0.0 + 2 H px 0.0 0.0 0.1 0.1 0.0 + 2 H py 0.0 0.0 0.7 3.6 0.7 + +---------------------------- +LOEWDIN REDUCED ACTIVE MOs +---------------------------- + + 0 1 2 3 4 5 + -20.67736 -1.22370 -0.81865 -0.63664 -0.36786 -0.01100 + 2.00000 2.00000 1.97301 1.94943 1.24967 0.79948 + -------- -------- -------- -------- -------- -------- + 0 O s 99.5 70.8 2.6 0.1 0.0 8.2 + 0 O pz 0.0 0.0 0.0 0.0 92.8 0.0 + 0 O px 0.0 8.1 62.4 1.1 0.0 0.0 + 0 O py 0.0 1.3 1.5 73.2 0.0 19.8 + 1 H s 0.0 3.4 27.3 0.9 0.0 5.1 + 1 H pz 0.0 0.0 0.0 0.0 5.2 0.0 + 1 H px 0.3 8.3 2.5 0.2 0.0 0.5 + 2 H s 0.0 2.7 0.4 17.4 0.0 47.6 + 2 H py 0.1 5.3 0.2 1.6 0.0 13.3 + + 6 7 8 9 10 11 + 0.59646 0.05727 0.10119 0.17904 0.18057 0.22824 + 0.02840 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 O s 5.6 0.6 2.8 3.5 0.0 0.5 + 0 O pz 0.0 0.0 0.0 0.0 92.6 0.0 + 0 O px 42.1 1.2 5.1 41.2 0.0 38.8 + 0 O py 1.0 6.0 0.8 41.9 0.0 34.7 + 0 O dx2y2 6.2 0.1 0.6 0.0 0.0 4.3 + 1 H s 32.5 89.0 0.6 2.2 0.0 5.3 + 1 H px 9.3 1.5 0.0 0.7 0.0 1.3 + 1 H py 0.0 0.2 0.1 2.3 0.0 5.0 + 2 H s 0.6 0.8 89.0 4.3 0.0 5.3 + +------------------------------------------------------------------------------ + ORCA POPULATION ANALYSIS +------------------------------------------------------------------------------ +Input electron density ... ho-h_cas_aDZ_scanSA.scfp +Input spin density ... ho-h_cas_aDZ_scanSA.scfr +BaseName (.gbw .S,...) ... ho-h_cas_aDZ_scanSA + + ******************************** + * MULLIKEN POPULATION ANALYSIS * + ******************************** + +------------------------------------------ +MULLIKEN ATOMIC CHARGES AND SPIN DENSITIES +------------------------------------------ + 0 O : -0.190255 0.524216 + 1 H : 0.250998 -0.022197 + 2 H : -0.060743 0.497981 +Sum of atomic charges : -0.0000000 +Sum of atomic spin densities: 1.0000000 + +--------------------------------------------------- +MULLIKEN REDUCED ORBITAL CHARGES AND SPIN DENSITIES +--------------------------------------------------- +CHARGE + 0 O s : 3.909675 s : 3.909675 + pz : 1.237758 p : 4.273382 + px : 1.348158 + py : 1.687466 + dz2 : 0.002658 d : 0.007198 + dxz : 0.001062 + dyz : 0.000187 + dx2y2 : 0.002110 + dxy : 0.001180 + 1 H s : 0.685250 s : 0.685250 + pz : 0.009252 p : 0.063752 + px : 0.035904 + py : 0.018597 + 2 H s : 1.025605 s : 1.025605 + pz : 0.001415 p : 0.035138 + px : 0.004515 + py : 0.029209 + +SPIN + 0 O s : -0.014697 s : -0.014697 + pz : 0.494232 p : 0.535671 + px : 0.019052 + py : 0.022387 + dz2 : 0.001106 d : 0.003242 + dxz : 0.000424 + dyz : 0.000075 + dx2y2 : 0.001134 + dxy : 0.000503 + 1 H s : -0.025177 s : -0.025177 + pz : 0.003694 p : 0.002980 + px : -0.000417 + py : -0.000298 + 2 H s : 0.480117 s : 0.480117 + pz : 0.000565 p : 0.017865 + px : -0.000193 + py : 0.017493 + + + ******************************* + * LOEWDIN POPULATION ANALYSIS * + ******************************* + +----------------------------------------- +LOEWDIN ATOMIC CHARGES AND SPIN DENSITIES +----------------------------------------- + 0 O : 0.169998 0.615423 + 1 H : -0.078976 0.048529 + 2 H : -0.091022 0.336048 + +-------------------------------------------------- +LOEWDIN REDUCED ORBITAL CHARGES AND SPIN DENSITIES +-------------------------------------------------- +CHARGE + 0 O s : 3.524409 s : 3.524409 + pz : 1.159390 p : 4.228501 + px : 1.426289 + py : 1.642821 + dz2 : 0.019845 d : 0.077092 + dxz : 0.000240 + dyz : 0.000046 + dx2y2 : 0.053969 + dxy : 0.002993 + 1 H s : 0.677019 s : 0.677019 + pz : 0.065207 p : 0.401957 + px : 0.230716 + py : 0.106034 + 2 H s : 0.781697 s : 0.781697 + pz : 0.024792 p : 0.309325 + px : 0.036745 + py : 0.247788 + +SPIN + 0 O s : 0.042310 s : 0.042310 + pz : 0.462940 p : 0.550001 + px : 0.012562 + py : 0.074499 + dz2 : 0.007129 d : 0.023112 + dxz : 0.000096 + dyz : 0.000019 + dx2y2 : 0.014499 + dxy : 0.001370 + 1 H s : 0.014102 s : 0.014102 + pz : 0.026037 p : 0.034427 + px : 0.004516 + py : 0.003874 + 2 H s : 0.263702 s : 0.263702 + pz : 0.009899 p : 0.072347 + px : 0.000128 + py : 0.062319 + + + ***************************** + * MAYER POPULATION ANALYSIS * + ***************************** + + NA - Mulliken gross atomic population + ZA - Total nuclear charge + QA - Mulliken gross atomic charge + VA - Mayer's total valence + BVA - Mayer's bonded valence + FA - Mayer's free valence + + ATOM NA ZA QA VA BVA FA + 0 O 8.1903 8.0000 -0.1903 2.2030 1.0577 1.1453 + 1 H 0.7490 1.0000 0.2510 0.9143 0.8612 0.0531 + 2 H 1.0607 1.0000 -0.0607 1.0753 0.1740 0.9013 + + Mayer bond orders larger than 0.100000 +B( 0-O , 1-H ) : 0.8725 B( 0-O , 2-H ) : 0.1852 + +------------------ +MOLECULAR ORBITALS +------------------ + 0 1 2 3 4 5 + -20.67736 -1.22370 -0.81865 -0.63664 -0.36786 -0.01100 + 2.00000 2.00000 1.97301 1.94943 1.24967 0.79948 + -------- -------- -------- -------- -------- -------- + 0O 1s -1.001347 0.000274 -0.001050 0.003092 0.000000 0.008414 + 0O 2s -0.001569 -0.484370 -0.095533 -0.003697 0.000000 0.135605 + 0O 3s 0.007136 -0.543207 0.023267 -0.010818 -0.000000 0.272287 + 0O 4s 0.003604 -0.076147 0.005701 -0.026350 -0.000000 0.092117 + 0O 1pz 0.000000 -0.000000 -0.000000 -0.000000 0.668772 -0.000000 + 0O 1px -0.000111 0.175297 -0.507938 0.064209 -0.000000 0.007720 + 0O 1py -0.000606 0.072125 -0.084826 -0.557221 -0.000000 0.365777 + 0O 2pz 0.000000 -0.000000 -0.000000 -0.000000 0.450263 -0.000000 + 0O 2px 0.002218 0.127237 -0.239559 0.021822 -0.000000 -0.011943 + 0O 2py 0.000546 0.044904 -0.071365 -0.373020 -0.000000 0.297308 + 0O 3pz -0.000000 0.000000 -0.000000 -0.000000 0.042143 -0.000000 + 0O 3px 0.000898 0.001512 -0.026192 0.002806 -0.000000 -0.044271 + 0O 3py 0.000164 0.001215 -0.013630 -0.051631 -0.000000 0.071832 + 0O 1dz2 0.000201 0.000464 0.010853 0.002165 0.000000 0.003035 + 0O 1dxz 0.000000 0.000000 -0.000000 -0.000000 0.011079 -0.000000 + 0O 1dyz 0.000000 0.000000 -0.000000 -0.000000 0.003282 0.000000 + 0O 1dx2y2 0.000003 0.002554 -0.018084 0.010735 0.000000 0.006408 + 0O 1dxy -0.000008 0.002375 -0.002040 -0.007485 -0.000000 0.008408 + 0O 2dz2 -0.000322 -0.004046 -0.004813 0.006236 0.000000 0.009840 + 0O 2dxz 0.000000 0.000000 -0.000000 -0.000000 0.016876 0.000000 + 0O 2dyz 0.000000 0.000000 0.000000 -0.000000 0.009316 -0.000000 + 0O 2dx2y2 0.000005 0.011602 0.016465 0.002237 -0.000000 0.004690 + 0O 2dxy -0.000117 0.005008 -0.009099 -0.011424 -0.000000 0.009916 + 1H 1s 0.000277 -0.020765 -0.431852 0.088105 0.000000 -0.027450 + 1H 2s -0.004901 0.066184 -0.053683 0.005370 0.000000 -0.009350 + 1H 3s -0.000499 0.003606 0.001502 -0.006777 0.000000 0.029424 + 1H 1pz 0.000000 -0.000000 -0.000000 -0.000000 0.019141 -0.000000 + 1H 1px -0.000403 0.017352 0.055624 -0.010801 0.000000 -0.006986 + 1H 1py -0.000021 0.001206 -0.007185 -0.017989 -0.000000 0.010038 + 1H 2pz -0.000000 0.000000 -0.000000 0.000000 0.003035 -0.000000 + 1H 2px 0.002243 -0.008668 -0.015884 0.007972 -0.000000 -0.026419 + 1H 2py -0.000167 0.001186 0.000150 -0.007819 -0.000000 0.006892 + 2H 1s -0.000572 -0.036669 -0.010639 -0.253822 -0.000000 -0.453970 + 2H 2s -0.001221 0.037096 0.004248 -0.045753 -0.000000 -0.697260 + 2H 3s 0.000075 0.003571 -0.004814 0.004128 -0.000000 -0.205162 + 2H 1pz 0.000000 0.000000 -0.000000 -0.000000 0.006782 -0.000000 + 2H 1px -0.000060 0.000147 -0.007698 -0.003657 -0.000000 0.001113 + 2H 1py 0.000279 0.009566 0.000108 0.025914 0.000000 -0.028289 + 2H 2pz -0.000000 0.000000 -0.000000 -0.000000 0.000280 -0.000000 + 2H 2px 0.000054 0.001755 -0.003215 0.001242 -0.000000 -0.014503 + 2H 2py 0.000632 -0.012685 -0.009230 -0.040303 -0.000000 -0.068254 + 6 7 8 9 10 11 + 0.59646 0.05727 0.10119 0.17904 0.18057 0.22824 + 0.02840 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0O 1s -0.075291 0.008930 0.005202 -0.010876 0.000000 -0.010015 + 0O 2s -0.296153 0.018598 0.027663 0.053487 -0.000000 -0.009516 + 0O 3s -0.231891 -0.080058 -0.015134 0.336444 -0.000000 0.213828 + 0O 4s -0.133128 -1.572393 -1.652450 1.269061 -0.000000 1.016608 + 0O 1pz -0.000000 0.000000 -0.000000 0.000000 0.157312 -0.000000 + 0O 1px -0.765789 0.034749 0.013876 -0.048090 0.000000 -0.030960 + 0O 1py 0.102519 0.047387 0.088524 -0.068494 0.000000 0.082137 + 0O 2pz 0.000000 0.000000 0.000000 0.000000 0.288039 -0.000000 + 0O 2px -0.104589 -0.086681 -0.046135 -0.083234 0.000000 0.189800 + 0O 2py 0.037575 0.036439 0.016076 -0.058977 0.000000 -0.045350 + 0O 3pz 0.000000 -0.000000 -0.000000 -0.000000 -1.350688 0.000000 + 0O 3px -0.003680 -0.610496 -0.107690 1.214809 -0.000000 2.149918 + 0O 3py 0.000308 0.117197 -0.661584 1.306985 -0.000000 -1.904743 + 0O 1dz2 0.014152 0.000714 -0.001986 0.012242 -0.000000 -0.001942 + 0O 1dxz -0.000000 0.000000 0.000000 0.000000 0.010779 -0.000000 + 0O 1dyz -0.000000 0.000000 -0.000000 0.000000 0.005467 -0.000000 + 0O 1dx2y2 -0.033309 -0.002437 0.001145 0.000239 0.000000 -0.021206 + 0O 1dxy 0.005787 0.000366 0.002762 -0.005433 0.000000 -0.000018 + 0O 2dz2 -0.008088 0.023269 0.031802 -0.037772 0.000000 0.005146 + 0O 2dxz 0.000000 0.000000 -0.000000 -0.000000 -0.036727 0.000000 + 0O 2dyz -0.000000 -0.000000 0.000000 -0.000000 -0.023027 0.000000 + 0O 2dx2y2 0.001264 -0.024334 0.019807 -0.010778 0.000000 0.111681 + 0O 2dxy 0.010133 0.008782 0.005215 0.029140 -0.000000 0.004435 + 1H 1s 0.863437 -0.062581 0.018634 -0.059595 0.000000 -0.137707 + 1H 2s 0.327976 0.691199 0.484595 -1.162615 0.000000 -2.445289 + 1H 3s 0.005949 2.634450 -0.901533 0.074412 -0.000000 -1.928099 + 1H 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0.000000 0.000000 0.007023 0.310573 0.106004 + + + +------------------------------------------------------------- + Forming the transition density ... done in 0.0 sec +------------------------------------------------------------- +Memory for address arrays ... done +Make address arrays ... done +Memory for buffers ... done +Setting up spin-function prototypes ... (MAXOPEN=4) 2 4 6 done +Trivial cases - DOMO's ... done ( 0.0 MB) +Number of open shells ... 2 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Number of open shells ... 4 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Coupling container construction done +Memory for address arrays ... done +Make address arrays ... done +Memory for buffers ... done +Setting up spin-function prototypes ... (MAXOPEN=4) 0 2 4 6 done +Trivial cases - DOMO's ... done ( 0.0 MB) +Number of open shells ... 0 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Number of open shells ... 2 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Number of open shells ... 4 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Coupling container construction done + +-------------- +CASSCF TIMINGS +-------------- + +Total time ... 5.8 sec +Sum of individual times ... 5.2 sec ( 90.5%) + +Calculation of AO operators + F(Core) operator ... 0.1 sec ( 1.2%) + G(Act) operator ... 0.1 sec ( 1.7%) +Calculation of MO transformed quantities + J(MO) operators ... 2.1 sec ( 37.0%) + AO->MO one electron integrals ... 0.0 sec ( 0.0%) +Configuration interaction steps + CI-setup phase ... 0.2 sec ( 3.1%) + CI-solution phase ... 2.6 sec ( 45.5%) + Generation of densities ... 0.0 sec ( 0.3%) +Orbital improvement steps + Orbital gradient ... 0.0 sec ( 0.1%) + O(1) converger ... 0.1 sec ( 1.3%) +CPCM steps + Total CPCM time ... 0.0 sec ( 0.3%) +Properties ... 0.0 sec ( 0.1%) + SOC integral calculation ... 0.0 sec ( 0.0%) + SSC RMEs (incl. integrals) ... 0.0 sec ( 0.0%) + SOC RMEs ... 0.0 sec ( 0.0%) + +Maximum memory used throughout the entire CASSCF-calculation: 36.5 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +------------------------------------------------------------------------------ + ORCA PROPERTY INTEGRAL CALCULATIONS +------------------------------------------------------------------------------ + +GBWName ... ho-h_cas_aDZ_scanSA.gbw +Number of atoms ... 3 +Number of basis functions ... 47 +Max core memory ... 2000 MB + +Dipole integrals ... YES +Quadrupole integrals ... NO +Linear momentum integrals ... NO +Angular momentum integrals ... YES +Higher moments length integrals ... NO +Higher moments velocity integrals ... NO +Kinetic energy integrals ... NO +GIAO right hand sides ... NO +GIAO dipole derivative integrals ... NO +SOC integrals ... NO +EPR diamagnetic integrals (GIAO) ... NO +EPR gauge integrals ... NO +Field gradient integrals ... NO ( 0 nuclei) +Spin-dipole/Fermi contact integrals ... NO ( 0 nuclei) +Contact density integrals ... NO ( 0 nuclei) +Nucleus-orbit integrals ... NO ( 0 nuclei) +Geometric perturbations ... NO ( 3 nuclei) + +Choice of electric origin ... Center of mass +Position of electric origin ... ( -0.3063, -1.5942, -0.0080) +Choice of magnetic origin ... GIAO +Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) + +Calculating integrals ... Electric Dipole (Length) done ( 0.0 sec) +Calculating integrals ... Angular Momentum (ElOri) done ( 0.0 sec) + +Property integrals calculated in 0.0 sec + +Maximum memory used throughout the entire PROPINT-calculation: 3.7 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + ORCA-CASSCF +------------------------------------------------------------------------------- + +Setting up the integral package ... done + + +========================================== +CASSCF UV, CD spectra and dipole moments +========================================== + +---------------------------------------------------------------------------------------------------- + ABSORPTION SPECTRUM VIA TRANSITION ELECTRIC DIPOLE MOMENTS +---------------------------------------------------------------------------------------------------- + Transition Energy Energy Wavelength fosc(D2) D2 DX DY DZ + (eV) (cm-1) (nm) (au**2) (au) (au) (au) +---------------------------------------------------------------------------------------------------- + 0-1A -> 1-1A 4.517113 36433.0 274.5 0.000744241 0.00673 0.00000 0.00000 0.08201 + +------------------------------------------------------------------------------------------ + CD SPECTRUM VIA TRANSITION ELECTRIC DIPOLE MOMENTS +------------------------------------------------------------------------------------------ + Transition Energy Energy Wavelength R MX MY MZ + (eV) (cm-1) (nm) (1e40*cgs) (au) (au) (au) +------------------------------------------------------------------------------------------ + 0-1A -> 1-1A 4.517113 36433.0 274.5 0.00000 -0.31679 -0.00545 -0.00000 +Calculating Transition_Moments ... + +-------------- +CASSCF TIMINGS +-------------- + +Total time ... 0.3 sec +Sum of individual times ... 0.2 sec ( 48.4%) + +Calculation of AO operators +Calculation of MO transformed quantities +Configuration interaction steps + CI-setup phase ... 0.2 sec ( 48.4%) +Orbital improvement steps +Properties ... 0.0 sec ( 0.0%) + SOC integral calculation ... 0.0 sec ( 0.0%) + SSC RMEs (incl. integrals) ... 0.0 sec ( 0.0%) + SOC RMEs ... 0.0 sec ( 0.0%) + +Maximum memory used throughout the entire CASSCF-calculation: 36.5 MB + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -75.898924877798 +------------------------- -------------------- + + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) +Two-electron gradient (SHARK) ... done ( 0.0 sec) + +WARNING: THERE ARE 3 CONSTRAINED CARTESIAN COORDINATES + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 O : -0.022505333 0.034100434 0.000000000 + 2 H : 0.019783914 -0.003060851 -0.000000000 + 3 H : 0.002721418 -0.031039584 0.000000000 + +Difference to translation invariance: + : 0.0000000000 0.0000000000 0.0000000000 + +Difference to rotation invariance: + : -0.0000000000 0.0000000000 0.0000008828 + +Norm of the Cartesian gradient ... 0.0551449323 +RMS gradient ... 0.0183816441 +MAX gradient ... 0.0341004344 + +------- +TIMINGS +------- + +Total SCF gradient time .... 0.027 sec + +Densities .... 0.002 sec ( 6.6%) +One electron gradient .... 0.004 sec ( 16.1%) +Two electron gradient .... 0.019 sec ( 70.8%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 13.3 MB +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (2022 redundants) done +Validating the new internal coordinates .... (2022 redundants) done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 3 +Number of internal coordinates .... 6 +Current Energy .... -75.898924878 Eh +Current gradient norm .... 0.055144932 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.300 +Evaluating the initial hessian .... (Almloef) done +Projecting the Hessian .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.998023082 +Lowest eigenvalues of augmented Hessian: + -0.000904430 0.095006402 0.374800816 1000.000000000 1000.000000000 +Length of the computed step .... 0.062972938 +The final length of the internal step .... 0.062972938 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0257085942 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0125421438 RMS(Int)= 0.0257136810 +Imposing constraints: + Iter 0: RMS(Cart)= 0.0000211995 RMS(Int)= 0.0000324255 + Iter 5: RMS(Cart)= 0.0000000280 RMS(Int)= 0.0000000429 +CONVERGED +done +Storing new coordinates .... done + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + RMS gradient 0.0068725712 0.0001000000 NO + MAX gradient 0.0147755084 0.0003000000 NO + RMS step 0.0257085942 0.0020000000 NO + MAX step 0.0440332867 0.0040000000 NO + ........................................................ + Max(Bonds) 0.0233 Max(Angles) 0.80 + Max(Dihed) 0.00 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(H 1,O 0) 1.0092 0.018643 -0.0233 0.9859 + 2. B(H 2,O 0) 1.3133 -0.025751 0.0000 1.3133 C + 3. B(H 2,H 1) 1.8060 -0.003185 -0.0220 1.7840 + 4. A(H 1,O 0,H 2) 101.27 0.003887 -0.45 100.82 + 5. A(O 0,H 1,H 2) 45.49 -0.010395 0.80 46.30 + 6. A(O 0,H 2,H 1) 33.23 0.006509 -0.35 32.88 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 6.066 %) +Internal coordinates : 0.000 s ( 1.288 %) +B/P matrices and projection : 0.000 s ( 3.558 %) +Hessian update/contruction : 0.001 s (44.290 %) +Making the step : 0.000 s ( 3.151 %) +Converting the step to Cartesian: 0.000 s ( 1.322 %) +Storing new data : 0.001 s (19.214 %) +Checking convergence : 0.000 s ( 0.034 %) +Final printing : 0.001 s (21.010 %) +Total time : 0.003 s + +Time for energy+gradient : 14.587 s +Time for complete geometry iter : 15.889 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 2 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + O -0.200454 -0.916412 -0.004254 + H 0.783919 -0.971784 -0.004254 + H -0.374033 0.385400 -0.004254 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 O 8.0000 0 15.999 -0.378803 -1.731768 -0.008039 + 1 H 1.0000 0 1.008 1.481392 -1.836406 -0.008039 + 2 H 1.0000 0 1.008 -0.706820 0.728301 -0.008039 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + H 1 0 0 0.985928821554 0.00000000 0.00000000 + H 1 2 0 1.313333309292 100.81437170 0.00000000 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + H 1 0 0 1.863135460277 0.00000000 0.00000000 + H 1 2 0 2.481840277119 100.81437170 0.00000000 + + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021, v3 2022-2024 +------------------------------------------------------------------------------ + + +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 3 +Number of basis functions ... 47 +Number of shells ... 25 +Maximum angular momentum ... 2 +Integral batch strategy ... SHARK/LIBINT Hybrid +RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) +Printlevel ... 1 +Contraction scheme used ... PARTIAL GENERAL contraction +Prescreening option ... SCHWARTZ + Thresh ... 2.500e-11 + Tcut ... 2.500e-12 + Tpresel ... 2.500e-12 +Coulomb Range Separation ... NOT USED +Exchange Range Separation ... NOT USED +Multipole approximations ... NOT USED +Finite Nucleus Model ... NOT USED +CABS basis ... NOT available +Auxiliary Coulomb fitting basis ... NOT available +Auxiliary J/K fitting basis ... NOT available +Auxiliary Correlation fitting basis ... NOT available +Auxiliary 'external' fitting basis ... NOT available + +Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 25 +Save PGC pre-screening integrals ... done ( 0.0 sec) Dimension = 25 +Calculate PGC overlap integrals ... done ( 0.0 sec) Dimension = 19 +Calculating pre-screening integrals (ORCA) ... done ( 0.1 sec) Dimension = 19 +Check shell pair data ... done ( 0.0 sec) +Shell pair information +Shell pair cut-off parameter TPreSel ... 2.5e-12 +Total number of shell pairs ... 325 +Shell pairs after pre-screening ... 325 +Total number of primitive shell pairs ... 505 +Primitive shell pairs kept ... 492 + la=0 lb=0: 136 shell pairs + la=1 lb=0: 112 shell pairs + la=1 lb=1: 28 shell pairs + la=2 lb=0: 32 shell pairs + la=2 lb=1: 14 shell pairs + la=2 lb=2: 3 shell pairs + +Calculating one electron integrals ... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 7.813868793714 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 3.154e-03 +Time for diagonalization ... 0.000 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.001 sec +Total time needed ... 0.005 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit +Diffuse basis detected: some atoms will have their outermost + angular grid increased by 1. + +Total number of grid points ... 13571 +Total number of batches ... 214 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4524 + +--------------------- +SHARK GRID GENERATION +--------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit +Diffuse basis detected: some atoms will have their outermost + angular grid increased by 1. +Steep s-basis detected: some atoms will have their radial + grid points doubled. + +Total number of grid points ... 20122 +Total number of batches ... 316 +Average number of points per batch ... 63 +Average number of grid points per atom ... 6707 +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 0.3 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 11.4 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +Occupation numbers will be reassigned to an Aufbau configuration + **** ENERGY FILE WAS UPDATED (ho-h_cas_aDZ_scanSA.en.tmp) **** +Finished Guess after 0.3 sec +Maximum memory used throughout the entire GUESS-calculation: 3.6 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + ORCA-CASSCF +------------------------------------------------------------------------------- + +Setting up the integral package ... Building the CAS space ... done (35 configurations for Mult=3) +Building the CAS space ... done (45 configurations for Mult=1) + +SYSTEM-SPECIFIC SETTINGS: +Number of active electrons ... 6 +Number of active orbitals ... 5 +Total number of electrons ... 10 +Total number of orbitals ... 41 + +Determined orbital ranges: + Internal 0 - 1 ( 2 orbitals) + Active 2 - 6 ( 5 orbitals) + External 7 - 40 ( 34 orbitals) +Number of rotation parameters ... 248 + +CI-STEP: +CI strategy ... General CI +Number of multiplicity blocks ... 2 +BLOCK 0 WEIGHT= 0.5000 + Multiplicity ... 3 + #(Configurations) ... 35 + #(CSFs) ... 45 + #(Roots) ... 1 + ROOT=0 WEIGHT= 0.500000 + +BLOCK 1 WEIGHT= 0.5000 + Multiplicity ... 1 + #(Configurations) ... 45 + #(CSFs) ... 50 + #(Roots) ... 2 + ROOT=0 WEIGHT= 0.250000 + ROOT=1 WEIGHT= 0.250000 + + PrintLevel ... 1 + N(GuessMat) ... 2048 + MaxDim(CI) ... 10 + MaxIter(CI) ... 64 + Energy Tolerance CI ... 2.50e-09 + Residual Tolerance CI ... 2.50e-09 + Shift(CI) ... 1.00e-04 + +INTEGRAL-TRANSFORMATION-STEP: + Algorithm ... EXACT + +ORBITAL-IMPROVEMENT-STEP: + Algorithm ... SuperCI(PT) + Default Parametrization ... CAYLEY + Act-Act rotations ... depends on algorithm used + + Note: SuperCI(PT) will ignore FreezeIE, FreezeAct and FreezeGrad. In general Default settings are encouraged. + In conjunction with ShiftUp, ShiftDn or GradScaling the performance of SuperCI(PT) is less optimal. + + MaxRot ... 2.00e-01 + Max. no of vectors (DIIS) ... 15 + DThresh (cut-off) metric ... 1.00e-06 + Switch step at gradient ... 3.00e-02 + Switch step at iteration ... 50 + Switch step to ... SuperCI(PT) + +SCF-SETTINGS: + Incremental ... on + RIJCOSX approximation ... off + RI-JK approximation ... off + AO integral handling ... DIRECT + Integral Neglect Thresh ... 2.50e-11 + Primitive cutoff TCut ... 2.50e-12 + Energy convergence tolerance ... 2.50e-08 + Orbital gradient convergence ... 2.50e-04 + Max. number of iterations ... 75 + + +FINAL ORBITALS: + Active Orbitals ... natural + Internal Orbitals ... canonical + External Orbitals ... canonical + +------------------ +CAS-SCF ITERATIONS +------------------ + + +MACRO-ITERATION 1: + --- Inactive Energy E0 = -63.51514313 Eh +CI-ITERATION 0: + -75.865702641 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -76.014011911 0.000000000000 ( 0.00) + -75.846889562 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + + <<<<<<<<<<<<<<<<<>>>>>>>>>>>>>>>>> + +BLOCK 0 MULT= 3 NROOTS= 1 +ROOT 0: E= -75.8657026410 Eh + 0.97404 [ 34]: 22110 + 0.01088 [ 29]: 21120 + 0.00949 [ 3]: 02112 + +BLOCK 1 MULT= 1 NROOTS= 2 +ROOT 0: E= -76.0140119110 Eh + 0.86224 [ 44]: 22200 + 0.09957 [ 38]: 21210 + 0.01875 [ 31]: 20220 + 0.00790 [ 7]: 02202 + 0.00273 [ 24]: 12201 +ROOT 1: E= -75.8468895620 Eh 4.548 eV 36679.1 cm**-1 + 0.96168 [ 43]: 22110 + 0.02325 [ 36]: 21120 + 0.00941 [ 5]: 02112 + + <<<<<<<<<<<<<<<<<>>>>>>>>>>>>>>>>> + + E(CAS)= -75.898076689 Eh DE= 0.000000e+00 + --- Energy gap subspaces: Ext-Act = -0.565 Act-Int = 0.390 + N(occ)= 1.97510 1.94959 1.24969 0.79943 0.02619 + ||g|| = 3.200545e-01 Max(G)= 3.032706e-01 Rot=6,0 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.020881032 Max(X)(2,1) = -0.014795587 + --- SFit(Active Orbitals) + +MACRO-ITERATION 2: + --- Inactive Energy E0 = -63.53162915 Eh +CI-ITERATION 0: + -75.867183520 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -76.014813833 0.000000000000 ( 0.00) + -75.848234534 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.899353852 Eh DE= -1.277163e-03 + --- Energy gap subspaces: Ext-Act = -0.570 Act-Int = 0.403 + N(occ)= 1.97487 1.94947 1.24968 0.79956 0.02641 + ||g|| = 2.810396e-02 Max(G)= 1.471423e-02 Rot=6,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.008667986 Max(X)(2,1) = 0.005807162 + --- SFit(Active Orbitals) + +MACRO-ITERATION 3: + --- Inactive Energy E0 = -63.52310458 Eh +CI-ITERATION 0: + -75.867213093 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -76.014924093 0.000000000000 ( 0.00) + -75.848275462 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.899406435 Eh DE= -5.258328e-05 + --- Energy gap subspaces: Ext-Act = -0.570 Act-Int = 0.398 + N(occ)= 1.97491 1.94953 1.24968 0.79952 0.02636 + ||g|| = 1.469459e-02 Max(G)= 1.002399e-02 Rot=6,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.003938080 Max(X)(2,1) = 0.002694463 + --- SFit(Active Orbitals) + +MACRO-ITERATION 4: + --- Inactive Energy E0 = -63.51789767 Eh +CI-ITERATION 0: + -75.867229498 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -76.014959698 0.000000000000 ( 0.00) + -75.848295009 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.899428426 Eh DE= -2.199055e-05 + --- Energy gap subspaces: Ext-Act = -0.572 Act-Int = 0.394 + N(occ)= 1.97497 1.94955 1.24968 0.79951 0.02628 + ||g|| = 7.248912e-03 Max(G)= 4.856046e-03 Rot=6,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.003302972 Max(X)(2,1) = 0.002684707 + --- SFit(Active Orbitals) + +MACRO-ITERATION 5: + --- Inactive Energy E0 = -63.50872117 Eh +CI-ITERATION 0: + -75.867243275 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -76.014957000 0.000000000000 ( 0.00) + -75.848311438 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.899438747 Eh DE= -1.032115e-05 + --- Energy gap subspaces: Ext-Act = -0.576 Act-Int = 0.388 + N(occ)= 1.97510 1.94955 1.24968 0.79952 0.02614 + ||g|| = 2.549182e-03 Max(G)= 1.176369e-03 Rot=6,0 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.001807103 Max(X)(2,1) = 0.001580483 + --- SFit(Active Orbitals) + +MACRO-ITERATION 6: + --- Inactive Energy E0 = -63.50269653 Eh +CI-ITERATION 0: + -75.867243441 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -76.014957857 0.000000000000 ( 0.00) + -75.848315621 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.899440090 Eh DE= -1.342864e-06 + --- Energy gap subspaces: Ext-Act = -0.578 Act-Int = 0.383 + N(occ)= 1.97517 1.94955 1.24968 0.79953 0.02607 + ||g|| = 1.053655e-03 Max(G)= 6.869663e-04 Rot=6,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.000494122 Max(X)(2,1) = 0.000412445 + --- SFit(Active Orbitals) + +MACRO-ITERATION 7: + --- Inactive Energy E0 = -63.50096458 Eh +CI-ITERATION 0: + -75.867243953 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -76.014957783 0.000000000000 ( 0.00) + -75.848315333 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.899440256 Eh DE= -1.660651e-07 + --- Energy gap subspaces: Ext-Act = -0.578 Act-Int = 0.382 + N(occ)= 1.97519 1.94954 1.24968 0.79953 0.02605 + ||g|| = 2.974507e-04 Max(G)= 1.735366e-04 Rot=6,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.000168071 Max(X)(2,1) = 0.000110462 + --- SFit(Active Orbitals) + +MACRO-ITERATION 8: + --- Inactive Energy E0 = -63.50048976 Eh +CI-ITERATION 0: + -75.867244271 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -76.014957569 0.000000000000 ( 0.00) + -75.848314971 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.899440271 Eh DE= -1.481403e-08 + --- Energy gap subspaces: Ext-Act = -0.578 Act-Int = 0.381 + N(occ)= 1.97519 1.94954 1.24968 0.79954 0.02605 + ||g|| = 1.238895e-04 Max(G)= 7.582359e-05 Rot=6,1 + ---- THE CAS-SCF ENERGY HAS CONVERGED ---- + ---- THE CAS-SCF GRADIENT HAS CONVERGED ---- + --- FINALIZING ORBITALS --- + ---- DOING ONE FINAL ITERATION FOR PRINTING ---- + --- Canonicalize Internal Space + --- Canonicalize External Space + +MACRO-ITERATION 9: + --- Inactive Energy E0 = -63.50048976 Eh + --- All densities will be recomputed +CI-ITERATION 0: + -75.867244271 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -76.014957569 0.000000000000 ( 0.00) + -75.848314971 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.899440271 Eh DE= 3.893774e-12 + --- Energy gap subspaces: Ext-Act = -0.578 Act-Int = 0.381 + N(occ)= 1.97521 1.94954 1.24968 0.79958 0.02598 + ||g|| = 1.238895e-04 Max(G)= -7.580268e-05 Rot=6,1 +-------------- +CASSCF RESULTS +-------------- + +Final CASSCF energy : -75.899440271 Eh -2065.3288 eV + + +--------------------------------------------- +CAS-SCF STATES FOR BLOCK 0 MULT= 3 NROOTS= 1 +--------------------------------------------- + +ROOT 0: E= -75.8672442710 Eh + 0.97437 [ 34]: 22110 + 0.01062 [ 29]: 21120 + 0.00957 [ 3]: 02112 + + +--------------------------------------------- +CAS-SCF STATES FOR BLOCK 1 MULT= 1 NROOTS= 2 +--------------------------------------------- + +ROOT 0: E= -76.0149575695 Eh + 0.86081 [ 44]: 22200 + 0.10149 [ 38]: 21210 + 0.01892 [ 31]: 20220 + 0.00804 [ 7]: 02202 +ROOT 1: E= -75.8483149707 Eh 4.535 eV 36573.8 cm**-1 + 0.96230 [ 43]: 22110 + 0.02314 [ 36]: 21120 + 0.00950 [ 5]: 02112 + + +----------------------------- +SA-CASSCF TRANSITION ENERGIES +------------------------------ + +LOWEST ROOT (ROOT 0 ,MULT 1) = -76.014957569 Eh -2068.472 eV + +STATE ROOT MULT DE/a.u. DE/eV DE/cm**-1 + 1: 0 3 0.147713 4.019 32419.3 + 2: 1 1 0.166643 4.535 36573.8 + + +-------------- +DENSITY MATRIX +-------------- + + 0 1 2 3 4 + 0 1.975214 0.000000 -0.000000 -0.000000 0.000000 + 1 0.000000 1.949544 -0.000000 -0.000000 -0.000000 + 2 -0.000000 -0.000000 1.249684 0.000000 -0.000000 + 3 -0.000000 -0.000000 0.000000 0.799578 0.000000 + 4 0.000000 -0.000000 -0.000000 0.000000 0.025979 +Trace of the electron density: 6.000000 +Extracting Spin-Density from 2-RDM (MULT=3) ... done +Extracting Spin-Density from 2-RDM (MULT=1) ... done + +------------------- +SPIN-DENSITY MATRIX +------------------- + + 0 1 2 3 4 + 0 0.000127 0.000529 0.000000 0.001092 -0.020258 + 1 0.000529 0.006267 0.000000 0.051316 -0.005025 + 2 0.000000 0.000000 0.499089 -0.000000 0.000000 + 3 0.001092 0.051316 -0.000000 0.493288 0.004259 + 4 -0.020258 -0.005025 0.000000 0.004259 0.001229 +Trace of the spin density: 1.000000 + +----------------- +ENERGY COMPONENTS +----------------- + +One electron energy : -119.545894900 Eh -3253.0092 eV +Two electron energy : 35.832585835 Eh 975.0542 eV +Nuclear repulsion energy : 7.813868794 Eh 212.6262 eV + ---------------- + -75.899440271 + +Kinetic energy : 75.915043268 Eh 2065.7533 eV +Potential energy : -151.814483539 Eh -4131.0821 eV +Virial ratio : -1.999794468 + ---------------- + -75.899440271 + +Core energy : -63.500489757 Eh -1727.9362 eV + + +---------------------------- +LOEWDIN REDUCED ACTIVE MOs +---------------------------- + + 0 1 2 3 4 5 + -20.67588 -1.21889 -0.83766 -0.63750 -0.36877 -0.01083 + 2.00000 2.00000 1.97521 1.94954 1.24968 0.79958 + -------- -------- -------- -------- -------- -------- + 0 O s 99.4 69.9 2.8 0.1 0.0 8.1 + 0 O pz 0.0 0.0 0.0 0.0 92.4 0.0 + 0 O px 0.0 8.6 62.1 1.0 0.0 0.0 + 0 O py 0.0 1.4 1.3 73.1 0.0 19.9 + 1 H s 0.1 3.6 27.6 0.8 0.0 5.1 + 1 H pz 0.0 0.0 0.0 0.0 5.6 0.0 + 1 H px 0.4 8.4 2.6 0.1 0.0 0.5 + 1 H py 0.0 0.1 0.2 5.2 0.0 0.8 + 2 H s 0.0 2.7 0.3 17.3 0.0 47.6 + 2 H py 0.1 5.3 0.2 1.6 0.0 13.3 + + 6 7 8 9 10 11 + 0.63523 0.05690 0.10099 0.17909 0.18016 0.22814 + 0.02598 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 O s 5.9 0.6 2.9 3.5 0.0 0.6 + 0 O pz 0.0 0.0 0.0 0.0 92.7 0.0 + 0 O px 42.0 1.2 5.1 41.5 0.0 38.7 + 0 O py 0.8 6.1 0.8 41.9 0.0 34.8 + 0 O dx2y2 6.1 0.0 0.6 0.0 0.0 4.3 + 1 H s 32.1 88.9 0.5 2.1 0.0 5.3 + 1 H px 9.9 1.5 0.0 0.7 0.0 1.2 + 1 H py 0.0 0.2 0.1 2.1 0.0 5.0 + 2 H s 0.5 0.8 89.0 4.3 0.0 5.4 + + +------------------------------------------------------------- + Forming the transition density ... done in 0.0 sec +------------------------------------------------------------- +Memory for address arrays ... done +Make address arrays ... done +Memory for buffers ... done +Setting up spin-function prototypes ... (MAXOPEN=4) 2 4 6 done +Trivial cases - DOMO's ... done ( 0.0 MB) +Number of open shells ... 2 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Number of open shells ... 4 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Coupling container construction done +Memory for address arrays ... done +Make address arrays ... done +Memory for buffers ... done +Setting up spin-function prototypes ... (MAXOPEN=4) 0 2 4 6 done +Trivial cases - DOMO's ... done ( 0.0 MB) +Number of open shells ... 0 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Number of open shells ... 2 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Number of open shells ... 4 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Coupling container construction done + +-------------- +CASSCF TIMINGS +-------------- + +Total time ... 5.5 sec +Sum of individual times ... 5.1 sec ( 91.5%) + +Calculation of AO operators + F(Core) operator ... 0.1 sec ( 1.2%) + G(Act) operator ... 0.1 sec ( 1.5%) +Calculation of MO transformed quantities + J(MO) operators ... 2.2 sec ( 39.3%) + AO->MO one electron integrals ... 0.0 sec ( 0.0%) +Configuration interaction steps + CI-setup phase ... 0.2 sec ( 3.4%) + CI-solution phase ... 2.5 sec ( 44.9%) + Generation of densities ... 0.0 sec ( 0.3%) +Orbital improvement steps + Orbital gradient ... 0.0 sec ( 0.1%) + O(1) converger ... 0.0 sec ( 0.7%) +CPCM steps + Total CPCM time ... 0.0 sec ( 0.1%) +Properties ... 0.0 sec ( 0.1%) + SOC integral calculation ... 0.0 sec ( 0.0%) + SSC RMEs (incl. integrals) ... 0.0 sec ( 0.0%) + SOC RMEs ... 0.0 sec ( 0.0%) + +Maximum memory used throughout the entire CASSCF-calculation: 36.7 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +------------------------------------------------------------------------------ + ORCA PROPERTY INTEGRAL CALCULATIONS +------------------------------------------------------------------------------ + +GBWName ... ho-h_cas_aDZ_scanSA.gbw +Number of atoms ... 3 +Number of basis functions ... 47 +Max core memory ... 2000 MB + +Dipole integrals ... YES +Quadrupole integrals ... NO +Linear momentum integrals ... NO +Angular momentum integrals ... YES +Higher moments length integrals ... NO +Higher moments velocity integrals ... NO +Kinetic energy integrals ... NO +GIAO right hand sides ... NO +GIAO dipole derivative integrals ... NO +SOC integrals ... NO +EPR diamagnetic integrals (GIAO) ... NO +EPR gauge integrals ... NO +Field gradient integrals ... NO ( 0 nuclei) +Spin-dipole/Fermi contact integrals ... NO ( 0 nuclei) +Contact density integrals ... NO ( 0 nuclei) +Nucleus-orbit integrals ... NO ( 0 nuclei) +Geometric perturbations ... NO ( 3 nuclei) + +Choice of electric origin ... Center of mass +Position of electric origin ... ( -0.2931, -1.6000, -0.0080) +Choice of magnetic origin ... GIAO +Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) + +Calculating integrals ... Electric Dipole (Length) done ( 0.0 sec) +Calculating integrals ... Angular Momentum (ElOri) done ( 0.0 sec) + +Property integrals calculated in 0.0 sec + +Maximum memory used throughout the entire PROPINT-calculation: 3.7 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + ORCA-CASSCF +------------------------------------------------------------------------------- + +Setting up the integral package ... done + + +========================================== +CASSCF UV, CD spectra and dipole moments +========================================== + +---------------------------------------------------------------------------------------------------- + ABSORPTION SPECTRUM VIA TRANSITION ELECTRIC DIPOLE MOMENTS +---------------------------------------------------------------------------------------------------- + Transition Energy Energy Wavelength fosc(D2) D2 DX DY DZ + (eV) (cm-1) (nm) (au**2) (au) (au) (au) +---------------------------------------------------------------------------------------------------- + 0-1A -> 1-1A 4.534576 36573.8 273.4 0.000745375 0.00671 0.00000 0.00000 0.08191 + +------------------------------------------------------------------------------------------ + CD SPECTRUM VIA TRANSITION ELECTRIC DIPOLE MOMENTS +------------------------------------------------------------------------------------------ + Transition Energy Energy Wavelength R MX MY MZ + (eV) (cm-1) (nm) (1e40*cgs) (au) (au) (au) +------------------------------------------------------------------------------------------ + 0-1A -> 1-1A 4.534576 36573.8 273.4 0.00000 -0.31707 -0.01205 -0.00000 +Calculating Transition_Moments ... + +-------------- +CASSCF TIMINGS +-------------- + +Total time ... 0.3 sec +Sum of individual times ... 0.2 sec ( 48.8%) + +Calculation of AO operators +Calculation of MO transformed quantities +Configuration interaction steps + CI-setup phase ... 0.2 sec ( 48.8%) +Orbital improvement steps +Properties ... 0.0 sec ( 0.0%) + SOC integral calculation ... 0.0 sec ( 0.0%) + SSC RMEs (incl. integrals) ... 0.0 sec ( 0.0%) + SOC RMEs ... 0.0 sec ( 0.0%) + +Maximum memory used throughout the entire CASSCF-calculation: 36.7 MB + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -75.899440270536 +------------------------- -------------------- + + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) +Two-electron gradient (SHARK) ... done ( 0.0 sec) + +WARNING: THERE ARE 3 CONSTRAINED CARTESIAN COORDINATES + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 O : -0.004771341 0.033256457 0.000000000 + 2 H : 0.001711580 -0.001630096 0.000000000 + 3 H : 0.003059761 -0.031626361 -0.000000000 + +Difference to translation invariance: + : 0.0000000000 0.0000000000 0.0000000000 + +Difference to rotation invariance: + : -0.0000000000 0.0000000000 -0.0000064512 + +Norm of the Cartesian gradient ... 0.0463026261 +RMS gradient ... 0.0154342087 +MAX gradient ... 0.0332564567 + +------- +TIMINGS +------- + +Total SCF gradient time .... 0.027 sec + +Densities .... 0.002 sec ( 7.6%) +One electron gradient .... 0.004 sec ( 16.0%) +Two electron gradient .... 0.019 sec ( 72.2%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 13.5 MB +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (2022 redundants) done +Validating the new internal coordinates .... (2022 redundants) done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 3 +Number of internal coordinates .... 6 +Current Energy .... -75.899440271 Eh +Current gradient norm .... 0.046302626 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.300 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.999775248 +Lowest eigenvalues of augmented Hessian: + -0.000036871 0.081034090 0.389824104 906.864338071 1000.000000000 +Length of the computed step .... 0.021205061 +The final length of the internal step .... 0.021205061 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0086569298 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0043414508 RMS(Int)= 0.0086586522 +Imposing constraints: + Iter 0: RMS(Cart)= 0.0000122164 RMS(Int)= 0.0000191927 + Iter 5: RMS(Cart)= 0.0000000178 RMS(Int)= 0.0000000280 +CONVERGED +done +Storing new coordinates .... done +The predicted energy change is .... -0.000018444 +Previously predicted energy change .... -0.000454008 +Actually observed energy change .... -0.000515393 +Ratio of predicted to observed change .... 1.135205149 +New trust radius .... 0.450000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0005153927 0.0000050000 NO + RMS gradient 0.0007253736 0.0001000000 NO + MAX gradient 0.0013711488 0.0003000000 NO + RMS step 0.0086569298 0.0020000000 NO + MAX step 0.0166266144 0.0040000000 NO + ........................................................ + Max(Bonds) 0.0088 Max(Angles) 0.54 + Max(Dihed) 0.00 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(H 1,O 0) 0.9859 0.004305 -0.0029 0.9831 + 2. B(H 2,O 0) 1.3133 -0.023939 -0.0000 1.3133 C + 3. B(H 2,H 1) 1.7840 -0.007137 -0.0088 1.7752 + 4. A(H 1,O 0,H 2) 100.81 0.007419 -0.54 100.27 + 5. A(O 0,H 1,H 2) 46.31 -0.009364 0.40 46.71 + 6. A(O 0,H 2,H 1) 32.88 0.001946 0.15 33.02 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 6.027 %) +Internal coordinates : 0.000 s ( 0.404 %) +B/P matrices and projection : 0.000 s ( 2.796 %) +Hessian update/contruction : 0.001 s (45.604 %) +Making the step : 0.000 s ( 4.318 %) +Converting the step to Cartesian: 0.000 s ( 2.889 %) +Storing new data : 0.000 s (15.284 %) +Checking convergence : 0.000 s ( 1.118 %) +Final printing : 0.001 s (21.497 %) +Total time : 0.003 s + +Time for energy+gradient : 14.363 s +Time for complete geometry iter : 15.670 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 3 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + O -0.200875 -0.918795 -0.004254 + H 0.780986 -0.967516 -0.004254 + H -0.370679 0.383515 -0.004254 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 O 8.0000 0 15.999 -0.379599 -1.736271 -0.008039 + 1 H 1.0000 0 1.008 1.475849 -1.828340 -0.008039 + 2 H 1.0000 0 1.008 -0.700481 0.724738 -0.008039 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + H 1 0 0 0.983068923266 0.00000000 0.00000000 + H 1 2 0 1.313333317193 100.26942422 0.00000000 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + H 1 0 0 1.857731035742 0.00000000 0.00000000 + H 1 2 0 2.481840292048 100.26942422 0.00000000 + + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021, v3 2022-2024 +------------------------------------------------------------------------------ + + +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 3 +Number of basis functions ... 47 +Number of shells ... 25 +Maximum angular momentum ... 2 +Integral batch strategy ... SHARK/LIBINT Hybrid +RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) +Printlevel ... 1 +Contraction scheme used ... PARTIAL GENERAL contraction +Prescreening option ... SCHWARTZ + Thresh ... 2.500e-11 + Tcut ... 2.500e-12 + Tpresel ... 2.500e-12 +Coulomb Range Separation ... NOT USED +Exchange Range Separation ... NOT USED +Multipole approximations ... NOT USED +Finite Nucleus Model ... NOT USED +CABS basis ... NOT available +Auxiliary Coulomb fitting basis ... NOT available +Auxiliary J/K fitting basis ... NOT available +Auxiliary Correlation fitting basis ... NOT available +Auxiliary 'external' fitting basis ... NOT available + +Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 25 +Save PGC pre-screening integrals ... done ( 0.0 sec) Dimension = 25 +Calculate PGC overlap integrals ... done ( 0.0 sec) Dimension = 19 +Calculating pre-screening integrals (ORCA) ... done ( 0.1 sec) Dimension = 19 +Check shell pair data ... done ( 0.0 sec) +Shell pair information +Shell pair cut-off parameter TPreSel ... 2.5e-12 +Total number of shell pairs ... 325 +Shell pairs after pre-screening ... 325 +Total number of primitive shell pairs ... 505 +Primitive shell pairs kept ... 492 + la=0 lb=0: 136 shell pairs + la=1 lb=0: 112 shell pairs + la=1 lb=1: 28 shell pairs + la=2 lb=0: 32 shell pairs + la=2 lb=1: 14 shell pairs + la=2 lb=2: 3 shell pairs + +Calculating one electron integrals ... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 7.827824120057 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 3.132e-03 +Time for diagonalization ... 0.000 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.001 sec +Total time needed ... 0.005 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit +Diffuse basis detected: some atoms will have their outermost + angular grid increased by 1. + +Total number of grid points ... 13573 +Total number of batches ... 214 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4524 + +--------------------- +SHARK GRID GENERATION +--------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit +Diffuse basis detected: some atoms will have their outermost + angular grid increased by 1. +Steep s-basis detected: some atoms will have their radial + grid points doubled. + +Total number of grid points ... 20124 +Total number of batches ... 316 +Average number of points per batch ... 63 +Average number of grid points per atom ... 6708 +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 0.3 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 11.4 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +Occupation numbers will be reassigned to an Aufbau configuration + **** ENERGY FILE WAS UPDATED (ho-h_cas_aDZ_scanSA.en.tmp) **** +Finished Guess after 0.2 sec +Maximum memory used throughout the entire GUESS-calculation: 3.6 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + ORCA-CASSCF +------------------------------------------------------------------------------- + +Setting up the integral package ... Building the CAS space ... done (35 configurations for Mult=3) +Building the CAS space ... done (45 configurations for Mult=1) + +SYSTEM-SPECIFIC SETTINGS: +Number of active electrons ... 6 +Number of active orbitals ... 5 +Total number of electrons ... 10 +Total number of orbitals ... 41 + +Determined orbital ranges: + Internal 0 - 1 ( 2 orbitals) + Active 2 - 6 ( 5 orbitals) + External 7 - 40 ( 34 orbitals) +Number of rotation parameters ... 248 + +CI-STEP: +CI strategy ... General CI +Number of multiplicity blocks ... 2 +BLOCK 0 WEIGHT= 0.5000 + Multiplicity ... 3 + #(Configurations) ... 35 + #(CSFs) ... 45 + #(Roots) ... 1 + ROOT=0 WEIGHT= 0.500000 + +BLOCK 1 WEIGHT= 0.5000 + Multiplicity ... 1 + #(Configurations) ... 45 + #(CSFs) ... 50 + #(Roots) ... 2 + ROOT=0 WEIGHT= 0.250000 + ROOT=1 WEIGHT= 0.250000 + + PrintLevel ... 1 + N(GuessMat) ... 2048 + MaxDim(CI) ... 10 + MaxIter(CI) ... 64 + Energy Tolerance CI ... 2.50e-09 + Residual Tolerance CI ... 2.50e-09 + Shift(CI) ... 1.00e-04 + +INTEGRAL-TRANSFORMATION-STEP: + Algorithm ... EXACT + +ORBITAL-IMPROVEMENT-STEP: + Algorithm ... SuperCI(PT) + Default Parametrization ... CAYLEY + Act-Act rotations ... depends on algorithm used + + Note: SuperCI(PT) will ignore FreezeIE, FreezeAct and FreezeGrad. In general Default settings are encouraged. + In conjunction with ShiftUp, ShiftDn or GradScaling the performance of SuperCI(PT) is less optimal. + + MaxRot ... 2.00e-01 + Max. no of vectors (DIIS) ... 15 + DThresh (cut-off) metric ... 1.00e-06 + Switch step at gradient ... 3.00e-02 + Switch step at iteration ... 50 + Switch step to ... SuperCI(PT) + +SCF-SETTINGS: + Incremental ... on + RIJCOSX approximation ... off + RI-JK approximation ... off + AO integral handling ... DIRECT + Integral Neglect Thresh ... 2.50e-11 + Primitive cutoff TCut ... 2.50e-12 + Energy convergence tolerance ... 2.50e-08 + Orbital gradient convergence ... 2.50e-04 + Max. number of iterations ... 75 + + +FINAL ORBITALS: + Active Orbitals ... natural + Internal Orbitals ... canonical + External Orbitals ... canonical + +------------------ +CAS-SCF ITERATIONS +------------------ + + +MACRO-ITERATION 1: + --- Inactive Energy E0 = -63.49046881 Eh +CI-ITERATION 0: + -75.867186227 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -76.015150822 0.000000000000 ( 0.00) + -75.848264667 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + + <<<<<<<<<<<<<<<<<>>>>>>>>>>>>>>>>> + +BLOCK 0 MULT= 3 NROOTS= 1 +ROOT 0: E= -75.8671862270 Eh + 0.97452 [ 34]: 22110 + 0.01061 [ 29]: 21120 + 0.00949 [ 3]: 02112 + +BLOCK 1 MULT= 1 NROOTS= 2 +ROOT 0: E= -76.0151508216 Eh + 0.86101 [ 44]: 22200 + 0.10151 [ 38]: 21210 + 0.01890 [ 31]: 20220 + 0.00795 [ 7]: 02202 +ROOT 1: E= -75.8482646666 Eh 4.541 eV 36627.3 cm**-1 + 0.96243 [ 43]: 22110 + 0.02310 [ 36]: 21120 + 0.00942 [ 5]: 02112 + + <<<<<<<<<<<<<<<<<>>>>>>>>>>>>>>>>> + + E(CAS)= -75.899446986 Eh DE= 0.000000e+00 + --- Energy gap subspaces: Ext-Act = -0.581 Act-Int = 0.379 + N(occ)= 1.97546 1.94958 1.24969 0.79955 0.02573 + ||g|| = 4.036239e-02 Max(G)= -3.827626e-02 Rot=6,0 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.002570602 Max(X)(2,1) = -0.001642690 + --- SFit(Active Orbitals) + +MACRO-ITERATION 2: + --- Inactive Energy E0 = -63.49257527 Eh +CI-ITERATION 0: + -75.867216532 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -76.015137564 0.000000000000 ( 0.00) + -75.848295765 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.899466598 Eh DE= -1.961260e-05 + --- Energy gap subspaces: Ext-Act = -0.582 Act-Int = 0.380 + N(occ)= 1.97543 1.94957 1.24968 0.79956 0.02576 + ||g|| = 3.276582e-03 Max(G)= -1.360719e-03 Rot=6,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.001006396 Max(X)(2,1) = 0.000461221 + --- SFit(Active Orbitals) + +MACRO-ITERATION 3: + --- Inactive Energy E0 = -63.49190007 Eh +CI-ITERATION 0: + -75.867211340 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -76.015152078 0.000000000000 ( 0.00) + -75.848294822 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.899467395 Eh DE= -7.969591e-07 + --- Energy gap subspaces: Ext-Act = -0.582 Act-Int = 0.380 + N(occ)= 1.97543 1.94957 1.24969 0.79956 0.02575 + ||g|| = 1.508397e-03 Max(G)= -9.174712e-04 Rot=6,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.000475566 Max(X)(13,5) = -0.000164370 + --- SFit(Active Orbitals) + +MACRO-ITERATION 4: + --- Inactive Energy E0 = -63.49160036 Eh +CI-ITERATION 0: + -75.867208646 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -76.015159615 0.000000000000 ( 0.00) + -75.848293900 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.899467702 Eh DE= -3.064094e-07 + --- Energy gap subspaces: Ext-Act = -0.583 Act-Int = 0.380 + N(occ)= 1.97544 1.94957 1.24969 0.79956 0.02574 + ||g|| = 5.364238e-04 Max(G)= -3.304587e-04 Rot=6,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.000297327 Max(X)(2,1) = 0.000183213 + --- SFit(Active Orbitals) + +MACRO-ITERATION 5: + --- Inactive Energy E0 = -63.49115788 Eh +CI-ITERATION 0: + -75.867208307 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -76.015160605 0.000000000000 ( 0.00) + -75.848293850 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.899467767 Eh DE= -6.548441e-08 + --- Energy gap subspaces: Ext-Act = -0.583 Act-Int = 0.379 + N(occ)= 1.97544 1.94957 1.24969 0.79957 0.02573 + ||g|| = 2.273898e-04 Max(G)= -1.070835e-04 Rot=6,0 + ---- THE CAS-SCF GRADIENT HAS CONVERGED ---- + --- FINALIZING ORBITALS --- + ---- DOING ONE FINAL ITERATION FOR PRINTING ---- + --- Canonicalize Internal Space + --- Canonicalize External Space + +MACRO-ITERATION 6: + --- Inactive Energy E0 = -63.49115788 Eh + --- All densities will be recomputed +CI-ITERATION 0: + -75.867208307 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -76.015160605 0.000000000000 ( 0.00) + -75.848293850 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.899467767 Eh DE= 1.222134e-12 + --- Energy gap subspaces: Ext-Act = -0.583 Act-Int = 0.379 + N(occ)= 1.97545 1.94957 1.24969 0.79957 0.02572 + ||g|| = 2.273898e-04 Max(G)= 1.070844e-04 Rot=6,0 +-------------- +CASSCF RESULTS +-------------- + +Final CASSCF energy : -75.899467767 Eh -2065.3295 eV + + +--------------------------------------------- +CAS-SCF STATES FOR BLOCK 0 MULT= 3 NROOTS= 1 +--------------------------------------------- + +ROOT 0: E= -75.8672083067 Eh + 0.97451 [ 34]: 22110 + 0.01063 [ 29]: 21120 + 0.00950 [ 3]: 02112 + + +--------------------------------------------- +CAS-SCF STATES FOR BLOCK 1 MULT= 1 NROOTS= 2 +--------------------------------------------- + +ROOT 0: E= -76.0151606046 Eh + 0.86094 [ 44]: 22200 + 0.10153 [ 38]: 21210 + 0.01896 [ 31]: 20220 + 0.00797 [ 7]: 02202 +ROOT 1: E= -75.8482938500 Eh 4.541 eV 36623.0 cm**-1 + 0.96246 [ 43]: 22110 + 0.02315 [ 36]: 21120 + 0.00943 [ 5]: 02112 + + +----------------------------- +SA-CASSCF TRANSITION ENERGIES +------------------------------ + +LOWEST ROOT (ROOT 0 ,MULT 1) = -76.015160605 Eh -2068.478 eV + +STATE ROOT MULT DE/a.u. DE/eV DE/cm**-1 + 1: 0 3 0.147952 4.026 32471.8 + 2: 1 1 0.166867 4.541 36623.0 + + +-------------- +DENSITY MATRIX +-------------- + + 0 1 2 3 4 + 0 1.975445 0.000000 -0.000000 -0.000000 0.000000 + 1 0.000000 1.949573 -0.000000 -0.000000 0.000000 + 2 -0.000000 -0.000000 1.249685 -0.000000 0.000000 + 3 -0.000000 -0.000000 -0.000000 0.799573 0.000000 + 4 0.000000 0.000000 0.000000 0.000000 0.025723 +Trace of the electron density: 6.000000 +Extracting Spin-Density from 2-RDM (MULT=3) ... done +Extracting Spin-Density from 2-RDM (MULT=1) ... done + +------------------- +SPIN-DENSITY MATRIX +------------------- + + 0 1 2 3 4 + 0 0.000118 0.000519 0.000000 -0.001040 -0.020167 + 1 0.000519 0.006267 0.000000 -0.051317 -0.004982 + 2 0.000000 0.000000 0.499101 0.000000 0.000000 + 3 -0.001040 -0.051317 0.000000 0.493298 -0.004273 + 4 -0.020167 -0.004982 0.000000 -0.004273 0.001215 +Trace of the spin density: 1.000000 + +----------------- +ENERGY COMPONENTS +----------------- + +One electron energy : -119.570053356 Eh -3253.6666 eV +Two electron energy : 35.842761469 Eh 975.3311 eV +Nuclear repulsion energy : 7.827824120 Eh 213.0059 eV + ---------------- + -75.899467767 + +Kinetic energy : 75.919980248 Eh 2065.8877 eV +Potential energy : -151.819448015 Eh -4131.2172 eV +Virial ratio : -1.999729814 + ---------------- + -75.899467767 + +Core energy : -63.491157876 Eh -1727.6822 eV + + +---------------------------- +LOEWDIN REDUCED ACTIVE MOs +---------------------------- + + 0 1 2 3 4 5 + -20.67577 -1.21898 -0.83963 -0.63748 -0.36894 -0.01087 + 2.00000 2.00000 1.97545 1.94957 1.24969 0.79957 + -------- -------- -------- -------- -------- -------- + 0 O s 99.4 69.9 2.7 0.1 0.0 8.0 + 0 O pz 0.0 0.0 0.0 0.0 92.4 0.0 + 0 O px 0.0 8.6 62.0 1.0 0.0 0.0 + 0 O py 0.0 1.4 1.3 73.1 0.0 19.9 + 1 H s 0.1 3.6 27.7 0.7 0.0 5.1 + 1 H pz 0.0 0.0 0.0 0.0 5.6 0.0 + 1 H px 0.4 8.4 2.6 0.1 0.0 0.5 + 1 H py 0.0 0.1 0.2 5.3 0.0 0.8 + 2 H s 0.0 2.7 0.3 17.3 0.0 47.6 + 2 H py 0.1 5.2 0.2 1.6 0.0 13.4 + + 6 7 8 9 10 11 + 0.63975 0.05692 0.10091 0.17918 0.18014 0.22809 + 0.02572 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 O s 5.9 0.6 2.9 3.6 0.0 0.6 + 0 O pz 0.0 0.0 0.0 0.0 92.7 0.0 + 0 O px 42.1 1.2 5.2 41.5 0.0 38.8 + 0 O py 0.7 6.1 0.8 41.9 0.0 34.8 + 0 O dx2y2 6.1 0.0 0.6 0.0 0.0 4.3 + 1 H s 32.1 88.9 0.6 2.1 0.0 5.3 + 1 H px 10.0 1.5 0.0 0.7 0.0 1.2 + 1 H py 0.0 0.2 0.1 2.1 0.0 5.0 + 2 H s 0.5 0.8 88.9 4.3 0.0 5.5 + + +------------------------------------------------------------- + Forming the transition density ... done in 0.0 sec +------------------------------------------------------------- +Memory for address arrays ... done +Make address arrays ... done +Memory for buffers ... done +Setting up spin-function prototypes ... (MAXOPEN=4) 2 4 6 done +Trivial cases - DOMO's ... done ( 0.0 MB) +Number of open shells ... 2 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Number of open shells ... 4 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Coupling container construction done +Memory for address arrays ... done +Make address arrays ... done +Memory for buffers ... done +Setting up spin-function prototypes ... (MAXOPEN=4) 0 2 4 6 done +Trivial cases - DOMO's ... done ( 0.0 MB) +Number of open shells ... 0 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Number of open shells ... 2 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Number of open shells ... 4 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Coupling container construction done + +-------------- +CASSCF TIMINGS +-------------- + +Total time ... 3.7 sec +Sum of individual times ... 3.3 sec ( 89.7%) + +Calculation of AO operators + F(Core) operator ... 0.1 sec ( 1.7%) + G(Act) operator ... 0.0 sec ( 1.3%) +Calculation of MO transformed quantities + J(MO) operators ... 1.5 sec ( 41.8%) + AO->MO one electron integrals ... 0.0 sec ( 0.0%) +Configuration interaction steps + CI-setup phase ... 0.2 sec ( 4.9%) + CI-solution phase ... 1.4 sec ( 38.9%) + Generation of densities ... 0.0 sec ( 0.3%) +Orbital improvement steps + Orbital gradient ... 0.0 sec ( 0.1%) + O(1) converger ... 0.0 sec ( 0.5%) +CPCM steps + Total CPCM time ... 0.0 sec ( 0.1%) +Properties ... 0.0 sec ( 0.2%) + SOC integral calculation ... 0.0 sec ( 0.0%) + SSC RMEs (incl. integrals) ... 0.0 sec ( 0.0%) + SOC RMEs ... 0.0 sec ( 0.0%) + +Maximum memory used throughout the entire CASSCF-calculation: 36.9 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +------------------------------------------------------------------------------ + ORCA PROPERTY INTEGRAL CALCULATIONS +------------------------------------------------------------------------------ + +GBWName ... ho-h_cas_aDZ_scanSA.gbw +Number of atoms ... 3 +Number of basis functions ... 47 +Max core memory ... 2000 MB + +Dipole integrals ... YES +Quadrupole integrals ... NO +Linear momentum integrals ... NO +Angular momentum integrals ... YES +Higher moments length integrals ... NO +Higher moments velocity integrals ... NO +Kinetic energy integrals ... NO +GIAO right hand sides ... NO +GIAO dipole derivative integrals ... NO +SOC integrals ... NO +EPR diamagnetic integrals (GIAO) ... NO +EPR gauge integrals ... NO +Field gradient integrals ... NO ( 0 nuclei) +Spin-dipole/Fermi contact integrals ... NO ( 0 nuclei) +Contact density integrals ... NO ( 0 nuclei) +Nucleus-orbit integrals ... NO ( 0 nuclei) +Geometric perturbations ... NO ( 3 nuclei) + +Choice of electric origin ... Center of mass +Position of electric origin ... ( -0.2937, -1.6037, -0.0080) +Choice of magnetic origin ... GIAO +Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) + +Calculating integrals ... Electric Dipole (Length) done ( 0.0 sec) +Calculating integrals ... Angular Momentum (ElOri) done ( 0.0 sec) + +Property integrals calculated in 0.0 sec + +Maximum memory used throughout the entire PROPINT-calculation: 3.7 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + ORCA-CASSCF +------------------------------------------------------------------------------- + +Setting up the integral package ... done + + +========================================== +CASSCF UV, CD spectra and dipole moments +========================================== + +---------------------------------------------------------------------------------------------------- + ABSORPTION SPECTRUM VIA TRANSITION ELECTRIC DIPOLE MOMENTS +---------------------------------------------------------------------------------------------------- + Transition Energy Energy Wavelength fosc(D2) D2 DX DY DZ + (eV) (cm-1) (nm) (au**2) (au) (au) (au) +---------------------------------------------------------------------------------------------------- + 0-1A -> 1-1A 4.540675 36623.0 273.1 0.000757017 0.00680 -0.00000 0.00000 0.08249 + +------------------------------------------------------------------------------------------ + CD SPECTRUM VIA TRANSITION ELECTRIC DIPOLE MOMENTS +------------------------------------------------------------------------------------------ + Transition Energy Energy Wavelength R MX MY MZ + (eV) (cm-1) (nm) (1e40*cgs) (au) (au) (au) +------------------------------------------------------------------------------------------ + 0-1A -> 1-1A 4.540675 36623.0 273.1 -0.00000 -0.31721 -0.01366 0.00000 +Calculating Transition_Moments ... + +-------------- +CASSCF TIMINGS +-------------- + +Total time ... 0.6 sec +Sum of individual times ... 0.5 sec ( 72.3%) + +Calculation of AO operators +Calculation of MO transformed quantities +Configuration interaction steps + CI-setup phase ... 0.5 sec ( 72.3%) +Orbital improvement steps + +Maximum memory used throughout the entire CASSCF-calculation: 36.9 MB + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -75.899467767010 +------------------------- -------------------- + + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) +Two-electron gradient (SHARK) ... done ( 0.0 sec) + +WARNING: THERE ARE 3 CONSTRAINED CARTESIAN COORDINATES + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 O : -0.002491827 0.032927450 0.000000000 + 2 H : -0.000735416 -0.001176431 -0.000000000 + 3 H : 0.003227243 -0.031751019 0.000000000 + +Difference to translation invariance: + : 0.0000000000 0.0000000000 0.0000000000 + +Difference to rotation invariance: + : -0.0000000000 0.0000000000 -0.0000044469 + +Norm of the Cartesian gradient ... 0.0459444584 +RMS gradient ... 0.0153148195 +MAX gradient ... 0.0329274498 + +------- +TIMINGS +------- + +Total SCF gradient time .... 0.039 sec + +Densities .... 0.001 sec ( 3.3%) +One electron gradient .... 0.005 sec ( 11.8%) +Two electron gradient .... 0.020 sec ( 50.9%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 13.6 MB +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (2022 redundants) done +Validating the new internal coordinates .... (2022 redundants) done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 3 +Number of internal coordinates .... 6 +Current Energy .... -75.899467767 Eh +Current gradient norm .... 0.045944458 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.450 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.999298547 +Lowest eigenvalues of augmented Hessian: + -0.000042829 0.028427901 0.577554650 476.975447999 997.327774948 +Length of the computed step .... 0.037475112 +The final length of the internal step .... 0.037475112 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0152991506 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0078531017 RMS(Int)= 0.0153008251 +Imposing constraints: + Iter 0: RMS(Cart)= 0.0000038507 RMS(Int)= 0.0000060614 +CONVERGED +done +Storing new coordinates .... done +The predicted energy change is .... -0.000021444 +Previously predicted energy change .... -0.000018444 +Actually observed energy change .... -0.000027496 +Ratio of predicted to observed change .... 1.490822895 +New trust radius .... 0.450000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0000274965 0.0000050000 NO + RMS gradient 0.0006944025 0.0001000000 NO + MAX gradient 0.0010415205 0.0003000000 NO + RMS step 0.0152991506 0.0020000000 NO + MAX step 0.0282468705 0.0040000000 NO + ........................................................ + Max(Bonds) 0.0149 Max(Angles) 1.13 + Max(Dihed) 0.00 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(H 1,O 0) 0.9831 0.002381 -0.0012 0.9818 + 2. B(H 2,O 0) 1.3133 -0.023645 0.0000 1.3133 C + 3. B(H 2,H 1) 1.7753 -0.007801 -0.0149 1.7603 + 4. A(H 1,O 0,H 2) 100.27 0.007685 -1.13 99.14 + 5. A(O 0,H 1,H 2) 46.71 -0.009124 0.73 47.44 + 6. A(O 0,H 2,H 1) 33.02 0.001439 0.40 33.42 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 4.113 %) +Internal coordinates : 0.000 s ( 0.294 %) +B/P matrices and projection : 0.000 s ( 1.952 %) +Hessian update/contruction : 0.001 s (27.702 %) +Making the step : 0.000 s ( 2.476 %) +Converting the step to Cartesian: 0.000 s ( 2.036 %) +Storing new data : 0.001 s (16.055 %) +Checking convergence : 0.000 s ( 0.147 %) +Final printing : 0.002 s (45.184 %) +Total time : 0.005 s + +Time for energy+gradient : 12.773 s +Time for complete geometry iter : 14.077 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 4 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + O -0.203701 -0.923347 -0.004254 + H 0.777507 -0.959568 -0.004254 + H -0.364375 0.380120 -0.004254 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 O 8.0000 0 15.999 -0.384938 -1.744874 -0.008039 + 1 H 1.0000 0 1.008 1.469275 -1.813322 -0.008039 + 2 H 1.0000 0 1.008 -0.688568 0.718323 -0.008039 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + H 1 0 0 0.981875792299 0.00000000 0.00000000 + H 1 2 0 1.313333349332 99.14130474 0.00000000 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + H 1 0 0 1.855476344973 0.00000000 0.00000000 + H 1 2 0 2.481840352784 99.14130474 0.00000000 + + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021, v3 2022-2024 +------------------------------------------------------------------------------ + + +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 3 +Number of basis functions ... 47 +Number of shells ... 25 +Maximum angular momentum ... 2 +Integral batch strategy ... SHARK/LIBINT Hybrid +RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) +Printlevel ... 1 +Contraction scheme used ... PARTIAL GENERAL contraction +Prescreening option ... SCHWARTZ + Thresh ... 2.500e-11 + Tcut ... 2.500e-12 + Tpresel ... 2.500e-12 +Coulomb Range Separation ... NOT USED +Exchange Range Separation ... NOT USED +Multipole approximations ... NOT USED +Finite Nucleus Model ... NOT USED +CABS basis ... NOT available +Auxiliary Coulomb fitting basis ... NOT available +Auxiliary J/K fitting basis ... NOT available +Auxiliary Correlation fitting basis ... NOT available +Auxiliary 'external' fitting basis ... NOT available + +Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 25 +Save PGC pre-screening integrals ... done ( 0.0 sec) Dimension = 25 +Calculate PGC overlap integrals ... done ( 0.0 sec) Dimension = 19 +Calculating pre-screening integrals (ORCA) ... done ( 0.1 sec) Dimension = 19 +Check shell pair data ... done ( 0.0 sec) +Shell pair information +Shell pair cut-off parameter TPreSel ... 2.5e-12 +Total number of shell pairs ... 325 +Shell pairs after pre-screening ... 325 +Total number of primitive shell pairs ... 505 +Primitive shell pairs kept ... 492 + la=0 lb=0: 136 shell pairs + la=1 lb=0: 112 shell pairs + la=1 lb=1: 28 shell pairs + la=2 lb=0: 32 shell pairs + la=2 lb=1: 14 shell pairs + la=2 lb=2: 3 shell pairs + +Calculating one electron integrals ... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 7.835593186741 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 3.115e-03 +Time for diagonalization ... 0.000 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.001 sec +Total time needed ... 0.005 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit +Diffuse basis detected: some atoms will have their outermost + angular grid increased by 1. + +Total number of grid points ... 13571 +Total number of batches ... 214 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4524 + +--------------------- +SHARK GRID GENERATION +--------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit +Diffuse basis detected: some atoms will have their outermost + angular grid increased by 1. +Steep s-basis detected: some atoms will have their radial + grid points doubled. + +Total number of grid points ... 20123 +Total number of batches ... 317 +Average number of points per batch ... 63 +Average number of grid points per atom ... 6708 +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 0.3 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 11.4 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +Occupation numbers will be reassigned to an Aufbau configuration + **** ENERGY FILE WAS UPDATED (ho-h_cas_aDZ_scanSA.en.tmp) **** +Finished Guess after 0.3 sec +Maximum memory used throughout the entire GUESS-calculation: 3.6 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + ORCA-CASSCF +------------------------------------------------------------------------------- + +Setting up the integral package ... Building the CAS space ... done (35 configurations for Mult=3) +Building the CAS space ... done (45 configurations for Mult=1) + +SYSTEM-SPECIFIC SETTINGS: +Number of active electrons ... 6 +Number of active orbitals ... 5 +Total number of electrons ... 10 +Total number of orbitals ... 41 + +Determined orbital ranges: + Internal 0 - 1 ( 2 orbitals) + Active 2 - 6 ( 5 orbitals) + External 7 - 40 ( 34 orbitals) +Number of rotation parameters ... 248 + +CI-STEP: +CI strategy ... General CI +Number of multiplicity blocks ... 2 +BLOCK 0 WEIGHT= 0.5000 + Multiplicity ... 3 + #(Configurations) ... 35 + #(CSFs) ... 45 + #(Roots) ... 1 + ROOT=0 WEIGHT= 0.500000 + +BLOCK 1 WEIGHT= 0.5000 + Multiplicity ... 1 + #(Configurations) ... 45 + #(CSFs) ... 50 + #(Roots) ... 2 + ROOT=0 WEIGHT= 0.250000 + ROOT=1 WEIGHT= 0.250000 + + PrintLevel ... 1 + N(GuessMat) ... 2048 + MaxDim(CI) ... 10 + MaxIter(CI) ... 64 + Energy Tolerance CI ... 2.50e-09 + Residual Tolerance CI ... 2.50e-09 + Shift(CI) ... 1.00e-04 + +INTEGRAL-TRANSFORMATION-STEP: + Algorithm ... EXACT + +ORBITAL-IMPROVEMENT-STEP: + Algorithm ... SuperCI(PT) + Default Parametrization ... CAYLEY + Act-Act rotations ... depends on algorithm used + + Note: SuperCI(PT) will ignore FreezeIE, FreezeAct and FreezeGrad. In general Default settings are encouraged. + In conjunction with ShiftUp, ShiftDn or GradScaling the performance of SuperCI(PT) is less optimal. + + MaxRot ... 2.00e-01 + Max. no of vectors (DIIS) ... 15 + DThresh (cut-off) metric ... 1.00e-06 + Switch step at gradient ... 3.00e-02 + Switch step at iteration ... 50 + Switch step to ... SuperCI(PT) + +SCF-SETTINGS: + Incremental ... on + RIJCOSX approximation ... off + RI-JK approximation ... off + AO integral handling ... DIRECT + Integral Neglect Thresh ... 2.50e-11 + Primitive cutoff TCut ... 2.50e-12 + Energy convergence tolerance ... 2.50e-08 + Orbital gradient convergence ... 2.50e-04 + Max. number of iterations ... 75 + + +FINAL ORBITALS: + Active Orbitals ... natural + Internal Orbitals ... canonical + External Orbitals ... canonical + +------------------ +CAS-SCF ITERATIONS +------------------ + + +MACRO-ITERATION 1: + --- Inactive Energy E0 = -63.48319951 Eh +CI-ITERATION 0: + -75.867172040 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -76.015349504 0.000000000000 ( 0.00) + -75.848214905 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + + <<<<<<<<<<<<<<<<<>>>>>>>>>>>>>>>>> + +BLOCK 0 MULT= 3 NROOTS= 1 +ROOT 0: E= -75.8671720401 Eh + 0.97464 [ 34]: 22110 + 0.01051 [ 29]: 21120 + 0.00948 [ 3]: 02112 + +BLOCK 1 MULT= 1 NROOTS= 2 +ROOT 0: E= -76.0153495042 Eh + 0.86090 [ 44]: 22200 + 0.10177 [ 38]: 21210 + 0.01890 [ 31]: 20220 + 0.00793 [ 7]: 02202 +ROOT 1: E= -75.8482149054 Eh 4.548 eV 36681.8 cm**-1 + 0.96258 [ 43]: 22110 + 0.02298 [ 36]: 21120 + 0.00941 [ 5]: 02112 + + <<<<<<<<<<<<<<<<<>>>>>>>>>>>>>>>>> + + E(CAS)= -75.899477122 Eh DE= 0.000000e+00 + --- Energy gap subspaces: Ext-Act = -0.583 Act-Int = 0.378 + N(occ)= 1.97554 1.94960 1.24968 0.79952 0.02566 + ||g|| = 2.214354e-02 Max(G)= 1.498410e-02 Rot=6,0 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.002673127 Max(X)(13,5) = -0.001023386 + --- SFit(Active Orbitals) + +MACRO-ITERATION 2: + --- Inactive Energy E0 = -63.48429828 Eh +CI-ITERATION 0: + -75.867168944 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -76.015400206 0.000000000000 ( 0.00) + -75.848244216 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.899495578 Eh DE= -1.845518e-05 + --- Energy gap subspaces: Ext-Act = -0.584 Act-Int = 0.378 + N(occ)= 1.97553 1.94961 1.24968 0.79952 0.02566 + ||g|| = 3.153035e-03 Max(G)= -9.761696e-04 Rot=28,2 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.001108374 Max(X)(13,5) = -0.000548495 + --- SFit(Active Orbitals) + +MACRO-ITERATION 3: + --- Inactive Energy E0 = -63.48504875 Eh +CI-ITERATION 0: + -75.867159298 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -76.015425046 0.000000000000 ( 0.00) + -75.848243854 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.899496874 Eh DE= -1.296104e-06 + --- Energy gap subspaces: Ext-Act = -0.584 Act-Int = 0.378 + N(occ)= 1.97552 1.94961 1.24969 0.79953 0.02565 + ||g|| = 7.936544e-04 Max(G)= -2.561716e-04 Rot=13,5 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.000586650 Max(X)(3,1) = 0.000260779 + --- SFit(Active Orbitals) + +MACRO-ITERATION 4: + --- Inactive Energy E0 = -63.48585880 Eh +CI-ITERATION 0: + -75.867154459 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -76.015438781 0.000000000000 ( 0.00) + -75.848240628 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.899497082 Eh DE= -2.082452e-07 + --- Energy gap subspaces: Ext-Act = -0.585 Act-Int = 0.379 + N(occ)= 1.97552 1.94960 1.24969 0.79955 0.02565 + ||g|| = 1.484584e-04 Max(G)= 6.002169e-05 Rot=6,0 + ---- THE CAS-SCF GRADIENT HAS CONVERGED ---- + --- FINALIZING ORBITALS --- + ---- DOING ONE FINAL ITERATION FOR PRINTING ---- + --- Canonicalize Internal Space + --- Canonicalize External Space + +MACRO-ITERATION 5: + --- Inactive Energy E0 = -63.48585880 Eh + --- All densities will be recomputed +CI-ITERATION 0: + -75.867154459 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -76.015438781 0.000000000000 ( 0.00) + -75.848240628 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.899497082 Eh DE= 2.700062e-13 + --- Energy gap subspaces: Ext-Act = -0.585 Act-Int = 0.379 + N(occ)= 1.97552 1.94961 1.24969 0.79955 0.02564 + ||g|| = 1.484584e-04 Max(G)= -6.002450e-05 Rot=6,0 +-------------- +CASSCF RESULTS +-------------- + +Final CASSCF energy : -75.899497082 Eh -2065.3303 eV + + +--------------------------------------------- +CAS-SCF STATES FOR BLOCK 0 MULT= 3 NROOTS= 1 +--------------------------------------------- + +ROOT 0: E= -75.8671544592 Eh + 0.97456 [ 34]: 22110 + 0.01061 [ 29]: 21120 + 0.00949 [ 3]: 02112 + + +--------------------------------------------- +CAS-SCF STATES FOR BLOCK 1 MULT= 1 NROOTS= 2 +--------------------------------------------- + +ROOT 0: E= -76.0154387813 Eh + 0.86109 [ 44]: 22200 + 0.10140 [ 38]: 21210 + 0.01900 [ 31]: 20220 + 0.00796 [ 7]: 02202 +ROOT 1: E= -75.8482406282 Eh 4.550 eV 36695.8 cm**-1 + 0.96255 [ 43]: 22110 + 0.02312 [ 36]: 21120 + 0.00942 [ 5]: 02112 + + +----------------------------- +SA-CASSCF TRANSITION ENERGIES +------------------------------ + +LOWEST ROOT (ROOT 0 ,MULT 1) = -76.015438781 Eh -2068.485 eV + +STATE ROOT MULT DE/a.u. DE/eV DE/cm**-1 + 1: 0 3 0.148284 4.035 32544.6 + 2: 1 1 0.167198 4.550 36695.8 + + +-------------- +DENSITY MATRIX +-------------- + + 0 1 2 3 4 + 0 1.975517 0.000000 -0.000000 0.000000 -0.000000 + 1 0.000000 1.949608 0.000000 0.000000 0.000000 + 2 -0.000000 0.000000 1.249685 0.000000 0.000000 + 3 0.000000 0.000000 0.000000 0.799550 0.000000 + 4 -0.000000 0.000000 0.000000 0.000000 0.025640 +Trace of the electron density: 6.000000 +Extracting Spin-Density from 2-RDM (MULT=3) ... done +Extracting Spin-Density from 2-RDM (MULT=1) ... done + +------------------- +SPIN-DENSITY MATRIX +------------------- + + 0 1 2 3 4 + 0 0.000112 0.000524 0.000000 0.001057 -0.020201 + 1 0.000524 0.006266 -0.000000 0.051259 -0.004953 + 2 0.000000 -0.000000 0.499107 0.000000 0.000000 + 3 0.001057 0.051259 0.000000 0.493303 0.004340 + 4 -0.020201 -0.004953 0.000000 0.004340 0.001212 +Trace of the spin density: 1.000000 + +----------------- +ENERGY COMPONENTS +----------------- + +One electron energy : -119.582742788 Eh -3254.0119 eV +Two electron energy : 35.847652520 Eh 975.4642 eV +Nuclear repulsion energy : 7.835593187 Eh 213.2173 eV + ---------------- + -75.899497082 + +Kinetic energy : 75.922357142 Eh 2065.9524 eV +Potential energy : -151.821854224 Eh -4131.2827 eV +Virial ratio : -1.999698902 + ---------------- + -75.899497082 + +Core energy : -63.485858801 Eh -1727.5380 eV + + +---------------------------- +LOEWDIN REDUCED ACTIVE MOs +---------------------------- + + 0 1 2 3 4 5 + -20.67587 -1.21939 -0.84062 -0.63720 -0.36909 -0.01101 + 2.00000 2.00000 1.97552 1.94961 1.24969 0.79955 + -------- -------- -------- -------- -------- -------- + 0 O s 99.4 69.9 2.7 0.1 0.0 8.0 + 0 O pz 0.0 0.0 0.0 0.0 92.4 0.0 + 0 O px 0.0 8.6 61.9 1.1 0.0 0.0 + 0 O py 0.0 1.4 1.4 73.0 0.0 20.0 + 1 H s 0.1 3.6 27.7 0.7 0.0 5.1 + 1 H pz 0.0 0.0 0.0 0.0 5.6 0.0 + 1 H px 0.4 8.5 2.6 0.1 0.0 0.5 + 1 H py 0.0 0.1 0.1 5.4 0.0 0.8 + 2 H s 0.0 2.6 0.4 17.3 0.0 47.4 + 2 H py 0.1 5.2 0.2 1.6 0.0 13.4 + + 6 7 8 9 10 11 + 0.64160 0.05701 0.10076 0.17935 0.18018 0.22800 + 0.02564 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 O s 5.9 0.6 2.9 3.7 0.0 0.5 + 0 O pz 0.0 0.0 0.0 0.0 92.7 0.0 + 0 O px 42.1 1.2 5.3 41.5 0.0 38.8 + 0 O py 0.6 6.2 0.8 41.9 0.0 34.9 + 0 O dx2y2 6.1 0.0 0.6 0.0 0.0 4.3 + 1 H s 32.0 88.8 0.6 2.1 0.0 5.4 + 1 H px 10.0 1.5 0.0 0.7 0.0 1.1 + 2 H s 0.5 0.8 88.8 4.3 0.0 5.5 + + +------------------------------------------------------------- + Forming the transition density ... done in 0.0 sec +------------------------------------------------------------- +Memory for address arrays ... done +Make address arrays ... done +Memory for buffers ... done +Setting up spin-function prototypes ... (MAXOPEN=4) 2 4 6 done +Trivial cases - DOMO's ... done ( 0.0 MB) +Number of open shells ... 2 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Number of open shells ... 4 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Coupling container construction done +Memory for address arrays ... done +Make address arrays ... done +Memory for buffers ... done +Setting up spin-function prototypes ... (MAXOPEN=4) 0 2 4 6 done +Trivial cases - DOMO's ... done ( 0.0 MB) +Number of open shells ... 0 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Number of open shells ... 2 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Number of open shells ... 4 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Coupling container construction done + +-------------- +CASSCF TIMINGS +-------------- + +Total time ... 3.7 sec +Sum of individual times ... 3.3 sec ( 88.9%) + +Calculation of AO operators + F(Core) operator ... 0.0 sec ( 1.3%) + G(Act) operator ... 0.0 sec ( 1.2%) +Calculation of MO transformed quantities + J(MO) operators ... 1.2 sec ( 33.4%) + AO->MO one electron integrals ... 0.0 sec ( 0.0%) +Configuration interaction steps + CI-setup phase ... 0.2 sec ( 5.1%) + CI-solution phase ... 1.7 sec ( 46.4%) + Generation of densities ... 0.0 sec ( 0.2%) +Orbital improvement steps + Orbital gradient ... 0.0 sec ( 0.1%) + O(1) converger ... 0.0 sec ( 1.0%) +CPCM steps + Total CPCM time ... 0.0 sec ( 0.1%) +Properties ... 0.0 sec ( 0.2%) + SOC integral calculation ... 0.0 sec ( 0.0%) + SSC RMEs (incl. integrals) ... 0.0 sec ( 0.0%) + SOC RMEs ... 0.0 sec ( 0.0%) + +Maximum memory used throughout the entire CASSCF-calculation: 37.0 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +------------------------------------------------------------------------------ + ORCA PROPERTY INTEGRAL CALCULATIONS +------------------------------------------------------------------------------ + +GBWName ... ho-h_cas_aDZ_scanSA.gbw +Number of atoms ... 3 +Number of basis functions ... 47 +Max core memory ... 2000 MB + +Dipole integrals ... YES +Quadrupole integrals ... NO +Linear momentum integrals ... NO +Angular momentum integrals ... YES +Higher moments length integrals ... NO +Higher moments velocity integrals ... NO +Kinetic energy integrals ... NO +GIAO right hand sides ... NO +GIAO dipole derivative integrals ... NO +SOC integrals ... NO +EPR diamagnetic integrals (GIAO) ... NO +EPR gauge integrals ... NO +Field gradient integrals ... NO ( 0 nuclei) +Spin-dipole/Fermi contact integrals ... NO ( 0 nuclei) +Contact density integrals ... NO ( 0 nuclei) +Nucleus-orbit integrals ... NO ( 0 nuclei) +Geometric perturbations ... NO ( 3 nuclei) + +Choice of electric origin ... Center of mass +Position of electric origin ... ( -0.2982, -1.6109, -0.0080) +Choice of magnetic origin ... GIAO +Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) + +Calculating integrals ... Electric Dipole (Length) done ( 0.0 sec) +Calculating integrals ... Angular Momentum (ElOri) done ( 0.0 sec) + +Property integrals calculated in 0.0 sec + +Maximum memory used throughout the entire PROPINT-calculation: 3.7 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + ORCA-CASSCF +------------------------------------------------------------------------------- + +Setting up the integral package ... done + + +========================================== +CASSCF UV, CD spectra and dipole moments +========================================== + +---------------------------------------------------------------------------------------------------- + ABSORPTION SPECTRUM VIA TRANSITION ELECTRIC DIPOLE MOMENTS +---------------------------------------------------------------------------------------------------- + Transition Energy Energy Wavelength fosc(D2) D2 DX DY DZ + (eV) (cm-1) (nm) (au**2) (au) (au) (au) +---------------------------------------------------------------------------------------------------- + 0-1A -> 1-1A 4.549693 36695.8 272.5 0.000781408 0.00701 0.00000 0.00000 0.08373 + +------------------------------------------------------------------------------------------ + CD SPECTRUM VIA TRANSITION ELECTRIC DIPOLE MOMENTS +------------------------------------------------------------------------------------------ + Transition Energy Energy Wavelength R MX MY MZ + (eV) (cm-1) (nm) (1e40*cgs) (au) (au) (au) +------------------------------------------------------------------------------------------ + 0-1A -> 1-1A 4.549693 36695.8 272.5 0.00000 -0.31746 -0.01591 -0.00000 +Calculating Transition_Moments ... + +-------------- +CASSCF TIMINGS +-------------- + +Total time ... 0.4 sec +Sum of individual times ... 0.2 sec ( 46.1%) + +Calculation of AO operators +Calculation of MO transformed quantities +Configuration interaction steps + CI-setup phase ... 0.2 sec ( 46.1%) +Orbital improvement steps + +Maximum memory used throughout the entire CASSCF-calculation: 37.0 MB + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -75.899497081957 +------------------------- -------------------- + + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) +Two-electron gradient (SHARK) ... done ( 0.0 sec) + +WARNING: THERE ARE 3 CONSTRAINED CARTESIAN COORDINATES + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 O : -0.001836724 0.032401921 0.000000000 + 2 H : -0.001705957 -0.000459626 -0.000000000 + 3 H : 0.003542681 -0.031942295 0.000000000 + +Difference to translation invariance: + : 0.0000000000 0.0000000000 0.0000000000 + +Difference to rotation invariance: + : -0.0000000000 0.0000000000 0.0000033031 + +Norm of the Cartesian gradient ... 0.0457082091 +RMS gradient ... 0.0152360697 +MAX gradient ... 0.0324019211 + +------- +TIMINGS +------- + +Total SCF gradient time .... 0.039 sec + +Densities .... 0.002 sec ( 4.9%) +One electron gradient .... 0.004 sec ( 11.2%) +Two electron gradient .... 0.021 sec ( 53.2%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 13.8 MB +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (2022 redundants) done +Validating the new internal coordinates .... (2022 redundants) done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 3 +Number of internal coordinates .... 6 +Current Energy .... -75.899497082 Eh +Current gradient norm .... 0.045708209 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.450 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.999715932 +Lowest eigenvalues of augmented Hessian: + -0.000016413 0.019242963 0.548388445 471.668005912 710.449502997 +Length of the computed step .... 0.023840689 +The final length of the internal step .... 0.023840689 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0097329207 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0050776986 RMS(Int)= 0.0097316353 +Imposing constraints: + Iter 0: RMS(Cart)= 0.0000087020 RMS(Int)= 0.0000136749 +CONVERGED +done +Storing new coordinates .... done +The predicted energy change is .... -0.000008211 +Previously predicted energy change .... -0.000021444 +Actually observed energy change .... -0.000029315 +Ratio of predicted to observed change .... 1.367017702 +New trust radius .... 0.450000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0000293149 0.0000050000 NO + RMS gradient 0.0007435336 0.0001000000 NO + MAX gradient 0.0015449893 0.0003000000 NO + RMS step 0.0097329207 0.0020000000 NO + MAX step 0.0169869933 0.0040000000 NO + ........................................................ + Max(Bonds) 0.0090 Max(Angles) 0.77 + Max(Dihed) 0.00 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(H 1,O 0) 0.9819 0.001667 0.0010 0.9829 + 2. B(H 2,O 0) 1.3133 -0.023464 0.0000 1.3133 C + 3. B(H 2,H 1) 1.7603 -0.008341 -0.0090 1.7513 + 4. A(H 1,O 0,H 2) 99.14 0.007402 -0.77 98.37 + 5. A(O 0,H 1,H 2) 47.44 -0.008863 0.46 47.90 + 6. A(O 0,H 2,H 1) 33.42 0.001461 0.32 33.73 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 7.136 %) +Internal coordinates : 0.000 s ( 0.420 %) +B/P matrices and projection : 0.000 s ( 3.294 %) +Hessian update/contruction : 0.001 s (46.787 %) +Making the step : 0.000 s ( 4.230 %) +Converting the step to Cartesian: 0.000 s ( 2.422 %) +Storing new data : 0.000 s (15.660 %) +Checking convergence : 0.000 s ( 0.291 %) +Final printing : 0.001 s (19.567 %) +Total time : 0.003 s + +Time for energy+gradient : 12.542 s +Time for complete geometry iter : 13.856 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 5 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + O -0.206397 -0.926304 -0.004254 + H 0.776140 -0.954471 -0.004254 + H -0.360312 0.377979 -0.004254 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 O 8.0000 0 15.999 -0.390033 -1.750460 -0.008039 + 1 H 1.0000 0 1.008 1.466692 -1.803689 -0.008039 + 2 H 1.0000 0 1.008 -0.680890 0.714278 -0.008039 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + H 1 0 0 0.982940325568 0.00000000 0.00000000 + H 1 2 0 1.313333370940 98.37232290 0.00000000 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + H 1 0 0 1.857488021310 0.00000000 0.00000000 + H 1 2 0 2.481840393616 98.37232290 0.00000000 + + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021, v3 2022-2024 +------------------------------------------------------------------------------ + + +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 3 +Number of basis functions ... 47 +Number of shells ... 25 +Maximum angular momentum ... 2 +Integral batch strategy ... SHARK/LIBINT Hybrid +RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) +Printlevel ... 1 +Contraction scheme used ... PARTIAL GENERAL contraction +Prescreening option ... SCHWARTZ + Thresh ... 2.500e-11 + Tcut ... 2.500e-12 + Tpresel ... 2.500e-12 +Coulomb Range Separation ... NOT USED +Exchange Range Separation ... NOT USED +Multipole approximations ... NOT USED +Finite Nucleus Model ... NOT USED +CABS basis ... NOT available +Auxiliary Coulomb fitting basis ... NOT available +Auxiliary J/K fitting basis ... NOT available +Auxiliary Correlation fitting basis ... NOT available +Auxiliary 'external' fitting basis ... NOT available + +Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 25 +Save PGC pre-screening integrals ... done ( 0.0 sec) Dimension = 25 +Calculate PGC overlap integrals ... done ( 0.0 sec) Dimension = 19 +Calculating pre-screening integrals (ORCA) ... done ( 0.1 sec) Dimension = 19 +Check shell pair data ... done ( 0.0 sec) +Shell pair information +Shell pair cut-off parameter TPreSel ... 2.5e-12 +Total number of shell pairs ... 325 +Shell pairs after pre-screening ... 325 +Total number of primitive shell pairs ... 505 +Primitive shell pairs kept ... 492 + la=0 lb=0: 136 shell pairs + la=1 lb=0: 112 shell pairs + la=1 lb=1: 28 shell pairs + la=2 lb=0: 32 shell pairs + la=2 lb=1: 14 shell pairs + la=2 lb=2: 3 shell pairs + +Calculating one electron integrals ... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 7.832473842784 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 3.115e-03 +Time for diagonalization ... 0.000 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.001 sec +Total time needed ... 0.005 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit +Diffuse basis detected: some atoms will have their outermost + angular grid increased by 1. + +Total number of grid points ... 13572 +Total number of batches ... 214 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4524 + +--------------------- +SHARK GRID GENERATION +--------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit +Diffuse basis detected: some atoms will have their outermost + angular grid increased by 1. +Steep s-basis detected: some atoms will have their radial + grid points doubled. + +Total number of grid points ... 20123 +Total number of batches ... 317 +Average number of points per batch ... 63 +Average number of grid points per atom ... 6708 +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 0.3 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 11.4 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +Occupation numbers will be reassigned to an Aufbau configuration + **** ENERGY FILE WAS UPDATED (ho-h_cas_aDZ_scanSA.en.tmp) **** +Finished Guess after 0.3 sec +Maximum memory used throughout the entire GUESS-calculation: 3.6 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + ORCA-CASSCF +------------------------------------------------------------------------------- + +Setting up the integral package ... Building the CAS space ... done (35 configurations for Mult=3) +Building the CAS space ... done (45 configurations for Mult=1) + +SYSTEM-SPECIFIC SETTINGS: +Number of active electrons ... 6 +Number of active orbitals ... 5 +Total number of electrons ... 10 +Total number of orbitals ... 41 + +Determined orbital ranges: + Internal 0 - 1 ( 2 orbitals) + Active 2 - 6 ( 5 orbitals) + External 7 - 40 ( 34 orbitals) +Number of rotation parameters ... 248 + +CI-STEP: +CI strategy ... General CI +Number of multiplicity blocks ... 2 +BLOCK 0 WEIGHT= 0.5000 + Multiplicity ... 3 + #(Configurations) ... 35 + #(CSFs) ... 45 + #(Roots) ... 1 + ROOT=0 WEIGHT= 0.500000 + +BLOCK 1 WEIGHT= 0.5000 + Multiplicity ... 1 + #(Configurations) ... 45 + #(CSFs) ... 50 + #(Roots) ... 2 + ROOT=0 WEIGHT= 0.250000 + ROOT=1 WEIGHT= 0.250000 + + PrintLevel ... 1 + N(GuessMat) ... 2048 + MaxDim(CI) ... 10 + MaxIter(CI) ... 64 + Energy Tolerance CI ... 2.50e-09 + Residual Tolerance CI ... 2.50e-09 + Shift(CI) ... 1.00e-04 + +INTEGRAL-TRANSFORMATION-STEP: + Algorithm ... EXACT + +ORBITAL-IMPROVEMENT-STEP: + Algorithm ... SuperCI(PT) + Default Parametrization ... CAYLEY + Act-Act rotations ... depends on algorithm used + + Note: SuperCI(PT) will ignore FreezeIE, FreezeAct and FreezeGrad. In general Default settings are encouraged. + In conjunction with ShiftUp, ShiftDn or GradScaling the performance of SuperCI(PT) is less optimal. + + MaxRot ... 2.00e-01 + Max. no of vectors (DIIS) ... 15 + DThresh (cut-off) metric ... 1.00e-06 + Switch step at gradient ... 3.00e-02 + Switch step at iteration ... 50 + Switch step to ... SuperCI(PT) + +SCF-SETTINGS: + Incremental ... on + RIJCOSX approximation ... off + RI-JK approximation ... off + AO integral handling ... DIRECT + Integral Neglect Thresh ... 2.50e-11 + Primitive cutoff TCut ... 2.50e-12 + Energy convergence tolerance ... 2.50e-08 + Orbital gradient convergence ... 2.50e-04 + Max. number of iterations ... 75 + + +FINAL ORBITALS: + Active Orbitals ... natural + Internal Orbitals ... canonical + External Orbitals ... canonical + +------------------ +CAS-SCF ITERATIONS +------------------ + + +MACRO-ITERATION 1: + --- Inactive Energy E0 = -63.48552061 Eh +CI-ITERATION 0: + -75.867154555 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -76.015462913 0.000000000000 ( 0.00) + -75.848188672 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + + <<<<<<<<<<<<<<<<<>>>>>>>>>>>>>>>>> + +BLOCK 0 MULT= 3 NROOTS= 1 +ROOT 0: E= -75.8671545552 Eh + 0.97458 [ 34]: 22110 + 0.01049 [ 29]: 21120 + 0.00953 [ 3]: 02112 + +BLOCK 1 MULT= 1 NROOTS= 2 +ROOT 0: E= -76.0154629129 Eh + 0.86088 [ 44]: 22200 + 0.10165 [ 38]: 21210 + 0.01895 [ 31]: 20220 + 0.00799 [ 7]: 02202 +ROOT 1: E= -75.8481886719 Eh 4.552 eV 36712.5 cm**-1 + 0.96258 [ 43]: 22110 + 0.02297 [ 36]: 21120 + 0.00947 [ 5]: 02112 + + <<<<<<<<<<<<<<<<<>>>>>>>>>>>>>>>>> + + E(CAS)= -75.899490174 Eh DE= 0.000000e+00 + --- Energy gap subspaces: Ext-Act = -0.583 Act-Int = 0.379 + N(occ)= 1.97541 1.94961 1.24968 0.79952 0.02577 + ||g|| = 2.102733e-02 Max(G)= 1.548132e-02 Rot=6,0 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.002276950 Max(X)(6,1) = 0.001149908 + --- SFit(Active Orbitals) + +MACRO-ITERATION 2: + --- Inactive Energy E0 = -63.48537110 Eh +CI-ITERATION 0: + -75.867137271 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -76.015541977 0.000000000000 ( 0.00) + -75.848204986 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.899505376 Eh DE= -1.520243e-05 + --- Energy gap subspaces: Ext-Act = -0.583 Act-Int = 0.378 + N(occ)= 1.97543 1.94963 1.24968 0.79951 0.02575 + ||g|| = 3.232807e-03 Max(G)= 1.543701e-03 Rot=6,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.001120274 Max(X)(2,1) = -0.000782552 + --- SFit(Active Orbitals) + +MACRO-ITERATION 3: + --- Inactive Energy E0 = -63.48674402 Eh +CI-ITERATION 0: + -75.867133746 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -76.015552287 0.000000000000 ( 0.00) + -75.848205734 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.899506378 Eh DE= -1.002069e-06 + --- Energy gap subspaces: Ext-Act = -0.583 Act-Int = 0.379 + N(occ)= 1.97542 1.94962 1.24968 0.79952 0.02575 + ||g|| = 1.566497e-03 Max(G)= 9.769310e-04 Rot=6,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.000686456 Max(X)(2,1) = -0.000463278 + --- SFit(Active Orbitals) + +MACRO-ITERATION 4: + --- Inactive Energy E0 = -63.48778957 Eh +CI-ITERATION 0: + -75.867130128 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -76.015562504 0.000000000000 ( 0.00) + -75.848204179 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.899506735 Eh DE= -3.562645e-07 + --- Energy gap subspaces: Ext-Act = -0.583 Act-Int = 0.380 + N(occ)= 1.97541 1.94962 1.24968 0.79953 0.02576 + ||g|| = 7.252370e-04 Max(G)= 4.252235e-04 Rot=6,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.000514342 Max(X)(2,1) = -0.000429988 + --- SFit(Active Orbitals) + +MACRO-ITERATION 5: + --- Inactive Energy E0 = -63.48933053 Eh +CI-ITERATION 0: + -75.867126905 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -76.015571713 0.000000000000 ( 0.00) + -75.848201991 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.899506878 Eh DE= -1.438667e-07 + --- Energy gap subspaces: Ext-Act = -0.583 Act-Int = 0.381 + N(occ)= 1.97539 1.94961 1.24968 0.79954 0.02577 + ||g|| = 2.149132e-04 Max(G)= 8.699606e-05 Rot=6,1 + ---- THE CAS-SCF GRADIENT HAS CONVERGED ---- + --- FINALIZING ORBITALS --- + ---- DOING ONE FINAL ITERATION FOR PRINTING ---- + --- Canonicalize Internal Space + --- Canonicalize External Space + +MACRO-ITERATION 6: + --- Inactive Energy E0 = -63.48933053 Eh + --- All densities will be recomputed +CI-ITERATION 0: + -75.867126905 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -76.015571713 0.000000000000 ( 0.00) + -75.848201991 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.899506878 Eh DE= 5.400125e-13 + --- Energy gap subspaces: Ext-Act = -0.583 Act-Int = 0.381 + N(occ)= 1.97539 1.94961 1.24968 0.79954 0.02577 + ||g|| = 2.149132e-04 Max(G)= -8.704791e-05 Rot=6,1 +-------------- +CASSCF RESULTS +-------------- + +Final CASSCF energy : -75.899506878 Eh -2065.3306 eV + + +--------------------------------------------- +CAS-SCF STATES FOR BLOCK 0 MULT= 3 NROOTS= 1 +--------------------------------------------- + +ROOT 0: E= -75.8671269050 Eh + 0.97450 [ 34]: 22110 + 0.01058 [ 29]: 21120 + 0.00954 [ 3]: 02112 + + +--------------------------------------------- +CAS-SCF STATES FOR BLOCK 1 MULT= 1 NROOTS= 2 +--------------------------------------------- + +ROOT 0: E= -76.0155717131 Eh + 0.86109 [ 44]: 22200 + 0.10128 [ 38]: 21210 + 0.01902 [ 31]: 20220 + 0.00800 [ 7]: 02202 +ROOT 1: E= -75.8482019906 Eh 4.554 eV 36733.4 cm**-1 + 0.96251 [ 43]: 22110 + 0.02309 [ 36]: 21120 + 0.00947 [ 5]: 02112 + + +----------------------------- +SA-CASSCF TRANSITION ENERGIES +------------------------------ + +LOWEST ROOT (ROOT 0 ,MULT 1) = -76.015571713 Eh -2068.489 eV + +STATE ROOT MULT DE/a.u. DE/eV DE/cm**-1 + 1: 0 3 0.148445 4.039 32579.9 + 2: 1 1 0.167370 4.554 36733.4 + + +-------------- +DENSITY MATRIX +-------------- + + 0 1 2 3 4 + 0 1.975389 0.000000 -0.000000 -0.000000 0.000000 + 1 0.000000 1.949611 -0.000000 0.000000 -0.000000 + 2 -0.000000 -0.000000 1.249685 -0.000000 -0.000000 + 3 -0.000000 0.000000 -0.000000 0.799544 0.000000 + 4 0.000000 -0.000000 -0.000000 0.000000 0.025771 +Trace of the electron density: 6.000000 +Extracting Spin-Density from 2-RDM (MULT=3) ... done +Extracting Spin-Density from 2-RDM (MULT=1) ... done + +------------------- +SPIN-DENSITY MATRIX +------------------- + + 0 1 2 3 4 + 0 0.000110 -0.000535 -0.000000 -0.001104 -0.020310 + 1 -0.000535 0.006269 0.000000 0.051204 0.004973 + 2 -0.000000 0.000000 0.499104 -0.000000 -0.000000 + 3 -0.001104 0.051204 -0.000000 0.493296 -0.004399 + 4 -0.020310 0.004973 -0.000000 -0.004399 0.001221 +Trace of the spin density: 1.000000 + +----------------- +ENERGY COMPONENTS +----------------- + +One electron energy : -119.576548598 Eh -3253.8433 eV +Two electron energy : 35.844567876 Eh 975.3803 eV +Nuclear repulsion energy : 7.832473843 Eh 213.1324 eV + ---------------- + -75.899506878 + +Kinetic energy : 75.920942143 Eh 2065.9139 eV +Potential energy : -151.820449021 Eh -4131.2444 eV +Virial ratio : -1.999717663 + ---------------- + -75.899506878 + +Core energy : -63.489330533 Eh -1727.6325 eV + + +---------------------------- +LOEWDIN REDUCED ACTIVE MOs +---------------------------- + + 0 1 2 3 4 5 + -20.67606 -1.22031 -0.83956 -0.63686 -0.36912 -0.01112 + 2.00000 2.00000 1.97539 1.94961 1.24968 0.79954 + -------- -------- -------- -------- -------- -------- + 0 O s 99.4 70.0 2.7 0.1 0.0 7.9 + 0 O pz 0.0 0.0 0.0 0.0 92.4 0.0 + 0 O px 0.0 8.5 61.9 1.2 0.0 0.0 + 0 O py 0.0 1.4 1.4 72.9 0.0 20.0 + 1 H s 0.1 3.6 27.7 0.7 0.0 5.1 + 1 H pz 0.0 0.0 0.0 0.0 5.6 0.0 + 1 H px 0.4 8.4 2.6 0.1 0.0 0.5 + 1 H py 0.0 0.1 0.1 5.4 0.0 0.8 + 2 H s 0.0 2.6 0.4 17.3 0.0 47.3 + 2 H py 0.1 5.2 0.2 1.6 0.0 13.4 + + 6 7 8 9 10 11 + 0.63962 0.05710 0.10066 0.17948 0.18026 0.22794 + 0.02577 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 O s 5.9 0.6 2.9 3.8 0.0 0.5 + 0 O pz 0.0 0.0 0.0 0.0 92.7 0.0 + 0 O px 42.1 1.2 5.4 41.5 0.0 38.8 + 0 O py 0.6 6.2 0.8 41.9 0.0 35.0 + 0 O dx2y2 6.1 0.0 0.6 0.0 0.0 4.3 + 1 H s 32.0 88.8 0.6 2.1 0.0 5.4 + 1 H px 9.9 1.5 0.0 0.7 0.0 1.1 + 2 H s 0.5 0.8 88.7 4.3 0.0 5.6 + + +------------------------------------------------------------- + Forming the transition density ... done in 0.0 sec +------------------------------------------------------------- +Memory for address arrays ... done +Make address arrays ... done +Memory for buffers ... done +Setting up spin-function prototypes ... (MAXOPEN=4) 2 4 6 done +Trivial cases - DOMO's ... done ( 0.0 MB) +Number of open shells ... 2 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Number of open shells ... 4 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Coupling container construction done +Memory for address arrays ... done +Make address arrays ... done +Memory for buffers ... done +Setting up spin-function prototypes ... (MAXOPEN=4) 0 2 4 6 done +Trivial cases - DOMO's ... done ( 0.0 MB) +Number of open shells ... 0 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Number of open shells ... 2 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Number of open shells ... 4 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Coupling container construction done + +-------------- +CASSCF TIMINGS +-------------- + +Total time ... 3.6 sec +Sum of individual times ... 3.2 sec ( 89.4%) + +Calculation of AO operators + F(Core) operator ... 0.1 sec ( 1.8%) + G(Act) operator ... 0.0 sec ( 1.3%) +Calculation of MO transformed quantities + J(MO) operators ... 1.4 sec ( 39.1%) + AO->MO one electron integrals ... 0.0 sec ( 0.0%) +Configuration interaction steps + CI-setup phase ... 0.2 sec ( 6.1%) + CI-solution phase ... 1.4 sec ( 40.1%) + Generation of densities ... 0.0 sec ( 0.3%) +Orbital improvement steps + Orbital gradient ... 0.0 sec ( 0.1%) + O(1) converger ... 0.0 sec ( 0.4%) +CPCM steps + Total CPCM time ... 0.0 sec ( 0.1%) +Properties ... 0.0 sec ( 0.2%) + SOC integral calculation ... 0.0 sec ( 0.0%) + SSC RMEs (incl. integrals) ... 0.0 sec ( 0.0%) + SOC RMEs ... 0.0 sec ( 0.0%) + +Maximum memory used throughout the entire CASSCF-calculation: 37.2 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +------------------------------------------------------------------------------ + ORCA PROPERTY INTEGRAL CALCULATIONS +------------------------------------------------------------------------------ + +GBWName ... ho-h_cas_aDZ_scanSA.gbw +Number of atoms ... 3 +Number of basis functions ... 47 +Max core memory ... 2000 MB + +Dipole integrals ... YES +Quadrupole integrals ... NO +Linear momentum integrals ... NO +Angular momentum integrals ... YES +Higher moments length integrals ... NO +Higher moments velocity integrals ... NO +Kinetic energy integrals ... NO +GIAO right hand sides ... NO +GIAO dipole derivative integrals ... NO +SOC integrals ... NO +EPR diamagnetic integrals (GIAO) ... NO +EPR gauge integrals ... NO +Field gradient integrals ... NO ( 0 nuclei) +Spin-dipole/Fermi contact integrals ... NO ( 0 nuclei) +Contact density integrals ... NO ( 0 nuclei) +Nucleus-orbit integrals ... NO ( 0 nuclei) +Geometric perturbations ... NO ( 3 nuclei) + +Choice of electric origin ... Center of mass +Position of electric origin ... ( -0.3024, -1.6155, -0.0080) +Choice of magnetic origin ... GIAO +Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) + +Calculating integrals ... Electric Dipole (Length) done ( 0.0 sec) +Calculating integrals ... Angular Momentum (ElOri) done ( 0.0 sec) + +Property integrals calculated in 0.0 sec + +Maximum memory used throughout the entire PROPINT-calculation: 3.7 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + ORCA-CASSCF +------------------------------------------------------------------------------- + +Setting up the integral package ... done + + +========================================== +CASSCF UV, CD spectra and dipole moments +========================================== + +---------------------------------------------------------------------------------------------------- + ABSORPTION SPECTRUM VIA TRANSITION ELECTRIC DIPOLE MOMENTS +---------------------------------------------------------------------------------------------------- + Transition Energy Energy Wavelength fosc(D2) D2 DX DY DZ + (eV) (cm-1) (nm) (au**2) (au) (au) (au) +---------------------------------------------------------------------------------------------------- + 0-1A -> 1-1A 4.554362 36733.4 272.2 0.000799666 0.00717 0.00000 -0.00000 -0.08466 + +------------------------------------------------------------------------------------------ + CD SPECTRUM VIA TRANSITION ELECTRIC DIPOLE MOMENTS +------------------------------------------------------------------------------------------ + Transition Energy Energy Wavelength R MX MY MZ + (eV) (cm-1) (nm) (1e40*cgs) (au) (au) (au) +------------------------------------------------------------------------------------------ + 0-1A -> 1-1A 4.554362 36733.4 272.2 -0.00000 0.31768 0.01691 0.00000 +Calculating Transition_Moments ... + +-------------- +CASSCF TIMINGS +-------------- + +Total time ... 0.4 sec +Sum of individual times ... 0.2 sec ( 48.6%) + +Calculation of AO operators +Calculation of MO transformed quantities +Configuration interaction steps + CI-setup phase ... 0.2 sec ( 48.6%) +Orbital improvement steps + +Maximum memory used throughout the entire CASSCF-calculation: 37.2 MB + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -75.899506878420 +------------------------- -------------------- + + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) +Two-electron gradient (SHARK) ... done ( 0.0 sec) + +WARNING: THERE ARE 3 CONSTRAINED CARTESIAN COORDINATES + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 O : -0.002996263 0.032076331 0.000000000 + 2 H : -0.000748038 -0.000020634 -0.000000000 + 3 H : 0.003744300 -0.032055697 0.000000000 + +Difference to translation invariance: + : 0.0000000000 0.0000000000 0.0000000000 + +Difference to rotation invariance: + : -0.0000000000 0.0000000000 0.0000167921 + +Norm of the Cartesian gradient ... 0.0456071930 +RMS gradient ... 0.0152023977 +MAX gradient ... 0.0320763307 + +------- +TIMINGS +------- + +Total SCF gradient time .... 0.039 sec + +Densities .... 0.002 sec ( 3.9%) +One electron gradient .... 0.004 sec ( 11.0%) +Two electron gradient .... 0.021 sec ( 53.8%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 14.0 MB +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (2022 redundants) done +Validating the new internal coordinates .... (2022 redundants) done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 3 +Number of internal coordinates .... 6 +Current Energy .... -75.899506878 Eh +Current gradient norm .... 0.045607193 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.450 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.999996527 +Lowest eigenvalues of augmented Hessian: + -0.000001153 0.019952187 0.443498090 379.835772620 535.462730180 +Length of the computed step .... 0.002635359 +The final length of the internal step .... 0.002635359 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0010758806 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0005832204 RMS(Int)= 0.0010757907 +Imposing constraints: + Iter 0: RMS(Cart)= 0.0000007407 RMS(Int)= 0.0000011600 +CONVERGED +done +Storing new coordinates .... done +The predicted energy change is .... -0.000000576 +Previously predicted energy change .... -0.000008211 +Actually observed energy change .... -0.000009796 +Ratio of predicted to observed change .... 1.193099773 +New trust radius .... 0.675000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0000097965 0.0000050000 NO + RMS gradient 0.0002806861 0.0001000000 NO + MAX gradient 0.0006086689 0.0003000000 NO + RMS step 0.0010758806 0.0020000000 YES + MAX step 0.0015462995 0.0040000000 YES + ........................................................ + Max(Bonds) 0.0007 Max(Angles) 0.09 + Max(Dihed) 0.00 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(H 1,O 0) 0.9829 0.002479 0.0007 0.9837 + 2. B(H 2,O 0) 1.3133 -0.023497 0.0000 1.3133 C + 3. B(H 2,H 1) 1.7513 -0.008392 -0.0006 1.7506 + 4. A(H 1,O 0,H 2) 98.37 0.006884 -0.09 98.28 + 5. A(O 0,H 1,H 2) 47.90 -0.008792 0.04 47.94 + 6. A(O 0,H 2,H 1) 33.73 0.001908 0.05 33.78 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 4.829 %) +Internal coordinates : 0.000 s ( 0.274 %) +B/P matrices and projection : 0.000 s ( 1.896 %) +Hessian update/contruction : 0.003 s (66.901 %) +Making the step : 0.000 s ( 1.173 %) +Converting the step to Cartesian: 0.000 s ( 0.782 %) +Storing new data : 0.001 s (10.283 %) +Checking convergence : 0.000 s ( 0.156 %) +Final printing : 0.001 s (13.646 %) +Total time : 0.005 s + +Time for energy+gradient : 12.471 s +Time for complete geometry iter : 13.776 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 6 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + O -0.206963 -0.926601 -0.004254 + H 0.776318 -0.953990 -0.004254 + H -0.359923 0.377795 -0.004254 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 O 8.0000 0 15.999 -0.391103 -1.751021 -0.008039 + 1 H 1.0000 0 1.008 1.467029 -1.802780 -0.008039 + 2 H 1.0000 0 1.008 -0.680157 0.713929 -0.008039 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + H 1 0 0 0.983662561768 0.00000000 0.00000000 + H 1 2 0 1.313333376804 98.28382441 0.00000000 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + H 1 0 0 1.858852849933 0.00000000 0.00000000 + H 1 2 0 2.481840404698 98.28382441 0.00000000 + + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021, v3 2022-2024 +------------------------------------------------------------------------------ + + +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 3 +Number of basis functions ... 47 +Number of shells ... 25 +Maximum angular momentum ... 2 +Integral batch strategy ... SHARK/LIBINT Hybrid +RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) +Printlevel ... 1 +Contraction scheme used ... PARTIAL GENERAL contraction +Prescreening option ... SCHWARTZ + Thresh ... 2.500e-11 + Tcut ... 2.500e-12 + Tpresel ... 2.500e-12 +Coulomb Range Separation ... NOT USED +Exchange Range Separation ... NOT USED +Multipole approximations ... NOT USED +Finite Nucleus Model ... NOT USED +CABS basis ... NOT available +Auxiliary Coulomb fitting basis ... NOT available +Auxiliary J/K fitting basis ... NOT available +Auxiliary Correlation fitting basis ... NOT available +Auxiliary 'external' fitting basis ... NOT available + +Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 25 +Save PGC pre-screening integrals ... done ( 0.0 sec) Dimension = 25 +Calculate PGC overlap integrals ... done ( 0.0 sec) Dimension = 19 +Calculating pre-screening integrals (ORCA) ... done ( 0.1 sec) Dimension = 19 +Check shell pair data ... done ( 0.0 sec) +Shell pair information +Shell pair cut-off parameter TPreSel ... 2.5e-12 +Total number of shell pairs ... 325 +Shell pairs after pre-screening ... 325 +Total number of primitive shell pairs ... 505 +Primitive shell pairs kept ... 492 + la=0 lb=0: 136 shell pairs + la=1 lb=0: 112 shell pairs + la=1 lb=1: 28 shell pairs + la=2 lb=0: 32 shell pairs + la=2 lb=1: 14 shell pairs + la=2 lb=2: 3 shell pairs + +Calculating one electron integrals ... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 7.829422579133 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 3.119e-03 +Time for diagonalization ... 0.000 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.001 sec +Total time needed ... 0.005 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit +Diffuse basis detected: some atoms will have their outermost + angular grid increased by 1. + +Total number of grid points ... 13573 +Total number of batches ... 214 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4524 + +--------------------- +SHARK GRID GENERATION +--------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit +Diffuse basis detected: some atoms will have their outermost + angular grid increased by 1. +Steep s-basis detected: some atoms will have their radial + grid points doubled. + +Total number of grid points ... 20126 +Total number of batches ... 316 +Average number of points per batch ... 63 +Average number of grid points per atom ... 6709 +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 0.3 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 11.4 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +Occupation numbers will be reassigned to an Aufbau configuration + **** ENERGY FILE WAS UPDATED (ho-h_cas_aDZ_scanSA.en.tmp) **** +Finished Guess after 0.3 sec +Maximum memory used throughout the entire GUESS-calculation: 3.6 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + ORCA-CASSCF +------------------------------------------------------------------------------- + +Setting up the integral package ... Building the CAS space ... done (35 configurations for Mult=3) +Building the CAS space ... done (45 configurations for Mult=1) + +SYSTEM-SPECIFIC SETTINGS: +Number of active electrons ... 6 +Number of active orbitals ... 5 +Total number of electrons ... 10 +Total number of orbitals ... 41 + +Determined orbital ranges: + Internal 0 - 1 ( 2 orbitals) + Active 2 - 6 ( 5 orbitals) + External 7 - 40 ( 34 orbitals) +Number of rotation parameters ... 248 + +CI-STEP: +CI strategy ... General CI +Number of multiplicity blocks ... 2 +BLOCK 0 WEIGHT= 0.5000 + Multiplicity ... 3 + #(Configurations) ... 35 + #(CSFs) ... 45 + #(Roots) ... 1 + ROOT=0 WEIGHT= 0.500000 + +BLOCK 1 WEIGHT= 0.5000 + Multiplicity ... 1 + #(Configurations) ... 45 + #(CSFs) ... 50 + #(Roots) ... 2 + ROOT=0 WEIGHT= 0.250000 + ROOT=1 WEIGHT= 0.250000 + + PrintLevel ... 1 + N(GuessMat) ... 2048 + MaxDim(CI) ... 10 + MaxIter(CI) ... 64 + Energy Tolerance CI ... 2.50e-09 + Residual Tolerance CI ... 2.50e-09 + Shift(CI) ... 1.00e-04 + +INTEGRAL-TRANSFORMATION-STEP: + Algorithm ... EXACT + +ORBITAL-IMPROVEMENT-STEP: + Algorithm ... SuperCI(PT) + Default Parametrization ... CAYLEY + Act-Act rotations ... depends on algorithm used + + Note: SuperCI(PT) will ignore FreezeIE, FreezeAct and FreezeGrad. In general Default settings are encouraged. + In conjunction with ShiftUp, ShiftDn or GradScaling the performance of SuperCI(PT) is less optimal. + + MaxRot ... 2.00e-01 + Max. no of vectors (DIIS) ... 15 + DThresh (cut-off) metric ... 1.00e-06 + Switch step at gradient ... 3.00e-02 + Switch step at iteration ... 50 + Switch step to ... SuperCI(PT) + +SCF-SETTINGS: + Incremental ... on + RIJCOSX approximation ... off + RI-JK approximation ... off + AO integral handling ... DIRECT + Integral Neglect Thresh ... 2.50e-11 + Primitive cutoff TCut ... 2.50e-12 + Energy convergence tolerance ... 2.50e-08 + Orbital gradient convergence ... 2.50e-04 + Max. number of iterations ... 75 + + +FINAL ORBITALS: + Active Orbitals ... natural + Internal Orbitals ... canonical + External Orbitals ... canonical + +------------------ +CAS-SCF ITERATIONS +------------------ + + +MACRO-ITERATION 1: + --- Inactive Energy E0 = -63.49091761 Eh +CI-ITERATION 0: + -75.867136726 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -76.015550954 0.000000000000 ( 0.00) + -75.848198317 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + + <<<<<<<<<<<<<<<<<>>>>>>>>>>>>>>>>> + +BLOCK 0 MULT= 3 NROOTS= 1 +ROOT 0: E= -75.8671367256 Eh + 0.97447 [ 34]: 22110 + 0.01056 [ 29]: 21120 + 0.00956 [ 3]: 02112 + +BLOCK 1 MULT= 1 NROOTS= 2 +ROOT 0: E= -76.0155509536 Eh + 0.86101 [ 44]: 22200 + 0.10134 [ 38]: 21210 + 0.01901 [ 31]: 20220 + 0.00802 [ 7]: 02202 +ROOT 1: E= -75.8481983167 Eh 4.554 eV 36729.7 cm**-1 + 0.96250 [ 43]: 22110 + 0.02306 [ 36]: 21120 + 0.00950 [ 5]: 02112 + + <<<<<<<<<<<<<<<<<>>>>>>>>>>>>>>>>> + + E(CAS)= -75.899505680 Eh DE= 0.000000e+00 + --- Energy gap subspaces: Ext-Act = -0.582 Act-Int = 0.381 + N(occ)= 1.97532 1.94961 1.24968 0.79954 0.02584 + ||g|| = 1.081049e-02 Max(G)= -1.002003e-02 Rot=6,0 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.000641137 Max(X)(6,1) = -0.000443583 + --- SFit(Active Orbitals) + +MACRO-ITERATION 2: + --- Inactive Energy E0 = -63.49078419 Eh +CI-ITERATION 0: + -75.867129214 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -76.015572555 0.000000000000 ( 0.00) + -75.848198795 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.899507444 Eh DE= -1.764026e-06 + --- Energy gap subspaces: Ext-Act = -0.581 Act-Int = 0.381 + N(occ)= 1.97533 1.94961 1.24968 0.79954 0.02584 + ||g|| = 1.140725e-03 Max(G)= -6.516420e-04 Rot=6,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.000403686 Max(X)(2,1) = 0.000365558 + --- SFit(Active Orbitals) + +MACRO-ITERATION 3: + --- Inactive Energy E0 = -63.49123143 Eh +CI-ITERATION 0: + -75.867129147 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -76.015572749 0.000000000000 ( 0.00) + -75.848199085 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.899507532 Eh DE= -8.763024e-08 + --- Energy gap subspaces: Ext-Act = -0.581 Act-Int = 0.381 + N(occ)= 1.97533 1.94961 1.24968 0.79954 0.02584 + ||g|| = 6.962068e-04 Max(G)= -4.725583e-04 Rot=6,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.000285748 Max(X)(2,1) = 0.000248374 + --- SFit(Active Orbitals) + +MACRO-ITERATION 4: + --- Inactive Energy E0 = -63.49161615 Eh +CI-ITERATION 0: + -75.867128695 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -76.015573975 0.000000000000 ( 0.00) + -75.848198960 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.899507581 Eh DE= -4.937058e-08 + --- Energy gap subspaces: Ext-Act = -0.581 Act-Int = 0.381 + N(occ)= 1.97532 1.94961 1.24968 0.79954 0.02584 + ||g|| = 4.138801e-04 Max(G)= -2.753150e-04 Rot=6,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.000242170 Max(X)(2,1) = 0.000214125 + --- SFit(Active Orbitals) + +MACRO-ITERATION 5: + --- Inactive Energy E0 = -63.49275851 Eh +CI-ITERATION 0: + -75.867127470 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -76.015577448 0.000000000000 ( 0.00) + -75.848198109 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.899507624 Eh DE= -4.272283e-08 + --- Energy gap subspaces: Ext-Act = -0.581 Act-Int = 0.382 + N(occ)= 1.97531 1.94961 1.24968 0.79954 0.02586 + ||g|| = 1.019549e-04 Max(G)= -5.100802e-05 Rot=6,0 + ---- THE CAS-SCF GRADIENT HAS CONVERGED ---- + --- FINALIZING ORBITALS --- + ---- DOING ONE FINAL ITERATION FOR PRINTING ---- + --- Canonicalize Internal Space + --- Canonicalize External Space + +MACRO-ITERATION 6: + --- Inactive Energy E0 = -63.49275851 Eh + --- All densities will be recomputed +CI-ITERATION 0: + -75.867127470 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -76.015577448 0.000000000000 ( 0.00) + -75.848198109 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.899507624 Eh DE= -3.808509e-12 + --- Energy gap subspaces: Ext-Act = -0.581 Act-Int = 0.382 + N(occ)= 1.97531 1.94961 1.24968 0.79954 0.02586 + ||g|| = 1.019549e-04 Max(G)= 5.100820e-05 Rot=6,0 +-------------- +CASSCF RESULTS +-------------- + +Final CASSCF energy : -75.899507624 Eh -2065.3306 eV + + +--------------------------------------------- +CAS-SCF STATES FOR BLOCK 0 MULT= 3 NROOTS= 1 +--------------------------------------------- + +ROOT 0: E= -75.8671274698 Eh + 0.97445 [ 34]: 22110 + 0.01058 [ 29]: 21120 + 0.00957 [ 3]: 02112 + + +--------------------------------------------- +CAS-SCF STATES FOR BLOCK 1 MULT= 1 NROOTS= 2 +--------------------------------------------- + +ROOT 0: E= -76.0155774479 Eh + 0.86107 [ 44]: 22200 + 0.10124 [ 38]: 21210 + 0.01902 [ 31]: 20220 + 0.00802 [ 7]: 02202 +ROOT 1: E= -75.8481981090 Eh 4.555 eV 36735.5 cm**-1 + 0.96247 [ 43]: 22110 + 0.02308 [ 36]: 21120 + 0.00950 [ 5]: 02112 + + +----------------------------- +SA-CASSCF TRANSITION ENERGIES +------------------------------ + +LOWEST ROOT (ROOT 0 ,MULT 1) = -76.015577448 Eh -2068.489 eV + +STATE ROOT MULT DE/a.u. DE/eV DE/cm**-1 + 1: 0 3 0.148450 4.040 32581.0 + 2: 1 1 0.167379 4.555 36735.5 + + +-------------- +DENSITY MATRIX +-------------- + + 0 1 2 3 4 + 0 1.975308 0.000000 -0.000000 -0.000000 0.000000 + 1 0.000000 1.949610 0.000000 0.000000 0.000000 + 2 -0.000000 0.000000 1.249685 0.000000 -0.000000 + 3 -0.000000 0.000000 0.000000 0.799541 -0.000000 + 4 0.000000 0.000000 -0.000000 -0.000000 0.025856 +Trace of the electron density: 6.000000 +Extracting Spin-Density from 2-RDM (MULT=3) ... done +Extracting Spin-Density from 2-RDM (MULT=1) ... done + +------------------- +SPIN-DENSITY MATRIX +------------------- + + 0 1 2 3 4 + 0 0.000111 -0.000539 -0.000000 -0.001127 0.020349 + 1 -0.000539 0.006269 -0.000000 0.051188 -0.004987 + 2 -0.000000 -0.000000 0.499101 0.000000 0.000000 + 3 -0.001127 0.051188 0.000000 0.493293 0.004410 + 4 0.020349 -0.004987 0.000000 0.004410 0.001225 +Trace of the spin density: 1.000000 + +----------------- +ENERGY COMPONENTS +----------------- + +One electron energy : -119.571081780 Eh -3253.6945 eV +Two electron energy : 35.842151577 Eh 975.3145 eV +Nuclear repulsion energy : 7.829422579 Eh 213.0494 eV + ---------------- + -75.899507624 + +Kinetic energy : 75.919931384 Eh 2065.8864 eV +Potential energy : -151.819439008 Eh -4131.2170 eV +Virial ratio : -1.999730983 + ---------------- + -75.899507624 + +Core energy : -63.492758514 Eh -1727.7258 eV + + +---------------------------- +LOEWDIN REDUCED ACTIVE MOs +---------------------------- + + 0 1 2 3 4 5 + -20.67611 -1.22090 -0.83858 -0.63679 -0.36911 -0.01114 + 2.00000 2.00000 1.97531 1.94961 1.24968 0.79954 + -------- -------- -------- -------- -------- -------- + 0 O s 99.4 70.1 2.6 0.1 0.0 7.9 + 0 O pz 0.0 0.0 0.0 0.0 92.4 0.0 + 0 O px 0.0 8.5 62.0 1.2 0.0 0.0 + 0 O py 0.0 1.4 1.4 72.9 0.0 20.1 + 1 H s 0.1 3.6 27.7 0.7 0.0 5.1 + 1 H pz 0.0 0.0 0.0 0.0 5.6 0.0 + 1 H px 0.4 8.4 2.6 0.1 0.0 0.5 + 1 H py 0.0 0.1 0.1 5.4 0.0 0.8 + 2 H s 0.0 2.6 0.4 17.3 0.0 47.3 + 2 H py 0.1 5.2 0.2 1.6 0.0 13.4 + + 6 7 8 9 10 11 + 0.63813 0.05713 0.10065 0.17950 0.18027 0.22793 + 0.02586 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 O s 5.8 0.6 2.9 3.8 0.0 0.5 + 0 O pz 0.0 0.0 0.0 0.0 92.7 0.0 + 0 O px 42.1 1.2 5.4 41.4 0.0 38.8 + 0 O py 0.6 6.2 0.8 41.9 0.0 35.0 + 0 O dx2y2 6.1 0.0 0.6 0.0 0.0 4.3 + 1 H s 32.0 88.8 0.6 2.1 0.0 5.4 + 1 H px 9.9 1.5 0.0 0.7 0.0 1.1 + 2 H s 0.5 0.8 88.7 4.3 0.0 5.6 + + +------------------------------------------------------------- + Forming the transition density ... done in 0.0 sec +------------------------------------------------------------- +Memory for address arrays ... done +Make address arrays ... done +Memory for buffers ... done +Setting up spin-function prototypes ... (MAXOPEN=4) 2 4 6 done +Trivial cases - DOMO's ... done ( 0.0 MB) +Number of open shells ... 2 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Number of open shells ... 4 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Coupling container construction done +Memory for address arrays ... done +Make address arrays ... done +Memory for buffers ... done +Setting up spin-function prototypes ... (MAXOPEN=4) 0 2 4 6 done +Trivial cases - DOMO's ... done ( 0.0 MB) +Number of open shells ... 0 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Number of open shells ... 2 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Number of open shells ... 4 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Coupling container construction done + +-------------- +CASSCF TIMINGS +-------------- + +Total time ... 4.6 sec +Sum of individual times ... 4.2 sec ( 90.8%) + +Calculation of AO operators + F(Core) operator ... 0.1 sec ( 1.1%) + G(Act) operator ... 0.1 sec ( 1.7%) +Calculation of MO transformed quantities + J(MO) operators ... 2.2 sec ( 47.4%) + AO->MO one electron integrals ... 0.0 sec ( 0.0%) +Configuration interaction steps + CI-setup phase ... 0.2 sec ( 4.1%) + CI-solution phase ... 1.6 sec ( 34.9%) + Generation of densities ... 0.0 sec ( 0.2%) +Orbital improvement steps + Orbital gradient ... 0.0 sec ( 0.1%) + O(1) converger ... 0.1 sec ( 1.1%) +CPCM steps + Total CPCM time ... 0.0 sec ( 0.1%) +Properties ... 0.0 sec ( 0.1%) + SOC integral calculation ... 0.0 sec ( 0.0%) + SSC RMEs (incl. integrals) ... 0.0 sec ( 0.0%) + SOC RMEs ... 0.0 sec ( 0.0%) + +Maximum memory used throughout the entire CASSCF-calculation: 37.4 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +------------------------------------------------------------------------------ + ORCA PROPERTY INTEGRAL CALCULATIONS +------------------------------------------------------------------------------ + +GBWName ... ho-h_cas_aDZ_scanSA.gbw +Number of atoms ... 3 +Number of basis functions ... 47 +Max core memory ... 2000 MB + +Dipole integrals ... YES +Quadrupole integrals ... NO +Linear momentum integrals ... NO +Angular momentum integrals ... YES +Higher moments length integrals ... NO +Higher moments velocity integrals ... NO +Kinetic energy integrals ... NO +GIAO right hand sides ... NO +GIAO dipole derivative integrals ... NO +SOC integrals ... NO +EPR diamagnetic integrals (GIAO) ... NO +EPR gauge integrals ... NO +Field gradient integrals ... NO ( 0 nuclei) +Spin-dipole/Fermi contact integrals ... NO ( 0 nuclei) +Contact density integrals ... NO ( 0 nuclei) +Nucleus-orbit integrals ... NO ( 0 nuclei) +Geometric perturbations ... NO ( 3 nuclei) + +Choice of electric origin ... Center of mass +Position of electric origin ... ( -0.3033, -1.6160, -0.0080) +Choice of magnetic origin ... GIAO +Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) + +Calculating integrals ... Electric Dipole (Length) done ( 0.0 sec) +Calculating integrals ... Angular Momentum (ElOri) done ( 0.0 sec) + +Property integrals calculated in 0.0 sec + +Maximum memory used throughout the entire PROPINT-calculation: 3.7 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + ORCA-CASSCF +------------------------------------------------------------------------------- + +Setting up the integral package ... done + + +========================================== +CASSCF UV, CD spectra and dipole moments +========================================== + +---------------------------------------------------------------------------------------------------- + ABSORPTION SPECTRUM VIA TRANSITION ELECTRIC DIPOLE MOMENTS +---------------------------------------------------------------------------------------------------- + Transition Energy Energy Wavelength fosc(D2) D2 DX DY DZ + (eV) (cm-1) (nm) (au**2) (au) (au) (au) +---------------------------------------------------------------------------------------------------- + 0-1A -> 1-1A 4.554623 36735.5 272.2 0.000802309 0.00719 0.00000 -0.00000 -0.08479 + +------------------------------------------------------------------------------------------ + CD SPECTRUM VIA TRANSITION ELECTRIC DIPOLE MOMENTS +------------------------------------------------------------------------------------------ + Transition Energy Energy Wavelength R MX MY MZ + (eV) (cm-1) (nm) (1e40*cgs) (au) (au) (au) +------------------------------------------------------------------------------------------ + 0-1A -> 1-1A 4.554623 36735.5 272.2 0.00000 0.31771 0.01684 0.00000 +Calculating Transition_Moments ... + +-------------- +CASSCF TIMINGS +-------------- + +Total time ... 0.4 sec +Sum of individual times ... 0.2 sec ( 44.8%) + +Calculation of AO operators +Calculation of MO transformed quantities +Configuration interaction steps + CI-setup phase ... 0.2 sec ( 44.8%) +Orbital improvement steps + +Maximum memory used throughout the entire CASSCF-calculation: 37.4 MB + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -75.899507624133 +------------------------- -------------------- + + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) +Two-electron gradient (SHARK) ... done ( 0.0 sec) + +WARNING: THERE ARE 3 CONSTRAINED CARTESIAN COORDINATES + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 O : -0.003591263 0.032057198 0.000000000 + 2 H : -0.000167454 0.000003491 0.000000000 + 3 H : 0.003758716 -0.032060689 -0.000000000 + +Difference to translation invariance: + : 0.0000000000 0.0000000000 0.0000000000 + +Difference to rotation invariance: + : -0.0000000000 0.0000000000 0.0000000184 + +Norm of the Cartesian gradient ... 0.0456355661 +RMS gradient ... 0.0152118554 +MAX gradient ... 0.0320606888 + +------- +TIMINGS +------- + +Total SCF gradient time .... 0.028 sec + +Densities .... 0.002 sec ( 5.5%) +One electron gradient .... 0.005 sec ( 16.5%) +Two electron gradient .... 0.020 sec ( 70.8%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 14.1 MB +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (2022 redundants) done +Validating the new internal coordinates .... (2022 redundants) done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 3 +Number of internal coordinates .... 6 +Current Energy .... -75.899507624 Eh +Current gradient norm .... 0.045635566 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.675 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.999999907 +Lowest eigenvalues of augmented Hessian: + -0.000000064 0.020294054 0.348268888 369.080494237 515.773613193 +Length of the computed step .... 0.000430903 +The final length of the internal step .... 0.000430903 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0001759153 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0000919604 RMS(Int)= 0.0001759140 +Imposing constraints: + Iter 0: RMS(Cart)= 0.0000000353 RMS(Int)= 0.0000000552 +CONVERGED +done +Storing new coordinates .... done +The predicted energy change is .... -0.000000032 +Previously predicted energy change .... -0.000000576 +Actually observed energy change .... -0.000000746 +Ratio of predicted to observed change .... 1.294065205 +New trust radius .... 0.675000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0000007457 0.0000050000 YES + RMS gradient 0.0000609030 0.0001000000 YES + MAX gradient 0.0001323737 0.0003000000 YES + RMS step 0.0001759153 0.0020000000 YES + MAX step 0.0003806627 0.0040000000 YES + ........................................................ + Max(Bonds) 0.0002 Max(Angles) 0.01 + Max(Dihed) 0.00 Max(Improp) 0.00 + --------------------------------------------------------------------- + + ***********************HURRAY******************** + *** THE OPTIMIZATION HAS CONVERGED *** + ************************************************* + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + + --- Optimized Parameters --- + (Angstroem and degrees) + + Definition OldVal dE/dq Step FinalVal + ---------------------------------------------------------------------------- + 1. B(H 1,O 0) 0.9837 0.002946 0.0002 0.9839 + 2. B(H 2,O 0) 1.3133 -0.023549 0.0000 1.3133 C + 3. B(H 2,H 1) 1.7506 -0.008300 0.0000 1.7507 + 4. A(H 1,O 0,H 2) 98.28 0.006739 -0.01 98.28 + 5. A(O 0,H 1,H 2) 47.93 -0.008821 -0.00 47.93 + 6. A(O 0,H 2,H 1) 33.78 0.002082 0.01 33.79 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 8.372 %) +Internal coordinates : 0.000 s ( 0.437 %) +B/P matrices and projection : 0.000 s ( 3.124 %) +Hessian update/contruction : 0.002 s (49.297 %) +Making the step : 0.000 s ( 1.187 %) +Converting the step to Cartesian: 0.000 s ( 0.968 %) +Storing new data : 0.001 s (15.870 %) +Checking convergence : 0.000 s ( 0.281 %) +Final printing : 0.001 s (20.369 %) +Total time : 0.003 s + ******************************************************* + *** FINAL ENERGY EVALUATION AT THE STATIONARY POINT *** + *** (AFTER 6 CYCLES) *** + ******************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + O -0.207072 -0.926616 -0.004254 + H 0.776412 -0.953973 -0.004254 + H -0.359908 0.377793 -0.004254 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 O 8.0000 0 15.999 -0.391309 -1.751051 -0.008039 + 1 H 1.0000 0 1.008 1.467206 -1.802747 -0.008039 + 2 H 1.0000 0 1.008 -0.680128 0.713926 -0.008039 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + H 1 0 0 0.983863674036 0.00000000 0.00000000 + H 1 2 0 1.313333302768 98.27614349 0.00000000 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + H 1 0 0 1.859232897042 0.00000000 0.00000000 + H 1 2 0 2.481840264789 98.27614349 0.00000000 + +--------------------- +BASIS SET INFORMATION +--------------------- +There are 2 groups of distinct atoms + + Group 1 Type O : 18s5p2d contracted to 4s3p2d pattern {8811/311/11} + Group 2 Type H : 5s2p contracted to 3s2p pattern {311/11} + +Atom 0O basis set group => 1 +Atom 1H basis set group => 2 +Atom 2H basis set group => 2 + +------------------------- +BASIS SET IN INPUT FORMAT +------------------------- + + # Basis set for element : H + NewGTO H + S 3 + 1 13.0100000000 0.0334987264 + 2 1.9620000000 0.2348008012 + 3 0.4446000000 0.8136829579 + S 1 + 1 0.1220000000 1.0000000000 + S 1 + 1 0.0297400000 1.0000000000 + P 1 + 1 0.7270000000 1.0000000000 + P 1 + 1 0.1410000000 1.0000000000 + end; + + # Basis set for element : O + NewGTO O + S 8 + 1 11720.0000000000 0.0007096459 + 2 1759.0000000000 0.0054672723 + 3 400.8000000000 0.0278231186 + 4 113.7000000000 0.1047477397 + 5 37.0300000000 0.2829208464 + 6 13.2700000000 0.4484952387 + 7 5.0250000000 0.2708168852 + 8 1.0130000000 0.0154502916 + S 8 + 1 11720.0000000000 -0.0003144434 + 2 1759.0000000000 -0.0024821377 + 3 400.8000000000 -0.0123163554 + 4 113.7000000000 -0.0505389173 + 5 37.0300000000 -0.1393849033 + 6 13.2700000000 -0.3250774948 + 7 5.0250000000 -0.2298483076 + 8 1.0130000000 1.0953793468 + S 1 + 1 0.3023000000 1.0000000000 + S 1 + 1 0.0789600000 1.0000000000 + P 3 + 1 17.7000000000 0.0626791663 + 2 3.8540000000 0.3335365659 + 3 1.0460000000 0.7412396416 + P 1 + 1 0.2753000000 1.0000000000 + P 1 + 1 0.0685600000 1.0000000000 + D 1 + 1 1.1850000000 1.0000000000 + D 1 + 1 0.3320000000 1.0000000000 + end; + + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA STARTUP CALCULATIONS +------------------------------------------------------------------------------ +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021, v3 2022-2024 +------------------------------------------------------------------------------ + + +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 3 +Number of basis functions ... 47 +Number of shells ... 25 +Maximum angular momentum ... 2 +Integral batch strategy ... SHARK/LIBINT Hybrid +RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) +Printlevel ... 1 +Contraction scheme used ... PARTIAL GENERAL contraction +Prescreening option ... SCHWARTZ + Thresh ... 2.500e-11 + Tcut ... 2.500e-12 + Tpresel ... 2.500e-12 +Coulomb Range Separation ... NOT USED +Exchange Range Separation ... NOT USED +Multipole approximations ... NOT USED +Finite Nucleus Model ... NOT USED +CABS basis ... NOT available +Auxiliary Coulomb fitting basis ... NOT available +Auxiliary J/K fitting basis ... NOT available +Auxiliary Correlation fitting basis ... NOT available +Auxiliary 'external' fitting basis ... NOT available + +Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 25 +Save PGC pre-screening integrals ... done ( 0.0 sec) Dimension = 25 +Calculate PGC overlap integrals ... done ( 0.0 sec) Dimension = 19 +Calculating pre-screening integrals (ORCA) ... done ( 0.1 sec) Dimension = 19 +Check shell pair data ... done ( 0.0 sec) +Shell pair information +Shell pair cut-off parameter TPreSel ... 2.5e-12 +Total number of shell pairs ... 325 +Shell pairs after pre-screening ... 325 +Total number of primitive shell pairs ... 505 +Primitive shell pairs kept ... 492 + la=0 lb=0: 136 shell pairs + la=1 lb=0: 112 shell pairs + la=1 lb=1: 28 shell pairs + la=2 lb=0: 32 shell pairs + la=2 lb=1: 14 shell pairs + la=2 lb=2: 3 shell pairs + +Calculating one electron integrals ... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 7.828536682827 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 3.120e-03 +Time for diagonalization ... 0.001 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.001 sec +Total time needed ... 0.005 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit +Diffuse basis detected: some atoms will have their outermost + angular grid increased by 1. + +Total number of grid points ... 13573 +Total number of batches ... 214 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4524 + +--------------------- +SHARK GRID GENERATION +--------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit +Diffuse basis detected: some atoms will have their outermost + angular grid increased by 1. +Steep s-basis detected: some atoms will have their radial + grid points doubled. + +Total number of grid points ... 20126 +Total number of batches ... 316 +Average number of points per batch ... 63 +Average number of grid points per atom ... 6709 +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 0.3 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 11.4 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + ORCA GUESS + Start orbitals & Density for SCF / CASSCF +------------------------------------------------------------------------------- + +------------ +SCF SETTINGS +------------ +Hamiltonian: + Ab initio Hamiltonian Method .... Hartree-Fock(GTOs) + + +General Settings: + Integral files IntName .... ho-h_cas_aDZ_scanSA + Hartree-Fock type HFTyp .... CASSCF + Total Charge Charge .... 0 + Multiplicity Mult .... 1 + Number of Electrons NEL .... 10 + Basis Dimension Dim .... 41 + Nuclear Repulsion ENuc .... 7.8285366828 Eh + +--------------------- +INITIAL GUESS: MOREAD +--------------------- +Guess MOs are being read from file: ho-h_cas_aDZ_scanSA.gbw +Input Geometry matches current geometry (good) +Input basis set matches current basis set (good) +Occupation numbers will be reassigned to an Aufbau configuration +MOs were renormalized +Gram-Schmidt orthogonalization of all MOs with pivot on actives + ------------------ + INITIAL GUESS DONE ( 0.0 sec) + ------------------ + **** ENERGY FILE WAS UPDATED (ho-h_cas_aDZ_scanSA.en.tmp) **** +Finished Guess after 0.3 sec +Maximum memory used throughout the entire GUESS-calculation: 3.6 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + ORCA-CASSCF +------------------------------------------------------------------------------- + +Setting up the integral package ... Building the CAS space ... done (35 configurations for Mult=3) +Building the CAS space ... done (45 configurations for Mult=1) + +SYSTEM-SPECIFIC SETTINGS: +Number of active electrons ... 6 +Number of active orbitals ... 5 +Total number of electrons ... 10 +Total number of orbitals ... 41 + +Determined orbital ranges: + Internal 0 - 1 ( 2 orbitals) + Active 2 - 6 ( 5 orbitals) + External 7 - 40 ( 34 orbitals) +Number of rotation parameters ... 248 + +CI-STEP: +CI strategy ... General CI +Number of multiplicity blocks ... 2 +BLOCK 0 WEIGHT= 0.5000 + Multiplicity ... 3 + #(Configurations) ... 35 + #(CSFs) ... 45 + #(Roots) ... 1 + ROOT=0 WEIGHT= 0.500000 + +BLOCK 1 WEIGHT= 0.5000 + Multiplicity ... 1 + #(Configurations) ... 45 + #(CSFs) ... 50 + #(Roots) ... 2 + ROOT=0 WEIGHT= 0.250000 + ROOT=1 WEIGHT= 0.250000 + + PrintLevel ... 1 + N(GuessMat) ... 2048 + MaxDim(CI) ... 10 + MaxIter(CI) ... 64 + Energy Tolerance CI ... 2.50e-09 + Residual Tolerance CI ... 2.50e-09 + Shift(CI) ... 1.00e-04 + +INTEGRAL-TRANSFORMATION-STEP: + Algorithm ... EXACT + +ORBITAL-IMPROVEMENT-STEP: + Algorithm ... SuperCI(PT) + Default Parametrization ... CAYLEY + Act-Act rotations ... depends on algorithm used + + Note: SuperCI(PT) will ignore FreezeIE, FreezeAct and FreezeGrad. In general Default settings are encouraged. + In conjunction with ShiftUp, ShiftDn or GradScaling the performance of SuperCI(PT) is less optimal. + + MaxRot ... 2.00e-01 + Max. no of vectors (DIIS) ... 15 + DThresh (cut-off) metric ... 1.00e-06 + Switch step at gradient ... 3.00e-02 + Switch step at iteration ... 50 + Switch step to ... SuperCI(PT) + +SCF-SETTINGS: + Incremental ... on + RIJCOSX approximation ... off + RI-JK approximation ... off + AO integral handling ... DIRECT + Integral Neglect Thresh ... 2.50e-11 + Primitive cutoff TCut ... 2.50e-12 + Energy convergence tolerance ... 2.50e-08 + Orbital gradient convergence ... 2.50e-04 + Max. number of iterations ... 75 + + +FINAL ORBITALS: + Active Orbitals ... natural + Internal Orbitals ... canonical + External Orbitals ... canonical + +------------------ +CAS-SCF ITERATIONS +------------------ + + +MACRO-ITERATION 1: + --- Inactive Energy E0 = -63.49327117 Eh +CI-ITERATION 0: + -75.867130603 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -76.015570594 0.000000000000 ( 0.00) + -75.848198333 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + + <<<<<<<<<<<<<<<<<>>>>>>>>>>>>>>>>> + +BLOCK 0 MULT= 3 NROOTS= 1 +ROOT 0: E= -75.8671306035 Eh + 0.97444 [ 34]: 22110 + 0.01057 [ 29]: 21120 + 0.00958 [ 3]: 02112 + +BLOCK 1 MULT= 1 NROOTS= 2 +ROOT 0: E= -76.0155705939 Eh + 0.86105 [ 44]: 22200 + 0.10125 [ 38]: 21210 + 0.01902 [ 31]: 20220 + 0.00803 [ 7]: 02202 +ROOT 1: E= -75.8481983334 Eh 4.554 eV 36734.0 cm**-1 + 0.96247 [ 43]: 22110 + 0.02308 [ 36]: 21120 + 0.00951 [ 5]: 02112 + + <<<<<<<<<<<<<<<<<>>>>>>>>>>>>>>>>> + + E(CAS)= -75.899507534 Eh DE= 0.000000e+00 + --- Energy gap subspaces: Ext-Act = -0.581 Act-Int = 0.382 + N(occ)= 1.97529 1.94961 1.24968 0.79954 0.02588 + ||g|| = 2.963706e-03 Max(G)= 2.805146e-03 Rot=6,0 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.000158214 Max(X)(6,1) = 0.000101955 + --- SFit(Active Orbitals) + +MACRO-ITERATION 2: + --- Inactive Energy E0 = -63.49320104 Eh +CI-ITERATION 0: + -75.867128844 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -76.015574821 0.000000000000 ( 0.00) + -75.848198060 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.899507642 Eh DE= -1.085749e-07 + --- Energy gap subspaces: Ext-Act = -0.581 Act-Int = 0.382 + N(occ)= 1.97529 1.94961 1.24968 0.79954 0.02587 + ||g|| = 2.518712e-04 Max(G)= 1.338174e-04 Rot=6,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.000088812 Max(X)(2,1) = 0.000080645 + --- SFit(Active Orbitals) + +MACRO-ITERATION 3: + --- Inactive Energy E0 = -63.49329696 Eh +CI-ITERATION 0: + -75.867128946 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -76.015574529 0.000000000000 ( 0.00) + -75.848198162 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.899507646 Eh DE= -3.865352e-09 + --- Energy gap subspaces: Ext-Act = -0.581 Act-Int = 0.382 + N(occ)= 1.97529 1.94961 1.24968 0.79954 0.02587 + ||g|| = 1.434948e-04 Max(G)= 9.709521e-05 Rot=6,1 + ---- THE CAS-SCF ENERGY HAS CONVERGED ---- + ---- THE CAS-SCF GRADIENT HAS CONVERGED ---- + --- FINALIZING ORBITALS --- + ---- DOING ONE FINAL ITERATION FOR PRINTING ---- + --- Canonicalize Internal Space + --- Canonicalize External Space + +MACRO-ITERATION 4: + --- Inactive Energy E0 = -63.49329696 Eh + --- All densities will be recomputed +CI-ITERATION 0: + -75.867128946 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -76.015574529 0.000000000000 ( 0.00) + -75.848198162 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.899507646 Eh DE= 0.000000e+00 + --- Energy gap subspaces: Ext-Act = -0.581 Act-Int = 0.382 + N(occ)= 1.97529 1.94961 1.24968 0.79954 0.02587 + ||g|| = 1.434948e-04 Max(G)= -9.709483e-05 Rot=6,1 +-------------- +CASSCF RESULTS +-------------- + +Final CASSCF energy : -75.899507646 Eh -2065.3306 eV + +---------------- +ORBITAL ENERGIES +---------------- + + NO OCC E(Eh) E(eV) + 0 2.0000 -20.676129 -562.6261 + 1 2.0000 -1.220899 -33.2223 + 2 1.9753 -0.838465 -22.8158 + 3 1.9496 -0.636779 -17.3276 + 4 1.2497 -0.369097 -10.0436 + 5 0.7995 -0.011136 -0.3030 + 6 0.0259 0.637842 17.3566 + 7 0.0000 0.057127 1.5545 + 8 0.0000 0.100654 2.7389 + 9 0.0000 0.179501 4.8845 + 10 0.0000 0.180280 4.9057 + 11 0.0000 0.227930 6.2023 + 12 0.0000 0.289867 7.8877 + 13 0.0000 0.343962 9.3597 + 14 0.0000 0.372077 10.1247 + 15 0.0000 0.392343 10.6762 + 16 0.0000 0.462321 12.5804 + 17 0.0000 0.523709 14.2509 + 18 0.0000 0.550579 14.9820 + 19 0.0000 0.744397 20.2561 + 20 0.0000 0.890985 24.2449 + 21 0.0000 1.057975 28.7890 + 22 0.0000 1.081231 29.4218 + 23 0.0000 1.082943 29.4684 + 24 0.0000 1.145007 31.1572 + 25 0.0000 1.255286 34.1581 + 26 0.0000 1.372806 37.3560 + 27 0.0000 1.527963 41.5780 + 28 0.0000 1.861032 50.6413 + 29 0.0000 1.900921 51.7267 + 30 0.0000 1.950121 53.0655 + 31 0.0000 2.019443 54.9519 + 32 0.0000 2.195448 59.7412 + 33 0.0000 2.365445 64.3670 + 34 0.0000 2.633909 71.6723 + 35 0.0000 2.902065 78.9692 + 36 0.0000 3.567565 97.0784 + 37 0.0000 3.598474 97.9194 + 38 0.0000 3.608642 98.1961 + 39 0.0000 3.671979 99.9196 + 40 0.0000 4.047222 110.1305 + + +--------------------------------------------- +CAS-SCF STATES FOR BLOCK 0 MULT= 3 NROOTS= 1 +--------------------------------------------- + +ROOT 0: E= -75.8671289465 Eh + 0.97444 [ 34]: 22110 + 0.01058 [ 29]: 21120 + 0.00957 [ 3]: 02112 + + +--------------------------------------------- +CAS-SCF STATES FOR BLOCK 1 MULT= 1 NROOTS= 2 +--------------------------------------------- + +ROOT 0: E= -76.0155745289 Eh + 0.86106 [ 44]: 22200 + 0.10123 [ 38]: 21210 + 0.01902 [ 31]: 20220 + 0.00803 [ 7]: 02202 +ROOT 1: E= -75.8481981622 Eh 4.555 eV 36734.9 cm**-1 + 0.96246 [ 43]: 22110 + 0.02308 [ 36]: 21120 + 0.00951 [ 5]: 02112 + + +----------------------------- +SA-CASSCF TRANSITION ENERGIES +------------------------------ + +LOWEST ROOT (ROOT 0 ,MULT 1) = -76.015574529 Eh -2068.489 eV + +STATE ROOT MULT DE/a.u. DE/eV DE/cm**-1 + 1: 0 3 0.148446 4.039 32580.0 + 2: 1 1 0.167376 4.555 36734.9 + + +-------------- +DENSITY MATRIX +-------------- + + 0 1 2 3 4 + 0 1.975291 -0.000000 0.000000 -0.000000 0.000000 + 1 -0.000000 1.949610 -0.000000 0.000000 -0.000000 + 2 0.000000 -0.000000 1.249685 -0.000000 -0.000000 + 3 -0.000000 0.000000 -0.000000 0.799540 0.000000 + 4 0.000000 -0.000000 -0.000000 0.000000 0.025874 +Trace of the electron density: 6.000000 +Extracting Spin-Density from 2-RDM (MULT=3) ... done +Extracting Spin-Density from 2-RDM (MULT=1) ... done + +------------------- +SPIN-DENSITY MATRIX +------------------- + + 0 1 2 3 4 + 0 0.000111 -0.000540 0.000000 -0.001132 -0.020360 + 1 -0.000540 0.006269 0.000000 0.051185 0.004989 + 2 0.000000 0.000000 0.499100 -0.000000 -0.000000 + 3 -0.001132 0.051185 -0.000000 0.493293 -0.004413 + 4 -0.020360 0.004989 -0.000000 -0.004413 0.001226 +Trace of the spin density: 1.000000 + +----------------- +ENERGY COMPONENTS +----------------- + +One electron energy : -119.569526545 Eh -3253.6522 eV +Two electron energy : 35.841482216 Eh 975.2963 eV +Nuclear repulsion energy : 7.828536683 Eh 213.0253 eV + ---------------- + -75.899507646 + +Kinetic energy : 75.919542257 Eh 2065.8758 eV +Potential energy : -151.819049903 Eh -4131.2064 eV +Virial ratio : -1.999736107 + ---------------- + -75.899507646 + +Core energy : -63.493296965 Eh -1727.7404 eV + + +---------------------------- +LOEWDIN ORBITAL-COMPOSITIONS +---------------------------- + + 0 1 2 3 4 5 + -20.67613 -1.22090 -0.83846 -0.63678 -0.36910 -0.01114 + 2.00000 2.00000 1.97529 1.94961 1.24968 0.79954 + -------- -------- -------- -------- -------- -------- + 0 O s 99.4 70.1 2.6 0.1 0.0 7.9 + 0 O pz 0.0 0.0 0.0 0.0 92.4 0.0 + 0 O px 0.0 8.5 62.0 1.2 0.0 0.0 + 0 O py 0.0 1.4 1.4 72.9 0.0 20.1 + 0 O dz2 0.0 0.0 0.4 0.1 0.0 1.4 + 0 O dx2y2 0.0 0.0 0.9 0.6 0.0 3.1 + 0 O dxy 0.0 0.0 0.0 0.0 0.0 0.2 + 1 H s 0.1 3.6 27.7 0.7 0.0 5.1 + 1 H pz 0.0 0.0 0.0 0.0 5.6 0.0 + 1 H px 0.4 8.4 2.6 0.1 0.0 0.5 + 1 H py 0.0 0.1 0.1 5.4 0.0 0.8 + 2 H s 0.0 2.6 0.4 17.3 0.0 47.3 + 2 H pz 0.0 0.0 0.0 0.0 2.0 0.0 + 2 H px 0.0 0.1 1.7 0.0 0.0 0.1 + 2 H py 0.1 5.2 0.2 1.6 0.0 13.4 + + 6 7 8 9 10 11 + 0.63784 0.05713 0.10065 0.17950 0.18028 0.22793 + 0.02587 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 O s 5.8 0.6 2.9 3.8 0.0 0.5 + 0 O pz 0.0 0.0 0.0 0.0 92.7 0.0 + 0 O px 42.1 1.2 5.4 41.4 0.0 38.8 + 0 O py 0.6 6.2 0.8 41.9 0.0 35.0 + 0 O dz2 1.5 0.1 0.1 1.5 0.0 0.0 + 0 O dxz 0.0 0.0 0.0 0.0 0.2 0.0 + 0 O dyz 0.0 0.0 0.0 0.0 0.2 0.0 + 0 O dx2y2 6.1 0.0 0.6 0.0 0.0 4.3 + 1 H s 32.1 88.8 0.6 2.1 0.0 5.4 + 1 H pz 0.0 0.0 0.0 0.0 3.7 0.0 + 1 H px 9.9 1.5 0.0 0.7 0.0 1.1 + 1 H py 0.0 0.2 0.1 1.9 0.0 4.9 + 2 H s 0.5 0.8 88.7 4.3 0.0 5.6 + 2 H pz 0.0 0.0 0.0 0.0 3.3 0.0 + 2 H px 0.7 0.0 0.2 2.0 0.0 2.7 + 2 H py 0.6 0.6 0.7 0.2 0.0 1.6 + + 12 13 14 15 16 17 + 0.28987 0.34396 0.37208 0.39234 0.46232 0.52371 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 O s 73.1 3.6 0.0 0.0 4.2 0.1 + 0 O pz 0.0 0.0 0.8 10.0 0.0 0.0 + 0 O px 1.8 2.4 0.0 0.0 3.3 4.9 + 0 O py 1.7 4.8 0.0 0.0 1.9 4.7 + 0 O dz2 5.4 0.6 0.0 0.0 1.0 0.1 + 0 O dxz 0.0 0.0 5.7 3.2 0.0 0.0 + 0 O dyz 0.0 0.0 2.0 4.8 0.0 0.0 + 0 O dx2y2 0.1 0.1 0.0 0.0 0.3 0.3 + 0 O dxy 1.1 6.1 0.0 0.0 0.3 0.4 + 1 H s 1.2 0.4 0.0 0.0 4.5 0.4 + 1 H pz 0.0 0.0 57.2 27.3 0.0 0.0 + 1 H px 0.1 1.3 0.0 0.0 79.6 2.7 + 1 H py 2.5 35.9 0.0 0.0 2.9 41.6 + 2 H s 4.8 0.2 0.0 0.0 1.0 0.3 + 2 H pz 0.0 0.0 34.3 54.7 0.0 0.0 + 2 H px 3.0 42.2 0.0 0.0 0.1 44.5 + 2 H py 5.3 2.4 0.0 0.0 0.7 0.0 + + 18 19 20 21 22 23 + 0.55058 0.74440 0.89099 1.05798 1.08123 1.08294 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 O s 8.9 1.6 4.4 0.0 0.0 0.6 + 0 O pz 0.0 0.0 0.0 4.3 2.0 0.0 + 0 O px 0.6 3.9 0.2 0.0 0.0 1.6 + 0 O py 5.9 2.2 1.3 0.0 0.0 3.0 + 0 O dz2 0.7 3.6 20.3 0.0 0.0 18.3 + 0 O dxz 0.0 0.0 0.0 12.9 68.4 0.0 + 0 O dyz 0.0 0.0 0.0 74.3 14.7 0.0 + 0 O dx2y2 2.7 10.1 2.2 0.0 0.0 0.7 + 0 O dxy 0.6 0.1 0.2 0.0 0.0 54.7 + 1 H s 0.7 61.0 10.9 0.0 0.0 1.0 + 1 H pz 0.0 0.0 0.0 1.9 12.0 0.0 + 1 H px 0.8 0.5 0.1 0.0 0.0 0.6 + 1 H py 0.6 0.0 0.5 0.0 0.0 10.0 + 2 H s 7.1 16.4 58.3 0.0 0.0 2.8 + 2 H pz 0.0 0.0 0.0 6.6 2.9 0.0 + 2 H px 0.6 0.3 0.4 0.0 0.0 6.0 + 2 H py 71.0 0.5 1.2 0.0 0.0 0.6 + + 24 25 26 27 28 29 + 1.14501 1.25529 1.37281 1.52796 1.86103 1.90092 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 O s 1.0 2.7 0.0 14.9 2.3 0.0 + 0 O pz 0.0 0.0 91.4 0.0 0.0 0.7 + 0 O px 4.6 25.0 0.0 15.0 3.8 0.0 + 0 O py 8.8 2.9 0.0 38.4 13.4 0.0 + 0 O dz2 36.6 0.2 0.0 7.1 0.3 0.0 + 0 O dxz 0.0 0.0 2.1 0.0 0.0 3.3 + 0 O dyz 0.0 0.0 0.4 0.0 0.0 3.2 + 0 O dx2y2 0.3 46.6 0.0 4.9 4.3 0.0 + 0 O dxy 20.4 1.1 0.0 0.9 0.1 0.0 + 1 H s 9.8 6.7 0.0 8.9 1.9 0.0 + 1 H pz 0.0 0.0 3.1 0.0 0.0 24.0 + 1 H px 1.7 1.0 0.0 2.1 2.6 0.0 + 1 H py 2.7 0.3 0.0 1.8 21.4 0.0 + 2 H s 10.5 11.7 0.0 1.7 1.3 0.0 + 2 H pz 0.0 0.0 3.0 0.0 0.0 68.8 + 2 H px 2.4 0.9 0.0 3.9 24.2 0.0 + 2 H py 1.3 0.8 0.0 0.5 24.4 0.0 + + 30 31 32 33 34 35 + 1.95012 2.01944 2.19545 2.36544 2.63391 2.90206 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 O s 8.3 0.0 5.0 17.5 1.4 47.6 + 0 O pz 0.0 5.3 0.0 0.0 0.0 0.0 + 0 O px 3.0 0.0 2.7 7.8 11.8 2.2 + 0 O py 4.1 0.0 0.7 2.2 15.0 8.3 + 0 O dz2 0.5 0.0 0.1 0.5 2.9 11.7 + 0 O dxz 0.0 6.6 0.0 0.0 0.0 0.0 + 0 O dyz 0.0 1.0 0.0 0.0 0.0 0.0 + 0 O dx2y2 1.6 0.0 0.5 1.6 25.0 3.8 + 0 O dxy 0.7 0.0 14.9 0.0 0.4 0.2 + 1 H s 0.6 0.0 0.8 1.0 12.4 3.9 + 1 H pz 0.0 62.9 0.0 0.0 0.0 0.0 + 1 H px 0.3 0.0 0.1 61.6 9.9 1.2 + 1 H py 17.4 0.0 40.4 1.2 3.4 2.1 + 2 H s 0.2 0.0 0.5 1.6 8.0 5.6 + 2 H pz 0.0 24.2 0.0 0.0 0.0 0.0 + 2 H px 30.7 0.0 30.0 1.1 0.1 1.8 + 2 H py 32.6 0.0 4.3 3.9 9.8 11.6 + + 36 37 38 39 40 + 3.56756 3.59847 3.60864 3.67198 4.04722 + 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- + 0 O s 0.0 0.0 0.7 1.0 7.4 + 0 O pz 0.1 0.1 0.0 0.0 0.0 + 0 O px 0.0 0.0 0.0 0.2 4.5 + 0 O py 0.0 0.0 0.2 0.1 0.1 + 0 O dz2 0.0 0.0 36.8 35.6 13.0 + 0 O dxz 1.0 96.6 0.0 0.0 0.0 + 0 O dyz 98.5 1.0 0.0 0.0 0.0 + 0 O dx2y2 0.0 0.0 6.6 15.0 57.7 + 0 O dxy 0.0 0.0 53.7 43.3 0.4 + 1 H s 0.0 0.0 0.1 0.2 7.7 + 1 H pz 0.0 2.2 0.0 0.0 0.0 + 1 H px 0.0 0.0 0.0 0.0 8.5 + 1 H py 0.0 0.0 0.9 0.8 0.0 + 2 H s 0.0 0.0 0.1 0.3 0.0 + 2 H pz 0.3 0.0 0.0 0.0 0.0 + 2 H py 0.0 0.0 0.9 3.4 0.7 + +---------------------------- +LOEWDIN REDUCED ACTIVE MOs +---------------------------- + + 0 1 2 3 4 5 + -20.67613 -1.22090 -0.83846 -0.63678 -0.36910 -0.01114 + 2.00000 2.00000 1.97529 1.94961 1.24968 0.79954 + -------- -------- -------- -------- -------- -------- + 0 O s 99.4 70.1 2.6 0.1 0.0 7.9 + 0 O pz 0.0 0.0 0.0 0.0 92.4 0.0 + 0 O px 0.0 8.5 62.0 1.2 0.0 0.0 + 0 O py 0.0 1.4 1.4 72.9 0.0 20.1 + 1 H s 0.1 3.6 27.7 0.7 0.0 5.1 + 1 H pz 0.0 0.0 0.0 0.0 5.6 0.0 + 1 H px 0.4 8.4 2.6 0.1 0.0 0.5 + 1 H py 0.0 0.1 0.1 5.4 0.0 0.8 + 2 H s 0.0 2.6 0.4 17.3 0.0 47.3 + 2 H py 0.1 5.2 0.2 1.6 0.0 13.4 + + 6 7 8 9 10 11 + 0.63784 0.05713 0.10065 0.17950 0.18028 0.22793 + 0.02587 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 O s 5.8 0.6 2.9 3.8 0.0 0.5 + 0 O pz 0.0 0.0 0.0 0.0 92.7 0.0 + 0 O px 42.1 1.2 5.4 41.4 0.0 38.8 + 0 O py 0.6 6.2 0.8 41.9 0.0 35.0 + 0 O dx2y2 6.1 0.0 0.6 0.0 0.0 4.3 + 1 H s 32.1 88.8 0.6 2.1 0.0 5.4 + 1 H px 9.9 1.5 0.0 0.7 0.0 1.1 + 2 H s 0.5 0.8 88.7 4.3 0.0 5.6 + +------------------------------------------------------------------------------ + ORCA POPULATION ANALYSIS +------------------------------------------------------------------------------ +Input electron density ... ho-h_cas_aDZ_scanSA.scfp +Input spin density ... ho-h_cas_aDZ_scanSA.scfr +BaseName (.gbw .S,...) ... ho-h_cas_aDZ_scanSA + + ******************************** + * MULLIKEN POPULATION ANALYSIS * + ******************************** + +------------------------------------------ +MULLIKEN ATOMIC CHARGES AND SPIN DENSITIES +------------------------------------------ + 0 O : -0.169712 0.525432 + 1 H : 0.235526 -0.025718 + 2 H : -0.065815 0.500286 +Sum of atomic charges : -0.0000000 +Sum of atomic spin densities: 1.0000000 + +--------------------------------------------------- +MULLIKEN REDUCED ORBITAL CHARGES AND SPIN DENSITIES +--------------------------------------------------- +CHARGE + 0 O s : 3.897840 s : 3.897840 + pz : 1.236972 p : 4.264631 + px : 1.340626 + py : 1.687033 + dz2 : 0.002454 d : 0.007241 + dxz : 0.001131 + dyz : 0.000218 + dx2y2 : 0.002105 + dxy : 0.001333 + 1 H s : 0.695378 s : 0.695378 + pz : 0.009907 p : 0.069095 + px : 0.038013 + py : 0.021175 + 2 H s : 1.029973 s : 1.029973 + pz : 0.001457 p : 0.035842 + px : 0.005520 + py : 0.028865 + +SPIN + 0 O s : -0.013231 s : -0.013231 + pz : 0.494023 p : 0.535508 + px : 0.018304 + py : 0.023180 + dz2 : 0.001098 d : 0.003155 + dxz : 0.000452 + dyz : 0.000087 + dx2y2 : 0.001137 + dxy : 0.000381 + 1 H s : -0.028969 s : -0.028969 + pz : 0.003957 p : 0.003251 + px : -0.000498 + py : -0.000207 + 2 H s : 0.482567 s : 0.482567 + pz : 0.000582 p : 0.017719 + px : -0.000145 + py : 0.017282 + + + ******************************* + * LOEWDIN POPULATION ANALYSIS * + ******************************* + +----------------------------------------- +LOEWDIN ATOMIC CHARGES AND SPIN DENSITIES +----------------------------------------- + 0 O : 0.192778 0.613105 + 1 H : -0.105989 0.052080 + 2 H : -0.086788 0.334815 + +-------------------------------------------------- +LOEWDIN REDUCED ORBITAL CHARGES AND SPIN DENSITIES +-------------------------------------------------- +CHARGE + 0 O s : 3.508257 s : 3.508257 + pz : 1.154990 p : 4.220895 + px : 1.428137 + py : 1.637769 + dz2 : 0.019720 d : 0.078070 + dxz : 0.000249 + dyz : 0.000053 + dx2y2 : 0.055818 + dxy : 0.002229 + 1 H s : 0.681849 s : 0.681849 + pz : 0.069854 p : 0.424140 + px : 0.237782 + py : 0.116505 + 2 H s : 0.777173 s : 0.777173 + pz : 0.024539 p : 0.309616 + px : 0.036556 + py : 0.248521 + +SPIN + 0 O s : 0.041005 s : 0.041005 + pz : 0.461281 p : 0.548464 + px : 0.011631 + py : 0.075552 + dz2 : 0.006948 d : 0.023636 + dxz : 0.000100 + dyz : 0.000021 + dx2y2 : 0.015547 + dxy : 0.001021 + 1 H s : 0.014554 s : 0.014554 + pz : 0.027898 p : 0.037526 + px : 0.004953 + py : 0.004674 + 2 H s : 0.262001 s : 0.262001 + pz : 0.009800 p : 0.072814 + px : -0.000112 + py : 0.063126 + + + ***************************** + * MAYER POPULATION ANALYSIS * + ***************************** + + NA - Mulliken gross atomic population + ZA - Total nuclear charge + QA - Mulliken gross atomic charge + VA - Mayer's total valence + BVA - Mayer's bonded valence + FA - Mayer's free valence + + ATOM NA ZA QA VA BVA FA + 0 O 8.1697 8.0000 -0.1697 2.2223 1.0797 1.1426 + 1 H 0.7645 1.0000 0.2355 0.9193 0.8758 0.0435 + 2 H 1.0658 1.0000 -0.0658 1.0763 0.1704 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-0.000000 0.709745 0.889935 -1.235479 3.402899 + 0O 1pz -0.000000 -0.078168 -0.000000 0.000000 0.000000 0.000000 + 0O 1px -0.180714 -0.000000 0.124571 -0.593624 -0.010055 0.090672 + 0O 1py 0.274320 0.000000 -0.005532 0.111935 -0.346012 -0.213365 + 0O 2pz -0.000000 0.602079 0.000000 0.000000 -0.000000 -0.000000 + 0O 2px 0.252357 0.000000 -0.379922 0.933464 -2.582537 1.580322 + 0O 2py -0.388287 -0.000000 -0.119850 -0.689210 2.076380 1.565185 + 0O 3pz 0.000000 -0.201745 -0.000000 -0.000000 -0.000000 -0.000000 + 0O 3px -0.326577 0.000000 0.139793 0.185672 -0.798282 0.681470 + 0O 3py 0.202764 -0.000000 0.167384 -0.177220 0.464777 0.378933 + 0O 1dz2 0.047989 0.000000 0.011912 -0.006619 -0.080042 0.268322 + 0O 1dxz 0.000000 -0.062001 0.000000 0.000000 0.000000 0.000000 + 0O 1dyz -0.000000 -0.017308 -0.000000 -0.000000 0.000000 0.000000 + 0O 1dx2y2 0.065544 0.000000 0.045632 -0.041402 0.283077 -0.083955 + 0O 1dxy 0.040330 -0.000000 0.060134 -0.003133 -0.031476 0.036364 + 0O 2dz2 -0.096567 -0.000000 0.026351 0.107465 0.088030 -0.918448 + 0O 2dxz -0.000000 0.642673 0.000000 0.000000 -0.000000 -0.000000 + 0O 2dyz 0.000000 0.190693 0.000000 0.000000 -0.000000 -0.000000 + 0O 2dx2y2 0.003178 0.000000 -0.252557 0.489079 -1.932265 -0.003924 + 0O 2dxy -0.077782 0.000000 -1.028525 -0.002459 0.100968 0.063318 + 1H 1s -0.181154 -0.000000 0.302636 -0.420150 2.170702 -1.478274 + 1H 2s 0.315030 -0.000000 -0.647964 -1.997247 3.990909 -3.328178 + 1H 3s 0.062241 -0.000000 -0.050630 -0.334204 0.334962 -0.350523 + 1H 1pz 0.000000 -1.173721 -0.000000 -0.000000 -0.000000 -0.000000 + 1H 1px -0.075874 0.000000 0.048743 -1.011089 -0.945277 0.696813 + 1H 1py 0.542319 -0.000000 1.064609 0.212595 -0.439340 -0.401514 + 1H 2pz -0.000000 0.113221 0.000000 0.000000 0.000000 0.000000 + 1H 2px -0.079251 0.000000 0.314560 1.310828 -1.208575 0.974386 + 1H 2py -0.452645 -0.000000 0.035029 -0.139888 0.181849 -0.034068 + 2H 1s 0.122325 0.000000 -0.064414 0.446598 -1.238168 -0.873362 + 2H 2s 0.468925 0.000000 -0.688023 0.729920 -2.161849 -1.761833 + 2H 3s 0.077626 0.000000 -0.010263 0.100152 -0.186125 0.017977 + 2H 1pz -0.000000 -0.632102 -0.000000 0.000000 0.000000 -0.000000 + 2H 1px -0.644777 -0.000000 0.827857 -0.123972 -0.036833 -0.333106 + 2H 1py 0.595801 0.000000 0.360197 -0.392517 0.947887 0.999592 + 2H 2pz 0.000000 0.200097 0.000000 -0.000000 0.000000 0.000000 + 2H 2px 0.520534 0.000000 -0.137362 0.208308 -0.276483 -0.014940 + 2H 2py -0.689433 -0.000000 0.262711 -0.210644 0.938820 0.539801 + 36 37 38 39 40 + 3.56756 3.59847 3.60864 3.67198 4.04722 + 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- + 0O 1s 0.000000 -0.000000 0.091467 -0.100126 0.274297 + 0O 2s 0.000000 -0.000000 0.172413 -0.179651 0.485671 + 0O 3s -0.000000 0.000000 -0.552985 0.630076 -2.496671 + 0O 4s 0.000000 0.000000 0.074067 -0.253425 -1.360878 + 0O 1pz -0.022001 -0.026279 0.000000 -0.000000 0.000000 + 0O 1px 0.000000 0.000000 -0.032903 -0.002288 -0.201156 + 0O 1py -0.000000 -0.000000 -0.026282 0.049815 -0.006340 + 0O 2pz 0.096121 0.100451 -0.000000 -0.000000 -0.000000 + 0O 2px -0.000000 0.000000 -0.098357 0.395863 -1.699607 + 0O 2py 0.000000 0.000000 0.004133 -0.011008 0.130662 + 0O 3pz 0.163910 0.205532 0.000000 -0.000000 -0.000000 + 0O 3px -0.000000 0.000000 0.025335 0.112617 -0.235045 + 0O 3py 0.000000 -0.000000 0.327457 -0.141029 -0.066083 + 0O 1dz2 0.000000 -0.000000 0.739120 -0.745225 0.558914 + 0O 1dxz -0.120320 -1.192074 -0.000000 0.000000 0.000000 + 0O 1dyz -1.183848 0.122941 0.000000 -0.000000 0.000000 + 0O 1dx2y2 0.000000 -0.000000 0.298921 -0.462081 -1.142855 + 0O 1dxy -0.000000 0.000000 -0.889195 -0.816613 0.099167 + 0O 2dz2 -0.000000 0.000000 -0.343697 0.312254 0.054198 + 0O 2dxz 0.071022 0.686136 0.000000 -0.000000 -0.000000 + 0O 2dyz 0.706427 -0.081619 -0.000000 0.000000 0.000000 + 0O 2dx2y2 -0.000000 0.000000 -0.178483 0.361553 -0.029648 + 0O 2dxy 0.000000 -0.000000 0.587633 0.522475 -0.093258 + 1H 1s 0.000000 -0.000000 0.153651 -0.340841 1.655953 + 1H 2s 0.000000 -0.000000 0.228392 -0.612920 2.245321 + 1H 3s 0.000000 -0.000000 0.099554 -0.087657 0.078691 + 1H 1pz -0.000095 0.153773 0.000000 -0.000000 -0.000000 + 1H 1px -0.000000 0.000000 -0.087876 0.135749 -1.148839 + 1H 1py -0.000000 -0.000000 0.078124 0.067526 0.052468 + 1H 2pz -0.061301 -0.428634 -0.000000 0.000000 0.000000 + 1H 2px -0.000000 0.000000 -0.186414 0.285928 -0.825461 + 1H 2py -0.000000 0.000000 -0.290293 -0.336358 0.096395 + 2H 1s -0.000000 -0.000000 0.033720 0.015836 0.007527 + 2H 2s -0.000000 -0.000000 -0.149874 0.662404 -0.146602 + 2H 3s -0.000000 0.000000 -0.115803 0.155785 0.074716 + 2H 1pz -0.020005 0.012575 0.000000 -0.000000 0.000000 + 2H 1px -0.000000 -0.000000 -0.027695 -0.111557 0.096226 + 2H 1py 0.000000 0.000000 -0.179856 0.287463 0.108131 + 2H 2pz -0.263451 0.030255 0.000000 -0.000000 -0.000000 + 2H 2px -0.000000 0.000000 -0.096438 0.062709 -0.047838 + 2H 2py 0.000000 0.000000 -0.020194 -0.346988 0.109761 + + + +------------------------------------------------------------- + Forming the transition density ... done in 0.0 sec +------------------------------------------------------------- +Memory for address arrays ... done +Make address arrays ... done +Memory for buffers ... done +Setting up spin-function prototypes ... (MAXOPEN=4) 2 4 6 done +Trivial cases - DOMO's ... done ( 0.0 MB) +Number of open shells ... 2 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Number of open shells ... 4 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Coupling container construction done +Memory for address arrays ... done +Make address arrays ... done +Memory for buffers ... done +Setting up spin-function prototypes ... (MAXOPEN=4) 0 2 4 6 done +Trivial cases - DOMO's ... done ( 0.0 MB) +Number of open shells ... 0 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Number of open shells ... 2 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Number of open shells ... 4 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Coupling container construction done + +-------------- +CASSCF TIMINGS +-------------- + +Total time ... 2.6 sec +Sum of individual times ... 2.1 sec ( 80.4%) + +Calculation of AO operators + F(Core) operator ... 0.0 sec ( 1.2%) + G(Act) operator ... 0.0 sec ( 1.3%) +Calculation of MO transformed quantities + J(MO) operators ... 0.9 sec ( 35.4%) + AO->MO one electron integrals ... 0.0 sec ( 0.0%) +Configuration interaction steps + CI-setup phase ... 0.2 sec ( 7.5%) + CI-solution phase ... 0.9 sec ( 34.1%) + Generation of densities ... 0.0 sec ( 0.2%) +Orbital improvement steps + Orbital gradient ... 0.0 sec ( 0.1%) + O(1) converger ... 0.0 sec ( 0.2%) +CPCM steps + Total CPCM time ... 0.0 sec ( 0.1%) +Properties ... 0.0 sec ( 0.2%) + SOC integral calculation ... 0.0 sec ( 0.0%) + SSC RMEs (incl. integrals) ... 0.0 sec ( 0.0%) + SOC RMEs ... 0.0 sec ( 0.0%) + +Maximum memory used throughout the entire CASSCF-calculation: 37.5 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +------------------------------------------------------------------------------ + ORCA PROPERTY INTEGRAL CALCULATIONS +------------------------------------------------------------------------------ + +GBWName ... ho-h_cas_aDZ_scanSA.gbw +Number of atoms ... 3 +Number of basis functions ... 47 +Max core memory ... 2000 MB + +Dipole integrals ... YES +Quadrupole integrals ... NO +Linear momentum integrals ... NO +Angular momentum integrals ... YES +Higher moments length integrals ... NO +Higher moments velocity integrals ... NO +Kinetic energy integrals ... NO +GIAO right hand sides ... NO +GIAO dipole derivative integrals ... NO +SOC integrals ... NO +EPR diamagnetic integrals (GIAO) ... NO +EPR gauge integrals ... NO +Field gradient integrals ... NO ( 0 nuclei) +Spin-dipole/Fermi contact integrals ... NO ( 0 nuclei) +Contact density integrals ... NO ( 0 nuclei) +Nucleus-orbit integrals ... NO ( 0 nuclei) +Geometric perturbations ... NO ( 3 nuclei) + +Choice of electric origin ... Center of mass +Position of electric origin ... ( -0.3035, -1.6160, -0.0080) +Choice of magnetic origin ... GIAO +Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) + +Calculating integrals ... Electric Dipole (Length) done ( 0.0 sec) +Calculating integrals ... Angular Momentum (ElOri) done ( 0.0 sec) + +Property integrals calculated in 0.0 sec + +Maximum memory used throughout the entire PROPINT-calculation: 3.7 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + ORCA-CASSCF +------------------------------------------------------------------------------- + +Setting up the integral package ... done + + +========================================== +CASSCF UV, CD spectra and dipole moments +========================================== + +---------------------------------------------------------------------------------------------------- + ABSORPTION SPECTRUM VIA TRANSITION ELECTRIC DIPOLE MOMENTS +---------------------------------------------------------------------------------------------------- + Transition Energy Energy Wavelength fosc(D2) D2 DX DY DZ + (eV) (cm-1) (nm) (au**2) (au) (au) (au) +---------------------------------------------------------------------------------------------------- + 0-1A -> 1-1A 4.554542 36734.9 272.2 0.000802334 0.00719 0.00000 -0.00000 -0.08480 + +------------------------------------------------------------------------------------------ + CD SPECTRUM VIA TRANSITION ELECTRIC DIPOLE MOMENTS +------------------------------------------------------------------------------------------ + Transition Energy Energy Wavelength R MX MY MZ + (eV) (cm-1) (nm) (1e40*cgs) (au) (au) (au) +------------------------------------------------------------------------------------------ + 0-1A -> 1-1A 4.554542 36734.9 272.2 -0.00000 0.31771 0.01682 -0.00000 +Calculating Transition_Moments ... + +-------------- +CASSCF TIMINGS +-------------- + +Total time ... 0.4 sec +Sum of individual times ... 0.2 sec ( 40.0%) + +Calculation of AO operators +Calculation of MO transformed quantities +Configuration interaction steps + CI-setup phase ... 0.2 sec ( 40.0%) +Orbital improvement steps + +Maximum memory used throughout the entire CASSCF-calculation: 37.6 MB + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -75.899507646012 +------------------------- -------------------- + + *** OPTIMIZATION RUN DONE *** + + +Storing optimized geometry in ho-h_cas_aDZ_scanSA.014.xyz ... done +Storing optimized geometry and energy in ho-h_cas_aDZ_scanSA.xyzall ... done +Storing actual gbw-file in ho-h_cas_aDZ_scanSA.014.gbw ... done + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +------------------------------------------------------------------------------ + ORCA PROPERTY CALCULATIONS +------------------------------------------------------------------------------ + +GBWName ... ho-h_cas_aDZ_scanSA.gbw +Number of atoms ... 3 +Number of basis functions ... 47 +Max core memory ... 2000 MB + +Electric properties: +Dipole moment ... YES +Quadrupole moment ... NO +Static polarizability (Dipole/Dipole) ... NO +Static polarizability (Dipole/Quad.) ... NO +Static polarizability (Quad./Quad.) ... NO +Static polarizability (Velocity) ... NO + +Atomic electric properties: +Dipole moment ... NO +Quadrupole moment ... NO +Static polarizability ... NO + +Choice of electric origin ... Center of mass +Position of electric origin ... -0.303479 -1.616020 -0.008039 + +General magnetic properties: +Magnetizability ... NO + +EPR properties: +g-Tensor (aka g-matrix) ... NO +Zero-Field splitting spin-orbit ... NO +Zero-field splitting spin-spin ... NO +Hyperfine couplings ... NO ( 0 nuclei) +Quadrupole couplings ... NO ( 0 nuclei) +Contact density ... NO ( 0 nuclei) + +NMR properties: +Chemical shifts ... NO ( 0 nuclei) +Spin-rotation constants ... NO ( 0 nuclei) +Spin-spin couplings ... NO ( 0 nuclei, 0 pairs) + +Choice of magnetic origin ... GIAO +Position of magnetic origin ... 0.000000 0.000000 0.000000 + +Properties with geometric perturbations: +SCF Hessian ... NO +IR spectrum ... NO +VCD spectrum ... NO +X-ray spectroscopy properties: +SCF XES/XAS/RIXS spectra ... NO + + +------------- +DIPOLE MOMENT +------------- + +Method : CASSCF +Type of density : Electron Density +Level : Unrelaxed density +State : -1 +Multiplicity : -1 +Irrep : 0 +Energy : -75.8995076460121254 Eh +Relativity type : +Basis : AO + X Y Z +Electronic contribution: -0.045049145 -1.558610999 -0.000000000 +Nuclear contribution : 0.691397471 1.062969221 0.000000000 + ----------------------------------------- +Total Dipole Moment : 0.646348327 -0.495641778 0.000000000 + ----------------------------------------- +Magnitude (a.u.) : 0.814510241 +Magnitude (Debye) : 2.070320501 + + + +-------------------- +Rotational spectrum +-------------------- + +Rotational constants in cm-1: 19.781485 9.737077 6.525177 +Rotational constants in MHz : 593033.998582 291910.216980 195619.882201 + +Dipole components along the rotational axes: +x,y,z [a.u.] : 0.690309 -0.432320 0.000000 +x,y,z [Debye]: 1.754626 -1.098870 0.000000 + + + +Dipole moment calculation done in 0.1 sec + +Maximum memory used throughout the entire PROP-calculation: 14.4 MB + + ************************************************************* + * RELAXED SURFACE SCAN STEP 15 * + * * + * Bond ( 2, 0) : 1.10666667 * + ************************************************************* + +Geometry optimization settings: +Update method Update .... BFGS +Choice of coordinates CoordSys .... (2022) Redundant Internals +Initial Hessian InHess .... Almloef's Model +Max. no of cycles MaxIter .... 50 + +Convergence Tolerances: +Energy Change TolE .... 5.0000e-06 Eh +Max. Gradient TolMAXG .... 3.0000e-04 Eh/bohr +RMS Gradient TolRMSG .... 1.0000e-04 Eh/bohr +Max. Displacement TolMAXD .... 4.0000e-03 bohr +RMS Displacement TolRMSD .... 2.0000e-03 bohr +Strict Convergence .... False + +------------------------------------------------------------------------------ + ORCA OPTIMIZATION COORDINATE SETUP +------------------------------------------------------------------------------ + +The optimization will be done in redundant internal coordinates (2022) +Making redundant internal coordinates ... (2022 redundants) done +Evaluating the initial hessian ... (Almloef) done +Evaluating the coordinates ... done +Calculating the B-matrix .... done +Calculating the G-matrix .... done +Diagonalizing the G-matrix .... done +Will constrain atom 0 coordinate 3 +Will constrain atom 1 coordinate 3 +Will constrain atom 2 coordinate 3 +The first mode is .... 0 +The number of degrees of freedom .... 3 +Storing new coordinates .... done + + ----------------------------------------------------------------- + Redundant Internal Coordinates + + + ----------------------------------------------------------------- + Definition Initial Value Approx d2E/dq + ----------------------------------------------------------------- + 1. B(H 1,O 0) 0.9845 0.476314 + 2. B(H 2,O 0) 1.1067 0.141986 C + 3. A(H 1,O 0,H 2) 97.8990 0.259152 + ----------------------------------------------------------------- + +Number of atoms .... 3 +Number of degrees of freedom .... 3 + + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 1 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + O -0.230071 -0.848156 -0.004254 + H 0.752451 -0.910042 -0.004254 + H -0.312948 0.255403 -0.004254 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 O 8.0000 0 15.999 -0.434772 -1.602783 -0.008039 + 1 H 1.0000 0 1.008 1.421927 -1.719731 -0.008039 + 2 H 1.0000 0 1.008 -0.591387 0.482641 -0.008039 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + H 1 0 0 0.983863674036 0.00000000 0.00000000 + H 1 2 0 1.313333302768 98.27614349 0.00000000 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + H 1 0 0 1.859232897042 0.00000000 0.00000000 + H 1 2 0 2.481840264789 98.27614349 0.00000000 + +--------------------- +BASIS SET INFORMATION +--------------------- +There are 2 groups of distinct atoms + + Group 1 Type O : 18s5p2d contracted to 4s3p2d pattern {8811/311/11} + Group 2 Type H : 5s2p contracted to 3s2p pattern {311/11} + +Atom 0O basis set group => 1 +Atom 1H basis set group => 2 +Atom 2H basis set group => 2 + +------------------------- +BASIS SET IN INPUT FORMAT +------------------------- + + # Basis set for element : H + NewGTO H + S 3 + 1 13.0100000000 0.0334987264 + 2 1.9620000000 0.2348008012 + 3 0.4446000000 0.8136829579 + S 1 + 1 0.1220000000 1.0000000000 + S 1 + 1 0.0297400000 1.0000000000 + P 1 + 1 0.7270000000 1.0000000000 + P 1 + 1 0.1410000000 1.0000000000 + end; + + # Basis set for element : O + NewGTO O + S 8 + 1 11720.0000000000 0.0007096459 + 2 1759.0000000000 0.0054672723 + 3 400.8000000000 0.0278231186 + 4 113.7000000000 0.1047477397 + 5 37.0300000000 0.2829208464 + 6 13.2700000000 0.4484952387 + 7 5.0250000000 0.2708168852 + 8 1.0130000000 0.0154502916 + S 8 + 1 11720.0000000000 -0.0003144434 + 2 1759.0000000000 -0.0024821377 + 3 400.8000000000 -0.0123163554 + 4 113.7000000000 -0.0505389173 + 5 37.0300000000 -0.1393849033 + 6 13.2700000000 -0.3250774948 + 7 5.0250000000 -0.2298483076 + 8 1.0130000000 1.0953793468 + S 1 + 1 0.3023000000 1.0000000000 + S 1 + 1 0.0789600000 1.0000000000 + P 3 + 1 17.7000000000 0.0626791663 + 2 3.8540000000 0.3335365659 + 3 1.0460000000 0.7412396416 + P 1 + 1 0.2753000000 1.0000000000 + P 1 + 1 0.0685600000 1.0000000000 + D 1 + 1 1.1850000000 1.0000000000 + D 1 + 1 0.3320000000 1.0000000000 + end; + + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA STARTUP CALCULATIONS +------------------------------------------------------------------------------ +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021, v3 2022-2024 +------------------------------------------------------------------------------ + + +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 3 +Number of basis functions ... 47 +Number of shells ... 25 +Maximum angular momentum ... 2 +Integral batch strategy ... SHARK/LIBINT Hybrid +RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) +Printlevel ... 1 +Contraction scheme used ... PARTIAL GENERAL contraction +Prescreening option ... SCHWARTZ + Thresh ... 2.500e-11 + Tcut ... 2.500e-12 + Tpresel ... 2.500e-12 +Coulomb Range Separation ... NOT USED +Exchange Range Separation ... NOT USED +Multipole approximations ... NOT USED +Finite Nucleus Model ... NOT USED +CABS basis ... NOT available +Auxiliary Coulomb fitting basis ... NOT available +Auxiliary J/K fitting basis ... NOT available +Auxiliary Correlation fitting basis ... NOT available +Auxiliary 'external' fitting basis ... NOT available + +Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 25 +Save PGC pre-screening integrals ... done ( 0.0 sec) Dimension = 25 +Calculate PGC overlap integrals ... done ( 0.0 sec) Dimension = 19 +Calculating pre-screening integrals (ORCA) ... done ( 0.1 sec) Dimension = 19 +Check shell pair data ... done ( 0.0 sec) +Shell pair information +Shell pair cut-off parameter TPreSel ... 2.5e-12 +Total number of shell pairs ... 325 +Shell pairs after pre-screening ... 325 +Total number of primitive shell pairs ... 505 +Primitive shell pairs kept ... 493 + la=0 lb=0: 136 shell pairs + la=1 lb=0: 112 shell pairs + la=1 lb=1: 28 shell pairs + la=2 lb=0: 32 shell pairs + la=2 lb=1: 14 shell pairs + la=2 lb=2: 3 shell pairs + +Calculating one electron integrals ... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 8.460705467988 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 3.019e-03 +Time for diagonalization ... 0.000 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.001 sec +Total time needed ... 0.005 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit +Diffuse basis detected: some atoms will have their outermost + angular grid increased by 1. + +Total number of grid points ... 13553 +Total number of batches ... 214 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4518 + +--------------------- +SHARK GRID GENERATION +--------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit +Diffuse basis detected: some atoms will have their outermost + angular grid increased by 1. +Steep s-basis detected: some atoms will have their radial + grid points doubled. + +Total number of grid points ... 20097 +Total number of batches ... 316 +Average number of points per batch ... 63 +Average number of grid points per atom ... 6699 +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 0.3 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 11.4 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + ORCA GUESS + Start orbitals & Density for SCF / CASSCF +------------------------------------------------------------------------------- + +------------ +SCF SETTINGS +------------ +Hamiltonian: + Ab initio Hamiltonian Method .... Hartree-Fock(GTOs) + + +General Settings: + Integral files IntName .... ho-h_cas_aDZ_scanSA + Hartree-Fock type HFTyp .... CASSCF + Total Charge Charge .... 0 + Multiplicity Mult .... 1 + Number of Electrons NEL .... 10 + Basis Dimension Dim .... 41 + Nuclear Repulsion ENuc .... 8.4607054680 Eh + +--------------------- +INITIAL GUESS: MOREAD +--------------------- +Guess MOs are being read from file: ho-h_cas_aDZ_scanSA.gbw +Input Geometry matches current geometry (good) +Input basis set matches current basis set (good) +Occupation numbers will be reassigned to an Aufbau configuration +MOs were renormalized +Gram-Schmidt orthogonalization of all MOs with pivot on actives + ------------------ + INITIAL GUESS DONE ( 0.0 sec) + ------------------ + **** ENERGY FILE WAS UPDATED (ho-h_cas_aDZ_scanSA.en.tmp) **** +Finished Guess after 0.3 sec +Maximum memory used throughout the entire GUESS-calculation: 3.6 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + ORCA-CASSCF +------------------------------------------------------------------------------- + +Setting up the integral package ... Building the CAS space ... done (35 configurations for Mult=3) +Building the CAS space ... done (45 configurations for Mult=1) + +SYSTEM-SPECIFIC SETTINGS: +Number of active electrons ... 6 +Number of active orbitals ... 5 +Total number of electrons ... 10 +Total number of orbitals ... 41 + +Determined orbital ranges: + Internal 0 - 1 ( 2 orbitals) + Active 2 - 6 ( 5 orbitals) + External 7 - 40 ( 34 orbitals) +Number of rotation parameters ... 248 + +CI-STEP: +CI strategy ... General CI +Number of multiplicity blocks ... 2 +BLOCK 0 WEIGHT= 0.5000 + Multiplicity ... 3 + #(Configurations) ... 35 + #(CSFs) ... 45 + #(Roots) ... 1 + ROOT=0 WEIGHT= 0.500000 + +BLOCK 1 WEIGHT= 0.5000 + Multiplicity ... 1 + #(Configurations) ... 45 + #(CSFs) ... 50 + #(Roots) ... 2 + ROOT=0 WEIGHT= 0.250000 + ROOT=1 WEIGHT= 0.250000 + + PrintLevel ... 1 + N(GuessMat) ... 2048 + MaxDim(CI) ... 10 + MaxIter(CI) ... 64 + Energy Tolerance CI ... 2.50e-09 + Residual Tolerance CI ... 2.50e-09 + Shift(CI) ... 1.00e-04 + +INTEGRAL-TRANSFORMATION-STEP: + Algorithm ... EXACT + +ORBITAL-IMPROVEMENT-STEP: + Algorithm ... SuperCI(PT) + Default Parametrization ... CAYLEY + Act-Act rotations ... depends on algorithm used + + Note: SuperCI(PT) will ignore FreezeIE, FreezeAct and FreezeGrad. In general Default settings are encouraged. + In conjunction with ShiftUp, ShiftDn or GradScaling the performance of SuperCI(PT) is less optimal. + + MaxRot ... 2.00e-01 + Max. no of vectors (DIIS) ... 15 + DThresh (cut-off) metric ... 1.00e-06 + Switch step at gradient ... 3.00e-02 + Switch step at iteration ... 50 + Switch step to ... SuperCI(PT) + +SCF-SETTINGS: + Incremental ... on + RIJCOSX approximation ... off + RI-JK approximation ... off + AO integral handling ... DIRECT + Integral Neglect Thresh ... 2.50e-11 + Primitive cutoff TCut ... 2.50e-12 + Energy convergence tolerance ... 2.50e-08 + Orbital gradient convergence ... 2.50e-04 + Max. number of iterations ... 75 + + +FINAL ORBITALS: + Active Orbitals ... natural + Internal Orbitals ... canonical + External Orbitals ... canonical + +------------------ +CAS-SCF ITERATIONS +------------------ + + +MACRO-ITERATION 1: + --- Inactive Energy E0 = -63.16360424 Eh +CI-ITERATION 0: + -75.799903288 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -76.021792072 0.000000000000 ( 0.00) + -75.779129491 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + + <<<<<<<<<<<<<<<<<>>>>>>>>>>>>>>>>> + +BLOCK 0 MULT= 3 NROOTS= 1 +ROOT 0: E= -75.7999032881 Eh + 0.97722 [ 34]: 22110 + 0.00896 [ 3]: 02112 + 0.00411 [ 29]: 21120 + 0.00278 [ 18]: 12111 + +BLOCK 1 MULT= 1 NROOTS= 2 +ROOT 0: E= -76.0217920718 Eh + 0.90586 [ 44]: 22200 + 0.05781 [ 38]: 21210 + 0.01018 [ 31]: 20220 + 0.00864 [ 25]: 12210 + 0.00830 [ 7]: 02202 +ROOT 1: E= -75.7791294914 Eh 6.603 eV 53258.3 cm**-1 + 0.97324 [ 43]: 22110 + 0.01172 [ 36]: 21120 + 0.00898 [ 5]: 02112 + + <<<<<<<<<<<<<<<<<>>>>>>>>>>>>>>>>> + + E(CAS)= -75.850182035 Eh DE= 0.000000e+00 + --- Energy gap subspaces: Ext-Act = -0.572 Act-Int = 0.380 + N(occ)= 1.97324 1.97053 1.24975 0.77941 0.02706 + ||g|| = 9.241556e-01 Max(G)= -7.812473e-01 Rot=5,0 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.139023057 Max(X)(3,1) = -0.074197630 + --- SFit(Active Orbitals) + +MACRO-ITERATION 2: + --- Inactive Energy E0 = -63.20491733 Eh +CI-ITERATION 0: + -75.832938046 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -76.044432505 0.000000000000 ( 0.00) + -75.811451957 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.880440139 Eh DE= -3.025810e-02 + --- Energy gap subspaces: Ext-Act = -0.564 Act-Int = 0.414 + N(occ)= 1.97548 1.97228 1.24975 0.77410 0.02839 + ||g|| = 1.314395e-01 Max(G)= -6.540294e-02 Rot=5,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.066719859 Max(X)(8,5) = 0.036208188 + --- SFit(Active Orbitals) + +MACRO-ITERATION 3: + --- Inactive Energy E0 = -63.18062119 Eh +CI-ITERATION 0: + -75.838743301 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -76.043445520 0.000000000000 ( 0.00) + -75.817698645 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.884657692 Eh DE= -4.217553e-03 + --- Energy gap subspaces: Ext-Act = -0.552 Act-Int = 0.412 + N(occ)= 1.97583 1.97439 1.24976 0.76970 0.03032 + ||g|| = 5.327999e-02 Max(G)= -2.045359e-02 Rot=5,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.046459345 Max(X)(8,5) = 0.023365782 + --- SFit(Active Orbitals) + +MACRO-ITERATION 4: + --- Inactive Energy E0 = -63.13277534 Eh +CI-ITERATION 0: + -75.842969878 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -76.038257454 0.000000000000 ( 0.00) + -75.823212103 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.886852328 Eh DE= -2.194637e-03 + --- Energy gap subspaces: Ext-Act = -0.538 Act-Int = 0.389 + N(occ)= 1.97609 1.97739 1.24976 0.76211 0.03465 + ||g|| = 2.222221e-02 Max(G)= -6.148447e-03 Rot=8,0 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.016928316 Max(X)(7,5) = 0.007751546 + --- SFit(Active Orbitals) + +MACRO-ITERATION 5: + --- Inactive Energy E0 = -63.12885071 Eh +CI-ITERATION 0: + -75.843669094 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -76.036943831 0.000000000000 ( 0.00) + -75.824311186 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.887148301 Eh DE= -2.959729e-04 + --- Energy gap subspaces: Ext-Act = -0.532 Act-Int = 0.389 + N(occ)= 1.97613 1.97846 1.24977 0.75835 0.03729 + ||g|| = 1.091329e-02 Max(G)= 3.916877e-03 Rot=16,5 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.010647420 Max(X)(7,5) = 0.005746828 + --- SFit(Active Orbitals) + +MACRO-ITERATION 6: + --- Inactive Energy E0 = -63.13874588 Eh +CI-ITERATION 0: + -75.843949070 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -76.036564656 0.000000000000 ( 0.00) + -75.824647086 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.887277470 Eh DE= -1.291691e-04 + --- Energy gap subspaces: Ext-Act = -0.523 Act-Int = 0.395 + N(occ)= 1.97613 1.97895 1.24977 0.75497 0.04017 + ||g|| = 6.320570e-03 Max(G)= 2.098006e-03 Rot=8,0 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.006432850 Max(X)(7,5) = 0.002586777 + --- SFit(Active Orbitals) + +MACRO-ITERATION 7: + --- Inactive Energy E0 = -63.14735841 Eh +CI-ITERATION 0: + -75.844078758 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -76.036312931 0.000000000000 ( 0.00) + -75.824771564 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.887310502 Eh DE= -3.303194e-05 + --- Energy gap subspaces: Ext-Act = -0.517 Act-Int = 0.402 + N(occ)= 1.97615 1.97906 1.24977 0.75294 0.04208 + ||g|| = 2.989729e-03 Max(G)= -1.026842e-03 Rot=8,0 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.003765369 Max(X)(18,6) = -0.001739333 + --- SFit(Active Orbitals) + +MACRO-ITERATION 8: + --- Inactive Energy E0 = -63.15246125 Eh +CI-ITERATION 0: + -75.844065846 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -76.036374469 0.000000000000 ( 0.00) + -75.824769799 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.887318990 Eh DE= -8.487783e-06 + --- Energy gap subspaces: Ext-Act = -0.510 Act-Int = 0.406 + N(occ)= 1.97620 1.97904 1.24977 0.75150 0.04349 + ||g|| = 1.055404e-03 Max(G)= 2.972901e-04 Rot=18,0 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.001600028 Max(X)(18,6) = -0.000763452 + --- SFit(Active Orbitals) + +MACRO-ITERATION 9: + --- Inactive Energy E0 = -63.15416990 Eh +CI-ITERATION 0: + -75.844058336 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -76.036389818 0.000000000000 ( 0.00) + -75.824771232 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.887319431 Eh DE= -4.403861e-07 + --- Energy gap subspaces: Ext-Act = -0.507 Act-Int = 0.407 + N(occ)= 1.97623 1.97901 1.24977 0.75109 0.04391 + ||g|| = 6.800216e-04 Max(G)= 2.198476e-04 Rot=8,0 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.000509968 Max(X)(7,5) = -0.000288980 + --- SFit(Active Orbitals) + +MACRO-ITERATION 10: + --- Inactive Energy E0 = -63.15410059 Eh +CI-ITERATION 0: + -75.844047510 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -76.036428144 0.000000000000 ( 0.00) + -75.824755531 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.887319674 Eh DE= -2.434414e-07 + --- Energy gap subspaces: Ext-Act = -0.508 Act-Int = 0.407 + N(occ)= 1.97623 1.97898 1.24977 0.75131 0.04371 + ||g|| = 1.652819e-04 Max(G)= -5.296620e-05 Rot=6,1 + ---- THE CAS-SCF GRADIENT HAS CONVERGED ---- + --- FINALIZING ORBITALS --- + ---- DOING ONE FINAL ITERATION FOR PRINTING ---- + --- Canonicalize Internal Space + --- Canonicalize External Space + +MACRO-ITERATION 11: + --- Inactive Energy E0 = -63.15410059 Eh + --- All densities will be recomputed +CI-ITERATION 0: + -75.844047510 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -76.036428144 0.000000000000 ( 0.00) + -75.824755531 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.887319674 Eh DE= -9.805490e-13 + --- Energy gap subspaces: Ext-Act = -0.530 Act-Int = 0.468 + N(occ)= 1.98218 1.97402 1.24977 0.76784 0.02619 + ||g|| = 1.652819e-04 Max(G)= 5.546142e-05 Rot=25,3 +-------------- +CASSCF RESULTS +-------------- + +Final CASSCF energy : -75.887319674 Eh -2064.9990 eV + +---------------- +ORBITAL ENERGIES +---------------- + + NO OCC E(Eh) E(eV) + 0 2.0000 -20.727746 -564.0307 + 1 2.0000 -1.282051 -34.8864 + 2 1.9822 -0.811185 -22.0735 + 3 1.9740 -0.814291 -22.1580 + 4 1.2498 -0.415542 -11.3075 + 5 0.7678 -0.005391 -0.1467 + 6 0.0262 0.591987 16.1088 + 7 0.0000 0.061614 1.6766 + 8 0.0000 0.118287 3.2188 + 9 0.0000 0.167103 4.5471 + 10 0.0000 0.174497 4.7483 + 11 0.0000 0.217867 5.9285 + 12 0.0000 0.294746 8.0204 + 13 0.0000 0.341603 9.2955 + 14 0.0000 0.363362 9.8876 + 15 0.0000 0.389591 10.6013 + 16 0.0000 0.457457 12.4480 + 17 0.0000 0.528724 14.3873 + 18 0.0000 0.581559 15.8250 + 19 0.0000 0.705043 19.1852 + 20 0.0000 0.861429 23.4407 + 21 0.0000 1.032376 28.0924 + 22 0.0000 1.056134 28.7389 + 23 0.0000 1.064515 28.9669 + 24 0.0000 1.147472 31.2243 + 25 0.0000 1.277077 34.7510 + 26 0.0000 1.358185 36.9581 + 27 0.0000 1.481742 40.3202 + 28 0.0000 1.897880 51.6439 + 29 0.0000 1.900058 51.7032 + 30 0.0000 2.022535 55.0360 + 31 0.0000 2.181671 59.3663 + 32 0.0000 2.204941 59.9995 + 33 0.0000 2.379360 64.7457 + 34 0.0000 2.602977 70.8306 + 35 0.0000 2.926317 79.6291 + 36 0.0000 3.536199 96.2249 + 37 0.0000 3.556036 96.7647 + 38 0.0000 3.567522 97.0772 + 39 0.0000 3.752856 102.1204 + 40 0.0000 4.048064 110.1534 + + +--------------------------------------------- +CAS-SCF STATES FOR BLOCK 0 MULT= 3 NROOTS= 1 +--------------------------------------------- + +ROOT 0: E= -75.8440475103 Eh + 0.98153 [ 34]: 22110 + 0.00824 [ 22]: 20112 + 0.00308 [ 19]: 12120 + + +--------------------------------------------- +CAS-SCF STATES FOR BLOCK 1 MULT= 1 NROOTS= 2 +--------------------------------------------- + +ROOT 0: E= -76.0364281439 Eh + 0.93914 [ 44]: 22200 + 0.02840 [ 25]: 12210 + 0.00929 [ 37]: 21201 + 0.00712 [ 29]: 20202 + 0.00478 [ 38]: 21210 + 0.00410 [ 9]: 02220 + 0.00373 [ 17]: 11211 +ROOT 1: E= -75.8247555313 Eh 5.760 eV 46456.8 cm**-1 + 0.97497 [ 43]: 22110 + 0.00977 [ 23]: 12120 + 0.00837 [ 27]: 20112 + 0.00285 [ 35]: 21111 + + +----------------------------- +SA-CASSCF TRANSITION ENERGIES +------------------------------ + +LOWEST ROOT (ROOT 0 ,MULT 1) = -76.036428144 Eh -2069.056 eV + +STATE ROOT MULT DE/a.u. DE/eV DE/cm**-1 + 1: 0 3 0.192381 5.235 42222.7 + 2: 1 1 0.211673 5.760 46456.8 + + +-------------- +DENSITY MATRIX +-------------- + + 0 1 2 3 4 + 0 1.982183 -0.000000 0.000000 -0.000000 -0.000000 + 1 -0.000000 1.974019 0.000000 -0.000000 -0.000000 + 2 0.000000 0.000000 1.249770 0.000000 -0.000000 + 3 -0.000000 -0.000000 0.000000 0.767840 -0.000000 + 4 -0.000000 -0.000000 -0.000000 -0.000000 0.026189 +Trace of the electron density: 6.000000 +Extracting Spin-Density from 2-RDM (MULT=3) ... done +Extracting Spin-Density from 2-RDM (MULT=1) ... done + +------------------- +SPIN-DENSITY MATRIX +------------------- + + 0 1 2 3 4 + 0 0.002520 0.001062 -0.000000 0.027133 -0.013991 + 1 0.001062 0.000388 -0.000000 0.015692 0.008754 + 2 -0.000000 -0.000000 0.499203 0.000000 0.000000 + 3 0.027133 0.015692 0.000000 0.496467 0.003811 + 4 -0.013991 0.008754 0.000000 0.003811 0.001422 +Trace of the spin density: 1.000000 + +----------------- +ENERGY COMPONENTS +----------------- + +One electron energy : -120.327249083 Eh -3274.2709 eV +Two electron energy : 35.979223941 Eh 979.0445 eV +Nuclear repulsion energy : 8.460705468 Eh 230.2275 eV + ---------------- + -75.887319674 + +Kinetic energy : 75.901845897 Eh 2065.3942 eV +Potential energy : -151.789165571 Eh -4130.3932 eV +Virial ratio : -1.999808618 + ---------------- + -75.887319674 + +Core energy : -63.154100588 Eh -1718.5104 eV + + +---------------------------- +LOEWDIN ORBITAL-COMPOSITIONS +---------------------------- + + 0 1 2 3 4 5 + -20.72775 -1.28205 -0.81119 -0.81429 -0.41554 -0.00539 + 2.00000 2.00000 1.98218 1.97402 1.24977 0.76784 + -------- -------- -------- -------- -------- -------- + 0 O s 99.3 67.3 1.3 1.0 0.0 12.5 + 0 O pz 0.0 0.0 0.0 0.0 91.3 0.0 + 0 O px 0.0 7.5 15.6 48.5 0.0 0.8 + 0 O py 0.0 2.3 53.5 16.8 0.0 13.6 + 0 O dz2 0.0 0.0 0.3 0.1 0.0 1.0 + 0 O dx2y2 0.0 0.0 0.1 1.6 0.0 1.2 + 1 H s 0.1 3.7 5.7 21.0 0.0 15.5 + 1 H pz 0.0 0.0 0.0 0.0 5.2 0.0 + 1 H px 0.4 8.0 0.5 2.3 0.0 1.6 + 1 H py 0.0 0.1 3.9 1.0 0.0 0.8 + 2 H s 0.0 4.1 16.2 4.8 0.0 38.6 + 2 H pz 0.0 0.0 0.0 0.0 3.4 0.0 + 2 H px 0.0 0.2 0.9 2.0 0.0 0.1 + 2 H py 0.2 6.8 2.0 0.9 0.0 14.4 + + 6 7 8 9 10 11 + 0.59199 0.06161 0.11829 0.16710 0.17450 0.21787 + 0.02619 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 O s 3.3 0.6 7.6 0.0 12.6 0.1 + 0 O pz 0.0 0.0 0.0 92.4 0.0 0.0 + 0 O px 39.5 2.6 13.4 0.0 31.2 38.9 + 0 O py 5.1 8.9 7.4 0.0 35.4 31.6 + 0 O dz2 1.0 0.0 0.0 0.0 1.2 0.0 + 0 O dxz 0.0 0.0 0.0 0.1 0.0 0.0 + 0 O dyz 0.0 0.0 0.0 0.2 0.0 0.0 + 0 O dx2y2 7.9 0.1 0.7 0.0 0.2 5.0 + 1 H s 29.2 75.8 4.7 0.0 3.8 6.3 + 1 H pz 0.0 0.0 0.0 4.0 0.0 0.0 + 1 H px 8.8 1.3 0.1 0.0 0.9 1.6 + 1 H py 0.2 0.3 0.7 0.0 1.7 4.8 + 2 H s 2.0 9.4 62.7 0.0 10.8 6.3 + 2 H pz 0.0 0.0 0.0 3.2 0.0 0.0 + 2 H px 1.0 0.0 0.6 0.0 1.3 3.5 + 2 H py 1.9 0.9 2.1 0.0 0.8 1.8 + + 12 13 14 15 16 17 + 0.29475 0.34160 0.36336 0.38959 0.45746 0.52872 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 O s 52.7 7.6 0.0 0.0 2.9 0.3 + 0 O pz 0.0 0.0 1.1 10.3 0.0 0.0 + 0 O px 1.6 3.5 0.0 0.0 3.8 5.5 + 0 O py 2.1 5.4 0.0 0.0 2.8 4.8 + 0 O dz2 6.8 1.5 0.0 0.0 0.6 0.0 + 0 O dxz 0.0 0.0 6.9 2.6 0.0 0.0 + 0 O dyz 0.0 0.0 2.1 6.7 0.0 0.0 + 0 O dx2y2 0.2 0.1 0.0 0.0 0.2 0.5 + 0 O dxy 2.1 6.3 0.0 0.0 0.2 0.0 + 1 H s 2.3 0.2 0.0 0.0 4.1 0.9 + 1 H pz 0.0 0.0 65.0 19.0 0.0 0.0 + 1 H px 0.7 0.2 0.0 0.0 77.4 3.6 + 1 H py 6.3 35.7 0.0 0.0 2.2 39.2 + 2 H s 9.6 0.5 0.0 0.0 1.1 0.5 + 2 H pz 0.0 0.0 24.9 61.4 0.0 0.0 + 2 H px 5.7 35.6 0.0 0.0 0.7 44.5 + 2 H py 9.8 3.3 0.0 0.0 3.8 0.1 + + 18 19 20 21 22 23 + 0.58156 0.70504 0.86143 1.03238 1.05613 1.06451 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 O s 13.5 0.6 4.3 0.0 0.7 0.0 + 0 O pz 0.0 0.0 0.0 7.6 0.0 0.1 + 0 O px 0.2 4.5 0.3 0.0 2.0 0.0 + 0 O py 7.8 3.5 1.4 0.0 1.9 0.0 + 0 O dz2 0.3 0.6 35.8 0.0 9.5 0.0 + 0 O dxz 0.0 0.0 0.0 38.0 0.0 43.3 + 0 O dyz 0.0 0.0 0.0 43.9 0.0 40.3 + 0 O dx2y2 2.1 12.4 2.3 0.0 0.0 0.0 + 0 O dxy 0.6 0.0 0.4 0.0 61.9 0.0 + 1 H s 0.3 50.5 18.1 0.0 0.9 0.0 + 1 H pz 0.0 0.0 0.0 5.4 0.0 8.9 + 1 H px 3.3 0.2 0.1 0.0 0.5 0.0 + 1 H py 0.4 0.0 0.8 0.0 11.6 0.0 + 2 H s 7.3 27.5 35.9 0.0 1.2 0.0 + 2 H pz 0.0 0.0 0.0 5.1 0.0 7.5 + 2 H px 0.6 0.1 0.5 0.0 9.4 0.0 + 2 H py 63.5 0.1 0.1 0.0 0.5 0.0 + + 24 25 26 27 28 29 + 1.14747 1.27708 1.35819 1.48174 1.89788 1.90006 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 O s 1.4 0.8 0.0 15.8 0.0 0.0 + 0 O pz 0.0 0.0 90.4 0.0 0.1 0.0 + 0 O px 12.3 12.7 0.0 20.3 0.0 2.0 + 0 O py 8.5 10.5 0.0 32.4 0.0 5.0 + 0 O dz2 30.1 1.5 0.0 8.3 0.0 0.0 + 0 O dxz 0.0 0.0 1.8 0.0 4.9 0.0 + 0 O dyz 0.0 0.0 1.2 0.0 4.5 0.0 + 0 O dx2y2 4.2 43.7 0.0 1.8 0.0 3.5 + 0 O dxy 10.5 0.7 0.0 1.7 0.0 0.0 + 1 H s 15.2 4.1 0.0 7.7 0.0 1.8 + 1 H pz 0.0 0.0 3.1 0.0 39.5 0.0 + 1 H px 2.4 0.6 0.0 1.7 0.0 3.8 + 1 H py 0.8 0.7 0.0 3.4 0.0 37.6 + 2 H s 10.1 20.9 0.0 2.7 0.0 1.4 + 2 H pz 0.0 0.0 3.5 0.0 50.9 0.0 + 2 H px 2.3 1.0 0.0 4.0 0.0 41.7 + 2 H py 2.1 2.9 0.0 0.3 0.0 3.2 + + 30 31 32 33 34 35 + 2.02253 2.18167 2.20494 2.37936 2.60298 2.92632 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 O s 0.0 13.0 3.4 19.2 0.3 45.8 + 0 O pz 6.3 0.0 0.0 0.0 0.0 0.0 + 0 O px 0.0 5.5 0.7 6.3 12.9 2.9 + 0 O py 0.0 7.4 6.9 1.1 14.4 6.1 + 0 O dz2 0.0 0.3 0.4 1.4 0.7 24.1 + 0 O dxz 4.8 0.0 0.0 0.0 0.0 0.0 + 0 O dyz 2.6 0.0 0.0 0.0 0.0 0.0 + 0 O dx2y2 0.0 2.6 1.7 0.4 32.2 0.2 + 0 O dxy 0.0 4.3 12.4 1.2 0.3 0.4 + 1 H s 0.0 1.2 0.6 0.3 13.1 4.2 + 1 H pz 47.5 0.0 0.0 0.0 0.0 0.0 + 1 H px 0.0 4.6 4.8 53.9 6.7 1.4 + 1 H py 0.0 1.6 39.6 0.0 2.7 2.0 + 2 H s 0.0 0.4 0.6 1.8 11.4 7.3 + 2 H pz 38.8 0.0 0.0 0.0 0.0 0.0 + 2 H px 0.0 25.8 10.0 4.6 1.6 1.5 + 2 H py 0.0 33.3 18.8 9.8 3.9 4.0 + + 36 37 38 39 40 + 3.53620 3.55604 3.56752 3.75286 4.04806 + 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- + 0 O s 0.0 0.0 0.5 9.2 2.4 + 0 O pz 0.2 0.1 0.0 0.0 0.0 + 0 O px 0.0 0.0 0.1 0.6 4.5 + 0 O py 0.0 0.0 0.1 1.8 1.3 + 0 O dz2 0.0 0.0 7.7 62.5 4.2 + 0 O dxz 10.9 86.7 0.0 0.0 0.0 + 0 O dyz 87.6 11.0 0.0 0.0 0.0 + 0 O dx2y2 0.0 0.0 0.0 7.2 67.9 + 0 O dxy 0.0 0.0 89.2 7.2 0.3 + 1 H s 0.0 0.0 0.0 1.4 7.4 + 1 H pz 0.2 2.1 0.0 0.0 0.0 + 1 H px 0.0 0.0 0.0 1.0 7.6 + 1 H py 0.0 0.0 1.6 0.0 0.0 + 2 H s 0.0 0.0 0.1 3.2 1.3 + 2 H pz 1.1 0.2 0.0 0.0 0.0 + 2 H px 0.0 0.0 0.6 0.1 0.0 + 2 H py 0.0 0.0 0.0 5.9 3.0 + +---------------------------- +LOEWDIN REDUCED ACTIVE MOs +---------------------------- + + 0 1 2 3 4 5 + -20.72775 -1.28205 -0.81119 -0.81429 -0.41554 -0.00539 + 2.00000 2.00000 1.98218 1.97402 1.24977 0.76784 + -------- -------- -------- -------- -------- -------- + 0 O s 99.3 67.3 1.3 1.0 0.0 12.5 + 0 O pz 0.0 0.0 0.0 0.0 91.3 0.0 + 0 O px 0.0 7.5 15.6 48.5 0.0 0.8 + 0 O py 0.0 2.3 53.5 16.8 0.0 13.6 + 1 H s 0.1 3.7 5.7 21.0 0.0 15.5 + 1 H pz 0.0 0.0 0.0 0.0 5.2 0.0 + 1 H px 0.4 8.0 0.5 2.3 0.0 1.6 + 2 H s 0.0 4.1 16.2 4.8 0.0 38.6 + 2 H py 0.2 6.8 2.0 0.9 0.0 14.4 + + 6 7 8 9 10 11 + 0.59199 0.06161 0.11829 0.16710 0.17450 0.21787 + 0.02619 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 O s 3.3 0.6 7.6 0.0 12.6 0.1 + 0 O pz 0.0 0.0 0.0 92.4 0.0 0.0 + 0 O px 39.5 2.6 13.4 0.0 31.2 38.9 + 0 O py 5.1 8.9 7.4 0.0 35.4 31.6 + 0 O dx2y2 7.9 0.1 0.7 0.0 0.2 5.0 + 1 H s 29.2 75.8 4.7 0.0 3.8 6.3 + 1 H px 8.8 1.3 0.1 0.0 0.9 1.6 + 2 H s 2.0 9.4 62.7 0.0 10.8 6.3 + +------------------------------------------------------------------------------ + ORCA POPULATION ANALYSIS +------------------------------------------------------------------------------ +Input electron density ... ho-h_cas_aDZ_scanSA.scfp +Input spin density ... ho-h_cas_aDZ_scanSA.scfr +BaseName (.gbw .S,...) ... ho-h_cas_aDZ_scanSA + + ******************************** + * MULLIKEN POPULATION ANALYSIS * + ******************************** + +------------------------------------------ +MULLIKEN ATOMIC CHARGES AND SPIN DENSITIES +------------------------------------------ + 0 O : -0.075866 0.538176 + 1 H : 0.213075 0.023880 + 2 H : -0.137209 0.437944 +Sum of atomic charges : 0.0000000 +Sum of atomic spin densities: 1.0000000 + +--------------------------------------------------- +MULLIKEN REDUCED ORBITAL CHARGES AND SPIN DENSITIES +--------------------------------------------------- +CHARGE + 0 O s : 3.892183 s : 3.892183 + pz : 1.237901 p : 4.180523 + px : 1.383435 + py : 1.559187 + dz2 : 0.001879 d : 0.003161 + dxz : 0.001007 + dyz : 0.000496 + dx2y2 : -0.001277 + dxy : 0.001055 + 1 H s : 0.713674 s : 0.713674 + pz : 0.007596 p : 0.073251 + px : 0.043640 + py : 0.022015 + 2 H s : 1.049411 s : 1.049411 + pz : 0.002770 p : 0.087798 + px : 0.012047 + py : 0.072981 + +SPIN + 0 O s : -0.002657 s : -0.002657 + pz : 0.494462 p : 0.537769 + px : 0.020660 + py : 0.022646 + dz2 : 0.001428 d : 0.003064 + dxz : 0.000402 + dyz : 0.000198 + dx2y2 : 0.000816 + dxy : 0.000220 + 1 H s : 0.016928 s : 0.016928 + pz : 0.003034 p : 0.006952 + px : 0.002958 + py : 0.000960 + 2 H s : 0.408390 s : 0.408390 + pz : 0.001106 p : 0.029555 + px : 0.000754 + py : 0.027694 + + + ******************************* + * LOEWDIN POPULATION ANALYSIS * + ******************************* + +----------------------------------------- +LOEWDIN ATOMIC CHARGES AND SPIN DENSITIES +----------------------------------------- + 0 O : 0.342931 0.598376 + 1 H : -0.136233 0.110905 + 2 H : -0.206698 0.290718 + +-------------------------------------------------- +LOEWDIN REDUCED ORBITAL CHARGES AND SPIN DENSITIES +-------------------------------------------------- +CHARGE + 0 O s : 3.476468 s : 3.476468 + pz : 1.141400 p : 4.118288 + px : 1.432926 + py : 1.543962 + dz2 : 0.016332 d : 0.062313 + dxz : 0.000223 + dyz : 0.000122 + dx2y2 : 0.044446 + dxy : 0.001190 + 1 H s : 0.727502 s : 0.727502 + pz : 0.065181 p : 0.408731 + px : 0.238135 + py : 0.105415 + 2 H s : 0.796320 s : 0.796320 + pz : 0.042843 p : 0.410378 + px : 0.061945 + py : 0.305589 + +SPIN + 0 O s : 0.063074 s : 0.063074 + pz : 0.455916 p : 0.524130 + px : 0.013085 + py : 0.055128 + dz2 : 0.004895 d : 0.011173 + dxz : 0.000089 + dyz : 0.000049 + dx2y2 : 0.005865 + dxy : 0.000275 + 1 H s : 0.070520 s : 0.070520 + pz : 0.026036 p : 0.040385 + px : 0.009691 + py : 0.004658 + 2 H s : 0.204554 s : 0.204554 + pz : 0.017113 p : 0.086164 + px : -0.000014 + py : 0.069065 + + + ***************************** + * MAYER POPULATION ANALYSIS * + ***************************** + + NA - Mulliken gross atomic population + ZA - Total nuclear charge + QA - Mulliken gross atomic charge + VA - Mayer's total valence + BVA - Mayer's bonded valence + FA - Mayer's free valence + + ATOM NA ZA QA VA BVA FA + 0 O 8.0759 8.0000 -0.0759 2.5128 1.4273 1.0855 + 1 H 0.7869 1.0000 0.2131 1.0105 0.9121 0.0984 + 2 H 1.1372 1.0000 -0.1372 1.3854 0.6083 0.7771 + + Mayer bond orders larger than 0.100000 +B( 0-O , 1-H ) : 0.8655 B( 0-O , 2-H ) : 0.5617 + +------------------ +MOLECULAR ORBITALS +------------------ + 0 1 2 3 4 5 + -20.72775 -1.28205 -0.81119 -0.81429 -0.41554 -0.00539 + 2.00000 2.00000 1.98218 1.97402 1.24977 0.76784 + -------- -------- -------- -------- -------- -------- + 0O 1s 1.001396 0.002058 -0.001358 -0.001527 -0.000000 -0.014884 + 0O 2s 0.001835 0.487631 0.069985 -0.065578 -0.000000 -0.166968 + 0O 3s -0.007480 0.522997 -0.041948 0.016468 0.000000 -0.324120 + 0O 4s -0.004021 0.073842 0.029484 0.009086 0.000000 -0.015484 + 0O 1pz -0.000000 -0.000000 0.000000 0.000000 0.671553 -0.000000 + 0O 1px 0.000527 -0.173411 0.263055 -0.456973 -0.000000 -0.078831 + 0O 1py 0.001320 -0.095454 0.486181 0.268426 -0.000000 -0.300427 + 0O 2pz -0.000000 -0.000000 0.000000 0.000000 0.448991 -0.000000 + 0O 2px -0.001667 -0.127212 0.129254 -0.195918 -0.000000 -0.045365 + 0O 2py -0.000707 -0.074944 0.278855 0.137630 -0.000000 -0.238929 + 0O 3pz -0.000000 -0.000000 0.000000 0.000000 0.038763 0.000000 + 0O 3px -0.000693 -0.001903 0.019322 -0.020462 0.000000 0.076010 + 0O 3py -0.000336 -0.000357 0.040435 0.014343 -0.000000 -0.008169 + 0O 1dz2 -0.000242 -0.001244 -0.010552 0.005840 0.000000 -0.001911 + 0O 1dxz 0.000000 -0.000000 0.000000 -0.000000 0.010797 -0.000000 + 0O 1dyz -0.000000 -0.000000 0.000000 0.000000 0.006583 -0.000000 + 0O 1dx2y2 0.000026 -0.002574 -0.002767 -0.023905 0.000000 -0.005401 + 0O 1dxy 0.000028 -0.003531 0.008562 0.000669 -0.000000 -0.007041 + 0O 2dz2 0.000306 0.008838 0.005873 -0.005588 0.000000 -0.016850 + 0O 2dxz -0.000000 -0.000000 0.000000 -0.000000 0.016627 -0.000000 + 0O 2dyz -0.000000 -0.000000 0.000000 0.000000 0.013410 -0.000000 + 0O 2dx2y2 0.000062 -0.004978 0.000257 0.019927 -0.000000 -0.007284 + 0O 2dxy 0.000090 -0.006973 0.012592 -0.001510 -0.000000 -0.010010 + 1H 1s -0.000001 0.033523 0.183596 -0.400973 0.000000 0.050121 + 1H 2s 0.004241 -0.057226 0.004818 -0.030949 -0.000000 0.059343 + 1H 3s 0.000403 -0.003310 0.004070 0.004177 -0.000000 0.041747 + 1H 1pz -0.000000 -0.000000 0.000000 0.000000 0.019493 -0.000000 + 1H 1px 0.000414 -0.019077 -0.027869 0.053030 -0.000000 0.019239 + 1H 1py 0.000051 -0.001025 0.021581 0.005722 -0.000000 -0.007872 + 1H 2pz 0.000000 -0.000000 -0.000000 -0.000000 -0.000738 -0.000000 + 1H 2px -0.001900 0.009922 0.008000 -0.015262 -0.000000 0.052450 + 1H 2py 0.000100 -0.000026 0.006159 0.004504 -0.000000 0.007068 + 2H 1s 0.001089 0.062444 0.282700 0.183385 -0.000000 0.261937 + 2H 2s 0.002387 -0.049510 0.006366 0.021157 0.000000 0.555503 + 2H 3s 0.000121 -0.005283 0.011939 -0.001436 0.000000 0.391951 + 2H 1pz -0.000000 -0.000000 0.000000 0.000000 0.013254 0.000000 + 2H 1px 0.000046 -0.001209 0.012661 -0.009634 -0.000000 -0.001159 + 2H 1py -0.000136 -0.019818 -0.044906 -0.025109 0.000000 0.039359 + 2H 2pz 0.000000 -0.000000 -0.000000 0.000000 -0.002655 -0.000000 + 2H 2px -0.000046 -0.000573 0.003276 -0.003317 -0.000000 0.026412 + 2H 2py -0.001131 0.015171 0.035136 0.013827 -0.000000 0.112293 + 6 7 8 9 10 11 + 0.59199 0.06161 0.11829 0.16710 0.17450 0.21787 + 0.02619 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0O 1s -0.068115 -0.009440 -0.019306 0.000000 0.000430 -0.002101 + 0O 2s -0.250523 -0.026152 -0.062634 0.000000 0.097089 0.004152 + 0O 3s -0.185221 0.065425 0.155130 0.000000 0.280349 0.108507 + 0O 4s -0.096677 1.212421 3.066130 -0.000000 -0.189467 0.489518 + 0O 1pz 0.000000 0.000000 -0.000000 0.158476 -0.000000 0.000000 + 0O 1px -0.754594 -0.036807 -0.038954 -0.000000 -0.046368 -0.029546 + 0O 1py 0.242852 -0.041836 -0.144760 -0.000000 -0.015917 0.058195 + 0O 2pz -0.000000 0.000000 -0.000000 0.256678 -0.000000 0.000000 + 0O 2px -0.081499 0.069678 0.053059 -0.000000 -0.138092 0.208234 + 0O 2py 0.035575 -0.046714 -0.011286 -0.000000 -0.055715 -0.153483 + 0O 3pz -0.000000 0.000000 0.000000 -1.366088 0.000000 0.000000 + 0O 3px -0.008667 0.636755 0.594084 0.000000 0.917588 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+------------------------------------------------------------- + Forming the transition density ... done in 0.0 sec +------------------------------------------------------------- +Memory for address arrays ... done +Make address arrays ... done +Memory for buffers ... done +Setting up spin-function prototypes ... (MAXOPEN=4) 2 4 6 done +Trivial cases - DOMO's ... done ( 0.0 MB) +Number of open shells ... 2 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Number of open shells ... 4 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Coupling container construction done +Memory for address arrays ... done +Make address arrays ... done +Memory for buffers ... done +Setting up spin-function prototypes ... (MAXOPEN=4) 0 2 4 6 done +Trivial cases - DOMO's ... done ( 0.0 MB) +Number of open shells ... 0 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Number of open shells ... 2 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Number of open shells ... 4 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Coupling container construction done + +-------------- +CASSCF TIMINGS +-------------- + +Total time ... 7.2 sec +Sum of individual times ... 6.5 sec ( 89.9%) + +Calculation of AO operators + F(Core) operator ... 0.1 sec ( 1.3%) + G(Act) operator ... 0.1 sec ( 1.8%) +Calculation of MO transformed quantities + J(MO) operators ... 2.9 sec ( 39.9%) + AO->MO one electron integrals ... 0.0 sec ( 0.0%) +Configuration interaction steps + CI-setup phase ... 0.2 sec ( 2.7%) + CI-solution phase ... 3.1 sec ( 43.0%) + Generation of densities ... 0.0 sec ( 0.3%) +Orbital improvement steps + Orbital gradient ... 0.0 sec ( 0.1%) + O(1) converger ... 0.0 sec ( 0.5%) +CPCM steps + Total CPCM time ... 0.0 sec ( 0.3%) +Properties ... 0.0 sec ( 0.1%) + SOC integral calculation ... 0.0 sec ( 0.0%) + SSC RMEs (incl. integrals) ... 0.0 sec ( 0.0%) + SOC RMEs ... 0.0 sec ( 0.0%) + +Maximum memory used throughout the entire CASSCF-calculation: 37.8 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +------------------------------------------------------------------------------ + ORCA PROPERTY INTEGRAL CALCULATIONS +------------------------------------------------------------------------------ + +GBWName ... ho-h_cas_aDZ_scanSA.gbw +Number of atoms ... 3 +Number of basis functions ... 47 +Max core memory ... 2000 MB + +Dipole integrals ... YES +Quadrupole integrals ... NO +Linear momentum integrals ... NO +Angular momentum integrals ... YES +Higher moments length integrals ... NO +Higher moments velocity integrals ... NO +Kinetic energy integrals ... NO +GIAO right hand sides ... NO +GIAO dipole derivative integrals ... NO +SOC integrals ... NO +EPR diamagnetic integrals (GIAO) ... NO +EPR gauge integrals ... NO +Field gradient integrals ... NO ( 0 nuclei) +Spin-dipole/Fermi contact integrals ... NO ( 0 nuclei) +Contact density integrals ... NO ( 0 nuclei) +Nucleus-orbit integrals ... NO ( 0 nuclei) +Geometric perturbations ... NO ( 3 nuclei) + +Choice of electric origin ... Center of mass +Position of electric origin ... ( -0.3396, -1.4926, -0.0080) +Choice of magnetic origin ... GIAO +Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) + +Calculating integrals ... Electric Dipole (Length) done ( 0.0 sec) +Calculating integrals ... Angular Momentum (ElOri) done ( 0.0 sec) + +Property integrals calculated in 0.0 sec + +Maximum memory used throughout the entire PROPINT-calculation: 3.7 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + ORCA-CASSCF +------------------------------------------------------------------------------- + +Setting up the integral package ... done + + +========================================== +CASSCF UV, CD spectra and dipole moments +========================================== + +---------------------------------------------------------------------------------------------------- + ABSORPTION SPECTRUM VIA TRANSITION ELECTRIC DIPOLE MOMENTS +---------------------------------------------------------------------------------------------------- + Transition Energy Energy Wavelength fosc(D2) D2 DX DY DZ + (eV) (cm-1) (nm) (au**2) (au) (au) (au) +---------------------------------------------------------------------------------------------------- + 0-1A -> 1-1A 5.759905 46456.8 215.3 0.005807296 0.04115 0.00000 0.00000 -0.20286 + +------------------------------------------------------------------------------------------ + CD SPECTRUM VIA TRANSITION ELECTRIC DIPOLE MOMENTS +------------------------------------------------------------------------------------------ + Transition Energy Energy Wavelength R MX MY MZ + (eV) (cm-1) (nm) (1e40*cgs) (au) (au) (au) +------------------------------------------------------------------------------------------ + 0-1A -> 1-1A 5.759905 46456.8 215.3 -0.00000 0.20419 -0.03126 0.00000 +Calculating Transition_Moments ... + +-------------- +CASSCF TIMINGS +-------------- + +Total time ... 0.4 sec +Sum of individual times ... 0.2 sec ( 44.8%) + +Calculation of AO operators +Calculation of MO transformed quantities +Configuration interaction steps + CI-setup phase ... 0.2 sec ( 44.8%) +Orbital improvement steps + +Maximum memory used throughout the entire CASSCF-calculation: 37.8 MB + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -75.887319673968 +------------------------- -------------------- + + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) +Two-electron gradient (SHARK) ... done ( 0.0 sec) + +WARNING: THERE ARE 3 CONSTRAINED CARTESIAN COORDINATES + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 O : 0.007112378 0.017129631 0.000000000 + 2 H : -0.012512907 0.004991907 -0.000000000 + 3 H : 0.005400529 -0.022121537 -0.000000000 + +Difference to translation invariance: + : 0.0000000000 0.0000000000 0.0000000000 + +Difference to rotation invariance: + : -0.0000000000 0.0000000000 0.0000072745 + +Norm of the Cartesian gradient ... 0.0323114576 +RMS gradient ... 0.0107704859 +MAX gradient ... 0.0221215375 + +------- +TIMINGS +------- + +Total SCF gradient time .... 0.029 sec + +Densities .... 0.001 sec ( 4.5%) +One electron gradient .... 0.004 sec ( 15.4%) +Two electron gradient .... 0.021 sec ( 73.0%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 14.6 MB +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (2022 redundants) done +Validating the new internal coordinates .... (2022 redundants) done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 3 +Number of internal coordinates .... 3 +Current Energy .... -75.887319674 Eh +Current gradient norm .... 0.032311458 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.300 +Evaluating the initial hessian .... (Almloef) done +Projecting the Hessian .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.999280608 +Lowest eigenvalues of augmented Hessian: + -0.000553305 0.291160092 0.475599774 +Length of the computed step .... 0.037951774 +The final length of the internal step .... 0.037951774 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0219114669 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0138382620 RMS(Int)= 0.0219302929 +Imposing constraints: + Iter 0: RMS(Cart)= 0.0000000003 RMS(Int)= 0.0000000000 +CONVERGED +done +Storing new coordinates .... done + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + RMS gradient 0.0086560669 0.0001000000 NO + MAX gradient 0.0128028628 0.0003000000 NO + RMS step 0.0219114669 0.0020000000 NO + MAX step 0.0269076131 0.0040000000 NO + ........................................................ + Max(Bonds) 0.0142 Max(Angles) 1.53 + Max(Dihed) 0.00 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(H 1,O 0) 0.9845 -0.012803 0.0142 0.9987 + 2. B(H 2,O 0) 1.1067 -0.022463 0.0000 1.1067 C + 3. A(H 1,O 0,H 2) 97.90 -0.007802 1.53 99.43 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 6.211 %) +Internal coordinates : 0.000 s ( 0.416 %) +B/P matrices and projection : 0.000 s ( 2.984 %) +Hessian update/contruction : 0.001 s (49.688 %) +Making the step : 0.000 s ( 1.006 %) +Converting the step to Cartesian: 0.000 s ( 0.867 %) +Storing new data : 0.001 s (18.563 %) +Checking convergence : 0.000 s ( 0.035 %) +Final printing : 0.001 s (20.125 %) +Total time : 0.003 s + +Time for energy+gradient : 16.050 s +Time for complete geometry iter : 17.366 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 2 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + O -0.231164 -0.841617 -0.004254 + H 0.764276 -0.922354 -0.004254 + H -0.323680 0.261176 -0.004254 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 O 8.0000 0 15.999 -0.436836 -1.590426 -0.008039 + 1 H 1.0000 0 1.008 1.444273 -1.742997 -0.008039 + 2 H 1.0000 0 1.008 -0.611667 0.493551 -0.008039 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + H 1 0 0 0.998708784421 0.00000000 0.00000000 + H 1 2 0 1.106666665851 99.43242879 0.00000000 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + H 1 0 0 1.887286090097 0.00000000 0.00000000 + H 1 2 0 2.091296919997 99.43242879 0.00000000 + + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021, v3 2022-2024 +------------------------------------------------------------------------------ + + +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 3 +Number of basis functions ... 47 +Number of shells ... 25 +Maximum angular momentum ... 2 +Integral batch strategy ... SHARK/LIBINT Hybrid +RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) +Printlevel ... 1 +Contraction scheme used ... PARTIAL GENERAL contraction +Prescreening option ... SCHWARTZ + Thresh ... 2.500e-11 + Tcut ... 2.500e-12 + Tpresel ... 2.500e-12 +Coulomb Range Separation ... NOT USED +Exchange Range Separation ... NOT USED +Multipole approximations ... NOT USED +Finite Nucleus Model ... NOT USED +CABS basis ... NOT available +Auxiliary Coulomb fitting basis ... NOT available +Auxiliary J/K fitting basis ... NOT available +Auxiliary Correlation fitting basis ... NOT available +Auxiliary 'external' fitting basis ... NOT available + +Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 25 +Save PGC pre-screening integrals ... done ( 0.0 sec) Dimension = 25 +Calculate PGC overlap integrals ... done ( 0.0 sec) Dimension = 19 +Calculating pre-screening integrals (ORCA) ... done ( 0.1 sec) Dimension = 19 +Check shell pair data ... done ( 0.0 sec) +Shell pair information +Shell pair cut-off parameter TPreSel ... 2.5e-12 +Total number of shell pairs ... 325 +Shell pairs after pre-screening ... 325 +Total number of primitive shell pairs ... 505 +Primitive shell pairs kept ... 493 + la=0 lb=0: 136 shell pairs + la=1 lb=0: 112 shell pairs + la=1 lb=1: 28 shell pairs + la=2 lb=0: 32 shell pairs + la=2 lb=1: 14 shell pairs + la=2 lb=2: 3 shell pairs + +Calculating one electron integrals ... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 8.393439641551 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 3.152e-03 +Time for diagonalization ... 0.000 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.001 sec +Total time needed ... 0.005 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit +Diffuse basis detected: some atoms will have their outermost + angular grid increased by 1. + +Total number of grid points ... 13555 +Total number of batches ... 214 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4518 + +--------------------- +SHARK GRID GENERATION +--------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit +Diffuse basis detected: some atoms will have their outermost + angular grid increased by 1. +Steep s-basis detected: some atoms will have their radial + grid points doubled. + +Total number of grid points ... 20100 +Total number of batches ... 316 +Average number of points per batch ... 63 +Average number of grid points per atom ... 6700 +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 0.3 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 11.4 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +Occupation numbers will be reassigned to an Aufbau configuration + **** ENERGY FILE WAS UPDATED (ho-h_cas_aDZ_scanSA.en.tmp) **** +Finished Guess after 0.3 sec +Maximum memory used throughout the entire GUESS-calculation: 3.6 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + ORCA-CASSCF +------------------------------------------------------------------------------- + +Setting up the integral package ... Building the CAS space ... done (35 configurations for Mult=3) +Building the CAS space ... done (45 configurations for Mult=1) + +SYSTEM-SPECIFIC SETTINGS: +Number of active electrons ... 6 +Number of active orbitals ... 5 +Total number of electrons ... 10 +Total number of orbitals ... 41 + +Determined orbital ranges: + Internal 0 - 1 ( 2 orbitals) + Active 2 - 6 ( 5 orbitals) + External 7 - 40 ( 34 orbitals) +Number of rotation parameters ... 248 + +CI-STEP: +CI strategy ... General CI +Number of multiplicity blocks ... 2 +BLOCK 0 WEIGHT= 0.5000 + Multiplicity ... 3 + #(Configurations) ... 35 + #(CSFs) ... 45 + #(Roots) ... 1 + ROOT=0 WEIGHT= 0.500000 + +BLOCK 1 WEIGHT= 0.5000 + Multiplicity ... 1 + #(Configurations) ... 45 + #(CSFs) ... 50 + #(Roots) ... 2 + ROOT=0 WEIGHT= 0.250000 + ROOT=1 WEIGHT= 0.250000 + + PrintLevel ... 1 + N(GuessMat) ... 2048 + MaxDim(CI) ... 10 + MaxIter(CI) ... 64 + Energy Tolerance CI ... 2.50e-09 + Residual Tolerance CI ... 2.50e-09 + Shift(CI) ... 1.00e-04 + +INTEGRAL-TRANSFORMATION-STEP: + Algorithm ... EXACT + +ORBITAL-IMPROVEMENT-STEP: + Algorithm ... SuperCI(PT) + Default Parametrization ... CAYLEY + Act-Act rotations ... depends on algorithm used + + Note: SuperCI(PT) will ignore FreezeIE, FreezeAct and FreezeGrad. In general Default settings are encouraged. + In conjunction with ShiftUp, ShiftDn or GradScaling the performance of SuperCI(PT) is less optimal. + + MaxRot ... 2.00e-01 + Max. no of vectors (DIIS) ... 15 + DThresh (cut-off) metric ... 1.00e-06 + Switch step at gradient ... 3.00e-02 + Switch step at iteration ... 50 + Switch step to ... SuperCI(PT) + +SCF-SETTINGS: + Incremental ... on + RIJCOSX approximation ... off + RI-JK approximation ... off + AO integral handling ... DIRECT + Integral Neglect Thresh ... 2.50e-11 + Primitive cutoff TCut ... 2.50e-12 + Energy convergence tolerance ... 2.50e-08 + Orbital gradient convergence ... 2.50e-04 + Max. number of iterations ... 75 + + +FINAL ORBITALS: + Active Orbitals ... natural + Internal Orbitals ... canonical + External Orbitals ... canonical + +------------------ +CAS-SCF ITERATIONS +------------------ + + +MACRO-ITERATION 1: + --- Inactive Energy E0 = -63.19891178 Eh +CI-ITERATION 0: + -75.844322080 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -76.035340726 0.000000000000 ( 0.00) + -75.824893898 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + + <<<<<<<<<<<<<<<<<>>>>>>>>>>>>>>>>> + +BLOCK 0 MULT= 3 NROOTS= 1 +ROOT 0: E= -75.8443220796 Eh + 0.98073 [ 34]: 22110 + 0.00867 [ 22]: 20112 + 0.00298 [ 19]: 12120 + +BLOCK 1 MULT= 1 NROOTS= 2 +ROOT 0: E= -76.0353407259 Eh + 0.93804 [ 44]: 22200 + 0.02926 [ 25]: 12210 + 0.00951 [ 37]: 21201 + 0.00747 [ 29]: 20202 + 0.00419 [ 9]: 02220 + 0.00417 [ 38]: 21210 + 0.00381 [ 17]: 11211 +ROOT 1: E= -75.8248938984 Eh 5.727 eV 46187.7 cm**-1 + 0.97439 [ 43]: 22110 + 0.00974 [ 23]: 12120 + 0.00882 [ 27]: 20112 + 0.00296 [ 35]: 21111 + + <<<<<<<<<<<<<<<<<>>>>>>>>>>>>>>>>> + + E(CAS)= -75.887219696 Eh DE= 0.000000e+00 + --- Energy gap subspaces: Ext-Act = -0.517 Act-Int = 0.473 + N(occ)= 1.98183 1.97309 1.24976 0.76790 0.02742 + ||g|| = 1.910854e-01 Max(G)= 1.818641e-01 Rot=6,0 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.012509826 Max(X)(3,1) = -0.009021794 + --- SFit(Active Orbitals) + +MACRO-ITERATION 2: + --- Inactive Energy E0 = -63.19170955 Eh +CI-ITERATION 0: + -75.844632654 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -76.036118015 0.000000000000 ( 0.00) + -75.825233057 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.887654095 Eh DE= -4.343992e-04 + --- Energy gap subspaces: Ext-Act = -0.514 Act-Int = 0.467 + N(occ)= 1.98198 1.97318 1.24976 0.76777 0.02730 + ||g|| = 1.509797e-02 Max(G)= 7.493305e-03 Rot=6,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.005094698 Max(X)(3,1) = 0.002668356 + --- SFit(Active Orbitals) + +MACRO-ITERATION 3: + --- Inactive Energy E0 = -63.19431149 Eh +CI-ITERATION 0: + -75.844678672 0.000000000000 ( 0.01) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -76.036064357 0.000000000000 ( 0.00) + -75.825266481 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.887672046 Eh DE= -1.795060e-05 + --- Energy gap subspaces: Ext-Act = -0.514 Act-Int = 0.469 + N(occ)= 1.98201 1.97316 1.24976 0.76772 0.02735 + ||g|| = 7.475699e-03 Max(G)= 4.820322e-03 Rot=6,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.002548704 Max(X)(3,1) = 0.001112395 + --- SFit(Active Orbitals) + +MACRO-ITERATION 4: + --- Inactive Energy E0 = -63.19523397 Eh +CI-ITERATION 0: + -75.844698104 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -76.036042619 0.000000000000 ( 0.00) + -75.825280741 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.887679892 Eh DE= -7.846137e-06 + --- Energy gap subspaces: Ext-Act = -0.513 Act-Int = 0.470 + N(occ)= 1.98205 1.97312 1.24976 0.76766 0.02741 + ||g|| = 3.378770e-03 Max(G)= 2.070009e-03 Rot=6,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.002127458 Max(X)(3,1) = 0.001294686 + --- SFit(Active Orbitals) + +MACRO-ITERATION 5: + --- Inactive Energy E0 = -63.19747694 Eh +CI-ITERATION 0: + -75.844705668 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -76.036038717 0.000000000000 ( 0.00) + -75.825285589 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.887683910 Eh DE= -4.018552e-06 + --- Energy gap subspaces: Ext-Act = -0.510 Act-Int = 0.471 + N(occ)= 1.98211 1.97307 1.24976 0.76755 0.02751 + ||g|| = 1.605252e-03 Max(G)= 8.070017e-04 Rot=6,0 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.001390594 Max(X)(3,1) = 0.000902800 + --- SFit(Active Orbitals) + +MACRO-ITERATION 6: + --- Inactive Energy E0 = -63.20072704 Eh +CI-ITERATION 0: + -75.844711095 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -76.036029095 0.000000000000 ( 0.00) + -75.825290098 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.887685346 Eh DE= -1.435610e-06 + --- Energy gap subspaces: Ext-Act = -0.508 Act-Int = 0.474 + N(occ)= 1.98217 1.97302 1.24976 0.76743 0.02762 + ||g|| = 6.658143e-04 Max(G)= 2.116998e-04 Rot=6,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.000436990 Max(X)(18,6) = 0.000160604 + --- SFit(Active Orbitals) + +MACRO-ITERATION 7: + --- Inactive Energy E0 = -63.20184973 Eh +CI-ITERATION 0: + -75.844710438 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -76.036028484 0.000000000000 ( 0.00) + -75.825292630 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.887685497 Eh DE= -1.512164e-07 + --- Energy gap subspaces: Ext-Act = -0.508 Act-Int = 0.475 + N(occ)= 1.98219 1.97301 1.24976 0.76739 0.02765 + ||g|| = 2.039541e-04 Max(G)= -1.126415e-04 Rot=6,0 + ---- THE CAS-SCF GRADIENT HAS CONVERGED ---- + --- FINALIZING ORBITALS --- + ---- DOING ONE FINAL ITERATION FOR PRINTING ---- + --- Canonicalize Internal Space + --- Canonicalize External Space + +MACRO-ITERATION 8: + --- Inactive Energy E0 = -63.20184973 Eh + --- All densities will be recomputed +CI-ITERATION 0: + -75.844710438 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -76.036028484 0.000000000000 ( 0.00) + -75.825292630 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.887685497 Eh DE= -1.136868e-12 + --- Energy gap subspaces: Ext-Act = -0.508 Act-Int = 0.470 + N(occ)= 1.98221 1.97300 1.24976 0.76756 0.02746 + ||g|| = 2.039541e-04 Max(G)= 1.126306e-04 Rot=6,0 +-------------- +CASSCF RESULTS +-------------- + +Final CASSCF energy : -75.887685497 Eh -2065.0089 eV + + +--------------------------------------------- +CAS-SCF STATES FOR BLOCK 0 MULT= 3 NROOTS= 1 +--------------------------------------------- + +ROOT 0: E= -75.8447104380 Eh + 0.98098 [ 34]: 22110 + 0.00897 [ 22]: 20112 + 0.00310 [ 19]: 12120 + + +--------------------------------------------- +CAS-SCF STATES FOR BLOCK 1 MULT= 1 NROOTS= 2 +--------------------------------------------- + +ROOT 0: E= -76.0360284836 Eh + 0.93903 [ 44]: 22200 + 0.02886 [ 25]: 12210 + 0.00986 [ 37]: 21201 + 0.00775 [ 29]: 20202 + 0.00430 [ 9]: 02220 + 0.00397 [ 17]: 11211 + 0.00334 [ 38]: 21210 +ROOT 1: E= -75.8252926295 Eh 5.734 eV 46251.2 cm**-1 + 0.97422 [ 43]: 22110 + 0.00997 [ 23]: 12120 + 0.00913 [ 27]: 20112 + 0.00313 [ 35]: 21111 + + +----------------------------- +SA-CASSCF TRANSITION ENERGIES +------------------------------ + +LOWEST ROOT (ROOT 0 ,MULT 1) = -76.036028484 Eh -2069.046 eV + +STATE ROOT MULT DE/a.u. DE/eV DE/cm**-1 + 1: 0 3 0.191318 5.206 41989.5 + 2: 1 1 0.210736 5.734 46251.2 + + +-------------- +DENSITY MATRIX +-------------- + + 0 1 2 3 4 + 0 1.982211 0.000000 -0.000000 -0.000000 0.000000 + 1 0.000000 1.973002 0.000000 -0.000000 0.000000 + 2 -0.000000 0.000000 1.249764 -0.000000 0.000000 + 3 -0.000000 -0.000000 -0.000000 0.767558 0.000000 + 4 0.000000 0.000000 0.000000 0.000000 0.027465 +Trace of the electron density: 6.000000 +Extracting Spin-Density from 2-RDM (MULT=3) ... done +Extracting Spin-Density from 2-RDM (MULT=1) ... done + +------------------- +SPIN-DENSITY MATRIX +------------------- + + 0 1 2 3 4 + 0 0.002611 -0.000922 0.000000 -0.027195 -0.014074 + 1 -0.000922 0.000321 -0.000000 0.014036 -0.008806 + 2 0.000000 -0.000000 0.499158 0.000000 -0.000000 + 3 -0.027195 0.014036 0.000000 0.496395 -0.003657 + 4 -0.014074 -0.008806 -0.000000 -0.003657 0.001515 +Trace of the spin density: 1.000000 + +----------------- +ENERGY COMPONENTS +----------------- + +One electron energy : -120.212772764 Eh -3271.1558 eV +Two electron energy : 35.931647625 Eh 977.7498 eV +Nuclear repulsion energy : 8.393439642 Eh 228.3971 eV + ---------------- + -75.887685497 + +Kinetic energy : 75.877751602 Eh 2064.7386 eV +Potential energy : -151.765437099 Eh -4129.7475 eV +Virial ratio : -2.000130920 + ---------------- + -75.887685497 + +Core energy : -63.201849732 Eh -1719.8098 eV + + +---------------------------- +LOEWDIN REDUCED ACTIVE MOs +---------------------------- + + 0 1 2 3 4 5 + -20.72813 -1.28303 -0.80142 -0.81290 -0.41462 -0.00638 + 2.00000 2.00000 1.98221 1.97300 1.24976 0.76756 + -------- -------- -------- -------- -------- -------- + 0 O s 99.4 67.7 1.3 1.0 0.0 12.7 + 0 O pz 0.0 0.0 0.0 0.0 91.5 0.0 + 0 O px 0.0 7.2 13.7 50.7 0.0 1.0 + 0 O py 0.0 2.4 55.8 14.5 0.0 13.2 + 1 H s 0.0 3.6 4.6 21.9 0.0 15.9 + 1 H pz 0.0 0.0 0.0 0.0 5.0 0.0 + 1 H px 0.4 7.9 0.4 2.4 0.0 1.7 + 2 H s 0.0 4.2 16.9 4.2 0.0 38.5 + 2 H py 0.2 6.8 2.0 0.8 0.0 14.0 + + 6 7 8 9 10 11 + 0.57005 0.06195 0.11857 0.16724 0.17421 0.21816 + 0.02746 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 O s 3.0 0.6 7.8 0.0 12.2 0.1 + 0 O pz 0.0 0.0 0.0 92.3 0.0 0.0 + 0 O px 39.2 2.6 13.0 0.0 31.5 38.8 + 0 O py 5.7 8.6 7.6 0.0 35.1 31.7 + 0 O dx2y2 8.0 0.1 0.6 0.0 0.2 5.0 + 1 H s 29.2 75.6 4.9 0.0 3.9 6.2 + 1 H px 8.4 1.3 0.1 0.0 0.9 1.7 + 2 H s 2.2 9.9 62.5 0.0 10.8 6.1 + + +------------------------------------------------------------- + Forming the transition density ... done in 0.0 sec +------------------------------------------------------------- +Memory for address arrays ... done +Make address arrays ... done +Memory for buffers ... done +Setting up spin-function prototypes ... (MAXOPEN=4) 2 4 6 done +Trivial cases - DOMO's ... done ( 0.0 MB) +Number of open shells ... 2 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Number of open shells ... 4 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Coupling container construction done +Memory for address arrays ... done +Make address arrays ... done +Memory for buffers ... done +Setting up spin-function prototypes ... (MAXOPEN=4) 0 2 4 6 done +Trivial cases - DOMO's ... done ( 0.0 MB) +Number of open shells ... 0 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Number of open shells ... 2 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Number of open shells ... 4 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Coupling container construction done + +-------------- +CASSCF TIMINGS +-------------- + +Total time ... 5.7 sec +Sum of individual times ... 5.2 sec ( 91.9%) + +Calculation of AO operators + F(Core) operator ... 0.1 sec ( 1.0%) + G(Act) operator ... 0.1 sec ( 1.5%) +Calculation of MO transformed quantities + J(MO) operators ... 2.7 sec ( 47.4%) + AO->MO one electron integrals ... 0.0 sec ( 0.0%) +Configuration interaction steps + CI-setup phase ... 0.2 sec ( 3.5%) + CI-solution phase ... 2.1 sec ( 37.0%) + Generation of densities ... 0.0 sec ( 0.2%) +Orbital improvement steps + Orbital gradient ... 0.0 sec ( 0.1%) + O(1) converger ... 0.1 sec ( 1.0%) +CPCM steps + Total CPCM time ... 0.0 sec ( 0.1%) +Properties ... 0.0 sec ( 0.1%) + SOC integral calculation ... 0.0 sec ( 0.0%) + SSC RMEs (incl. integrals) ... 0.0 sec ( 0.0%) + SOC RMEs ... 0.0 sec ( 0.0%) + +Maximum memory used throughout the entire CASSCF-calculation: 38.0 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +------------------------------------------------------------------------------ + ORCA PROPERTY INTEGRAL CALCULATIONS +------------------------------------------------------------------------------ + +GBWName ... ho-h_cas_aDZ_scanSA.gbw +Number of atoms ... 3 +Number of basis functions ... 47 +Max core memory ... 2000 MB + +Dipole integrals ... YES +Quadrupole integrals ... NO +Linear momentum integrals ... NO +Angular momentum integrals ... YES +Higher moments length integrals ... NO +Higher moments velocity integrals ... NO +Kinetic energy integrals ... NO +GIAO right hand sides ... NO +GIAO dipole derivative integrals ... NO +SOC integrals ... NO +EPR diamagnetic integrals (GIAO) ... NO +EPR gauge integrals ... NO +Field gradient integrals ... NO ( 0 nuclei) +Spin-dipole/Fermi contact integrals ... NO ( 0 nuclei) +Contact density integrals ... NO ( 0 nuclei) +Nucleus-orbit integrals ... NO ( 0 nuclei) +Geometric perturbations ... NO ( 3 nuclei) + +Choice of electric origin ... Center of mass +Position of electric origin ... ( -0.3414, -1.4824, -0.0080) +Choice of magnetic origin ... GIAO +Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) + +Calculating integrals ... Electric Dipole (Length) done ( 0.0 sec) +Calculating integrals ... Angular Momentum (ElOri) done ( 0.0 sec) + +Property integrals calculated in 0.0 sec + +Maximum memory used throughout the entire PROPINT-calculation: 3.7 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + ORCA-CASSCF +------------------------------------------------------------------------------- + +Setting up the integral package ... done + + +========================================== +CASSCF UV, CD spectra and dipole moments +========================================== + +---------------------------------------------------------------------------------------------------- + ABSORPTION SPECTRUM VIA TRANSITION ELECTRIC DIPOLE MOMENTS +---------------------------------------------------------------------------------------------------- + Transition Energy Energy Wavelength fosc(D2) D2 DX DY DZ + (eV) (cm-1) (nm) (au**2) (au) (au) (au) +---------------------------------------------------------------------------------------------------- + 0-1A -> 1-1A 5.734414 46251.2 216.2 0.005731752 0.04080 -0.00000 0.00000 -0.20199 + +------------------------------------------------------------------------------------------ + CD SPECTRUM VIA TRANSITION ELECTRIC DIPOLE MOMENTS +------------------------------------------------------------------------------------------ + Transition Energy Energy Wavelength R MX MY MZ + (eV) (cm-1) (nm) (1e40*cgs) (au) (au) (au) +------------------------------------------------------------------------------------------ + 0-1A -> 1-1A 5.734414 46251.2 216.2 0.00000 0.20136 -0.03848 0.00000 +Calculating Transition_Moments ... + +-------------- +CASSCF TIMINGS +-------------- + +Total time ... 0.4 sec +Sum of individual times ... 0.2 sec ( 46.4%) + +Calculation of AO operators +Calculation of MO transformed quantities +Configuration interaction steps + CI-setup phase ... 0.2 sec ( 46.4%) +Orbital improvement steps + +Maximum memory used throughout the entire CASSCF-calculation: 38.0 MB + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -75.887685497261 +------------------------- -------------------- + + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) +Two-electron gradient (SHARK) ... done ( 0.0 sec) + +WARNING: THERE ARE 3 CONSTRAINED CARTESIAN COORDINATES + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 O : -0.001941149 0.017022940 0.000000000 + 2 H : -0.002000826 0.002683704 -0.000000000 + 3 H : 0.003941975 -0.019706644 -0.000000000 + +Difference to translation invariance: + : 0.0000000000 0.0000000000 0.0000000000 + +Difference to rotation invariance: + : -0.0000000000 0.0000000000 -0.0000265830 + +Norm of the Cartesian gradient ... 0.0266203893 +RMS gradient ... 0.0088734631 +MAX gradient ... 0.0197066441 + +------- +TIMINGS +------- + +Total SCF gradient time .... 0.028 sec + +Densities .... 0.002 sec ( 6.6%) +One electron gradient .... 0.004 sec ( 14.4%) +Two electron gradient .... 0.020 sec ( 71.7%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 14.7 MB +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (2022 redundants) done +Validating the new internal coordinates .... (2022 redundants) done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 3 +Number of internal coordinates .... 3 +Current Energy .... -75.887685497 Eh +Current gradient norm .... 0.026620389 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.300 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.999578753 +Lowest eigenvalues of augmented Hessian: + -0.000151570 0.178955216 0.513161057 +Length of the computed step .... 0.029034917 +The final length of the internal step .... 0.029034917 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0167633174 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0111581603 RMS(Int)= 0.0167654401 +Imposing constraints: + Iter 0: RMS(Cart)= 0.0000000004 RMS(Int)= 0.0000000000 +CONVERGED +done +Storing new coordinates .... done +The predicted energy change is .... -0.000075849 +Previously predicted energy change .... -0.000277051 +Actually observed energy change .... -0.000365823 +Ratio of predicted to observed change .... 1.320419697 +New trust radius .... 0.300000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0003658233 0.0000050000 NO + RMS gradient 0.0030269042 0.0001000000 NO + MAX gradient 0.0047551045 0.0003000000 NO + RMS step 0.0167633174 0.0020000000 NO + MAX step 0.0273525595 0.0040000000 NO + ........................................................ + Max(Bonds) 0.0052 Max(Angles) 1.57 + Max(Dihed) 0.00 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(H 1,O 0) 0.9987 -0.002208 0.0052 1.0039 + 2. B(H 2,O 0) 1.1067 -0.019970 -0.0000 1.1067 C + 3. A(H 1,O 0,H 2) 99.43 -0.004755 1.57 101.00 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 5.695 %) +Internal coordinates : 0.000 s ( 0.364 %) +B/P matrices and projection : 0.000 s ( 2.787 %) +Hessian update/contruction : 0.002 s (50.257 %) +Making the step : 0.000 s ( 3.272 %) +Converting the step to Cartesian: 0.000 s ( 2.060 %) +Storing new data : 0.001 s (16.086 %) +Checking convergence : 0.000 s ( 0.242 %) +Final printing : 0.001 s (19.146 %) +Total time : 0.003 s + +Time for energy+gradient : 14.487 s +Time for complete geometry iter : 15.799 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 3 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + O -0.228259 -0.835745 -0.004254 + H 0.770883 -0.932985 -0.004254 + H -0.333192 0.265935 -0.004254 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 O 8.0000 0 15.999 -0.431347 -1.579330 -0.008039 + 1 H 1.0000 0 1.008 1.456758 -1.763087 -0.008039 + 2 H 1.0000 0 1.008 -0.629642 0.502545 -0.008039 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + H 1 0 0 1.003862870381 0.00000000 0.00000000 + H 1 2 0 1.106666665854 100.99961498 0.00000000 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + H 1 0 0 1.897025901033 0.00000000 0.00000000 + H 1 2 0 2.091296920004 100.99961498 0.00000000 + + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021, v3 2022-2024 +------------------------------------------------------------------------------ + + +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 3 +Number of basis functions ... 47 +Number of shells ... 25 +Maximum angular momentum ... 2 +Integral batch strategy ... SHARK/LIBINT Hybrid +RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) +Printlevel ... 1 +Contraction scheme used ... PARTIAL GENERAL contraction +Prescreening option ... SCHWARTZ + Thresh ... 2.500e-11 + Tcut ... 2.500e-12 + Tpresel ... 2.500e-12 +Coulomb Range Separation ... NOT USED +Exchange Range Separation ... NOT USED +Multipole approximations ... NOT USED +Finite Nucleus Model ... NOT USED +CABS basis ... NOT available +Auxiliary Coulomb fitting basis ... NOT available +Auxiliary J/K fitting basis ... NOT available +Auxiliary Correlation fitting basis ... NOT available +Auxiliary 'external' fitting basis ... NOT available + +Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 25 +Save PGC pre-screening integrals ... done ( 0.0 sec) Dimension = 25 +Calculate PGC overlap integrals ... done ( 0.0 sec) Dimension = 19 +Calculating pre-screening integrals (ORCA) ... done ( 0.1 sec) Dimension = 19 +Check shell pair data ... done ( 0.0 sec) +Shell pair information +Shell pair cut-off parameter TPreSel ... 2.5e-12 +Total number of shell pairs ... 325 +Shell pairs after pre-screening ... 325 +Total number of primitive shell pairs ... 505 +Primitive shell pairs kept ... 493 + la=0 lb=0: 136 shell pairs + la=1 lb=0: 112 shell pairs + la=1 lb=1: 28 shell pairs + la=2 lb=0: 32 shell pairs + la=2 lb=1: 14 shell pairs + la=2 lb=2: 3 shell pairs + +Calculating one electron integrals ... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 8.367184471944 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 3.214e-03 +Time for diagonalization ... 0.001 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.001 sec +Total time needed ... 0.005 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit +Diffuse basis detected: some atoms will have their outermost + angular grid increased by 1. + +Total number of grid points ... 13559 +Total number of batches ... 214 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4520 + +--------------------- +SHARK GRID GENERATION +--------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit +Diffuse basis detected: some atoms will have their outermost + angular grid increased by 1. +Steep s-basis detected: some atoms will have their radial + grid points doubled. + +Total number of grid points ... 20106 +Total number of batches ... 315 +Average number of points per batch ... 63 +Average number of grid points per atom ... 6702 +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 0.3 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 11.4 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +Occupation numbers will be reassigned to an Aufbau configuration + **** ENERGY FILE WAS UPDATED (ho-h_cas_aDZ_scanSA.en.tmp) **** +Finished Guess after 0.3 sec +Maximum memory used throughout the entire GUESS-calculation: 3.6 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + ORCA-CASSCF +------------------------------------------------------------------------------- + +Setting up the integral package ... Building the CAS space ... done (35 configurations for Mult=3) +Building the CAS space ... done (45 configurations for Mult=1) + +SYSTEM-SPECIFIC SETTINGS: +Number of active electrons ... 6 +Number of active orbitals ... 5 +Total number of electrons ... 10 +Total number of orbitals ... 41 + +Determined orbital ranges: + Internal 0 - 1 ( 2 orbitals) + Active 2 - 6 ( 5 orbitals) + External 7 - 40 ( 34 orbitals) +Number of rotation parameters ... 248 + +CI-STEP: +CI strategy ... General CI +Number of multiplicity blocks ... 2 +BLOCK 0 WEIGHT= 0.5000 + Multiplicity ... 3 + #(Configurations) ... 35 + #(CSFs) ... 45 + #(Roots) ... 1 + ROOT=0 WEIGHT= 0.500000 + +BLOCK 1 WEIGHT= 0.5000 + Multiplicity ... 1 + #(Configurations) ... 45 + #(CSFs) ... 50 + #(Roots) ... 2 + ROOT=0 WEIGHT= 0.250000 + ROOT=1 WEIGHT= 0.250000 + + PrintLevel ... 1 + N(GuessMat) ... 2048 + MaxDim(CI) ... 10 + MaxIter(CI) ... 64 + Energy Tolerance CI ... 2.50e-09 + Residual Tolerance CI ... 2.50e-09 + Shift(CI) ... 1.00e-04 + +INTEGRAL-TRANSFORMATION-STEP: + Algorithm ... EXACT + +ORBITAL-IMPROVEMENT-STEP: + Algorithm ... SuperCI(PT) + Default Parametrization ... CAYLEY + Act-Act rotations ... depends on algorithm used + + Note: SuperCI(PT) will ignore FreezeIE, FreezeAct and FreezeGrad. In general Default settings are encouraged. + In conjunction with ShiftUp, ShiftDn or GradScaling the performance of SuperCI(PT) is less optimal. + + MaxRot ... 2.00e-01 + Max. no of vectors (DIIS) ... 15 + DThresh (cut-off) metric ... 1.00e-06 + Switch step at gradient ... 3.00e-02 + Switch step at iteration ... 50 + Switch step to ... SuperCI(PT) + +SCF-SETTINGS: + Incremental ... on + RIJCOSX approximation ... off + RI-JK approximation ... off + AO integral handling ... DIRECT + Integral Neglect Thresh ... 2.50e-11 + Primitive cutoff TCut ... 2.50e-12 + Energy convergence tolerance ... 2.50e-08 + Orbital gradient convergence ... 2.50e-04 + Max. number of iterations ... 75 + + +FINAL ORBITALS: + Active Orbitals ... natural + Internal Orbitals ... canonical + External Orbitals ... canonical + +------------------ +CAS-SCF ITERATIONS +------------------ + + +MACRO-ITERATION 1: + --- Inactive Energy E0 = -63.22239918 Eh +CI-ITERATION 0: + -75.844850096 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -76.035662347 0.000000000000 ( 0.00) + -75.825436436 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + + <<<<<<<<<<<<<<<<<>>>>>>>>>>>>>>>>> + +BLOCK 0 MULT= 3 NROOTS= 1 +ROOT 0: E= -75.8448500962 Eh + 0.98072 [ 34]: 22110 + 0.00913 [ 22]: 20112 + 0.00310 [ 19]: 12120 + +BLOCK 1 MULT= 1 NROOTS= 2 +ROOT 0: E= -76.0356623465 Eh + 0.93859 [ 44]: 22200 + 0.02928 [ 25]: 12210 + 0.00994 [ 37]: 21201 + 0.00785 [ 29]: 20202 + 0.00437 [ 9]: 02220 + 0.00398 [ 17]: 11211 + 0.00305 [ 38]: 21210 +ROOT 1: E= -75.8254364363 Eh 5.721 eV 46139.3 cm**-1 + 0.97401 [ 43]: 22110 + 0.01004 [ 23]: 12120 + 0.00929 [ 27]: 20112 + 0.00314 [ 35]: 21111 + + <<<<<<<<<<<<<<<<<>>>>>>>>>>>>>>>>> + + E(CAS)= -75.887699744 Eh DE= 0.000000e+00 + --- Energy gap subspaces: Ext-Act = -0.504 Act-Int = 0.471 + N(occ)= 1.98205 1.97273 1.24976 0.76763 0.02783 + ||g|| = 6.834959e-02 Max(G)= -6.273271e-02 Rot=6,0 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.005645560 Max(X)(3,1) = -0.003290989 + --- SFit(Active Orbitals) + +MACRO-ITERATION 2: + --- Inactive Energy E0 = -63.21937810 Eh +CI-ITERATION 0: + -75.844928133 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -76.035758889 0.000000000000 ( 0.00) + -75.825480534 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.887773922 Eh DE= -7.417837e-05 + --- Energy gap subspaces: Ext-Act = -0.503 Act-Int = 0.469 + N(occ)= 1.98211 1.97274 1.24976 0.76758 0.02781 + ||g|| = 6.036410e-03 Max(G)= -1.937487e-03 Rot=6,0 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.002449851 Max(X)(13,5) = -0.001240954 + --- SFit(Active Orbitals) + +MACRO-ITERATION 3: + --- Inactive Energy E0 = -63.21862836 Eh +CI-ITERATION 0: + -75.844951192 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -76.035720503 0.000000000000 ( 0.00) + -75.825490879 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.887778441 Eh DE= -4.519200e-06 + --- Energy gap subspaces: Ext-Act = -0.503 Act-Int = 0.469 + N(occ)= 1.98214 1.97273 1.24976 0.76754 0.02783 + ||g|| = 2.411114e-03 Max(G)= -1.034122e-03 Rot=6,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.001527598 Max(X)(2,1) = -0.000904498 + --- SFit(Active Orbitals) + +MACRO-ITERATION 4: + --- Inactive Energy E0 = -63.21700303 Eh +CI-ITERATION 0: + -75.844963287 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -76.035697581 0.000000000000 ( 0.00) + -75.825496159 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.887780078 Eh DE= -1.636984e-06 + --- Energy gap subspaces: Ext-Act = -0.502 Act-Int = 0.468 + N(occ)= 1.98219 1.97272 1.24976 0.76749 0.02784 + ||g|| = 7.677301e-04 Max(G)= -2.664548e-04 Rot=6,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.000901554 Max(X)(2,1) = -0.000506770 + --- SFit(Active Orbitals) + +MACRO-ITERATION 5: + --- Inactive Energy E0 = -63.21612327 Eh +CI-ITERATION 0: + -75.844967706 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -76.035689329 0.000000000000 ( 0.00) + -75.825497278 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.887780505 Eh DE= -4.263203e-07 + --- Energy gap subspaces: Ext-Act = -0.502 Act-Int = 0.468 + N(occ)= 1.98223 1.97270 1.24976 0.76745 0.02786 + ||g|| = 4.415385e-04 Max(G)= -2.140890e-04 Rot=6,0 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.000460503 Max(X)(3,1) = 0.000196971 + --- SFit(Active Orbitals) + +MACRO-ITERATION 6: + --- Inactive Energy E0 = -63.21607109 Eh +CI-ITERATION 0: + -75.844970108 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -76.035685139 0.000000000000 ( 0.00) + -75.825497199 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.887780638 Eh DE= -1.334543e-07 + --- Energy gap subspaces: Ext-Act = -0.502 Act-Int = 0.468 + N(occ)= 1.98225 1.97269 1.24976 0.76742 0.02788 + ||g|| = 2.119764e-04 Max(G)= -5.755210e-05 Rot=20,1 + ---- THE CAS-SCF GRADIENT HAS CONVERGED ---- + --- FINALIZING ORBITALS --- + ---- DOING ONE FINAL ITERATION FOR PRINTING ---- + --- Canonicalize Internal Space + --- Canonicalize External Space + +MACRO-ITERATION 7: + --- Inactive Energy E0 = -63.21607109 Eh + --- All densities will be recomputed +CI-ITERATION 0: + -75.844970108 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -76.035685139 0.000000000000 ( 0.19) + -75.825497199 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.887780638 Eh DE= -2.842171e-13 + --- Energy gap subspaces: Ext-Act = -0.502 Act-Int = 0.468 + N(occ)= 1.98226 1.97269 1.24976 0.76745 0.02784 + ||g|| = 2.119764e-04 Max(G)= -5.807080e-05 Rot=20,1 +-------------- +CASSCF RESULTS +-------------- + +Final CASSCF energy : -75.887780638 Eh -2065.0115 eV + + +--------------------------------------------- +CAS-SCF STATES FOR BLOCK 0 MULT= 3 NROOTS= 1 +--------------------------------------------- + +ROOT 0: E= -75.8449701076 Eh + 0.98083 [ 34]: 22110 + 0.00917 [ 22]: 20112 + 0.00308 [ 19]: 12120 + + +--------------------------------------------- +CAS-SCF STATES FOR BLOCK 1 MULT= 1 NROOTS= 2 +--------------------------------------------- + +ROOT 0: E= -76.0356851387 Eh + 0.93910 [ 44]: 22200 + 0.02888 [ 25]: 12210 + 0.01000 [ 37]: 21201 + 0.00790 [ 29]: 20202 + 0.00435 [ 9]: 02220 + 0.00403 [ 17]: 11211 + 0.00296 [ 38]: 21210 +ROOT 1: E= -75.8254971986 Eh 5.720 eV 46130.9 cm**-1 + 0.97392 [ 43]: 22110 + 0.01004 [ 23]: 12120 + 0.00934 [ 27]: 20112 + 0.00326 [ 35]: 21111 + + +----------------------------- +SA-CASSCF TRANSITION ENERGIES +------------------------------ + +LOWEST ROOT (ROOT 0 ,MULT 1) = -76.035685139 Eh -2069.036 eV + +STATE ROOT MULT DE/a.u. DE/eV DE/cm**-1 + 1: 0 3 0.190715 5.190 41857.1 + 2: 1 1 0.210188 5.720 46130.9 + + +-------------- +DENSITY MATRIX +-------------- + + 0 1 2 3 4 + 0 1.982256 -0.000000 -0.000000 -0.000000 -0.000000 + 1 -0.000000 1.972692 -0.000000 0.000000 -0.000000 + 2 -0.000000 -0.000000 1.249761 0.000000 -0.000000 + 3 -0.000000 0.000000 0.000000 0.767449 -0.000000 + 4 -0.000000 -0.000000 -0.000000 -0.000000 0.027841 +Trace of the electron density: 6.000000 +Extracting Spin-Density from 2-RDM (MULT=3) ... done +Extracting Spin-Density from 2-RDM (MULT=1) ... done + +------------------- +SPIN-DENSITY MATRIX +------------------- + + 0 1 2 3 4 + 0 0.002620 0.000882 0.000000 0.027092 -0.014176 + 1 0.000882 0.000329 0.000000 0.013616 0.008603 + 2 0.000000 0.000000 0.499141 0.000000 0.000000 + 3 0.027092 0.013616 0.000000 0.496363 0.003545 + 4 -0.014176 0.008603 0.000000 0.003545 0.001548 +Trace of the spin density: 1.000000 + +----------------- +ENERGY COMPONENTS +----------------- + +One electron energy : -120.169604146 Eh -3269.9812 eV +Two electron energy : 35.914639036 Eh 977.2870 eV +Nuclear repulsion energy : 8.367184472 Eh 227.6827 eV + ---------------- + -75.887780638 + +Kinetic energy : 75.868802828 Eh 2064.4951 eV +Potential energy : -151.756583466 Eh -4129.5066 eV +Virial ratio : -2.000250140 + ---------------- + -75.887780638 + +Core energy : -63.216071089 Eh -1720.1967 eV + + +---------------------------- +LOEWDIN REDUCED ACTIVE MOs +---------------------------- + + 0 1 2 3 4 5 + -20.72799 -1.28120 -0.79844 -0.81357 -0.41409 -0.00670 + 2.00000 2.00000 1.98226 1.97269 1.24976 0.76745 + -------- -------- -------- -------- -------- -------- + 0 O s 99.4 67.6 1.3 1.1 0.0 12.9 + 0 O pz 0.0 0.0 0.0 0.0 91.6 0.0 + 0 O px 0.0 7.3 13.3 51.0 0.0 1.0 + 0 O py 0.0 2.5 56.3 14.0 0.0 13.0 + 1 H s 0.0 3.5 4.3 22.2 0.0 16.0 + 1 H px 0.3 7.8 0.4 2.4 0.0 1.8 + 2 H s 0.0 4.2 17.0 4.1 0.0 38.6 + 2 H py 0.2 6.8 2.0 0.8 0.0 13.9 + + 6 7 8 9 10 11 + 0.56364 0.06194 0.11886 0.16723 0.17389 0.21848 + 0.02784 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 O s 3.0 0.6 7.9 0.0 11.8 0.1 + 0 O pz 0.0 0.0 0.0 92.3 0.0 0.0 + 0 O px 39.0 2.5 12.6 0.0 31.9 38.6 + 0 O py 6.0 8.4 7.8 0.0 34.9 31.7 + 0 O dx2y2 7.9 0.1 0.6 0.0 0.1 5.0 + 1 H s 29.2 75.7 4.9 0.0 3.9 6.1 + 1 H px 8.3 1.3 0.1 0.0 0.9 1.8 + 2 H s 2.3 10.1 62.6 0.0 10.9 5.9 + + +------------------------------------------------------------- + Forming the transition density ... done in 0.1 sec +------------------------------------------------------------- +Memory for address arrays ... done +Make address arrays ... done +Memory for buffers ... done +Setting up spin-function prototypes ... (MAXOPEN=4) 2 4 6 done +Trivial cases - DOMO's ... done ( 0.0 MB) +Number of open shells ... 2 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Number of open shells ... 4 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Coupling container construction done +Memory for address arrays ... done +Make address arrays ... done +Memory for buffers ... done +Setting up spin-function prototypes ... (MAXOPEN=4) 0 2 4 6 done +Trivial cases - DOMO's ... done ( 0.0 MB) +Number of open shells ... 0 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Number of open shells ... 2 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Number of open shells ... 4 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Coupling container construction done + +-------------- +CASSCF TIMINGS +-------------- + +Total time ... 5.1 sec +Sum of individual times ... 4.1 sec ( 81.3%) + +Calculation of AO operators + F(Core) operator ... 0.1 sec ( 1.2%) + G(Act) operator ... 0.1 sec ( 1.2%) +Calculation of MO transformed quantities + J(MO) operators ... 1.7 sec ( 33.6%) + AO->MO one electron integrals ... 0.0 sec ( 0.0%) +Configuration interaction steps + CI-setup phase ... 0.2 sec ( 3.6%) + CI-solution phase ... 1.9 sec ( 37.1%) + Generation of densities ... 0.0 sec ( 0.2%) +Orbital improvement steps + Orbital gradient ... 0.0 sec ( 0.1%) + O(1) converger ... 0.1 sec ( 1.2%) +CPCM steps + Total CPCM time ... 0.0 sec ( 0.1%) +Properties ... 0.1 sec ( 2.9%) + SOC integral calculation ... 0.0 sec ( 0.0%) + SSC RMEs (incl. integrals) ... 0.0 sec ( 0.0%) + SOC RMEs ... 0.0 sec ( 0.0%) + +Maximum memory used throughout the entire CASSCF-calculation: 38.1 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +------------------------------------------------------------------------------ + ORCA PROPERTY INTEGRAL CALCULATIONS +------------------------------------------------------------------------------ + +GBWName ... ho-h_cas_aDZ_scanSA.gbw +Number of atoms ... 3 +Number of basis functions ... 47 +Max core memory ... 2000 MB + +Dipole integrals ... YES +Quadrupole integrals ... NO +Linear momentum integrals ... NO +Angular momentum integrals ... YES +Higher moments length integrals ... NO +Higher moments velocity integrals ... NO +Kinetic energy integrals ... NO +GIAO right hand sides ... NO +GIAO dipole derivative integrals ... NO +SOC integrals ... NO +EPR diamagnetic integrals (GIAO) ... NO +EPR gauge integrals ... NO +Field gradient integrals ... NO ( 0 nuclei) +Spin-dipole/Fermi contact integrals ... NO ( 0 nuclei) +Contact density integrals ... NO ( 0 nuclei) +Nucleus-orbit integrals ... NO ( 0 nuclei) +Geometric perturbations ... NO ( 3 nuclei) + +Choice of electric origin ... Center of mass +Position of electric origin ... ( -0.3368, -1.4731, -0.0080) +Choice of magnetic origin ... GIAO +Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) + +Calculating integrals ... Electric Dipole (Length) done ( 0.0 sec) +Calculating integrals ... Angular Momentum (ElOri) done ( 0.0 sec) + +Property integrals calculated in 0.0 sec + +Maximum memory used throughout the entire PROPINT-calculation: 3.7 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + ORCA-CASSCF +------------------------------------------------------------------------------- + +Setting up the integral package ... done + + +========================================== +CASSCF UV, CD spectra and dipole moments +========================================== + +---------------------------------------------------------------------------------------------------- + ABSORPTION SPECTRUM VIA TRANSITION ELECTRIC DIPOLE MOMENTS +---------------------------------------------------------------------------------------------------- + Transition Energy Energy Wavelength fosc(D2) D2 DX DY DZ + (eV) (cm-1) (nm) (au**2) (au) (au) (au) +---------------------------------------------------------------------------------------------------- + 0-1A -> 1-1A 5.719505 46130.9 216.8 0.005645645 0.04029 -0.00000 -0.00000 -0.20072 + +------------------------------------------------------------------------------------------ + CD SPECTRUM VIA TRANSITION ELECTRIC DIPOLE MOMENTS +------------------------------------------------------------------------------------------ + Transition Energy Energy Wavelength R MX MY MZ + (eV) (cm-1) (nm) (1e40*cgs) (au) (au) (au) +------------------------------------------------------------------------------------------ + 0-1A -> 1-1A 5.719505 46130.9 216.8 0.00000 0.19995 -0.04155 0.00000 +Calculating Transition_Moments ... + +-------------- +CASSCF TIMINGS +-------------- + +Total time ... 0.4 sec +Sum of individual times ... 0.2 sec ( 46.5%) + +Calculation of AO operators +Calculation of MO transformed quantities +Configuration interaction steps + CI-setup phase ... 0.2 sec ( 46.5%) +Orbital improvement steps + +Maximum memory used throughout the entire CASSCF-calculation: 38.2 MB + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -75.887780638114 +------------------------- -------------------- + + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) +Two-electron gradient (SHARK) ... done ( 0.0 sec) + +WARNING: THERE ARE 3 CONSTRAINED CARTESIAN COORDINATES + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 O : -0.004257793 0.017797702 0.000000000 + 2 H : 0.001538222 0.000883131 0.000000000 + 3 H : 0.002719572 -0.018680833 0.000000000 + +Difference to translation invariance: + : 0.0000000000 0.0000000000 0.0000000000 + +Difference to rotation invariance: + : -0.0000000000 0.0000000000 -0.0000073945 + +Norm of the Cartesian gradient ... 0.0263515207 +RMS gradient ... 0.0087838402 +MAX gradient ... 0.0186808333 + +------- +TIMINGS +------- + +Total SCF gradient time .... 0.030 sec + +Densities .... 0.002 sec ( 6.8%) +One electron gradient .... 0.004 sec ( 14.0%) +Two electron gradient .... 0.020 sec ( 67.5%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 14.9 MB +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (2022 redundants) done +Validating the new internal coordinates .... (2022 redundants) done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 3 +Number of internal coordinates .... 3 +Current Energy .... -75.887780638 Eh +Current gradient norm .... 0.026351521 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.300 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.999888097 +Lowest eigenvalues of augmented Hessian: + -0.000030200 0.116633351 0.583104589 +Length of the computed step .... 0.014961397 +The final length of the internal step .... 0.014961397 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0086379666 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0053733187 RMS(Int)= 0.0086379755 +Imposing constraints: + Iter 0: RMS(Cart)= 0.0000000000 RMS(Int)= 0.0000000000 +CONVERGED +done +Storing new coordinates .... done +The predicted energy change is .... -0.000015103 +Previously predicted energy change .... -0.000075849 +Actually observed energy change .... -0.000095141 +Ratio of predicted to observed change .... 1.254346163 +New trust radius .... 0.300000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0000951409 0.0000050000 NO + RMS gradient 0.0014033146 0.0001000000 NO + MAX gradient 0.0019534727 0.0003000000 NO + RMS step 0.0086379666 0.0020000000 NO + MAX step 0.0149452732 0.0040000000 NO + ........................................................ + Max(Bonds) 0.0004 Max(Angles) 0.86 + Max(Dihed) 0.00 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(H 1,O 0) 1.0039 0.001446 -0.0004 1.0035 + 2. B(H 2,O 0) 1.1067 -0.018855 0.0000 1.1067 C + 3. A(H 1,O 0,H 2) 101.00 -0.001953 0.86 101.86 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 7.168 %) +Internal coordinates : 0.000 s ( 0.450 %) +B/P matrices and projection : 0.000 s ( 3.151 %) +Hessian update/contruction : 0.001 s (46.226 %) +Making the step : 0.000 s ( 1.073 %) +Converting the step to Cartesian: 0.000 s ( 0.900 %) +Storing new data : 0.001 s (18.490 %) +Checking convergence : 0.000 s ( 0.277 %) +Final printing : 0.001 s (22.230 %) +Total time : 0.003 s + +Time for energy+gradient : 13.961 s +Time for complete geometry iter : 15.287 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 4 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + O -0.225336 -0.832827 -0.004254 + H 0.772626 -0.938072 -0.004254 + H -0.337858 0.268104 -0.004254 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 O 8.0000 0 15.999 -0.425822 -1.573816 -0.008039 + 1 H 1.0000 0 1.008 1.460051 -1.772700 -0.008039 + 2 H 1.0000 0 1.008 -0.638460 0.506643 -0.008039 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + H 1 0 0 1.003495402950 0.00000000 0.00000000 + H 1 2 0 1.106666665852 101.85591606 0.00000000 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + H 1 0 0 1.896331488225 0.00000000 0.00000000 + H 1 2 0 2.091296920000 101.85591606 0.00000000 + + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021, v3 2022-2024 +------------------------------------------------------------------------------ + + +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 3 +Number of basis functions ... 47 +Number of shells ... 25 +Maximum angular momentum ... 2 +Integral batch strategy ... SHARK/LIBINT Hybrid +RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) +Printlevel ... 1 +Contraction scheme used ... PARTIAL GENERAL contraction +Prescreening option ... SCHWARTZ + Thresh ... 2.500e-11 + Tcut ... 2.500e-12 + Tpresel ... 2.500e-12 +Coulomb Range Separation ... NOT USED +Exchange Range Separation ... NOT USED +Multipole approximations ... NOT USED +Finite Nucleus Model ... NOT USED +CABS basis ... NOT available +Auxiliary Coulomb fitting basis ... NOT available +Auxiliary J/K fitting basis ... NOT available +Auxiliary Correlation fitting basis ... NOT available +Auxiliary 'external' fitting basis ... NOT available + +Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 25 +Save PGC pre-screening integrals ... done ( 0.0 sec) Dimension = 25 +Calculate PGC overlap integrals ... done ( 0.0 sec) Dimension = 19 +Calculating pre-screening integrals (ORCA) ... done ( 0.1 sec) Dimension = 19 +Check shell pair data ... done ( 0.0 sec) +Shell pair information +Shell pair cut-off parameter TPreSel ... 2.5e-12 +Total number of shell pairs ... 325 +Shell pairs after pre-screening ... 325 +Total number of primitive shell pairs ... 505 +Primitive shell pairs kept ... 493 + la=0 lb=0: 136 shell pairs + la=1 lb=0: 112 shell pairs + la=1 lb=1: 28 shell pairs + la=2 lb=0: 32 shell pairs + la=2 lb=1: 14 shell pairs + la=2 lb=2: 3 shell pairs + +Calculating one electron integrals ... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 8.366812025090 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 3.223e-03 +Time for diagonalization ... 0.000 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.001 sec +Total time needed ... 0.005 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit +Diffuse basis detected: some atoms will have their outermost + angular grid increased by 1. + +Total number of grid points ... 13561 +Total number of batches ... 213 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4520 + +--------------------- +SHARK GRID GENERATION +--------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit +Diffuse basis detected: some atoms will have their outermost + angular grid increased by 1. +Steep s-basis detected: some atoms will have their radial + grid points doubled. + +Total number of grid points ... 20110 +Total number of batches ... 315 +Average number of points per batch ... 63 +Average number of grid points per atom ... 6703 +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 0.3 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 11.4 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +Occupation numbers will be reassigned to an Aufbau configuration + **** ENERGY FILE WAS UPDATED (ho-h_cas_aDZ_scanSA.en.tmp) **** +Finished Guess after 0.3 sec +Maximum memory used throughout the entire GUESS-calculation: 3.6 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + ORCA-CASSCF +------------------------------------------------------------------------------- + +Setting up the integral package ... Building the CAS space ... done (35 configurations for Mult=3) +Building the CAS space ... done (45 configurations for Mult=1) + +SYSTEM-SPECIFIC SETTINGS: +Number of active electrons ... 6 +Number of active orbitals ... 5 +Total number of electrons ... 10 +Total number of orbitals ... 41 + +Determined orbital ranges: + Internal 0 - 1 ( 2 orbitals) + Active 2 - 6 ( 5 orbitals) + External 7 - 40 ( 34 orbitals) +Number of rotation parameters ... 248 + +CI-STEP: +CI strategy ... General CI +Number of multiplicity blocks ... 2 +BLOCK 0 WEIGHT= 0.5000 + Multiplicity ... 3 + #(Configurations) ... 35 + #(CSFs) ... 45 + #(Roots) ... 1 + ROOT=0 WEIGHT= 0.500000 + +BLOCK 1 WEIGHT= 0.5000 + Multiplicity ... 1 + #(Configurations) ... 45 + #(CSFs) ... 50 + #(Roots) ... 2 + ROOT=0 WEIGHT= 0.250000 + ROOT=1 WEIGHT= 0.250000 + + PrintLevel ... 1 + N(GuessMat) ... 2048 + MaxDim(CI) ... 10 + MaxIter(CI) ... 64 + Energy Tolerance CI ... 2.50e-09 + Residual Tolerance CI ... 2.50e-09 + Shift(CI) ... 1.00e-04 + +INTEGRAL-TRANSFORMATION-STEP: + Algorithm ... EXACT + +ORBITAL-IMPROVEMENT-STEP: + Algorithm ... SuperCI(PT) + Default Parametrization ... CAYLEY + Act-Act rotations ... depends on algorithm used + + Note: SuperCI(PT) will ignore FreezeIE, FreezeAct and FreezeGrad. In general Default settings are encouraged. + In conjunction with ShiftUp, ShiftDn or GradScaling the performance of SuperCI(PT) is less optimal. + + MaxRot ... 2.00e-01 + Max. no of vectors (DIIS) ... 15 + DThresh (cut-off) metric ... 1.00e-06 + Switch step at gradient ... 3.00e-02 + Switch step at iteration ... 50 + Switch step to ... SuperCI(PT) + +SCF-SETTINGS: + Incremental ... on + RIJCOSX approximation ... off + RI-JK approximation ... off + AO integral handling ... DIRECT + Integral Neglect Thresh ... 2.50e-11 + Primitive cutoff TCut ... 2.50e-12 + Energy convergence tolerance ... 2.50e-08 + Orbital gradient convergence ... 2.50e-04 + Max. number of iterations ... 75 + + +FINAL ORBITALS: + Active Orbitals ... natural + Internal Orbitals ... canonical + External Orbitals ... canonical + +------------------ +CAS-SCF ITERATIONS +------------------ + + +MACRO-ITERATION 1: + --- Inactive Energy E0 = -63.21899950 Eh +CI-ITERATION 0: + -75.844951506 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -76.035704699 0.000000000000 ( 0.00) + -75.825530484 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + + <<<<<<<<<<<<<<<<<>>>>>>>>>>>>>>>>> + +BLOCK 0 MULT= 3 NROOTS= 1 +ROOT 0: E= -75.8449515065 Eh + 0.98086 [ 34]: 22110 + 0.00916 [ 22]: 20112 + 0.00311 [ 19]: 12120 + +BLOCK 1 MULT= 1 NROOTS= 2 +ROOT 0: E= -76.0357046988 Eh + 0.93909 [ 44]: 22200 + 0.02899 [ 25]: 12210 + 0.01000 [ 37]: 21201 + 0.00787 [ 29]: 20202 + 0.00438 [ 9]: 02220 + 0.00401 [ 17]: 11211 + 0.00288 [ 38]: 21210 +ROOT 1: E= -75.8255304844 Eh 5.719 eV 46127.9 cm**-1 + 0.97394 [ 43]: 22110 + 0.01010 [ 23]: 12120 + 0.00932 [ 27]: 20112 + 0.00323 [ 35]: 21111 + + <<<<<<<<<<<<<<<<<>>>>>>>>>>>>>>>>> + + E(CAS)= -75.887784549 Eh DE= 0.000000e+00 + --- Energy gap subspaces: Ext-Act = -0.503 Act-Int = 0.467 + N(occ)= 1.98222 1.97279 1.24976 0.76749 0.02775 + ||g|| = 1.471081e-02 Max(G)= -5.679914e-03 Rot=6,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.002538182 Max(X)(13,5) = -0.001069638 + --- SFit(Active Orbitals) + +MACRO-ITERATION 2: + --- Inactive Energy E0 = -63.21891115 Eh +CI-ITERATION 0: + -75.845013917 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -76.035615178 0.000000000000 ( 0.00) + -75.825550821 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.887798458 Eh DE= -1.390922e-05 + --- Energy gap subspaces: Ext-Act = -0.503 Act-Int = 0.467 + N(occ)= 1.98223 1.97277 1.24976 0.76748 0.02776 + ||g|| = 2.911198e-03 Max(G)= -1.032811e-03 Rot=6,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.001345613 Max(X)(2,1) = 0.000806482 + --- SFit(Active Orbitals) + +MACRO-ITERATION 3: + --- Inactive Energy E0 = -63.21732352 Eh +CI-ITERATION 0: + -75.845020855 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -76.035605255 0.000000000000 ( 0.00) + -75.825551663 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.887799657 Eh DE= -1.198804e-06 + --- Energy gap subspaces: Ext-Act = -0.503 Act-Int = 0.466 + N(occ)= 1.98225 1.97277 1.24976 0.76746 0.02776 + ||g|| = 1.163275e-03 Max(G)= -5.303499e-04 Rot=6,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.000911446 Max(X)(2,1) = 0.000720399 + --- SFit(Active Orbitals) + +MACRO-ITERATION 4: + --- Inactive Energy E0 = -63.21559107 Eh +CI-ITERATION 0: + -75.845027389 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -76.035590861 0.000000000000 ( 0.00) + -75.825554507 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.887800037 Eh DE= -3.796085e-07 + --- Energy gap subspaces: Ext-Act = -0.503 Act-Int = 0.466 + N(occ)= 1.98228 1.97277 1.24976 0.76744 0.02776 + ||g|| = 4.053798e-04 Max(G)= -1.430354e-04 Rot=5,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.000481173 Max(X)(2,1) = 0.000393649 + --- SFit(Active Orbitals) + +MACRO-ITERATION 5: + --- Inactive Energy E0 = -63.21422536 Eh +CI-ITERATION 0: + -75.845030608 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -76.035583861 0.000000000000 ( 0.00) + -75.825555361 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.887800109 Eh DE= -7.276337e-08 + --- Energy gap subspaces: Ext-Act = -0.503 Act-Int = 0.465 + N(occ)= 1.98230 1.97277 1.24976 0.76742 0.02776 + ||g|| = 1.430224e-04 Max(G)= -5.114153e-05 Rot=28,3 + ---- THE CAS-SCF GRADIENT HAS CONVERGED ---- + --- FINALIZING ORBITALS --- + ---- DOING ONE FINAL ITERATION FOR PRINTING ---- + --- Canonicalize Internal Space + --- Canonicalize External Space + +MACRO-ITERATION 6: + --- Inactive Energy E0 = -63.21422536 Eh + --- All densities will be recomputed +CI-ITERATION 0: + -75.845030608 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -76.035583861 0.000000000000 ( 0.00) + -75.825555361 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.887800109 Eh DE= 4.675371e-12 + --- Energy gap subspaces: Ext-Act = -0.503 Act-Int = 0.465 + N(occ)= 1.98230 1.97277 1.24976 0.76742 0.02775 + ||g|| = 1.430224e-04 Max(G)= 5.094573e-05 Rot=28,3 +-------------- +CASSCF RESULTS +-------------- + +Final CASSCF energy : -75.887800109 Eh -2065.0120 eV + + +--------------------------------------------- +CAS-SCF STATES FOR BLOCK 0 MULT= 3 NROOTS= 1 +--------------------------------------------- + +ROOT 0: E= -75.8450306078 Eh + 0.98088 [ 34]: 22110 + 0.00913 [ 22]: 20112 + 0.00307 [ 19]: 12120 + + +--------------------------------------------- +CAS-SCF STATES FOR BLOCK 1 MULT= 1 NROOTS= 2 +--------------------------------------------- + +ROOT 0: E= -76.0355838609 Eh + 0.93924 [ 44]: 22200 + 0.02881 [ 25]: 12210 + 0.00996 [ 37]: 21201 + 0.00786 [ 29]: 20202 + 0.00434 [ 9]: 02220 + 0.00402 [ 17]: 11211 + 0.00299 [ 38]: 21210 +ROOT 1: E= -75.8255553613 Eh 5.715 eV 46095.9 cm**-1 + 0.97394 [ 43]: 22110 + 0.01005 [ 23]: 12120 + 0.00930 [ 27]: 20112 + 0.00328 [ 35]: 21111 + + +----------------------------- +SA-CASSCF TRANSITION ENERGIES +------------------------------ + +LOWEST ROOT (ROOT 0 ,MULT 1) = -76.035583861 Eh -2069.033 eV + +STATE ROOT MULT DE/a.u. DE/eV DE/cm**-1 + 1: 0 3 0.190553 5.185 41821.6 + 2: 1 1 0.210028 5.715 46095.9 + + +-------------- +DENSITY MATRIX +-------------- + + 0 1 2 3 4 + 0 1.982297 0.000000 -0.000000 -0.000000 0.000000 + 1 0.000000 1.972767 -0.000000 0.000000 0.000000 + 2 -0.000000 -0.000000 1.249761 -0.000000 0.000000 + 3 -0.000000 0.000000 -0.000000 0.767422 -0.000000 + 4 0.000000 0.000000 0.000000 -0.000000 0.027754 +Trace of the electron density: 6.000000 +Extracting Spin-Density from 2-RDM (MULT=3) ... done +Extracting Spin-Density from 2-RDM (MULT=1) ... done + +------------------- +SPIN-DENSITY MATRIX +------------------- + + 0 1 2 3 4 + 0 0.002603 0.000886 0.000000 0.027020 0.014195 + 1 0.000886 0.000346 0.000000 0.013695 -0.008427 + 2 0.000000 0.000000 0.499142 -0.000000 0.000000 + 3 0.027020 0.013695 -0.000000 0.496365 -0.003500 + 4 0.014195 -0.008427 0.000000 -0.003500 0.001543 +Trace of the spin density: 1.000000 + +----------------- +ENERGY COMPONENTS +----------------- + +One electron energy : -120.170020884 Eh -3269.9925 eV +Two electron energy : 35.915408749 Eh 977.3080 eV +Nuclear repulsion energy : 8.366812025 Eh 227.6725 eV + ---------------- + -75.887800109 + +Kinetic energy : 75.868728704 Eh 2064.4931 eV +Potential energy : -151.756528813 Eh -4129.5051 eV +Virial ratio : -2.000251374 + ---------------- + -75.887800109 + +Core energy : -63.214225363 Eh -1720.1465 eV + + +---------------------------- +LOEWDIN REDUCED ACTIVE MOs +---------------------------- + + 0 1 2 3 4 5 + -20.72781 -1.27998 -0.79846 -0.81471 -0.41399 -0.00671 + 2.00000 2.00000 1.98230 1.97277 1.24976 0.76742 + -------- -------- -------- -------- -------- -------- + 0 O s 99.4 67.5 1.4 1.1 0.0 13.0 + 0 O pz 0.0 0.0 0.0 0.0 91.6 0.0 + 0 O px 0.0 7.4 13.4 50.9 0.0 1.0 + 0 O py 0.0 2.5 56.2 14.1 0.0 12.9 + 1 H s 0.0 3.5 4.3 22.3 0.0 16.0 + 1 H px 0.3 7.8 0.3 2.4 0.0 1.7 + 2 H s 0.0 4.1 17.0 4.2 0.0 38.7 + 2 H py 0.2 6.8 2.0 0.8 0.0 13.8 + + 6 7 8 9 10 11 + 0.56457 0.06185 0.11902 0.16716 0.17370 0.21867 + 0.02775 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 O s 3.0 0.6 8.0 0.0 11.5 0.1 + 0 O pz 0.0 0.0 0.0 92.3 0.0 0.0 + 0 O px 39.0 2.5 12.5 0.0 32.0 38.5 + 0 O py 6.1 8.4 7.8 0.0 34.8 31.7 + 0 O dx2y2 7.9 0.1 0.6 0.0 0.1 5.0 + 1 H s 29.2 75.8 4.8 0.0 3.9 6.1 + 1 H px 8.3 1.3 0.1 0.0 0.9 1.8 + 1 H py 0.2 0.3 0.7 0.0 2.1 5.1 + 2 H s 2.3 10.1 62.8 0.0 10.9 5.8 + + +------------------------------------------------------------- + Forming the transition density ... done in 0.0 sec +------------------------------------------------------------- +Memory for address arrays ... done +Make address arrays ... done +Memory for buffers ... done +Setting up spin-function prototypes ... (MAXOPEN=4) 2 4 6 done +Trivial cases - DOMO's ... done ( 0.0 MB) +Number of open shells ... 2 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Number of open shells ... 4 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Coupling container construction done +Memory for address arrays ... done +Make address arrays ... done +Memory for buffers ... done +Setting up spin-function prototypes ... (MAXOPEN=4) 0 2 4 6 done +Trivial cases - DOMO's ... done ( 0.0 MB) +Number of open shells ... 0 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Number of open shells ... 2 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Number of open shells ... 4 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Coupling container construction done + +-------------- +CASSCF TIMINGS +-------------- + +Total time ... 4.8 sec +Sum of individual times ... 4.3 sec ( 90.6%) + +Calculation of AO operators + F(Core) operator ... 0.0 sec ( 0.9%) + G(Act) operator ... 0.1 sec ( 1.7%) +Calculation of MO transformed quantities + J(MO) operators ... 1.9 sec ( 38.9%) + AO->MO one electron integrals ... 0.0 sec ( 0.0%) +Configuration interaction steps + CI-setup phase ... 0.2 sec ( 4.0%) + CI-solution phase ... 2.1 sec ( 44.2%) + Generation of densities ... 0.0 sec ( 0.2%) +Orbital improvement steps + Orbital gradient ... 0.0 sec ( 0.1%) + O(1) converger ... 0.0 sec ( 0.3%) +CPCM steps + Total CPCM time ... 0.0 sec ( 0.1%) +Properties ... 0.0 sec ( 0.1%) + SOC integral calculation ... 0.0 sec ( 0.0%) + SSC RMEs (incl. integrals) ... 0.0 sec ( 0.0%) + SOC RMEs ... 0.0 sec ( 0.0%) + +Maximum memory used throughout the entire CASSCF-calculation: 38.3 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +------------------------------------------------------------------------------ + ORCA PROPERTY INTEGRAL CALCULATIONS +------------------------------------------------------------------------------ + +GBWName ... ho-h_cas_aDZ_scanSA.gbw +Number of atoms ... 3 +Number of basis functions ... 47 +Max core memory ... 2000 MB + +Dipole integrals ... YES +Quadrupole integrals ... NO +Linear momentum integrals ... NO +Angular momentum integrals ... YES +Higher moments length integrals ... NO +Higher moments velocity integrals ... NO +Kinetic energy integrals ... NO +GIAO right hand sides ... NO +GIAO dipole derivative integrals ... NO +SOC integrals ... NO +EPR diamagnetic integrals (GIAO) ... NO +EPR gauge integrals ... NO +Field gradient integrals ... NO ( 0 nuclei) +Spin-dipole/Fermi contact integrals ... NO ( 0 nuclei) +Contact density integrals ... NO ( 0 nuclei) +Nucleus-orbit integrals ... NO ( 0 nuclei) +Geometric perturbations ... NO ( 3 nuclei) + +Choice of electric origin ... Center of mass +Position of electric origin ... ( -0.3322, -1.4685, -0.0080) +Choice of magnetic origin ... GIAO +Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) + +Calculating integrals ... Electric Dipole (Length) done ( 0.0 sec) +Calculating integrals ... Angular Momentum (ElOri) done ( 0.0 sec) + +Property integrals calculated in 0.0 sec + +Maximum memory used throughout the entire PROPINT-calculation: 3.7 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + ORCA-CASSCF +------------------------------------------------------------------------------- + +Setting up the integral package ... done + + +========================================== +CASSCF UV, CD spectra and dipole moments +========================================== + +---------------------------------------------------------------------------------------------------- + ABSORPTION SPECTRUM VIA TRANSITION ELECTRIC DIPOLE MOMENTS +---------------------------------------------------------------------------------------------------- + Transition Energy Energy Wavelength fosc(D2) D2 DX DY DZ + (eV) (cm-1) (nm) (au**2) (au) (au) (au) +---------------------------------------------------------------------------------------------------- + 0-1A -> 1-1A 5.715166 46095.9 216.9 0.005603305 0.04002 -0.00000 -0.00000 0.20005 + +------------------------------------------------------------------------------------------ + CD SPECTRUM VIA TRANSITION ELECTRIC DIPOLE MOMENTS +------------------------------------------------------------------------------------------ + Transition Energy Energy Wavelength R MX MY MZ + (eV) (cm-1) (nm) (1e40*cgs) (au) (au) (au) +------------------------------------------------------------------------------------------ + 0-1A -> 1-1A 5.715166 46095.9 216.9 -0.00000 -0.19958 0.04188 0.00000 +Calculating Transition_Moments ... + +-------------- +CASSCF TIMINGS +-------------- + +Total time ... 0.4 sec +Sum of individual times ... 0.2 sec ( 45.1%) + +Calculation of AO operators +Calculation of MO transformed quantities +Configuration interaction steps + CI-setup phase ... 0.2 sec ( 45.1%) +Orbital improvement steps +Properties ... 0.0 sec ( 0.0%) + SOC integral calculation ... 0.0 sec ( 0.0%) + SSC RMEs (incl. integrals) ... 0.0 sec ( 0.0%) + SOC RMEs ... 0.0 sec ( 0.0%) + +Maximum memory used throughout the entire CASSCF-calculation: 38.3 MB + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -75.887800109415 +------------------------- -------------------- + + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) +Two-electron gradient (SHARK) ... done ( 0.0 sec) + +WARNING: THERE ARE 3 CONSTRAINED CARTESIAN COORDINATES + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 O : -0.003358168 0.018359716 0.000000000 + 2 H : 0.001220337 0.000138079 -0.000000000 + 3 H : 0.002137831 -0.018497795 -0.000000000 + +Difference to translation invariance: + : 0.0000000000 0.0000000000 0.0000000000 + +Difference to rotation invariance: + : -0.0000000000 0.0000000000 -0.0000112440 + +Norm of the Cartesian gradient ... 0.0263932477 +RMS gradient ... 0.0087977492 +MAX gradient ... 0.0184977953 + +------- +TIMINGS +------- + +Total SCF gradient time .... 0.028 sec + +Densities .... 0.001 sec ( 5.0%) +One electron gradient .... 0.004 sec ( 15.0%) +Two electron gradient .... 0.021 sec ( 75.9%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 15.1 MB +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (2022 redundants) done +Validating the new internal coordinates .... (2022 redundants) done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 3 +Number of internal coordinates .... 3 +Current Energy .... -75.887800109 Eh +Current gradient norm .... 0.026393248 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.300 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.999982339 +Lowest eigenvalues of augmented Hessian: + -0.000005692 0.096911259 0.505911588 +Length of the computed step .... 0.005943391 +The final length of the internal step .... 0.005943391 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0034314186 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0018229983 RMS(Int)= 0.0034316277 +Imposing constraints: + Iter 0: RMS(Cart)= 0.0000000000 RMS(Int)= 0.0000000000 +CONVERGED +done +Storing new coordinates .... done +The predicted energy change is .... -0.000002846 +Previously predicted energy change .... -0.000015103 +Actually observed energy change .... -0.000019471 +Ratio of predicted to observed change .... 1.289221976 +New trust radius .... 0.300000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0000194713 0.0000050000 NO + RMS gradient 0.0007526270 0.0001000000 NO + MAX gradient 0.0012004355 0.0003000000 NO + RMS step 0.0034314186 0.0020000000 NO + MAX step 0.0054154464 0.0040000000 NO + ........................................................ + Max(Bonds) 0.0013 Max(Angles) 0.31 + Max(Dihed) 0.00 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(H 1,O 0) 1.0035 0.001200 -0.0013 1.0022 + 2. B(H 2,O 0) 1.1067 -0.018620 0.0000 1.1067 C + 3. A(H 1,O 0,H 2) 101.86 -0.000508 0.31 102.17 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 8.625 %) +Internal coordinates : 0.000 s ( 1.868 %) +B/P matrices and projection : 0.000 s ( 3.090 %) +Hessian update/contruction : 0.001 s (45.365 %) +Making the step : 0.000 s ( 0.951 %) +Converting the step to Cartesian: 0.000 s ( 1.222 %) +Storing new data : 0.001 s (17.963 %) +Checking convergence : 0.000 s ( 0.306 %) +Final printing : 0.001 s (20.509 %) +Total time : 0.003 s + +Time for energy+gradient : 13.663 s +Time for complete geometry iter : 14.974 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 5 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + O -0.223802 -0.831883 -0.004254 + H 0.772587 -0.939647 -0.004254 + H -0.339354 0.268734 -0.004254 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 O 8.0000 0 15.999 -0.422924 -1.572031 -0.008039 + 1 H 1.0000 0 1.008 1.459978 -1.775675 -0.008039 + 2 H 1.0000 0 1.008 -0.641285 0.507834 -0.008039 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + H 1 0 0 1.002199530007 0.00000000 0.00000000 + H 1 2 0 1.106666665852 102.16619827 0.00000000 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + H 1 0 0 1.893882643259 0.00000000 0.00000000 + H 1 2 0 2.091296920000 102.16619827 0.00000000 + + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021, v3 2022-2024 +------------------------------------------------------------------------------ + + +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 3 +Number of basis functions ... 47 +Number of shells ... 25 +Maximum angular momentum ... 2 +Integral batch strategy ... SHARK/LIBINT Hybrid +RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) +Printlevel ... 1 +Contraction scheme used ... PARTIAL GENERAL contraction +Prescreening option ... SCHWARTZ + Thresh ... 2.500e-11 + Tcut ... 2.500e-12 + Tpresel ... 2.500e-12 +Coulomb Range Separation ... NOT USED +Exchange Range Separation ... NOT USED +Multipole approximations ... NOT USED +Finite Nucleus Model ... NOT USED +CABS basis ... NOT available +Auxiliary Coulomb fitting basis ... NOT available +Auxiliary J/K fitting basis ... NOT available +Auxiliary Correlation fitting basis ... NOT available +Auxiliary 'external' fitting basis ... NOT available + +Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 25 +Save PGC pre-screening integrals ... done ( 0.0 sec) Dimension = 25 +Calculate PGC overlap integrals ... done ( 0.0 sec) Dimension = 19 +Calculating pre-screening integrals (ORCA) ... done ( 0.1 sec) Dimension = 19 +Check shell pair data ... done ( 0.0 sec) +Shell pair information +Shell pair cut-off parameter TPreSel ... 2.5e-12 +Total number of shell pairs ... 325 +Shell pairs after pre-screening ... 325 +Total number of primitive shell pairs ... 505 +Primitive shell pairs kept ... 493 + la=0 lb=0: 136 shell pairs + la=1 lb=0: 112 shell pairs + la=1 lb=1: 28 shell pairs + la=2 lb=0: 32 shell pairs + la=2 lb=1: 14 shell pairs + la=2 lb=2: 3 shell pairs + +Calculating one electron integrals ... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 8.371754128598 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 3.218e-03 +Time for diagonalization ... 0.000 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.001 sec +Total time needed ... 0.005 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit +Diffuse basis detected: some atoms will have their outermost + angular grid increased by 1. + +Total number of grid points ... 13562 +Total number of batches ... 213 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4521 + +--------------------- +SHARK GRID GENERATION +--------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit +Diffuse basis detected: some atoms will have their outermost + angular grid increased by 1. +Steep s-basis detected: some atoms will have their radial + grid points doubled. + +Total number of grid points ... 20110 +Total number of batches ... 315 +Average number of points per batch ... 63 +Average number of grid points per atom ... 6703 +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 0.3 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 11.4 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +Occupation numbers will be reassigned to an Aufbau configuration + **** ENERGY FILE WAS UPDATED (ho-h_cas_aDZ_scanSA.en.tmp) **** +Finished Guess after 0.3 sec +Maximum memory used throughout the entire GUESS-calculation: 3.6 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + ORCA-CASSCF +------------------------------------------------------------------------------- + +Setting up the integral package ... Building the CAS space ... done (35 configurations for Mult=3) +Building the CAS space ... done (45 configurations for Mult=1) + +SYSTEM-SPECIFIC SETTINGS: +Number of active electrons ... 6 +Number of active orbitals ... 5 +Total number of electrons ... 10 +Total number of orbitals ... 41 + +Determined orbital ranges: + Internal 0 - 1 ( 2 orbitals) + Active 2 - 6 ( 5 orbitals) + External 7 - 40 ( 34 orbitals) +Number of rotation parameters ... 248 + +CI-STEP: +CI strategy ... General CI +Number of multiplicity blocks ... 2 +BLOCK 0 WEIGHT= 0.5000 + Multiplicity ... 3 + #(Configurations) ... 35 + #(CSFs) ... 45 + #(Roots) ... 1 + ROOT=0 WEIGHT= 0.500000 + +BLOCK 1 WEIGHT= 0.5000 + Multiplicity ... 1 + #(Configurations) ... 45 + #(CSFs) ... 50 + #(Roots) ... 2 + ROOT=0 WEIGHT= 0.250000 + ROOT=1 WEIGHT= 0.250000 + + PrintLevel ... 1 + N(GuessMat) ... 2048 + MaxDim(CI) ... 10 + MaxIter(CI) ... 64 + Energy Tolerance CI ... 2.50e-09 + Residual Tolerance CI ... 2.50e-09 + Shift(CI) ... 1.00e-04 + +INTEGRAL-TRANSFORMATION-STEP: + Algorithm ... EXACT + +ORBITAL-IMPROVEMENT-STEP: + Algorithm ... SuperCI(PT) + Default Parametrization ... CAYLEY + Act-Act rotations ... depends on algorithm used + + Note: SuperCI(PT) will ignore FreezeIE, FreezeAct and FreezeGrad. In general Default settings are encouraged. + In conjunction with ShiftUp, ShiftDn or GradScaling the performance of SuperCI(PT) is less optimal. + + MaxRot ... 2.00e-01 + Max. no of vectors (DIIS) ... 15 + DThresh (cut-off) metric ... 1.00e-06 + Switch step at gradient ... 3.00e-02 + Switch step at iteration ... 50 + Switch step to ... SuperCI(PT) + +SCF-SETTINGS: + Incremental ... on + RIJCOSX approximation ... off + RI-JK approximation ... off + AO integral handling ... DIRECT + Integral Neglect Thresh ... 2.50e-11 + Primitive cutoff TCut ... 2.50e-12 + Energy convergence tolerance ... 2.50e-08 + Orbital gradient convergence ... 2.50e-04 + Max. number of iterations ... 75 + + +FINAL ORBITALS: + Active Orbitals ... natural + Internal Orbitals ... canonical + External Orbitals ... canonical + +------------------ +CAS-SCF ITERATIONS +------------------ + + +MACRO-ITERATION 1: + --- Inactive Energy E0 = -63.21226064 Eh +CI-ITERATION 0: + -75.844982369 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -76.035676338 0.000000000000 ( 0.00) + -75.825543915 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + + <<<<<<<<<<<<<<<<<>>>>>>>>>>>>>>>>> + +BLOCK 0 MULT= 3 NROOTS= 1 +ROOT 0: E= -75.8449823692 Eh + 0.98095 [ 34]: 22110 + 0.00909 [ 22]: 20112 + 0.00309 [ 19]: 12120 + +BLOCK 1 MULT= 1 NROOTS= 2 +ROOT 0: E= -76.0356763377 Eh + 0.93932 [ 44]: 22200 + 0.02881 [ 25]: 12210 + 0.00995 [ 37]: 21201 + 0.00781 [ 29]: 20202 + 0.00434 [ 9]: 02220 + 0.00400 [ 17]: 11211 + 0.00298 [ 38]: 21210 +ROOT 1: E= -75.8255439154 Eh 5.718 eV 46118.7 cm**-1 + 0.97399 [ 43]: 22110 + 0.01008 [ 23]: 12120 + 0.00926 [ 27]: 20112 + 0.00325 [ 35]: 21111 + + <<<<<<<<<<<<<<<<<>>>>>>>>>>>>>>>>> + + E(CAS)= -75.887796248 Eh DE= 0.000000e+00 + --- Energy gap subspaces: Ext-Act = -0.504 Act-Int = 0.464 + N(occ)= 1.98230 1.97289 1.24976 0.76743 0.02762 + ||g|| = 1.814325e-02 Max(G)= 1.608527e-02 Rot=6,0 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.001501563 Max(X)(6,1) = 0.000804640 + --- SFit(Active Orbitals) + +MACRO-ITERATION 2: + --- Inactive Energy E0 = -63.21254727 Eh +CI-ITERATION 0: + -75.845024957 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -76.035599852 0.000000000000 ( 0.00) + -75.825561705 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.887802868 Eh DE= -6.619906e-06 + --- Energy gap subspaces: Ext-Act = -0.504 Act-Int = 0.465 + N(occ)= 1.98230 1.97288 1.24976 0.76744 0.02763 + ||g|| = 2.054156e-03 Max(G)= 1.140678e-03 Rot=6,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.000856632 Max(X)(2,1) = 0.000506211 + --- SFit(Active Orbitals) + +MACRO-ITERATION 3: + --- Inactive Energy E0 = -63.21159475 Eh +CI-ITERATION 0: + -75.845026022 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -76.035599901 0.000000000000 ( 0.00) + -75.825561030 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.887803244 Eh DE= -3.762204e-07 + --- Energy gap subspaces: Ext-Act = -0.504 Act-Int = 0.464 + N(occ)= 1.98230 1.97288 1.24976 0.76743 0.02763 + ||g|| = 1.126783e-03 Max(G)= 7.391528e-04 Rot=6,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.000591318 Max(X)(2,1) = 0.000425523 + --- SFit(Active Orbitals) + +MACRO-ITERATION 4: + --- Inactive Energy E0 = -63.21069207 Eh +CI-ITERATION 0: + -75.845028261 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -76.035595438 0.000000000000 ( 0.00) + -75.825561734 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.887803424 Eh DE= -1.796230e-07 + --- Energy gap subspaces: Ext-Act = -0.505 Act-Int = 0.464 + N(occ)= 1.98231 1.97288 1.24976 0.76743 0.02762 + ||g|| = 5.832557e-04 Max(G)= 3.625313e-04 Rot=6,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.000467406 Max(X)(2,1) = 0.000313422 + --- SFit(Active Orbitals) + +MACRO-ITERATION 5: + --- Inactive Energy E0 = -63.20911134 Eh +CI-ITERATION 0: + -75.845031395 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -76.035588279 0.000000000000 ( 0.00) + -75.825563086 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.887803539 Eh DE= -1.149131e-07 + --- Energy gap subspaces: Ext-Act = -0.505 Act-Int = 0.463 + N(occ)= 1.98232 1.97289 1.24976 0.76742 0.02761 + ||g|| = 1.977585e-04 Max(G)= 7.338540e-05 Rot=6,1 + ---- THE CAS-SCF GRADIENT HAS CONVERGED ---- + --- FINALIZING ORBITALS --- + ---- DOING ONE FINAL ITERATION FOR PRINTING ---- + --- Canonicalize Internal Space + --- Canonicalize External Space + +MACRO-ITERATION 6: + --- Inactive Energy E0 = -63.20911134 Eh + --- All densities will be recomputed +CI-ITERATION 0: + -75.845031395 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -76.035588279 0.000000000000 ( 0.00) + -75.825563086 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.887803539 Eh DE= 1.676881e-12 + --- Energy gap subspaces: Ext-Act = -0.505 Act-Int = 0.464 + N(occ)= 1.98232 1.97289 1.24976 0.76742 0.02761 + ||g|| = 1.977586e-04 Max(G)= -7.341418e-05 Rot=6,1 +-------------- +CASSCF RESULTS +-------------- + +Final CASSCF energy : -75.887803539 Eh -2065.0121 eV + + +--------------------------------------------- +CAS-SCF STATES FOR BLOCK 0 MULT= 3 NROOTS= 1 +--------------------------------------------- + +ROOT 0: E= -75.8450313947 Eh + 0.98096 [ 34]: 22110 + 0.00907 [ 22]: 20112 + 0.00306 [ 19]: 12120 + + +--------------------------------------------- +CAS-SCF STATES FOR BLOCK 1 MULT= 1 NROOTS= 2 +--------------------------------------------- + +ROOT 0: E= -76.0355882789 Eh + 0.93934 [ 44]: 22200 + 0.02875 [ 25]: 12210 + 0.00989 [ 37]: 21201 + 0.00779 [ 29]: 20202 + 0.00432 [ 9]: 02220 + 0.00400 [ 17]: 11211 + 0.00309 [ 38]: 21210 +ROOT 1: E= -75.8255630859 Eh 5.715 eV 46095.2 cm**-1 + 0.97401 [ 43]: 22110 + 0.01005 [ 23]: 12120 + 0.00923 [ 27]: 20112 + 0.00327 [ 35]: 21111 + + +----------------------------- +SA-CASSCF TRANSITION ENERGIES +------------------------------ + +LOWEST ROOT (ROOT 0 ,MULT 1) = -76.035588279 Eh -2069.034 eV + +STATE ROOT MULT DE/a.u. DE/eV DE/cm**-1 + 1: 0 3 0.190557 5.185 41822.4 + 2: 1 1 0.210025 5.715 46095.2 + + +-------------- +DENSITY MATRIX +-------------- + + 0 1 2 3 4 + 0 1.982322 -0.000000 0.000000 0.000000 0.000000 + 1 -0.000000 1.972888 -0.000000 0.000000 -0.000000 + 2 0.000000 -0.000000 1.249761 -0.000000 -0.000000 + 3 0.000000 0.000000 -0.000000 0.767423 0.000000 + 4 0.000000 -0.000000 -0.000000 0.000000 0.027605 +Trace of the electron density: 6.000000 +Extracting Spin-Density from 2-RDM (MULT=3) ... done +Extracting Spin-Density from 2-RDM (MULT=1) ... done + +------------------- +SPIN-DENSITY MATRIX +------------------- + + 0 1 2 3 4 + 0 0.002587 -0.000898 -0.000000 -0.026984 0.014192 + 1 -0.000898 0.000357 -0.000000 0.013854 0.008355 + 2 -0.000000 -0.000000 0.499147 -0.000000 -0.000000 + 3 -0.026984 0.013854 -0.000000 0.496376 0.003494 + 4 0.014192 0.008355 -0.000000 0.003494 0.001533 +Trace of the spin density: 1.000000 + +----------------- +ENERGY COMPONENTS +----------------- + +One electron energy : -120.178931981 Eh -3270.2350 eV +Two electron energy : 35.919374313 Eh 977.4159 eV +Nuclear repulsion energy : 8.371754129 Eh 227.8070 eV + ---------------- + -75.887803539 + +Kinetic energy : 75.870458522 Eh 2064.5401 eV +Potential energy : -151.758262061 Eh -4129.5523 eV +Virial ratio : -2.000228614 + ---------------- + -75.887803539 + +Core energy : -63.209111343 Eh -1720.0074 eV + + +---------------------------- +LOEWDIN REDUCED ACTIVE MOs +---------------------------- + + 0 1 2 3 4 5 + -20.72769 -1.27907 -0.79929 -0.81556 -0.41402 -0.00663 + 2.00000 2.00000 1.98232 1.97289 1.24976 0.76742 + -------- -------- -------- -------- -------- -------- + 0 O s 99.4 67.4 1.4 1.1 0.0 13.0 + 0 O pz 0.0 0.0 0.0 0.0 91.5 0.0 + 0 O px 0.0 7.5 13.6 50.6 0.0 1.0 + 0 O py 0.0 2.6 56.0 14.3 0.0 12.9 + 1 H s 0.0 3.5 4.4 22.2 0.0 16.0 + 1 H px 0.3 7.8 0.3 2.4 0.0 1.7 + 2 H s 0.0 4.1 16.9 4.3 0.0 38.7 + 2 H py 0.2 6.8 2.0 0.8 0.0 13.8 + + 6 7 8 9 10 11 + 0.56676 0.06178 0.11910 0.16711 0.17362 0.21873 + 0.02761 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 O s 3.0 0.6 8.0 0.0 11.5 0.1 + 0 O pz 0.0 0.0 0.0 92.3 0.0 0.0 + 0 O px 39.0 2.5 12.4 0.0 32.1 38.5 + 0 O py 6.1 8.4 7.8 0.0 34.8 31.7 + 0 O dx2y2 7.8 0.1 0.6 0.0 0.1 5.0 + 1 H s 29.2 75.9 4.8 0.0 3.9 6.1 + 1 H px 8.3 1.3 0.1 0.0 0.9 1.8 + 1 H py 0.2 0.3 0.7 0.0 2.1 5.1 + 2 H s 2.3 10.0 62.8 0.0 10.9 5.8 + + +------------------------------------------------------------- + Forming the transition density ... done in 0.0 sec +------------------------------------------------------------- +Memory for address arrays ... done +Make address arrays ... done +Memory for buffers ... done +Setting up spin-function prototypes ... (MAXOPEN=4) 2 4 6 done +Trivial cases - DOMO's ... done ( 0.0 MB) +Number of open shells ... 2 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Number of open shells ... 4 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Coupling container construction done +Memory for address arrays ... done +Make address arrays ... done +Memory for buffers ... done +Setting up spin-function prototypes ... (MAXOPEN=4) 0 2 4 6 done +Trivial cases - DOMO's ... done ( 0.0 MB) +Number of open shells ... 0 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Number of open shells ... 2 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Number of open shells ... 4 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Coupling container construction done + +-------------- +CASSCF TIMINGS +-------------- + +Total time ... 4.6 sec +Sum of individual times ... 4.2 sec ( 90.7%) + +Calculation of AO operators + F(Core) operator ... 0.0 sec ( 0.7%) + G(Act) operator ... 0.0 sec ( 0.9%) +Calculation of MO transformed quantities + J(MO) operators ... 2.3 sec ( 50.8%) + AO->MO one electron integrals ... 0.0 sec ( 0.0%) +Configuration interaction steps + CI-setup phase ... 0.2 sec ( 4.2%) + CI-solution phase ... 1.5 sec ( 32.4%) + Generation of densities ... 0.0 sec ( 0.2%) +Orbital improvement steps + Orbital gradient ... 0.0 sec ( 0.1%) + O(1) converger ... 0.0 sec ( 0.8%) +CPCM steps + Total CPCM time ... 0.0 sec ( 0.1%) +Properties ... 0.0 sec ( 0.3%) + SOC integral calculation ... 0.0 sec ( 0.0%) + SSC RMEs (incl. integrals) ... 0.0 sec ( 0.0%) + SOC RMEs ... 0.0 sec ( 0.0%) + +Maximum memory used throughout the entire CASSCF-calculation: 38.5 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +------------------------------------------------------------------------------ + ORCA PROPERTY INTEGRAL CALCULATIONS +------------------------------------------------------------------------------ + +GBWName ... ho-h_cas_aDZ_scanSA.gbw +Number of atoms ... 3 +Number of basis functions ... 47 +Max core memory ... 2000 MB + +Dipole integrals ... YES +Quadrupole integrals ... NO +Linear momentum integrals ... NO +Angular momentum integrals ... YES +Higher moments length integrals ... NO +Higher moments velocity integrals ... NO +Kinetic energy integrals ... NO +GIAO right hand sides ... NO +GIAO dipole derivative integrals ... NO +SOC integrals ... NO +EPR diamagnetic integrals (GIAO) ... NO +EPR gauge integrals ... NO +Field gradient integrals ... NO ( 0 nuclei) +Spin-dipole/Fermi contact integrals ... NO ( 0 nuclei) +Contact density integrals ... NO ( 0 nuclei) +Nucleus-orbit integrals ... NO ( 0 nuclei) +Geometric perturbations ... NO ( 3 nuclei) + +Choice of electric origin ... Center of mass +Position of electric origin ... ( -0.3298, -1.4671, -0.0080) +Choice of magnetic origin ... GIAO +Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) + +Calculating integrals ... Electric Dipole (Length) done ( 0.0 sec) +Calculating integrals ... Angular Momentum (ElOri) done ( 0.0 sec) + +Property integrals calculated in 0.0 sec + +Maximum memory used throughout the entire PROPINT-calculation: 3.7 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + ORCA-CASSCF +------------------------------------------------------------------------------- + +Setting up the integral package ... done + + +========================================== +CASSCF UV, CD spectra and dipole moments +========================================== + +---------------------------------------------------------------------------------------------------- + ABSORPTION SPECTRUM VIA TRANSITION ELECTRIC DIPOLE MOMENTS +---------------------------------------------------------------------------------------------------- + Transition Energy Energy Wavelength fosc(D2) D2 DX DY DZ + (eV) (cm-1) (nm) (au**2) (au) (au) (au) +---------------------------------------------------------------------------------------------------- + 0-1A -> 1-1A 5.715076 46095.2 216.9 0.005587995 0.03991 0.00000 -0.00000 0.19977 + +------------------------------------------------------------------------------------------ + CD SPECTRUM VIA TRANSITION ELECTRIC DIPOLE MOMENTS +------------------------------------------------------------------------------------------ + Transition Energy Energy Wavelength R MX MY MZ + (eV) (cm-1) (nm) (1e40*cgs) (au) (au) (au) +------------------------------------------------------------------------------------------ + 0-1A -> 1-1A 5.715076 46095.2 216.9 0.00000 -0.19960 0.04142 -0.00000 +Calculating Transition_Moments ... + +-------------- +CASSCF TIMINGS +-------------- + +Total time ... 0.4 sec +Sum of individual times ... 0.2 sec ( 46.1%) + +Calculation of AO operators +Calculation of MO transformed quantities +Configuration interaction steps + CI-setup phase ... 0.2 sec ( 46.1%) +Orbital improvement steps +Properties ... 0.0 sec ( 0.0%) + SOC integral calculation ... 0.0 sec ( 0.0%) + SSC RMEs (incl. integrals) ... 0.0 sec ( 0.0%) + SOC RMEs ... 0.0 sec ( 0.0%) + +Maximum memory used throughout the entire CASSCF-calculation: 38.5 MB + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -75.887803538548 +------------------------- -------------------- + + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) +Two-electron gradient (SHARK) ... done ( 0.0 sec) + +WARNING: THERE ARE 3 CONSTRAINED CARTESIAN COORDINATES + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 O : -0.002291761 0.018621422 0.000000000 + 2 H : 0.000335860 -0.000036258 -0.000000000 + 3 H : 0.001955901 -0.018585165 -0.000000000 + +Difference to translation invariance: + : 0.0000000000 0.0000000000 0.0000000000 + +Difference to rotation invariance: + : -0.0000000000 0.0000000000 -0.0000096045 + +Norm of the Cartesian gradient ... 0.0264831560 +RMS gradient ... 0.0088277187 +MAX gradient ... 0.0186214225 + +------- +TIMINGS +------- + +Total SCF gradient time .... 0.039 sec + +Densities .... 0.002 sec ( 5.1%) +One electron gradient .... 0.004 sec ( 10.7%) +Two electron gradient .... 0.022 sec ( 55.0%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 15.2 MB +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (2022 redundants) done +Validating the new internal coordinates .... (2022 redundants) done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 3 +Number of internal coordinates .... 3 +Current Energy .... -75.887803539 Eh +Current gradient norm .... 0.026483156 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.300 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.999999610 +Lowest eigenvalues of augmented Hessian: + -0.000000289 0.102127989 0.408013261 +Length of the computed step .... 0.000883578 +The final length of the internal step .... 0.000883578 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0005101343 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0002014507 RMS(Int)= 0.0005101361 +Imposing constraints: + Iter 0: RMS(Cart)= 0.0000000000 RMS(Int)= 0.0000000000 +CONVERGED +done +Storing new coordinates .... done +The predicted energy change is .... -0.000000144 +Previously predicted energy change .... -0.000002846 +Actually observed energy change .... -0.000003429 +Ratio of predicted to observed change .... 1.204859549 +New trust radius .... 0.450000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0000034291 0.0000050000 YES + RMS gradient 0.0001956970 0.0001000000 NO + MAX gradient 0.0003389274 0.0003000000 NO + RMS step 0.0005101343 0.0020000000 YES + MAX step 0.0008494207 0.0040000000 YES + ........................................................ + Max(Bonds) 0.0004 Max(Angles) 0.01 + Max(Dihed) 0.00 Max(Improp) 0.00 + --------------------------------------------------------------------- + + The step convergence is overachieved with + reasonable convergence on the gradient + Convergence will therefore be signaled now + + + ***********************HURRAY******************** + *** THE OPTIMIZATION HAS CONVERGED *** + ************************************************* + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + + --- Optimized Parameters --- + (Angstroem and degrees) + + Definition OldVal dE/dq Step FinalVal + ---------------------------------------------------------------------------- + 1. B(H 1,O 0) 1.0022 0.000339 -0.0004 1.0018 + 2. B(H 2,O 0) 1.1067 -0.018689 0.0000 1.1067 C + 3. A(H 1,O 0,H 2) 102.17 -0.000004 0.01 102.18 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 7.661 %) +Internal coordinates : 0.000 s ( 0.413 %) +B/P matrices and projection : 0.000 s ( 2.765 %) +Hessian update/contruction : 0.002 s (49.555 %) +Making the step : 0.000 s ( 3.592 %) +Converting the step to Cartesian: 0.000 s ( 1.716 %) +Storing new data : 0.000 s (14.844 %) +Checking convergence : 0.000 s ( 0.254 %) +Final printing : 0.001 s (19.104 %) +Total time : 0.003 s + ******************************************************* + *** FINAL ENERGY EVALUATION AT THE STATIONARY POINT *** + *** (AFTER 5 CYCLES) *** + ******************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + O -0.223575 -0.831880 -0.004254 + H 0.772364 -0.939629 -0.004254 + H -0.339357 0.268713 -0.004254 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 O 8.0000 0 15.999 -0.422495 -1.572025 -0.008039 + 1 H 1.0000 0 1.008 1.459556 -1.775641 -0.008039 + 2 H 1.0000 0 1.008 -0.641292 0.507794 -0.008039 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + H 1 0 0 1.001750035910 0.00000000 0.00000000 + H 1 2 0 1.106666665852 102.18013838 0.00000000 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + H 1 0 0 1.893033222516 0.00000000 0.00000000 + H 1 2 0 2.091296920000 102.18013838 0.00000000 + +--------------------- +BASIS SET INFORMATION +--------------------- +There are 2 groups of distinct atoms + + Group 1 Type O : 18s5p2d contracted to 4s3p2d pattern {8811/311/11} + Group 2 Type H : 5s2p contracted to 3s2p pattern {311/11} + +Atom 0O basis set group => 1 +Atom 1H basis set group => 2 +Atom 2H basis set group => 2 + +------------------------- +BASIS SET IN INPUT FORMAT +------------------------- + + # Basis set for element : H + NewGTO H + S 3 + 1 13.0100000000 0.0334987264 + 2 1.9620000000 0.2348008012 + 3 0.4446000000 0.8136829579 + S 1 + 1 0.1220000000 1.0000000000 + S 1 + 1 0.0297400000 1.0000000000 + P 1 + 1 0.7270000000 1.0000000000 + P 1 + 1 0.1410000000 1.0000000000 + end; + + # Basis set for element : O + NewGTO O + S 8 + 1 11720.0000000000 0.0007096459 + 2 1759.0000000000 0.0054672723 + 3 400.8000000000 0.0278231186 + 4 113.7000000000 0.1047477397 + 5 37.0300000000 0.2829208464 + 6 13.2700000000 0.4484952387 + 7 5.0250000000 0.2708168852 + 8 1.0130000000 0.0154502916 + S 8 + 1 11720.0000000000 -0.0003144434 + 2 1759.0000000000 -0.0024821377 + 3 400.8000000000 -0.0123163554 + 4 113.7000000000 -0.0505389173 + 5 37.0300000000 -0.1393849033 + 6 13.2700000000 -0.3250774948 + 7 5.0250000000 -0.2298483076 + 8 1.0130000000 1.0953793468 + S 1 + 1 0.3023000000 1.0000000000 + S 1 + 1 0.0789600000 1.0000000000 + P 3 + 1 17.7000000000 0.0626791663 + 2 3.8540000000 0.3335365659 + 3 1.0460000000 0.7412396416 + P 1 + 1 0.2753000000 1.0000000000 + P 1 + 1 0.0685600000 1.0000000000 + D 1 + 1 1.1850000000 1.0000000000 + D 1 + 1 0.3320000000 1.0000000000 + end; + + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA STARTUP CALCULATIONS +------------------------------------------------------------------------------ +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021, v3 2022-2024 +------------------------------------------------------------------------------ + + +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 3 +Number of basis functions ... 47 +Number of shells ... 25 +Maximum angular momentum ... 2 +Integral batch strategy ... SHARK/LIBINT Hybrid +RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) +Printlevel ... 1 +Contraction scheme used ... PARTIAL GENERAL contraction +Prescreening option ... SCHWARTZ + Thresh ... 2.500e-11 + Tcut ... 2.500e-12 + Tpresel ... 2.500e-12 +Coulomb Range Separation ... NOT USED +Exchange Range Separation ... NOT USED +Multipole approximations ... NOT USED +Finite Nucleus Model ... NOT USED +CABS basis ... NOT available +Auxiliary Coulomb fitting basis ... NOT available +Auxiliary J/K fitting basis ... NOT available +Auxiliary Correlation fitting basis ... NOT available +Auxiliary 'external' fitting basis ... NOT available + +Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 25 +Save PGC pre-screening integrals ... done ( 0.0 sec) Dimension = 25 +Calculate PGC overlap integrals ... done ( 0.0 sec) Dimension = 19 +Calculating pre-screening integrals (ORCA) ... done ( 0.1 sec) Dimension = 19 +Check shell pair data ... done ( 0.0 sec) +Shell pair information +Shell pair cut-off parameter TPreSel ... 2.5e-12 +Total number of shell pairs ... 325 +Shell pairs after pre-screening ... 325 +Total number of primitive shell pairs ... 505 +Primitive shell pairs kept ... 493 + la=0 lb=0: 136 shell pairs + la=1 lb=0: 112 shell pairs + la=1 lb=1: 28 shell pairs + la=2 lb=0: 32 shell pairs + la=2 lb=1: 14 shell pairs + la=2 lb=2: 3 shell pairs + +Calculating one electron integrals ... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 8.373684378992 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 3.215e-03 +Time for diagonalization ... 0.000 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.001 sec +Total time needed ... 0.005 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit +Diffuse basis detected: some atoms will have their outermost + angular grid increased by 1. + +Total number of grid points ... 13562 +Total number of batches ... 213 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4521 + +--------------------- +SHARK GRID GENERATION +--------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit +Diffuse basis detected: some atoms will have their outermost + angular grid increased by 1. +Steep s-basis detected: some atoms will have their radial + grid points doubled. + +Total number of grid points ... 20111 +Total number of batches ... 315 +Average number of points per batch ... 63 +Average number of grid points per atom ... 6704 +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 0.3 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 11.4 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + ORCA GUESS + Start orbitals & Density for SCF / CASSCF +------------------------------------------------------------------------------- + +------------ +SCF SETTINGS +------------ +Hamiltonian: + Ab initio Hamiltonian Method .... Hartree-Fock(GTOs) + + +General Settings: + Integral files IntName .... ho-h_cas_aDZ_scanSA + Hartree-Fock type HFTyp .... CASSCF + Total Charge Charge .... 0 + Multiplicity Mult .... 1 + Number of Electrons NEL .... 10 + Basis Dimension Dim .... 41 + Nuclear Repulsion ENuc .... 8.3736843790 Eh + +--------------------- +INITIAL GUESS: MOREAD +--------------------- +Guess MOs are being read from file: ho-h_cas_aDZ_scanSA.gbw +Input Geometry matches current geometry (good) +Input basis set matches current basis set (good) +Occupation numbers will be reassigned to an Aufbau configuration +MOs were renormalized +Gram-Schmidt orthogonalization of all MOs with pivot on actives + ------------------ + INITIAL GUESS DONE ( 0.0 sec) + ------------------ + **** ENERGY FILE WAS UPDATED (ho-h_cas_aDZ_scanSA.en.tmp) **** +Finished Guess after 0.3 sec +Maximum memory used throughout the entire GUESS-calculation: 3.6 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + ORCA-CASSCF +------------------------------------------------------------------------------- + +Setting up the integral package ... Building the CAS space ... done (35 configurations for Mult=3) +Building the CAS space ... done (45 configurations for Mult=1) + +SYSTEM-SPECIFIC SETTINGS: +Number of active electrons ... 6 +Number of active orbitals ... 5 +Total number of electrons ... 10 +Total number of orbitals ... 41 + +Determined orbital ranges: + Internal 0 - 1 ( 2 orbitals) + Active 2 - 6 ( 5 orbitals) + External 7 - 40 ( 34 orbitals) +Number of rotation parameters ... 248 + +CI-STEP: +CI strategy ... General CI +Number of multiplicity blocks ... 2 +BLOCK 0 WEIGHT= 0.5000 + Multiplicity ... 3 + #(Configurations) ... 35 + #(CSFs) ... 45 + #(Roots) ... 1 + ROOT=0 WEIGHT= 0.500000 + +BLOCK 1 WEIGHT= 0.5000 + Multiplicity ... 1 + #(Configurations) ... 45 + #(CSFs) ... 50 + #(Roots) ... 2 + ROOT=0 WEIGHT= 0.250000 + ROOT=1 WEIGHT= 0.250000 + + PrintLevel ... 1 + N(GuessMat) ... 2048 + MaxDim(CI) ... 10 + MaxIter(CI) ... 64 + Energy Tolerance CI ... 2.50e-09 + Residual Tolerance CI ... 2.50e-09 + Shift(CI) ... 1.00e-04 + +INTEGRAL-TRANSFORMATION-STEP: + Algorithm ... EXACT + +ORBITAL-IMPROVEMENT-STEP: + Algorithm ... SuperCI(PT) + Default Parametrization ... CAYLEY + Act-Act rotations ... depends on algorithm used + + Note: SuperCI(PT) will ignore FreezeIE, FreezeAct and FreezeGrad. In general Default settings are encouraged. + In conjunction with ShiftUp, ShiftDn or GradScaling the performance of SuperCI(PT) is less optimal. + + MaxRot ... 2.00e-01 + Max. no of vectors (DIIS) ... 15 + DThresh (cut-off) metric ... 1.00e-06 + Switch step at gradient ... 3.00e-02 + Switch step at iteration ... 50 + Switch step to ... SuperCI(PT) + +SCF-SETTINGS: + Incremental ... on + RIJCOSX approximation ... off + RI-JK approximation ... off + AO integral handling ... DIRECT + Integral Neglect Thresh ... 2.50e-11 + Primitive cutoff TCut ... 2.50e-12 + Energy convergence tolerance ... 2.50e-08 + Orbital gradient convergence ... 2.50e-04 + Max. number of iterations ... 75 + + +FINAL ORBITALS: + Active Orbitals ... natural + Internal Orbitals ... canonical + External Orbitals ... canonical + +------------------ +CAS-SCF ITERATIONS +------------------ + + +MACRO-ITERATION 1: + --- Inactive Energy E0 = -63.20800446 Eh +CI-ITERATION 0: + -75.845016365 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -76.035624295 0.000000000000 ( 0.00) + -75.825555772 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + + <<<<<<<<<<<<<<<<<>>>>>>>>>>>>>>>>> + +BLOCK 0 MULT= 3 NROOTS= 1 +ROOT 0: E= -75.8450163647 Eh + 0.98098 [ 34]: 22110 + 0.00905 [ 22]: 20112 + 0.00306 [ 19]: 12120 + +BLOCK 1 MULT= 1 NROOTS= 2 +ROOT 0: E= -76.0356242952 Eh + 0.93937 [ 44]: 22200 + 0.02874 [ 25]: 12210 + 0.00989 [ 37]: 21201 + 0.00778 [ 29]: 20202 + 0.00432 [ 9]: 02220 + 0.00399 [ 17]: 11211 + 0.00310 [ 38]: 21210 +ROOT 1: E= -75.8255557718 Eh 5.716 eV 46104.7 cm**-1 + 0.97403 [ 43]: 22110 + 0.01005 [ 23]: 12120 + 0.00922 [ 27]: 20112 + 0.00326 [ 35]: 21111 + + <<<<<<<<<<<<<<<<<>>>>>>>>>>>>>>>>> + + E(CAS)= -75.887803199 Eh DE= 0.000000e+00 + --- Energy gap subspaces: Ext-Act = -0.505 Act-Int = 0.463 + N(occ)= 1.98233 1.97292 1.24976 0.76742 0.02756 + ||g|| = 5.959555e-03 Max(G)= -5.598723e-03 Rot=6,0 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.000352474 Max(X)(6,1) = -0.000216931 + --- SFit(Active Orbitals) + +MACRO-ITERATION 2: + --- Inactive Energy E0 = -63.20800253 Eh +CI-ITERATION 0: + -75.845024657 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -76.035605790 0.000000000000 ( 0.00) + -75.825559675 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.887803695 Eh DE= -4.955343e-07 + --- Energy gap subspaces: Ext-Act = -0.506 Act-Int = 0.463 + N(occ)= 1.98232 1.97292 1.24976 0.76743 0.02757 + ||g|| = 5.820318e-04 Max(G)= -3.451883e-04 Rot=6,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.000285417 Max(X)(3,1) = -0.000201670 + --- SFit(Active Orbitals) + +MACRO-ITERATION 3: + --- Inactive Energy E0 = -63.20778386 Eh +CI-ITERATION 0: + -75.845024552 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -76.035606325 0.000000000000 ( 0.00) + -75.825559459 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.887803722 Eh DE= -2.764367e-08 + --- Energy gap subspaces: Ext-Act = -0.506 Act-Int = 0.463 + N(occ)= 1.98232 1.97292 1.24976 0.76743 0.02756 + ||g|| = 3.830452e-04 Max(G)= -2.521507e-04 Rot=6,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.000239143 Max(X)(3,1) = -0.000149659 + --- SFit(Active Orbitals) + +MACRO-ITERATION 4: + --- Inactive Energy E0 = -63.20754047 Eh +CI-ITERATION 0: + -75.845024844 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -76.035605752 0.000000000000 ( 0.00) + -75.825559541 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.887803745 Eh DE= -2.299872e-08 + --- Energy gap subspaces: Ext-Act = -0.506 Act-Int = 0.463 + N(occ)= 1.98232 1.97292 1.24976 0.76743 0.02756 + ||g|| = 2.391159e-04 Max(G)= -1.490330e-04 Rot=6,1 + ---- THE CAS-SCF ENERGY HAS CONVERGED ---- + ---- THE CAS-SCF GRADIENT HAS CONVERGED ---- + --- FINALIZING ORBITALS --- + ---- DOING ONE FINAL ITERATION FOR PRINTING ---- + --- Canonicalize Internal Space + --- Canonicalize External Space + +MACRO-ITERATION 5: + --- Inactive Energy E0 = -63.20754047 Eh + --- All densities will be recomputed +CI-ITERATION 0: + -75.845024844 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -76.035605752 0.000000000000 ( 0.00) + -75.825559541 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.887803745 Eh DE= 8.384404e-13 + --- Energy gap subspaces: Ext-Act = -0.506 Act-Int = 0.463 + N(occ)= 1.98232 1.97292 1.24976 0.76743 0.02756 + ||g|| = 2.391159e-04 Max(G)= 1.490467e-04 Rot=6,1 +-------------- +CASSCF RESULTS +-------------- + +Final CASSCF energy : -75.887803745 Eh -2065.0121 eV + +---------------- +ORBITAL ENERGIES +---------------- + + NO OCC E(Eh) E(eV) + 0 2.0000 -20.727678 -564.0288 + 1 2.0000 -1.278938 -34.8017 + 2 1.9823 -0.799533 -21.7564 + 3 1.9729 -0.815761 -22.1980 + 4 1.2498 -0.414042 -11.2666 + 5 0.7674 -0.006602 -0.1796 + 6 0.0276 0.567455 15.4412 + 7 0.0000 0.061760 1.6806 + 8 0.0000 0.119104 3.2410 + 9 0.0000 0.167104 4.5471 + 10 0.0000 0.173619 4.7244 + 11 0.0000 0.218735 5.9521 + 12 0.0000 0.288934 7.8623 + 13 0.0000 0.347103 9.4452 + 14 0.0000 0.359530 9.7833 + 15 0.0000 0.393711 10.7134 + 16 0.0000 0.455039 12.3823 + 17 0.0000 0.523119 14.2348 + 18 0.0000 0.581432 15.8216 + 19 0.0000 0.712100 19.3772 + 20 0.0000 0.852395 23.1948 + 21 0.0000 1.029405 28.0115 + 22 0.0000 1.049513 28.5587 + 23 0.0000 1.064745 28.9732 + 24 0.0000 1.162393 31.6303 + 25 0.0000 1.284670 34.9576 + 26 0.0000 1.359762 37.0010 + 27 0.0000 1.472622 40.0721 + 28 0.0000 1.889014 51.4027 + 29 0.0000 1.902764 51.7768 + 30 0.0000 2.005490 54.5722 + 31 0.0000 2.171095 59.0785 + 32 0.0000 2.241077 60.9828 + 33 0.0000 2.346859 63.8613 + 34 0.0000 2.611988 71.0758 + 35 0.0000 2.888714 78.6059 + 36 0.0000 3.534795 96.1867 + 37 0.0000 3.554566 96.7247 + 38 0.0000 3.562418 96.9383 + 39 0.0000 3.762022 102.3698 + 40 0.0000 4.023796 109.4930 + + +--------------------------------------------- +CAS-SCF STATES FOR BLOCK 0 MULT= 3 NROOTS= 1 +--------------------------------------------- + +ROOT 0: E= -75.8450248444 Eh + 0.98098 [ 34]: 22110 + 0.00905 [ 22]: 20112 + 0.00306 [ 19]: 12120 + + +--------------------------------------------- +CAS-SCF STATES FOR BLOCK 1 MULT= 1 NROOTS= 2 +--------------------------------------------- + +ROOT 0: E= -76.0356057515 Eh + 0.93935 [ 44]: 22200 + 0.02874 [ 25]: 12210 + 0.00987 [ 37]: 21201 + 0.00777 [ 29]: 20202 + 0.00431 [ 9]: 02220 + 0.00399 [ 17]: 11211 + 0.00313 [ 38]: 21210 +ROOT 1: E= -75.8255595408 Eh 5.716 eV 46099.8 cm**-1 + 0.97403 [ 43]: 22110 + 0.01004 [ 23]: 12120 + 0.00921 [ 27]: 20112 + 0.00326 [ 35]: 21111 + + +----------------------------- +SA-CASSCF TRANSITION ENERGIES +------------------------------ + +LOWEST ROOT (ROOT 0 ,MULT 1) = -76.035605752 Eh -2069.034 eV + +STATE ROOT MULT DE/a.u. DE/eV DE/cm**-1 + 1: 0 3 0.190581 5.186 41827.7 + 2: 1 1 0.210046 5.716 46099.8 + + +-------------- +DENSITY MATRIX +-------------- + + 0 1 2 3 4 + 0 1.982325 -0.000000 0.000000 0.000000 -0.000000 + 1 -0.000000 1.972924 -0.000000 -0.000000 0.000000 + 2 0.000000 -0.000000 1.249761 -0.000000 0.000000 + 3 0.000000 -0.000000 -0.000000 0.767428 -0.000000 + 4 -0.000000 0.000000 0.000000 -0.000000 0.027561 +Trace of the electron density: 6.000000 +Extracting Spin-Density from 2-RDM (MULT=3) ... done +Extracting Spin-Density from 2-RDM (MULT=1) ... done + +------------------- +SPIN-DENSITY MATRIX +------------------- + + 0 1 2 3 4 + 0 0.002584 -0.000902 0.000000 -0.026983 -0.014188 + 1 -0.000902 0.000359 0.000000 0.013902 -0.008350 + 2 0.000000 0.000000 0.499148 0.000000 0.000000 + 3 -0.026983 0.013902 0.000000 0.496379 -0.003496 + 4 -0.014188 -0.008350 0.000000 -0.003496 0.001530 +Trace of the spin density: 1.000000 + +----------------- +ENERGY COMPONENTS +----------------- + +One electron energy : -120.182255873 Eh -3270.3254 eV +Two electron energy : 35.920767749 Eh 977.4538 eV +Nuclear repulsion energy : 8.373684379 Eh 227.8595 eV + ---------------- + -75.887803745 + +Kinetic energy : 75.871133367 Eh 2064.5585 eV +Potential energy : -151.758937112 Eh -4129.5706 eV +Virial ratio : -2.000219720 + ---------------- + -75.887803745 + +Core energy : -63.207540465 Eh -1719.9646 eV + + +---------------------------- +LOEWDIN ORBITAL-COMPOSITIONS +---------------------------- + + 0 1 2 3 4 5 + -20.72768 -1.27894 -0.79953 -0.81576 -0.41404 -0.00660 + 2.00000 2.00000 1.98232 1.97292 1.24976 0.76743 + -------- -------- -------- -------- -------- -------- + 0 O s 99.4 67.4 1.4 1.1 0.0 13.0 + 0 O pz 0.0 0.0 0.0 0.0 91.5 0.0 + 0 O px 0.0 7.5 13.7 50.5 0.0 0.9 + 0 O py 0.0 2.6 55.9 14.4 0.0 12.9 + 0 O dz2 0.0 0.0 0.3 0.1 0.0 1.0 + 0 O dx2y2 0.0 0.0 0.1 1.6 0.0 1.0 + 0 O dxy 0.0 0.0 0.1 0.0 0.0 0.1 + 1 H s 0.0 3.5 4.4 22.2 0.0 16.0 + 1 H pz 0.0 0.0 0.0 0.0 5.0 0.0 + 1 H px 0.3 7.8 0.3 2.4 0.0 1.7 + 1 H py 0.0 0.0 4.0 0.6 0.0 0.7 + 2 H s 0.0 4.1 16.9 4.3 0.0 38.7 + 2 H pz 0.0 0.0 0.0 0.0 3.5 0.0 + 2 H px 0.0 0.1 1.0 1.9 0.0 0.1 + 2 H py 0.2 6.8 2.0 0.8 0.0 13.9 + + 6 7 8 9 10 11 + 0.56745 0.06176 0.11910 0.16710 0.17362 0.21874 + 0.02756 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 O s 3.0 0.6 8.0 0.0 11.5 0.1 + 0 O pz 0.0 0.0 0.0 92.3 0.0 0.0 + 0 O px 39.0 2.5 12.4 0.0 32.1 38.5 + 0 O py 6.1 8.4 7.8 0.0 34.8 31.7 + 0 O dz2 0.9 0.0 0.0 0.0 1.3 0.0 + 0 O dxz 0.0 0.0 0.0 0.1 0.0 0.0 + 0 O dyz 0.0 0.0 0.0 0.2 0.0 0.0 + 0 O dx2y2 7.8 0.1 0.6 0.0 0.1 5.0 + 1 H s 29.2 75.9 4.8 0.0 3.8 6.1 + 1 H pz 0.0 0.0 0.0 4.2 0.0 0.0 + 1 H px 8.3 1.3 0.1 0.0 0.9 1.8 + 1 H py 0.2 0.3 0.7 0.0 2.1 5.1 + 2 H s 2.3 10.0 62.8 0.0 10.9 5.8 + 2 H pz 0.0 0.0 0.0 3.2 0.0 0.0 + 2 H px 1.0 0.0 0.5 0.0 1.7 4.1 + 2 H py 2.0 0.9 2.2 0.0 0.8 1.8 + + 12 13 14 15 16 17 + 0.28893 0.34710 0.35953 0.39371 0.45504 0.52312 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 O s 50.4 10.2 0.0 0.0 2.8 0.4 + 0 O pz 0.0 0.0 0.9 10.6 0.0 0.0 + 0 O px 1.2 4.0 0.0 0.0 3.8 5.7 + 0 O py 1.8 5.7 0.0 0.0 3.4 4.9 + 0 O dz2 5.9 2.4 0.0 0.0 0.4 0.0 + 0 O dxz 0.0 0.0 6.3 2.9 0.0 0.0 + 0 O dyz 0.0 0.0 2.4 6.3 0.0 0.0 + 0 O dx2y2 0.2 0.1 0.0 0.0 0.2 0.6 + 0 O dxy 3.0 5.6 0.0 0.0 0.3 0.0 + 1 H s 2.3 0.1 0.0 0.0 4.3 0.6 + 1 H pz 0.0 0.0 62.6 21.6 0.0 0.0 + 1 H px 0.7 0.1 0.0 0.0 75.9 4.7 + 1 H py 9.4 32.9 0.0 0.0 2.5 38.7 + 2 H s 8.7 1.0 0.0 0.0 1.0 0.3 + 2 H pz 0.0 0.0 27.8 58.5 0.0 0.0 + 2 H px 8.0 32.6 0.0 0.0 1.2 43.9 + 2 H py 8.4 5.3 0.0 0.0 4.2 0.2 + + 18 19 20 21 22 23 + 0.58143 0.71210 0.85239 1.02940 1.04951 1.06475 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 O s 13.9 0.7 4.3 0.0 0.7 0.0 + 0 O pz 0.0 0.0 0.0 7.4 0.0 0.0 + 0 O px 0.2 4.3 0.4 0.0 2.8 0.0 + 0 O py 7.7 3.3 1.4 0.0 2.7 0.0 + 0 O dz2 0.4 0.5 31.7 0.0 20.9 0.0 + 0 O dxz 0.0 0.0 0.0 39.5 0.0 42.2 + 0 O dyz 0.0 0.0 0.0 43.3 0.0 40.9 + 0 O dx2y2 1.8 13.3 2.3 0.0 0.1 0.0 + 0 O dxy 0.8 0.0 1.6 0.0 51.5 0.0 + 1 H s 0.3 51.3 18.5 0.0 1.4 0.0 + 1 H pz 0.0 0.0 0.0 5.1 0.0 9.1 + 1 H px 3.5 0.3 0.1 0.0 0.9 0.0 + 1 H py 0.5 0.1 1.2 0.0 9.3 0.0 + 2 H s 7.3 26.0 37.9 0.0 1.6 0.0 + 2 H pz 0.0 0.0 0.0 4.8 0.0 7.8 + 2 H px 0.9 0.2 0.6 0.0 7.4 0.0 + 2 H py 62.7 0.1 0.0 0.0 0.7 0.0 + + 24 25 26 27 28 29 + 1.16239 1.28467 1.35976 1.47262 1.88901 1.90276 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 O s 1.0 0.8 0.0 15.7 0.0 0.0 + 0 O pz 0.0 0.0 90.7 0.0 0.0 0.1 + 0 O px 10.9 12.2 0.0 22.0 1.2 0.0 + 0 O py 6.8 10.1 0.0 34.0 2.8 0.0 + 0 O dz2 23.5 1.4 0.0 8.0 0.0 0.0 + 0 O dxz 0.0 0.0 1.7 0.0 0.0 5.4 + 0 O dyz 0.0 0.0 1.2 0.0 0.0 4.8 + 0 O dx2y2 4.2 43.6 0.0 1.5 3.5 0.0 + 0 O dxy 18.9 0.8 0.0 1.9 0.0 0.0 + 1 H s 14.6 4.5 0.0 7.2 1.2 0.0 + 1 H pz 0.0 0.0 3.1 0.0 0.0 41.5 + 1 H px 2.1 0.6 0.0 1.4 3.4 0.0 + 1 H py 2.0 1.0 0.0 2.7 40.9 0.0 + 2 H s 9.5 21.4 0.0 2.7 1.0 0.0 + 2 H pz 0.0 0.0 3.3 0.0 0.0 48.2 + 2 H px 4.3 1.0 0.0 2.7 43.8 0.0 + 2 H py 2.1 2.7 0.0 0.2 2.3 0.0 + + 30 31 32 33 34 35 + 2.00549 2.17110 2.24108 2.34686 2.61199 2.88871 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 O s 0.0 3.4 9.8 21.6 0.2 48.0 + 0 O pz 6.0 0.0 0.0 0.0 0.0 0.0 + 0 O px 0.0 5.6 2.0 5.3 13.7 2.7 + 0 O py 0.0 14.0 1.8 1.1 14.9 5.7 + 0 O dz2 0.0 0.3 0.1 1.5 0.5 20.9 + 0 O dxz 4.0 0.0 0.0 0.0 0.0 0.0 + 0 O dyz 2.4 0.0 0.0 0.0 0.0 0.0 + 0 O dx2y2 0.0 4.0 0.1 0.3 32.1 0.1 + 0 O dxy 0.0 0.2 16.6 1.3 0.3 1.3 + 1 H s 0.0 1.6 0.4 0.2 13.4 4.2 + 1 H pz 45.9 0.0 0.0 0.0 0.0 0.0 + 1 H px 0.0 12.4 0.2 52.3 5.9 1.7 + 1 H py 0.0 3.6 36.3 0.0 1.7 2.3 + 2 H s 0.0 0.6 0.4 1.5 11.7 7.1 + 2 H pz 41.6 0.0 0.0 0.0 0.0 0.0 + 2 H px 0.0 5.5 31.8 2.4 0.9 1.8 + 2 H py 0.0 48.8 0.6 12.4 4.7 4.2 + + 36 37 38 39 40 + 3.53479 3.55457 3.56242 3.76202 4.02380 + 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- + 0 O s 0.0 0.0 0.6 8.2 1.9 + 0 O pz 0.3 0.0 0.0 0.0 0.0 + 0 O px 0.0 0.0 0.1 0.5 4.4 + 0 O py 0.0 0.0 0.1 1.6 1.6 + 0 O dz2 0.0 0.0 18.4 55.6 3.6 + 0 O dxz 19.1 78.7 0.0 0.0 0.0 + 0 O dyz 79.4 19.2 0.0 0.0 0.0 + 0 O dx2y2 0.0 0.0 0.0 6.5 69.1 + 0 O dxy 0.0 0.0 78.8 16.0 0.8 + 1 H s 0.0 0.0 0.0 1.3 6.6 + 1 H pz 0.3 1.8 0.0 0.0 0.0 + 1 H px 0.0 0.0 0.0 1.3 7.3 + 1 H py 0.0 0.0 1.2 0.1 0.1 + 2 H s 0.0 0.0 0.1 3.0 1.5 + 2 H pz 1.0 0.3 0.0 0.0 0.0 + 2 H px 0.0 0.0 0.6 0.1 0.0 + 2 H py 0.0 0.0 0.1 5.8 3.0 + +---------------------------- +LOEWDIN REDUCED ACTIVE MOs +---------------------------- + + 0 1 2 3 4 5 + -20.72768 -1.27894 -0.79953 -0.81576 -0.41404 -0.00660 + 2.00000 2.00000 1.98232 1.97292 1.24976 0.76743 + -------- -------- -------- -------- -------- -------- + 0 O s 99.4 67.4 1.4 1.1 0.0 13.0 + 0 O pz 0.0 0.0 0.0 0.0 91.5 0.0 + 0 O px 0.0 7.5 13.7 50.5 0.0 0.9 + 0 O py 0.0 2.6 55.9 14.4 0.0 12.9 + 1 H s 0.0 3.5 4.4 22.2 0.0 16.0 + 1 H px 0.3 7.8 0.3 2.4 0.0 1.7 + 2 H s 0.0 4.1 16.9 4.3 0.0 38.7 + 2 H py 0.2 6.8 2.0 0.8 0.0 13.9 + + 6 7 8 9 10 11 + 0.56745 0.06176 0.11910 0.16710 0.17362 0.21874 + 0.02756 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 O s 3.0 0.6 8.0 0.0 11.5 0.1 + 0 O pz 0.0 0.0 0.0 92.3 0.0 0.0 + 0 O px 39.0 2.5 12.4 0.0 32.1 38.5 + 0 O py 6.1 8.4 7.8 0.0 34.8 31.7 + 0 O dx2y2 7.8 0.1 0.6 0.0 0.1 5.0 + 1 H s 29.2 75.9 4.8 0.0 3.8 6.1 + 1 H px 8.3 1.3 0.1 0.0 0.9 1.8 + 1 H py 0.2 0.3 0.7 0.0 2.1 5.1 + 2 H s 2.3 10.0 62.8 0.0 10.9 5.8 + +------------------------------------------------------------------------------ + ORCA POPULATION ANALYSIS +------------------------------------------------------------------------------ +Input electron density ... ho-h_cas_aDZ_scanSA.scfp +Input spin density ... ho-h_cas_aDZ_scanSA.scfr +BaseName (.gbw .S,...) ... ho-h_cas_aDZ_scanSA + + ******************************** + * MULLIKEN POPULATION ANALYSIS * + ******************************** + +------------------------------------------ +MULLIKEN ATOMIC CHARGES AND SPIN DENSITIES +------------------------------------------ + 0 O : -0.091591 0.533779 + 1 H : 0.212703 0.037948 + 2 H : -0.121112 0.428273 +Sum of atomic charges : -0.0000000 +Sum of atomic spin densities: 1.0000000 + +--------------------------------------------------- +MULLIKEN REDUCED ORBITAL CHARGES AND SPIN DENSITIES +--------------------------------------------------- +CHARGE + 0 O s : 3.895214 s : 3.895214 + pz : 1.238534 p : 4.193990 + px : 1.395627 + py : 1.559829 + dz2 : 0.002182 d : 0.002387 + dxz : 0.000925 + dyz : 0.000450 + dx2y2 : -0.002020 + dxy : 0.000849 + 1 H s : 0.720618 s : 0.720618 + pz : 0.007117 p : 0.066679 + px : 0.042341 + py : 0.017221 + 2 H s : 1.037674 s : 1.037674 + pz : 0.002735 p : 0.083438 + px : 0.009288 + py : 0.071414 + +SPIN + 0 O s : -0.005897 s : -0.005897 + pz : 0.494664 p : 0.536508 + px : 0.020326 + py : 0.021517 + dz2 : 0.001452 d : 0.003168 + dxz : 0.000369 + dyz : 0.000180 + dx2y2 : 0.000724 + dxy : 0.000442 + 1 H s : 0.031698 s : 0.031698 + pz : 0.002843 p : 0.006250 + px : 0.003094 + py : 0.000314 + 2 H s : 0.399953 s : 0.399953 + pz : 0.001092 p : 0.028320 + px : 0.000322 + py : 0.026906 + + + ******************************* + * LOEWDIN POPULATION ANALYSIS * + ******************************* + +----------------------------------------- +LOEWDIN ATOMIC CHARGES AND SPIN DENSITIES +----------------------------------------- + 0 O : 0.327913 0.598888 + 1 H : -0.120874 0.112062 + 2 H : -0.207039 0.289050 + +-------------------------------------------------- +LOEWDIN REDUCED ORBITAL CHARGES AND SPIN DENSITIES +-------------------------------------------------- +CHARGE + 0 O s : 3.486144 s : 3.486144 + pz : 1.144073 p : 4.124450 + px : 1.435987 + py : 1.544390 + dz2 : 0.016404 d : 0.061493 + dxz : 0.000208 + dyz : 0.000112 + dx2y2 : 0.042362 + dxy : 0.002407 + 1 H s : 0.727468 s : 0.727468 + pz : 0.062161 p : 0.393406 + px : 0.234296 + py : 0.096949 + 2 H s : 0.800667 s : 0.800667 + pz : 0.043207 p : 0.406372 + px : 0.061307 + py : 0.301859 + +SPIN + 0 O s : 0.065340 s : 0.065340 + pz : 0.456937 p : 0.522591 + px : 0.013462 + py : 0.052192 + dz2 : 0.005177 d : 0.010958 + dxz : 0.000083 + dyz : 0.000045 + dx2y2 : 0.004967 + dxy : 0.000685 + 1 H s : 0.073446 s : 0.073446 + pz : 0.024827 p : 0.038616 + px : 0.010057 + py : 0.003733 + 2 H s : 0.205101 s : 0.205101 + pz : 0.017257 p : 0.083949 + px : 0.000143 + py : 0.066550 + + + ***************************** + * MAYER POPULATION ANALYSIS * + ***************************** + + NA - Mulliken gross atomic population + ZA - Total nuclear charge + QA - Mulliken gross atomic charge + VA - Mayer's total valence + BVA - Mayer's bonded valence + FA - Mayer's free valence + + ATOM NA ZA QA VA BVA FA + 0 O 8.0916 8.0000 -0.0916 2.4889 1.4067 1.0822 + 1 H 0.7873 1.0000 0.2127 1.0240 0.9049 0.1191 + 2 H 1.1211 1.0000 -0.1211 1.3760 0.6192 0.7568 + + Mayer bond orders larger than 0.100000 +B( 0-O , 1-H ) : 0.8462 B( 0-O , 2-H ) : 0.5605 + +------------------ +MOLECULAR ORBITALS +------------------ + 0 1 2 3 4 5 + -20.72768 -1.27894 -0.79953 -0.81576 -0.41404 -0.00660 + 2.00000 2.00000 1.98232 1.97292 1.24976 0.76743 + -------- -------- -------- -------- -------- -------- + 0O 1s -1.001385 -0.002038 -0.001511 0.001404 -0.000000 0.014889 + 0O 2s -0.001819 -0.486801 0.072246 0.065926 -0.000000 0.171079 + 0O 3s 0.007487 -0.524001 -0.028297 -0.013393 -0.000000 0.336950 + 0O 4s 0.004070 -0.073974 0.031726 -0.006497 0.000000 0.027435 + 0O 1pz -0.000000 0.000000 0.000000 -0.000000 -0.671605 0.000000 + 0O 1px -0.000523 0.173940 0.248161 0.464915 0.000000 0.086915 + 0O 1py -0.001279 0.101183 0.496939 -0.246319 0.000000 0.291764 + 0O 2pz -0.000000 0.000000 0.000000 -0.000000 -0.449280 -0.000000 + 0O 2px 0.001632 0.125816 0.132830 0.204078 0.000000 0.054755 + 0O 2py 0.000674 0.077962 0.287854 -0.119010 0.000000 0.231439 + 0O 3pz -0.000000 0.000000 0.000000 -0.000000 -0.039163 -0.000000 + 0O 3px 0.000683 0.002584 0.019479 0.022714 -0.000000 -0.069698 + 0O 3py 0.000338 0.001070 0.042137 -0.013060 0.000000 0.004524 + 0O 1dz2 0.000235 0.001227 -0.009945 -0.005914 -0.000000 0.002363 + 0O 1dxz -0.000000 0.000000 0.000000 -0.000000 -0.010250 0.000000 + 0O 1dyz -0.000000 0.000000 0.000000 -0.000000 -0.006280 0.000000 + 0O 1dx2y2 -0.000010 0.002490 -0.003905 0.022908 -0.000000 0.004956 + 0O 1dxy -0.000023 0.003795 0.007353 -0.000936 0.000000 0.007568 + 0O 2dz2 -0.000319 -0.008093 0.004509 0.004823 -0.000000 0.016556 + 0O 2dxz 0.000000 0.000000 0.000000 -0.000000 -0.016126 0.000000 + 0O 2dyz -0.000000 0.000000 0.000000 -0.000000 -0.012839 0.000000 + 0O 2dx2y2 -0.000053 0.004358 0.002705 -0.020146 0.000000 0.007345 + 0O 2dxy -0.000143 0.005884 0.015454 0.003623 0.000000 0.012237 + 1H 1s -0.000073 -0.032042 0.153277 0.404425 -0.000000 -0.069412 + 1H 2s -0.004155 0.057582 0.003100 0.034727 -0.000000 -0.090272 + 1H 3s -0.000389 0.003292 0.004845 -0.004794 -0.000000 -0.056530 + 1H 1pz -0.000000 0.000000 0.000000 -0.000000 -0.018890 0.000000 + 1H 1px -0.000346 0.018717 -0.022870 -0.054154 0.000000 -0.017970 + 1H 1py -0.000025 0.000563 0.020901 -0.001436 0.000000 0.008675 + 1H 2pz -0.000000 0.000000 0.000000 0.000000 0.000646 -0.000000 + 1H 2px 0.001865 -0.009929 0.008298 0.015403 0.000000 -0.052050 + 1H 2py -0.000167 0.000709 0.004195 -0.002919 0.000000 -0.000792 + 2H 1s -0.001071 -0.061184 0.288107 -0.175233 0.000000 -0.260479 + 2H 2s -0.002537 0.050236 0.008129 -0.021160 0.000000 -0.542655 + 2H 3s -0.000129 0.005630 0.011914 0.003200 -0.000000 -0.385490 + 2H 1pz -0.000000 0.000000 0.000000 -0.000000 -0.013440 0.000000 + 2H 1px -0.000042 0.000776 0.012560 0.008679 0.000000 0.003183 + 2H 1py 0.000130 0.019754 -0.045075 0.024299 -0.000000 -0.038303 + 2H 2pz -0.000000 -0.000000 -0.000000 0.000000 0.002821 0.000000 + 2H 2px -0.000012 0.000932 0.001244 0.002095 0.000000 -0.016270 + 2H 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0.291848 0.055856 + 1H 1s 0.000000 0.000000 0.101456 -0.718413 -1.456666 + 1H 2s 0.000000 0.000000 0.091901 -0.885120 -2.055855 + 1H 3s -0.000000 -0.000000 0.033346 -0.083793 -0.063136 + 1H 1pz -0.046359 0.130677 -0.000000 -0.000000 0.000000 + 1H 1px -0.000000 -0.000000 -0.054102 0.494387 1.019699 + 1H 1py -0.000000 0.000000 0.101266 -0.116042 -0.101460 + 1H 2pz 0.181216 -0.385312 0.000000 0.000000 -0.000000 + 1H 2px 0.000000 -0.000000 -0.148865 0.323270 0.764018 + 1H 2py 0.000000 -0.000000 -0.295153 -0.197084 -0.092145 + 2H 1s 0.000000 0.000000 0.142178 -0.790775 0.537671 + 2H 2s 0.000000 0.000000 0.210963 -0.648596 0.940024 + 2H 3s 0.000000 0.000000 -0.010670 0.028202 -0.024400 + 2H 1pz -0.060400 -0.030835 -0.000000 -0.000000 0.000000 + 2H 1px 0.000000 0.000000 0.038054 -0.165239 -0.025131 + 2H 1py -0.000000 -0.000000 -0.097149 0.788599 -0.497845 + 2H 2pz 0.332869 0.166068 0.000000 0.000000 -0.000000 + 2H 2px 0.000000 -0.000000 -0.183837 -0.055388 0.016364 + 2H 2py 0.000000 -0.000000 -0.200931 0.220459 -0.407049 + + + +------------------------------------------------------------- + Forming the transition density ... done in 0.0 sec +------------------------------------------------------------- +Memory for address arrays ... done +Make address arrays ... done +Memory for buffers ... done +Setting up spin-function prototypes ... (MAXOPEN=4) 2 4 6 done +Trivial cases - DOMO's ... done ( 0.0 MB) +Number of open shells ... 2 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Number of open shells ... 4 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Coupling container construction done +Memory for address arrays ... done +Make address arrays ... done +Memory for buffers ... done +Setting up spin-function prototypes ... (MAXOPEN=4) 0 2 4 6 done +Trivial cases - DOMO's ... done ( 0.0 MB) +Number of open shells ... 0 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Number of open shells ... 2 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Number of open shells ... 4 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Coupling container construction done + +-------------- +CASSCF TIMINGS +-------------- + +Total time ... 3.2 sec +Sum of individual times ... 2.6 sec ( 81.8%) + +Calculation of AO operators + F(Core) operator ... 0.0 sec ( 1.1%) + G(Act) operator ... 0.0 sec ( 0.8%) +Calculation of MO transformed quantities + J(MO) operators ... 1.2 sec ( 37.0%) + AO->MO one electron integrals ... 0.0 sec ( 0.0%) +Configuration interaction steps + CI-setup phase ... 0.2 sec ( 5.6%) + CI-solution phase ... 1.2 sec ( 36.2%) + Generation of densities ... 0.0 sec ( 0.3%) +Orbital improvement steps + Orbital gradient ... 0.0 sec ( 0.1%) + O(1) converger ... 0.0 sec ( 0.4%) +CPCM steps + Total CPCM time ... 0.0 sec ( 0.1%) +Properties ... 0.0 sec ( 0.2%) + SOC integral calculation ... 0.0 sec ( 0.0%) + SSC RMEs (incl. integrals) ... 0.0 sec ( 0.0%) + SOC RMEs ... 0.0 sec ( 0.0%) + +Maximum memory used throughout the entire CASSCF-calculation: 38.7 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +------------------------------------------------------------------------------ + ORCA PROPERTY INTEGRAL CALCULATIONS +------------------------------------------------------------------------------ + +GBWName ... ho-h_cas_aDZ_scanSA.gbw +Number of atoms ... 3 +Number of basis functions ... 47 +Max core memory ... 2000 MB + +Dipole integrals ... YES +Quadrupole integrals ... NO +Linear momentum integrals ... NO +Angular momentum integrals ... YES +Higher moments length integrals ... NO +Higher moments velocity integrals ... NO +Kinetic energy integrals ... NO +GIAO right hand sides ... NO +GIAO dipole derivative integrals ... NO +SOC integrals ... NO +EPR diamagnetic integrals (GIAO) ... NO +EPR gauge integrals ... NO +Field gradient integrals ... NO ( 0 nuclei) +Spin-dipole/Fermi contact integrals ... NO ( 0 nuclei) +Contact density integrals ... NO ( 0 nuclei) +Nucleus-orbit integrals ... NO ( 0 nuclei) +Geometric perturbations ... NO ( 3 nuclei) + +Choice of electric origin ... Center of mass +Position of electric origin ... ( -0.3294, -1.4670, -0.0080) +Choice of magnetic origin ... GIAO +Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) + +Calculating integrals ... Electric Dipole (Length) done ( 0.0 sec) +Calculating integrals ... Angular Momentum (ElOri) done ( 0.0 sec) + +Property integrals calculated in 0.0 sec + +Maximum memory used throughout the entire PROPINT-calculation: 3.7 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + ORCA-CASSCF +------------------------------------------------------------------------------- + +Setting up the integral package ... done + + +========================================== +CASSCF UV, CD spectra and dipole moments +========================================== + +---------------------------------------------------------------------------------------------------- + ABSORPTION SPECTRUM VIA TRANSITION ELECTRIC DIPOLE MOMENTS +---------------------------------------------------------------------------------------------------- + Transition Energy Energy Wavelength fosc(D2) D2 DX DY DZ + (eV) (cm-1) (nm) (au**2) (au) (au) (au) +---------------------------------------------------------------------------------------------------- + 0-1A -> 1-1A 5.715648 46099.8 216.9 0.005587809 0.03990 -0.00000 0.00000 -0.19976 + +------------------------------------------------------------------------------------------ + CD SPECTRUM VIA TRANSITION ELECTRIC DIPOLE MOMENTS +------------------------------------------------------------------------------------------ + Transition Energy Energy Wavelength R MX MY MZ + (eV) (cm-1) (nm) (1e40*cgs) (au) (au) (au) +------------------------------------------------------------------------------------------ + 0-1A -> 1-1A 5.715648 46099.8 216.9 0.00000 0.19966 -0.04123 0.00000 +Calculating Transition_Moments ... + +-------------- +CASSCF TIMINGS +-------------- + +Total time ... 0.4 sec +Sum of individual times ... 0.2 sec ( 44.4%) + +Calculation of AO operators +Calculation of MO transformed quantities +Configuration interaction steps + CI-setup phase ... 0.2 sec ( 44.4%) +Orbital improvement steps + +Maximum memory used throughout the entire CASSCF-calculation: 38.7 MB + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -75.887803745274 +------------------------- -------------------- + + *** OPTIMIZATION RUN DONE *** + + +Storing optimized geometry in ho-h_cas_aDZ_scanSA.015.xyz ... done +Storing optimized geometry and energy in ho-h_cas_aDZ_scanSA.xyzall ... done +Storing actual gbw-file in ho-h_cas_aDZ_scanSA.015.gbw ... done + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +------------------------------------------------------------------------------ + ORCA PROPERTY CALCULATIONS +------------------------------------------------------------------------------ + +GBWName ... ho-h_cas_aDZ_scanSA.gbw +Number of atoms ... 3 +Number of basis functions ... 47 +Max core memory ... 2000 MB + +Electric properties: +Dipole moment ... YES +Quadrupole moment ... NO +Static polarizability (Dipole/Dipole) ... NO +Static polarizability (Dipole/Quad.) ... NO +Static polarizability (Quad./Quad.) ... NO +Static polarizability (Velocity) ... NO + +Atomic electric properties: +Dipole moment ... NO +Quadrupole moment ... NO +Static polarizability ... NO + +Choice of electric origin ... Center of mass +Position of electric origin ... -0.329430 -1.467046 -0.008039 + +General magnetic properties: +Magnetizability ... NO + +EPR properties: +g-Tensor (aka g-matrix) ... NO +Zero-Field splitting spin-orbit ... NO +Zero-field splitting spin-spin ... NO +Hyperfine couplings ... NO ( 0 nuclei) +Quadrupole couplings ... NO ( 0 nuclei) +Contact density ... NO ( 0 nuclei) + +NMR properties: +Chemical shifts ... NO ( 0 nuclei) +Spin-rotation constants ... NO ( 0 nuclei) +Spin-spin couplings ... NO ( 0 nuclei, 0 pairs) + +Choice of magnetic origin ... GIAO +Position of magnetic origin ... 0.000000 0.000000 0.000000 + +Properties with geometric perturbations: +SCF Hessian ... NO +IR spectrum ... NO +VCD spectrum ... NO +X-ray spectroscopy properties: +SCF XES/XAS/RIXS spectra ... NO + + +------------- +DIPOLE MOMENT +------------- + +Method : CASSCF +Type of density : Electron Density +Level : Unrelaxed density +State : -1 +Multiplicity : -1 +Irrep : 0 +Energy : -75.8878037452740273 Eh +Relativity type : +Basis : AO + X Y Z +Electronic contribution: -0.316746169 -1.465492823 -0.000000000 +Nuclear contribution : 0.732607242 0.826404634 0.000000000 + ----------------------------------------- +Total Dipole Moment : 0.415861073 -0.639088189 0.000000000 + ----------------------------------------- +Magnitude (a.u.) : 0.762478947 +Magnitude (Debye) : 1.938067463 + + + +-------------------- +Rotational spectrum +-------------------- + +Rotational constants in cm-1: 21.914791 12.237723 7.852632 +Rotational constants in MHz : 656988.893635 366877.699574 235415.996128 + +Dipole components along the rotational axes: +x,y,z [a.u.] : 0.762025 0.026306 0.000000 +x,y,z [Debye]: 1.936914 0.066865 0.000000 + + + +Dipole moment calculation done in 0.1 sec + +Maximum memory used throughout the entire PROP-calculation: 15.5 MB + + ************************************************************* + * RELAXED SURFACE SCAN STEP 16 * + * * + * Bond ( 2, 0) : 0.90000000 * + ************************************************************* + +Geometry optimization settings: +Update method Update .... BFGS +Choice of coordinates CoordSys .... (2022) Redundant Internals +Initial Hessian InHess .... Almloef's Model +Max. no of cycles MaxIter .... 50 + +Convergence Tolerances: +Energy Change TolE .... 5.0000e-06 Eh +Max. Gradient TolMAXG .... 3.0000e-04 Eh/bohr +RMS Gradient TolRMSG .... 1.0000e-04 Eh/bohr +Max. Displacement TolMAXD .... 4.0000e-03 bohr +RMS Displacement TolRMSD .... 2.0000e-03 bohr +Strict Convergence .... False + +------------------------------------------------------------------------------ + ORCA OPTIMIZATION COORDINATE SETUP +------------------------------------------------------------------------------ + +The optimization will be done in redundant internal coordinates (2022) +Making redundant internal coordinates ... (2022 redundants) done +Evaluating the initial hessian ... (Almloef) done +Evaluating the coordinates ... done +Calculating the B-matrix .... done +Calculating the G-matrix .... done +Diagonalizing the G-matrix .... done +Will constrain atom 0 coordinate 3 +Will constrain atom 1 coordinate 3 +Will constrain atom 2 coordinate 3 +The first mode is .... 0 +The number of degrees of freedom .... 3 +Storing new coordinates .... done + + ----------------------------------------------------------------- + Redundant Internal Coordinates + + + ----------------------------------------------------------------- + Definition Initial Value Approx d2E/dq + ----------------------------------------------------------------- + 1. B(H 1,O 0) 1.0026 0.446023 + 2. B(H 2,O 0) 0.9000 0.303368 C + 3. A(H 1,O 0,H 2) 101.6338 0.288071 + ----------------------------------------------------------------- + +Number of atoms .... 3 +Number of degrees of freedom .... 3 + + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 1 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + O -0.244500 -0.750859 -0.004254 + H 0.746985 -0.899767 -0.004254 + H -0.293054 0.147831 -0.004254 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 O 8.0000 0 15.999 -0.462038 -1.418918 -0.008039 + 1 H 1.0000 0 1.008 1.411598 -1.700314 -0.008039 + 2 H 1.0000 0 1.008 -0.553791 0.279359 -0.008039 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + H 1 0 0 1.001750035910 0.00000000 0.00000000 + H 1 2 0 1.106666665852 102.18013838 0.00000000 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + H 1 0 0 1.893033222516 0.00000000 0.00000000 + H 1 2 0 2.091296920000 102.18013838 0.00000000 + +--------------------- +BASIS SET INFORMATION +--------------------- +There are 2 groups of distinct atoms + + Group 1 Type O : 18s5p2d contracted to 4s3p2d pattern {8811/311/11} + Group 2 Type H : 5s2p contracted to 3s2p pattern {311/11} + +Atom 0O basis set group => 1 +Atom 1H basis set group => 2 +Atom 2H basis set group => 2 + +------------------------- +BASIS SET IN INPUT FORMAT +------------------------- + + # Basis set for element : H + NewGTO H + S 3 + 1 13.0100000000 0.0334987264 + 2 1.9620000000 0.2348008012 + 3 0.4446000000 0.8136829579 + S 1 + 1 0.1220000000 1.0000000000 + S 1 + 1 0.0297400000 1.0000000000 + P 1 + 1 0.7270000000 1.0000000000 + P 1 + 1 0.1410000000 1.0000000000 + end; + + # Basis set for element : O + NewGTO O + S 8 + 1 11720.0000000000 0.0007096459 + 2 1759.0000000000 0.0054672723 + 3 400.8000000000 0.0278231186 + 4 113.7000000000 0.1047477397 + 5 37.0300000000 0.2829208464 + 6 13.2700000000 0.4484952387 + 7 5.0250000000 0.2708168852 + 8 1.0130000000 0.0154502916 + S 8 + 1 11720.0000000000 -0.0003144434 + 2 1759.0000000000 -0.0024821377 + 3 400.8000000000 -0.0123163554 + 4 113.7000000000 -0.0505389173 + 5 37.0300000000 -0.1393849033 + 6 13.2700000000 -0.3250774948 + 7 5.0250000000 -0.2298483076 + 8 1.0130000000 1.0953793468 + S 1 + 1 0.3023000000 1.0000000000 + S 1 + 1 0.0789600000 1.0000000000 + P 3 + 1 17.7000000000 0.0626791663 + 2 3.8540000000 0.3335365659 + 3 1.0460000000 0.7412396416 + P 1 + 1 0.2753000000 1.0000000000 + P 1 + 1 0.0685600000 1.0000000000 + D 1 + 1 1.1850000000 1.0000000000 + D 1 + 1 0.3320000000 1.0000000000 + end; + + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA STARTUP CALCULATIONS +------------------------------------------------------------------------------ +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021, v3 2022-2024 +------------------------------------------------------------------------------ + + +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 3 +Number of basis functions ... 47 +Number of shells ... 25 +Maximum angular momentum ... 2 +Integral batch strategy ... SHARK/LIBINT Hybrid +RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) +Printlevel ... 1 +Contraction scheme used ... PARTIAL GENERAL contraction +Prescreening option ... SCHWARTZ + Thresh ... 2.500e-11 + Tcut ... 2.500e-12 + Tpresel ... 2.500e-12 +Coulomb Range Separation ... NOT USED +Exchange Range Separation ... NOT USED +Multipole approximations ... NOT USED +Finite Nucleus Model ... NOT USED +CABS basis ... NOT available +Auxiliary Coulomb fitting basis ... NOT available +Auxiliary J/K fitting basis ... NOT available +Auxiliary Correlation fitting basis ... NOT available +Auxiliary 'external' fitting basis ... NOT available + +Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 25 +Save PGC pre-screening integrals ... done ( 0.0 sec) Dimension = 25 +Calculate PGC overlap integrals ... done ( 0.0 sec) Dimension = 19 +Calculating pre-screening integrals (ORCA) ... done ( 0.1 sec) Dimension = 19 +Check shell pair data ... done ( 0.0 sec) +Shell pair information +Shell pair cut-off parameter TPreSel ... 2.5e-12 +Total number of shell pairs ... 325 +Shell pairs after pre-screening ... 325 +Total number of primitive shell pairs ... 505 +Primitive shell pairs kept ... 495 + la=0 lb=0: 136 shell pairs + la=1 lb=0: 112 shell pairs + la=1 lb=1: 28 shell pairs + la=2 lb=0: 32 shell pairs + la=2 lb=1: 14 shell pairs + la=2 lb=2: 3 shell pairs + +Calculating one electron integrals ... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 9.284689524610 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 2.379e-03 +Time for diagonalization ... 0.000 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.003 sec +Total time needed ... 0.007 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit +Diffuse basis detected: some atoms will have their outermost + angular grid increased by 1. + +Total number of grid points ... 13548 +Total number of batches ... 213 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4516 + +--------------------- +SHARK GRID GENERATION +--------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit +Diffuse basis detected: some atoms will have their outermost + angular grid increased by 1. +Steep s-basis detected: some atoms will have their radial + grid points doubled. + +Total number of grid points ... 20095 +Total number of batches ... 316 +Average number of points per batch ... 63 +Average number of grid points per atom ... 6698 +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 0.3 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 11.4 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + ORCA GUESS + Start orbitals & Density for SCF / CASSCF +------------------------------------------------------------------------------- + +------------ +SCF SETTINGS +------------ +Hamiltonian: + Ab initio Hamiltonian Method .... Hartree-Fock(GTOs) + + +General Settings: + Integral files IntName .... ho-h_cas_aDZ_scanSA + Hartree-Fock type HFTyp .... CASSCF + Total Charge Charge .... 0 + Multiplicity Mult .... 1 + Number of Electrons NEL .... 10 + Basis Dimension Dim .... 41 + Nuclear Repulsion ENuc .... 9.2846895246 Eh + +--------------------- +INITIAL GUESS: MOREAD +--------------------- +Guess MOs are being read from file: ho-h_cas_aDZ_scanSA.gbw +Input Geometry matches current geometry (good) +Input basis set matches current basis set (good) +Occupation numbers will be reassigned to an Aufbau configuration +MOs were renormalized +Gram-Schmidt orthogonalization of all MOs with pivot on actives + ------------------ + INITIAL GUESS DONE ( 0.0 sec) + ------------------ + **** ENERGY FILE WAS UPDATED (ho-h_cas_aDZ_scanSA.en.tmp) **** +Finished Guess after 0.3 sec +Maximum memory used throughout the entire GUESS-calculation: 3.6 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + ORCA-CASSCF +------------------------------------------------------------------------------- + +Setting up the integral package ... Building the CAS space ... done (35 configurations for Mult=3) +Building the CAS space ... done (45 configurations for Mult=1) + +SYSTEM-SPECIFIC SETTINGS: +Number of active electrons ... 6 +Number of active orbitals ... 5 +Total number of electrons ... 10 +Total number of orbitals ... 41 + +Determined orbital ranges: + Internal 0 - 1 ( 2 orbitals) + Active 2 - 6 ( 5 orbitals) + External 7 - 40 ( 34 orbitals) +Number of rotation parameters ... 248 + +CI-STEP: +CI strategy ... General CI +Number of multiplicity blocks ... 2 +BLOCK 0 WEIGHT= 0.5000 + Multiplicity ... 3 + #(Configurations) ... 35 + #(CSFs) ... 45 + #(Roots) ... 1 + ROOT=0 WEIGHT= 0.500000 + +BLOCK 1 WEIGHT= 0.5000 + Multiplicity ... 1 + #(Configurations) ... 45 + #(CSFs) ... 50 + #(Roots) ... 2 + ROOT=0 WEIGHT= 0.250000 + ROOT=1 WEIGHT= 0.250000 + + PrintLevel ... 1 + N(GuessMat) ... 2048 + MaxDim(CI) ... 10 + MaxIter(CI) ... 64 + Energy Tolerance CI ... 2.50e-09 + Residual Tolerance CI ... 2.50e-09 + Shift(CI) ... 1.00e-04 + +INTEGRAL-TRANSFORMATION-STEP: + Algorithm ... EXACT + +ORBITAL-IMPROVEMENT-STEP: + Algorithm ... SuperCI(PT) + Default Parametrization ... CAYLEY + Act-Act rotations ... depends on algorithm used + + Note: SuperCI(PT) will ignore FreezeIE, FreezeAct and FreezeGrad. In general Default settings are encouraged. + In conjunction with ShiftUp, ShiftDn or GradScaling the performance of SuperCI(PT) is less optimal. + + MaxRot ... 2.00e-01 + Max. no of vectors (DIIS) ... 15 + DThresh (cut-off) metric ... 1.00e-06 + Switch step at gradient ... 3.00e-02 + Switch step at iteration ... 50 + Switch step to ... SuperCI(PT) + +SCF-SETTINGS: + Incremental ... on + RIJCOSX approximation ... off + RI-JK approximation ... off + AO integral handling ... DIRECT + Integral Neglect Thresh ... 2.50e-11 + Primitive cutoff TCut ... 2.50e-12 + Energy convergence tolerance ... 2.50e-08 + Orbital gradient convergence ... 2.50e-04 + Max. number of iterations ... 75 + + +FINAL ORBITALS: + Active Orbitals ... natural + Internal Orbitals ... canonical + External Orbitals ... canonical + +------------------ +CAS-SCF ITERATIONS +------------------ + + +MACRO-ITERATION 1: + --- Inactive Energy E0 = -62.67136573 Eh +CI-ITERATION 0: + -75.768899271 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -76.014650662 0.000000000000 ( 0.00) + -75.749693871 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + + <<<<<<<<<<<<<<<<<>>>>>>>>>>>>>>>>> + +BLOCK 0 MULT= 3 NROOTS= 1 +ROOT 0: E= -75.7688992714 Eh + 0.97606 [ 34]: 22110 + 0.00823 [ 22]: 20112 + 0.00567 [ 33]: 22101 + 0.00345 [ 28]: 21111 + +BLOCK 1 MULT= 1 NROOTS= 2 +ROOT 0: E= -76.0146506620 Eh + 0.95698 [ 44]: 22200 + 0.01887 [ 25]: 12210 + 0.00811 [ 29]: 20202 + 0.00744 [ 37]: 21201 + 0.00325 [ 17]: 11211 +ROOT 1: E= -75.7496938711 Eh 7.210 eV 58151.3 cm**-1 + 0.97576 [ 43]: 22110 + 0.00845 [ 27]: 20112 + 0.00440 [ 23]: 12120 + 0.00424 [ 35]: 21111 + 0.00279 [ 42]: 22101 + + <<<<<<<<<<<<<<<<<>>>>>>>>>>>>>>>>> + + E(CAS)= -75.825535769 Eh DE= 0.000000e+00 + --- Energy gap subspaces: Ext-Act = -0.510 Act-Int = 0.383 + N(occ)= 1.98813 1.97491 1.24981 0.75667 0.03048 + ||g|| = 1.097967e+00 Max(G)= -6.587109e-01 Rot=6,0 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.171972048 Max(X)(2,1) = 0.102159499 + --- SFit(Active Orbitals) + +MACRO-ITERATION 2: + --- Inactive Energy E0 = -62.78661569 Eh +CI-ITERATION 0: + -75.811370187 0.000000000000 ( 0.11) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -76.040478854 0.000000000000 ( 0.00) + -75.793392861 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.864153022 Eh DE= -3.861725e-02 + --- Energy gap subspaces: Ext-Act = -0.514 Act-Int = 0.487 + N(occ)= 1.99021 1.97528 1.24982 0.75117 0.03352 + ||g|| = 1.433687e-01 Max(G)= -4.869217e-02 Rot=5,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.090706108 Max(X)(12,5) = -0.035144463 + --- SFit(Active Orbitals) + +MACRO-ITERATION 3: + --- Inactive Energy E0 = -62.74722581 Eh +CI-ITERATION 0: + -75.817502763 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -76.039717083 0.000000000000 ( 0.00) + -75.800941025 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.868915908 Eh DE= -4.762886e-03 + --- Energy gap subspaces: Ext-Act = -0.513 Act-Int = 0.459 + N(occ)= 1.99124 1.97547 1.24983 0.74671 0.03675 + ||g|| = 7.287432e-02 Max(G)= -2.069298e-02 Rot=5,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.067828889 Max(X)(2,1) = -0.031685542 + --- SFit(Active Orbitals) + +MACRO-ITERATION 4: + --- Inactive Energy E0 = -62.65488281 Eh +CI-ITERATION 0: + -75.822441540 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -76.037022549 0.000000000000 ( 0.00) + -75.807689234 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.872398716 Eh DE= -3.482808e-03 + --- Energy gap subspaces: Ext-Act = -0.517 Act-Int = 0.386 + N(occ)= 1.99261 1.97571 1.24984 0.73826 0.04358 + ||g|| = 2.908709e-02 Max(G)= 1.112750e-02 Rot=16,5 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.038796631 Max(X)(7,5) = -0.019630135 + --- SFit(Active Orbitals) + +MACRO-ITERATION 5: + --- Inactive Energy E0 = -62.59475844 Eh +CI-ITERATION 0: + -75.823843295 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -76.035993509 0.000000000000 ( 0.00) + -75.809784641 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.873366185 Eh DE= -9.674695e-04 + --- Energy gap subspaces: Ext-Act = -0.524 Act-Int = 0.333 + N(occ)= 1.99326 1.97584 1.24984 0.73093 0.05012 + ||g|| = 1.628445e-02 Max(G)= 6.003966e-03 Rot=16,5 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.021549302 Max(X)(7,5) = 0.013978727 + --- SFit(Active Orbitals) + +MACRO-ITERATION 6: + --- Inactive Energy E0 = -62.55190573 Eh +CI-ITERATION 0: + -75.824334164 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -76.036111321 0.000000000000 ( 0.00) + -75.810206284 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.873746483 Eh DE= -3.802980e-04 + --- Energy gap subspaces: Ext-Act = -0.530 Act-Int = 0.294 + N(occ)= 1.99355 1.97601 1.24984 0.72340 0.05720 + ||g|| = 8.858198e-03 Max(G)= -2.786007e-03 Rot=24,5 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.011487286 Max(X)(2,1) = -0.007652732 + --- SFit(Active Orbitals) + +MACRO-ITERATION 7: + --- Inactive Energy E0 = -62.52501469 Eh +CI-ITERATION 0: + -75.824421915 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -76.036155142 0.000000000000 ( 0.00) + -75.810229427 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.873807100 Eh DE= -6.061687e-05 + --- Energy gap subspaces: Ext-Act = -0.533 Act-Int = 0.271 + N(occ)= 1.99363 1.97605 1.24984 0.72037 0.06012 + ||g|| = 6.263729e-03 Max(G)= -2.018417e-03 Rot=5,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.006970455 Max(X)(2,1) = -0.005579900 + --- SFit(Active Orbitals) + +MACRO-ITERATION 8: + --- Inactive Energy E0 = -62.49943359 Eh +CI-ITERATION 0: + -75.824435361 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -76.036205124 0.000000000000 ( 0.00) + -75.810219543 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.873823847 Eh DE= -1.674733e-05 + --- Energy gap subspaces: Ext-Act = -0.534 Act-Int = 0.249 + N(occ)= 1.99368 1.97606 1.24984 0.71833 0.06209 + ||g|| = 2.295727e-03 Max(G)= -9.495131e-04 Rot=5,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.004488122 Max(X)(2,1) = -0.003880090 + --- SFit(Active Orbitals) + +MACRO-ITERATION 9: + --- Inactive Energy E0 = -62.48006641 Eh +CI-ITERATION 0: + -75.824428360 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -76.036257986 0.000000000000 ( 0.00) + -75.810189171 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.873825969 Eh DE= -2.121647e-06 + --- Energy gap subspaces: Ext-Act = -0.534 Act-Int = 0.233 + N(occ)= 1.99371 1.97604 1.24984 0.71755 0.06286 + ||g|| = 1.292116e-03 Max(G)= -5.363394e-04 Rot=5,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.001796950 Max(X)(2,1) = -0.001325557 + --- SFit(Active Orbitals) + +MACRO-ITERATION 10: + --- Inactive Energy E0 = -62.47145338 Eh +CI-ITERATION 0: + -75.824421534 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -76.036287374 0.000000000000 ( 0.00) + -75.810175270 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.873826428 Eh DE= -4.591954e-07 + --- Energy gap subspaces: Ext-Act = -0.533 Act-Int = 0.225 + N(occ)= 1.99372 1.97602 1.24984 0.71740 0.06302 + ||g|| = 3.772110e-04 Max(G)= -1.346615e-04 Rot=6,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.001120347 Max(X)(2,1) = -0.000858388 + --- SFit(Active Orbitals) + +MACRO-ITERATION 11: + --- Inactive Energy E0 = -62.46354914 Eh +CI-ITERATION 0: + -75.824420988 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -76.036294899 0.000000000000 ( 0.00) + -75.810169134 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.873826502 Eh DE= -7.406825e-08 + --- Energy gap subspaces: Ext-Act = -0.532 Act-Int = 0.218 + N(occ)= 1.99373 1.97601 1.24984 0.71728 0.06315 + ||g|| = 3.593092e-04 Max(G)= -1.335529e-04 Rot=16,5 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.000417639 Max(X)(3,1) = 0.000198996 + --- SFit(Active Orbitals) + +MACRO-ITERATION 12: + --- Inactive Energy E0 = -62.46411035 Eh +CI-ITERATION 0: + -75.824423456 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -76.036278206 0.000000000000 ( 0.00) + -75.810181385 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.873826626 Eh DE= -1.235138e-07 + --- Energy gap subspaces: Ext-Act = -0.532 Act-Int = 0.219 + N(occ)= 1.99372 1.97601 1.24984 0.71751 0.06292 + ||g|| = 1.749473e-04 Max(G)= -6.234182e-05 Rot=5,1 + ---- THE CAS-SCF GRADIENT HAS CONVERGED ---- + --- FINALIZING ORBITALS --- + ---- DOING ONE FINAL ITERATION FOR PRINTING ---- + --- Canonicalize Internal Space + --- Canonicalize External Space + +MACRO-ITERATION 13: + --- Inactive Energy E0 = -62.46411035 Eh + --- All densities will be recomputed +CI-ITERATION 0: + -75.824423456 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -76.036278206 0.000000000000 ( 0.00) + -75.810181385 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.873826626 Eh DE= 2.472689e-12 + --- Energy gap subspaces: Ext-Act = -0.570 Act-Int = 0.240 + N(occ)= 1.99773 1.97544 1.24984 0.75552 0.02147 + ||g|| = 1.749473e-04 Max(G)= -5.654890e-05 Rot=34,2 +-------------- +CASSCF RESULTS +-------------- + +Final CASSCF energy : -75.873826626 Eh -2064.6318 eV + +---------------- +ORBITAL ENERGIES +---------------- + + NO OCC E(Eh) E(eV) + 0 2.0000 -20.767665 -565.1169 + 1 2.0000 -1.246873 -33.9291 + 2 1.9977 -1.007040 -27.4030 + 3 1.9754 -0.881530 -23.9877 + 4 1.2498 -0.458112 -12.4659 + 5 0.7555 -0.024998 -0.6802 + 6 0.0215 0.630135 17.1469 + 7 0.0000 0.060247 1.6394 + 8 0.0000 0.132144 3.5958 + 9 0.0000 0.154459 4.2030 + 10 0.0000 0.177340 4.8257 + 11 0.0000 0.212307 5.7772 + 12 0.0000 0.299807 8.1582 + 13 0.0000 0.347569 9.4578 + 14 0.0000 0.354694 9.6517 + 15 0.0000 0.390767 10.6333 + 16 0.0000 0.442645 12.0450 + 17 0.0000 0.525088 14.2884 + 18 0.0000 0.602895 16.4056 + 19 0.0000 0.686675 18.6854 + 20 0.0000 0.854843 23.2615 + 21 0.0000 0.998366 27.1669 + 22 0.0000 1.022113 27.8131 + 23 0.0000 1.050612 28.5886 + 24 0.0000 1.141824 31.0706 + 25 0.0000 1.307689 35.5840 + 26 0.0000 1.359939 37.0058 + 27 0.0000 1.475846 40.1598 + 28 0.0000 1.915093 52.1123 + 29 0.0000 1.924617 52.3715 + 30 0.0000 2.036293 55.4104 + 31 0.0000 2.239589 60.9423 + 32 0.0000 2.284799 62.1725 + 33 0.0000 2.532266 68.9065 + 34 0.0000 2.649339 72.0922 + 35 0.0000 2.871534 78.1384 + 36 0.0000 3.504087 95.3510 + 37 0.0000 3.540445 96.3404 + 38 0.0000 3.545122 96.4677 + 39 0.0000 3.833737 104.3213 + 40 0.0000 4.204369 114.4067 + + +--------------------------------------------- +CAS-SCF STATES FOR BLOCK 0 MULT= 3 NROOTS= 1 +--------------------------------------------- + +ROOT 0: E= -75.8244234563 Eh + 0.98823 [ 34]: 22110 + 0.00672 [ 22]: 20112 + + +--------------------------------------------- +CAS-SCF STATES FOR BLOCK 1 MULT= 1 NROOTS= 2 +--------------------------------------------- + +ROOT 0: E= -76.0362782056 Eh + 0.96564 [ 44]: 22200 + 0.01487 [ 37]: 21201 + 0.00596 [ 29]: 20202 + 0.00554 [ 38]: 21210 + 0.00285 [ 25]: 12210 +ROOT 1: E= -75.8101813851 Eh 6.152 eV 49622.5 cm**-1 + 0.98442 [ 43]: 22110 + 0.00688 [ 27]: 20112 + 0.00256 [ 36]: 21120 + + +----------------------------- +SA-CASSCF TRANSITION ENERGIES +------------------------------ + +LOWEST ROOT (ROOT 0 ,MULT 1) = -76.036278206 Eh -2069.052 eV + +STATE ROOT MULT DE/a.u. DE/eV DE/cm**-1 + 1: 0 3 0.211855 5.765 46496.7 + 2: 1 1 0.226097 6.152 49622.5 + + +-------------- +DENSITY MATRIX +-------------- + + 0 1 2 3 4 + 0 1.997735 0.000000 -0.000000 -0.000000 -0.000000 + 1 0.000000 1.975445 -0.000000 0.000000 0.000000 + 2 -0.000000 -0.000000 1.249837 0.000000 0.000000 + 3 -0.000000 0.000000 0.000000 0.755517 0.000000 + 4 -0.000000 0.000000 0.000000 0.000000 0.021466 +Trace of the electron density: 6.000000 +Extracting Spin-Density from 2-RDM (MULT=3) ... done +Extracting Spin-Density from 2-RDM (MULT=1) ... done + +------------------- +SPIN-DENSITY MATRIX +------------------- + + 0 1 2 3 4 + 0 0.000415 0.000309 0.000000 0.008148 -0.006499 + 1 0.000309 -0.000037 0.000000 0.011070 -0.011185 + 2 0.000000 0.000000 0.499429 -0.000000 0.000000 + 3 0.008148 0.011070 -0.000000 0.498775 -0.000978 + 4 -0.006499 -0.011185 0.000000 -0.000978 0.001418 +Trace of the spin density: 1.000000 + +----------------- +ENERGY COMPONENTS +----------------- + +One electron energy : -121.420703767 Eh -3304.0253 eV +Two electron energy : 36.262187616 Eh 986.7443 eV +Nuclear repulsion energy : 9.284689525 Eh 252.6492 eV + ---------------- + -75.873826626 + +Kinetic energy : 76.047379084 Eh 2069.3544 eV +Potential energy : -151.921205710 Eh -4133.9862 eV +Virial ratio : -1.997717838 + ---------------- + -75.873826626 + +Core energy : -62.464110349 Eh -1699.7349 eV + + +---------------------------- +LOEWDIN ORBITAL-COMPOSITIONS +---------------------------- + + 0 1 2 3 4 5 + -20.76767 -1.24687 -1.00704 -0.88153 -0.45811 -0.02500 + 2.00000 2.00000 1.99773 1.97544 1.24984 0.75552 + -------- -------- -------- -------- -------- -------- + 0 O s 98.9 59.5 4.1 1.7 0.0 13.8 + 0 O pz 0.0 0.0 0.0 0.0 89.0 0.0 + 0 O px 0.0 8.4 1.3 61.7 0.0 5.5 + 0 O py 0.0 9.5 60.0 2.4 0.0 1.9 + 0 O dz2 0.0 0.0 0.3 0.2 0.0 0.3 + 0 O dx2y2 0.0 0.0 0.8 1.1 0.0 0.1 + 1 H s 0.0 3.2 0.6 24.1 0.0 36.3 + 1 H pz 0.0 0.0 0.0 0.0 4.5 0.0 + 1 H px 0.3 7.0 0.2 2.9 0.0 7.7 + 1 H py 0.0 0.2 3.5 0.1 0.0 0.2 + 2 H s 0.1 3.9 25.9 0.6 0.0 29.5 + 2 H pz 0.0 0.0 0.0 0.0 6.4 0.0 + 2 H px 0.0 0.6 0.2 4.7 0.0 0.4 + 2 H py 0.7 7.7 3.1 0.4 0.0 4.1 + + 6 7 8 9 10 11 + 0.63014 0.06025 0.13214 0.15446 0.17734 0.21231 + 0.02147 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 O s 2.1 0.2 7.9 0.0 34.6 3.8 + 0 O pz 0.0 0.0 0.0 92.1 0.0 0.0 + 0 O px 37.2 5.8 24.0 0.0 27.2 27.1 + 0 O py 6.7 10.2 32.4 0.0 7.2 36.5 + 0 O dz2 1.3 0.0 0.4 0.0 0.4 0.1 + 0 O dxz 0.0 0.0 0.0 0.2 0.0 0.0 + 0 O dyz 0.0 0.0 0.0 0.2 0.0 0.0 + 0 O dx2y2 6.7 0.1 0.2 0.0 0.0 5.1 + 0 O dxy 0.3 0.0 0.0 0.0 0.1 0.2 + 1 H s 32.6 44.7 6.2 0.0 6.4 9.9 + 1 H pz 0.0 0.0 0.0 3.8 0.0 0.0 + 1 H px 4.1 1.2 0.0 0.0 0.7 2.4 + 1 H py 0.3 0.2 2.9 0.0 0.1 3.7 + 2 H s 4.4 35.8 22.1 0.0 18.8 4.2 + 2 H pz 0.0 0.0 0.0 3.7 0.0 0.0 + 2 H px 1.3 0.0 0.9 0.0 1.8 5.5 + 2 H py 3.0 1.6 2.9 0.0 2.7 1.4 + + 12 13 14 15 16 17 + 0.29981 0.34757 0.35469 0.39077 0.44264 0.52509 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 O s 20.7 9.1 0.0 0.0 4.1 0.8 + 0 O pz 0.0 0.0 0.0 12.3 0.0 0.0 + 0 O px 1.0 5.4 0.0 0.0 2.9 6.0 + 0 O py 1.7 5.2 0.0 0.0 4.3 5.2 + 0 O dz2 5.1 3.5 0.0 0.0 0.7 0.0 + 0 O dxz 0.0 0.0 5.0 4.9 0.0 0.0 + 0 O dyz 0.0 0.0 5.0 5.8 0.0 0.0 + 0 O dx2y2 1.6 0.3 0.0 0.0 0.1 0.7 + 0 O dxy 4.2 5.2 0.0 0.0 0.3 0.4 + 1 H s 2.9 0.2 0.0 0.0 9.7 1.0 + 1 H pz 0.0 0.0 50.5 33.7 0.0 0.0 + 1 H px 0.0 0.4 0.0 0.0 71.1 5.5 + 1 H py 16.3 27.0 0.0 0.0 2.2 40.7 + 2 H s 11.5 2.6 0.0 0.0 0.5 0.6 + 2 H pz 0.0 0.0 39.4 43.4 0.0 0.0 + 2 H px 11.1 27.9 0.0 0.0 1.2 38.8 + 2 H py 23.9 13.2 0.0 0.0 2.7 0.2 + + 18 19 20 21 22 23 + 0.60290 0.68667 0.85484 0.99837 1.02211 1.05061 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 O s 13.1 4.2 3.6 0.0 1.0 0.0 + 0 O pz 0.0 0.0 0.0 9.1 0.0 0.1 + 0 O px 0.9 4.1 0.7 0.0 3.8 0.0 + 0 O py 11.4 2.0 2.3 0.0 2.8 0.0 + 0 O dz2 0.1 0.0 43.1 0.0 16.0 0.0 + 0 O dxz 0.0 0.0 0.0 44.4 0.0 37.4 + 0 O dyz 0.0 0.0 0.0 35.5 0.0 43.3 + 0 O dx2y2 0.1 15.6 6.3 0.0 2.5 0.0 + 0 O dxy 0.3 0.0 1.2 0.0 50.0 0.0 + 1 H s 2.1 50.7 15.3 0.0 2.1 0.0 + 1 H pz 0.0 0.0 0.0 5.1 0.0 9.4 + 1 H px 2.8 1.4 0.1 0.0 1.5 0.0 + 1 H py 0.1 0.2 1.5 0.0 9.7 0.0 + 2 H s 27.4 13.1 20.0 0.0 1.3 0.0 + 2 H pz 0.0 0.0 0.0 5.8 0.0 9.7 + 2 H px 0.6 0.6 0.5 0.0 9.0 0.0 + 2 H py 41.1 8.0 5.2 0.0 0.6 0.0 + + 24 25 26 27 28 29 + 1.14182 1.30769 1.35994 1.47585 1.91509 1.92462 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 O s 1.3 0.7 0.0 13.3 0.0 0.0 + 0 O pz 0.0 0.0 90.1 0.0 0.4 0.0 + 0 O px 15.7 0.4 0.0 25.7 0.0 2.4 + 0 O py 4.3 34.9 0.0 15.7 0.0 2.0 + 0 O dz2 16.6 0.2 0.0 10.9 0.0 0.0 + 0 O dxz 0.0 0.0 1.5 0.0 6.8 0.0 + 0 O dyz 0.0 0.0 2.5 0.0 4.8 0.0 + 0 O dx2y2 12.7 29.2 0.0 1.6 0.0 4.8 + 0 O dxy 18.6 0.1 0.0 2.7 0.0 0.0 + 1 H s 13.3 2.6 0.0 6.6 0.0 1.9 + 1 H pz 0.0 0.0 3.1 0.0 61.4 0.0 + 1 H px 2.6 0.6 0.0 1.6 0.0 5.3 + 1 H py 1.3 2.0 0.0 3.7 0.0 42.9 + 2 H s 4.5 22.5 0.0 11.1 0.0 1.1 + 2 H pz 0.0 0.0 2.9 0.0 26.6 0.0 + 2 H px 6.4 0.5 0.0 3.0 0.0 38.1 + 2 H py 2.7 6.3 0.0 4.0 0.0 1.4 + + 30 31 32 33 34 35 + 2.03629 2.23959 2.28480 2.53227 2.64934 2.87153 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 O s 0.0 15.5 1.4 17.1 18.3 33.7 + 0 O pz 6.6 0.0 0.0 0.0 0.0 0.0 + 0 O px 0.0 2.0 7.0 7.8 5.8 5.1 + 0 O py 0.0 4.4 1.7 18.2 6.6 3.2 + 0 O dz2 0.0 0.2 0.7 0.0 0.5 33.0 + 0 O dxz 2.1 0.0 0.0 0.0 0.0 0.0 + 0 O dyz 6.3 0.0 0.0 0.0 0.0 0.0 + 0 O dx2y2 0.0 0.5 2.3 15.4 26.8 0.9 + 0 O dxy 0.0 13.4 7.4 0.7 0.4 0.8 + 1 H s 0.0 0.8 0.6 7.6 4.7 5.8 + 1 H pz 26.2 0.0 0.0 0.0 0.0 0.0 + 1 H px 0.0 10.0 52.3 6.4 0.1 2.8 + 1 H py 0.0 33.3 0.3 3.9 0.1 1.8 + 2 H s 0.0 0.9 0.9 5.4 7.3 5.8 + 2 H pz 58.8 0.0 0.0 0.0 0.0 0.0 + 2 H px 0.0 16.6 21.9 1.6 1.5 2.2 + 2 H py 0.0 2.5 3.5 15.9 28.0 4.9 + + 36 37 38 39 40 + 3.50409 3.54044 3.54512 3.83374 4.20437 + 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- + 0 O s 0.0 0.0 0.8 12.4 2.3 + 0 O pz 0.3 0.0 0.0 0.0 0.0 + 0 O px 0.0 0.0 0.2 2.6 2.3 + 0 O py 0.0 0.0 0.1 0.6 6.4 + 0 O dz2 0.0 0.0 11.8 51.6 3.0 + 0 O dxz 81.3 16.4 0.0 0.0 0.0 + 0 O dyz 16.4 80.2 0.0 0.0 0.0 + 0 O dx2y2 0.0 0.0 0.7 5.9 57.9 + 0 O dxy 0.0 0.0 81.8 11.6 0.0 + 1 H s 0.0 0.0 0.2 5.2 2.7 + 1 H pz 1.6 0.5 0.0 0.0 0.0 + 1 H px 0.0 0.0 0.1 6.1 2.6 + 1 H py 0.0 0.0 1.5 0.1 0.1 + 2 H s 0.0 0.0 0.0 2.6 15.5 + 2 H pz 0.5 2.8 0.0 0.0 0.0 + 2 H px 0.0 0.0 2.8 0.1 0.1 + 2 H py 0.0 0.0 0.0 1.2 7.1 + +---------------------------- +LOEWDIN REDUCED ACTIVE MOs +---------------------------- + + 0 1 2 3 4 5 + -20.76767 -1.24687 -1.00704 -0.88153 -0.45811 -0.02500 + 2.00000 2.00000 1.99773 1.97544 1.24984 0.75552 + -------- -------- -------- -------- -------- -------- + 0 O s 98.9 59.5 4.1 1.7 0.0 13.8 + 0 O pz 0.0 0.0 0.0 0.0 89.0 0.0 + 0 O px 0.0 8.4 1.3 61.7 0.0 5.5 + 0 O py 0.0 9.5 60.0 2.4 0.0 1.9 + 1 H s 0.0 3.2 0.6 24.1 0.0 36.3 + 1 H px 0.3 7.0 0.2 2.9 0.0 7.7 + 2 H s 0.1 3.9 25.9 0.6 0.0 29.5 + 2 H pz 0.0 0.0 0.0 0.0 6.4 0.0 + 2 H py 0.7 7.7 3.1 0.4 0.0 4.1 + + 6 7 8 9 10 11 + 0.63014 0.06025 0.13214 0.15446 0.17734 0.21231 + 0.02147 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 O s 2.1 0.2 7.9 0.0 34.6 3.8 + 0 O pz 0.0 0.0 0.0 92.1 0.0 0.0 + 0 O px 37.2 5.8 24.0 0.0 27.2 27.1 + 0 O py 6.7 10.2 32.4 0.0 7.2 36.5 + 0 O dx2y2 6.7 0.1 0.2 0.0 0.0 5.1 + 1 H s 32.6 44.7 6.2 0.0 6.4 9.9 + 2 H s 4.4 35.8 22.1 0.0 18.8 4.2 + 2 H px 1.3 0.0 0.9 0.0 1.8 5.5 + +------------------------------------------------------------------------------ + ORCA POPULATION ANALYSIS +------------------------------------------------------------------------------ +Input electron density ... ho-h_cas_aDZ_scanSA.scfp +Input spin density ... ho-h_cas_aDZ_scanSA.scfr +BaseName (.gbw .S,...) ... ho-h_cas_aDZ_scanSA + + ******************************** + * MULLIKEN POPULATION ANALYSIS * + ******************************** + +------------------------------------------ +MULLIKEN ATOMIC CHARGES AND SPIN DENSITIES +------------------------------------------ + 0 O : 0.090171 0.556372 + 1 H : -0.089900 0.283263 + 2 H : -0.000270 0.160365 +Sum of atomic charges : -0.0000000 +Sum of atomic spin densities: 1.0000000 + +--------------------------------------------------- +MULLIKEN REDUCED ORBITAL CHARGES AND SPIN DENSITIES +--------------------------------------------------- +CHARGE + 0 O s : 3.816120 s : 3.816120 + pz : 1.235098 p : 4.096974 + px : 1.464103 + py : 1.397772 + dz2 : -0.000028 d : -0.003264 + dxz : 0.000769 + dyz : 0.000974 + dx2y2 : -0.005788 + dxy : 0.000809 + 1 H s : 1.007921 s : 1.007921 + pz : 0.004373 p : 0.081979 + px : 0.062416 + py : 0.015190 + 2 H s : 0.910841 s : 0.910841 + pz : 0.008624 p : 0.089429 + px : 0.020364 + py : 0.060442 + +SPIN + 0 O s : 0.021482 s : 0.021482 + pz : 0.493539 p : 0.533209 + px : 0.028589 + py : 0.011081 + dz2 : 0.000775 d : 0.001680 + dxz : 0.000307 + dyz : 0.000389 + dx2y2 : 0.000007 + dxy : 0.000202 + 1 H s : 0.263948 s : 0.263948 + pz : 0.001747 p : 0.019315 + px : 0.016729 + py : 0.000839 + 2 H s : 0.146842 s : 0.146842 + pz : 0.003446 p : 0.013523 + px : 0.000771 + py : 0.009305 + + + ******************************* + * LOEWDIN POPULATION ANALYSIS * + ******************************* + +----------------------------------------- +LOEWDIN ATOMIC CHARGES AND SPIN DENSITIES +----------------------------------------- + 0 O : 0.531663 0.555703 + 1 H : -0.237121 0.240707 + 2 H : -0.294542 0.203590 + +-------------------------------------------------- +LOEWDIN REDUCED ORBITAL CHARGES AND SPIN DENSITIES +-------------------------------------------------- +CHARGE + 0 O s : 3.386126 s : 3.386126 + pz : 1.112919 p : 4.028514 + px : 1.463047 + py : 1.452548 + dz2 : 0.012085 d : 0.053697 + dxz : 0.000191 + dyz : 0.000223 + dx2y2 : 0.038771 + dxy : 0.002427 + 1 H s : 0.834378 s : 0.834378 + pz : 0.056426 p : 0.402743 + px : 0.268458 + py : 0.077858 + 2 H s : 0.832426 s : 0.832426 + pz : 0.080078 p : 0.462115 + px : 0.112273 + py : 0.269764 + +SPIN + 0 O s : 0.068875 s : 0.068875 + pz : 0.444717 p : 0.484493 + px : 0.031399 + py : 0.008377 + dz2 : 0.001627 d : 0.002335 + dxz : 0.000076 + dyz : 0.000089 + dx2y2 : 0.000334 + dxy : 0.000209 + 1 H s : 0.178536 s : 0.178536 + pz : 0.022548 p : 0.062172 + px : 0.038334 + py : 0.001290 + 2 H s : 0.150021 s : 0.150021 + pz : 0.031999 p : 0.053569 + px : 0.001809 + py : 0.019761 + + + ***************************** + * MAYER POPULATION ANALYSIS * + ***************************** + + NA - Mulliken gross atomic population + ZA - Total nuclear charge + QA - Mulliken gross atomic charge + VA - Mayer's total valence + BVA - Mayer's bonded valence + FA - Mayer's free valence + + ATOM NA ZA QA VA BVA FA + 0 O 7.9098 8.0000 0.0902 2.8172 1.7525 1.0647 + 1 H 1.0899 1.0000 -0.0899 1.4692 0.9493 0.5199 + 2 H 1.0003 1.0000 -0.0003 1.3321 1.0858 0.2463 + + Mayer bond orders larger than 0.100000 +B( 0-O , 1-H ) : 0.8080 B( 0-O , 2-H ) : 0.9445 B( 1-H , 2-H ) : 0.1413 + + +------------------ +MOLECULAR ORBITALS +------------------ + 0 1 2 3 4 5 + -20.76767 -1.24687 -1.00704 -0.88153 -0.45811 -0.02500 + 2.00000 2.00000 1.99773 1.97544 1.24984 0.75552 + -------- -------- -------- -------- -------- -------- + 0O 1s 1.001476 0.002486 -0.003422 0.000610 0.000000 -0.015716 + 0O 2s 0.002347 0.469679 0.134104 0.083843 -0.000000 -0.164207 + 0O 3s -0.007256 0.491440 -0.037711 -0.002428 -0.000000 -0.301007 + 0O 4s -0.004277 0.061427 0.023946 0.019586 -0.000000 0.071343 + 0O 1pz -0.000000 0.000000 -0.000000 -0.000000 0.673118 0.000000 + 0O 1px 0.000853 -0.191663 0.083462 0.531975 0.000000 -0.178482 + 0O 1py 0.002006 -0.203584 0.523568 -0.101388 0.000000 -0.095783 + 0O 2pz -0.000000 0.000000 -0.000000 -0.000000 0.445358 0.000000 + 0O 2px -0.001077 -0.137704 0.058373 0.233636 0.000000 -0.138939 + 0O 2py -0.000589 -0.150481 0.194554 -0.019869 0.000000 -0.059042 + 0O 3pz -0.000000 0.000000 -0.000000 -0.000000 0.037388 0.000000 + 0O 3px -0.000421 -0.006067 0.013863 0.029836 0.000000 0.059691 + 0O 3py -0.000468 -0.005762 0.028997 0.001040 0.000000 0.099329 + 0O 1dz2 -0.000375 -0.000118 -0.012250 -0.006769 0.000000 -0.000146 + 0O 1dxz -0.000000 0.000000 -0.000000 0.000000 0.009467 -0.000000 + 0O 1dyz -0.000000 0.000000 -0.000000 -0.000000 0.011357 -0.000000 + 0O 1dx2y2 -0.000170 0.000121 -0.019580 0.021325 -0.000000 0.001385 + 0O 1dxy -0.000003 -0.006877 0.007585 0.004746 0.000000 -0.005669 + 0O 2dz2 0.000222 0.011914 0.014088 0.006270 0.000000 -0.014641 + 0O 2dxz -0.000000 0.000000 -0.000000 0.000000 0.015082 -0.000000 + 0O 2dyz -0.000000 0.000000 -0.000000 -0.000000 0.015068 0.000000 + 0O 2dx2y2 -0.000003 0.002309 0.025379 -0.021198 -0.000000 -0.000617 + 0O 2dxy 0.000146 -0.008636 0.009199 0.009708 0.000000 -0.008192 + 1H 1s 0.000378 0.037363 0.018570 0.415405 0.000000 0.118666 + 1H 2s 0.002893 -0.046830 -0.028894 0.016743 -0.000000 0.263573 + 1H 3s 0.000218 -0.003273 0.008794 0.000562 -0.000000 0.412425 + 1H 1pz -0.000000 0.000000 -0.000000 -0.000000 0.017853 0.000000 + 1H 1px 0.000253 -0.018492 -0.008284 -0.061083 -0.000000 0.031259 + 1H 1py 0.000003 -0.002824 0.019890 0.010292 0.000000 -0.004712 + 1H 2pz 0.000000 -0.000000 0.000000 0.000000 -0.004706 0.000000 + 1H 2px -0.001354 0.011130 0.012251 0.016226 0.000000 0.094877 + 1H 2py 0.000075 -0.000470 0.002128 0.002531 -0.000000 0.014619 + 2H 1s 0.000714 0.039982 0.457504 -0.089774 0.000000 0.043817 + 2H 2s 0.003967 -0.043694 -0.001831 -0.024375 0.000000 0.106950 + 2H 3s 0.000354 -0.003801 0.004391 0.005026 -0.000000 0.268125 + 2H 1pz -0.000000 0.000000 -0.000000 -0.000000 0.023954 0.000000 + 2H 1px -0.000022 -0.005115 0.009370 0.022335 0.000000 -0.006215 + 2H 1py 0.000567 -0.019486 -0.068046 0.006228 -0.000000 0.027766 + 2H 2pz 0.000000 -0.000000 0.000000 0.000000 -0.005016 0.000000 + 2H 2px 0.000042 0.001091 0.002836 0.002075 -0.000000 0.009723 + 2H 2py -0.001641 0.009738 0.011473 0.003060 -0.000000 0.074705 + 6 7 8 9 10 11 + 0.63014 0.06025 0.13214 0.15446 0.17734 0.21231 + 0.02147 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0O 1s -0.061419 0.003803 0.023833 -0.000000 0.022590 0.007236 + 0O 2s -0.205373 0.026511 0.047293 -0.000000 0.149424 0.030468 + 0O 3s -0.095897 0.048066 -0.352766 0.000000 0.003607 -0.031709 + 0O 4s -0.110781 -0.040791 -3.903691 0.000000 -2.867447 -1.393614 + 0O 1pz 0.000000 -0.000000 0.000000 0.159707 -0.000000 -0.000000 + 0O 1px -0.747485 0.023922 0.040184 -0.000000 -0.058697 0.017796 + 0O 1py 0.290478 0.035023 0.145658 -0.000000 0.037192 -0.032493 + 0O 2pz -0.000000 -0.000000 0.000000 0.217412 -0.000000 -0.000000 + 0O 2px 0.005705 -0.050661 -0.037204 0.000000 -0.122391 -0.277844 + 0O 2py 0.044388 0.078596 -0.007722 -0.000000 -0.182633 0.160530 + 0O 3pz -0.000000 0.000000 -0.000000 -1.392356 0.000000 0.000000 + 0O 3px -0.021760 -0.519594 -1.043167 0.000000 0.862996 -2.232138 + 0O 3py -0.033579 0.455241 -1.440017 0.000000 -0.119346 2.047369 + 0O 1dz2 -0.003907 0.000646 -0.006194 0.000000 0.007985 -0.001369 + 0O 1dxz 0.000000 -0.000000 0.000000 0.009895 -0.000000 -0.000000 + 0O 1dyz 0.000000 -0.000000 0.000000 0.011575 -0.000000 0.000000 + 0O 1dx2y2 -0.019465 -0.004376 0.003697 -0.000000 0.002259 0.017131 + 0O 1dxy -0.001021 0.002044 0.006196 -0.000000 -0.007184 -0.003907 + 0O 2dz2 -0.001887 0.010311 0.046369 -0.000000 0.002271 0.011249 + 0O 2dxz 0.000000 0.000000 -0.000000 -0.033902 0.000000 0.000000 + 0O 2dyz 0.000000 0.000000 -0.000000 -0.039012 0.000000 0.000000 + 0O 2dx2y2 0.006709 -0.022877 0.015253 -0.000000 0.022948 -0.081051 + 0O 2dxy 0.002343 0.001419 -0.015300 0.000000 0.046621 0.017751 + 1H 1s 0.882605 -0.066553 0.048947 -0.000000 -0.026918 0.155573 + 1H 2s 0.205739 0.336624 1.339027 -0.000000 -0.125608 3.060692 + 1H 3s -0.175616 3.040324 0.159532 0.000000 -0.046473 2.606017 + 1H 1pz 0.000000 -0.000000 -0.000000 -0.011005 0.000000 0.000000 + 1H 1px -0.079237 -0.004414 -0.023263 0.000000 -0.000162 -0.045058 + 1H 1py 0.023390 0.001919 0.003293 -0.000000 0.001708 0.018195 + 1H 2pz 0.000000 -0.000000 0.000000 0.216949 -0.000000 -0.000000 + 1H 2px -0.089597 -0.204223 -0.167641 0.000000 -0.256711 -0.608426 + 1H 2py 0.003572 -0.003736 0.090547 -0.000000 -0.063849 0.012496 + 2H 1s -0.138346 0.008284 -0.001696 -0.000000 -0.025343 -0.122767 + 2H 2s -0.167361 -0.454258 1.823104 -0.000000 1.150199 -2.014813 + 2H 3s -0.103786 -2.915298 1.506577 -0.000000 1.612616 -2.115897 + 2H 1pz 0.000000 -0.000000 -0.000000 -0.007809 0.000000 -0.000000 + 2H 1px 0.007548 0.001218 0.003382 -0.000000 0.003216 -0.008889 + 2H 1py -0.009855 -0.005532 -0.045388 0.000000 -0.030303 0.023204 + 2H 2pz -0.000000 -0.000000 0.000000 0.260037 -0.000000 -0.000000 + 2H 2px 0.015125 0.039619 0.081750 -0.000000 -0.082866 0.013427 + 2H 2py -0.018593 0.149621 -0.431715 0.000000 -0.752610 0.232119 + 12 13 14 15 16 17 + 0.29981 0.34757 0.35469 0.39077 0.44264 0.52509 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0O 1s -0.011128 -0.003000 0.000000 0.000000 -0.006542 -0.010189 + 0O 2s 0.001951 0.001129 -0.000000 -0.000000 0.054890 0.021238 + 0O 3s 0.270426 -0.010997 -0.000000 -0.000000 0.604792 0.430749 + 0O 4s 4.794742 -3.215630 0.000000 0.000000 -0.787845 0.867332 + 0O 1pz -0.000000 -0.000000 -0.001817 0.135542 0.000000 0.000000 + 0O 1px 0.023204 -0.084353 0.000000 -0.000000 0.090130 -0.003769 + 0O 1py 0.125709 -0.143654 0.000000 -0.000000 -0.054173 0.050503 + 0O 2pz -0.000000 -0.000000 0.028828 0.601071 0.000000 0.000000 + 0O 2px 0.153097 -0.421668 0.000000 -0.000000 0.165868 -0.056193 + 0O 2py 0.270350 -0.416388 0.000000 0.000000 -0.396928 0.072631 + 0O 3pz -0.000000 0.000000 -0.040041 1.180757 0.000000 0.000000 + 0O 3px 0.579563 -1.201941 0.000000 -0.000000 0.353113 -1.232883 + 0O 3py 0.779918 -1.012280 0.000000 0.000000 -1.322717 1.312471 + 0O 1dz2 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-------- -------- -------- + 0O 1s -0.073845 -0.054287 -0.070375 -0.000000 0.015352 -0.000000 + 0O 2s 0.026788 -0.023690 -0.166477 0.000000 -0.012118 -0.000000 + 0O 3s 2.329879 1.148431 0.854498 0.000000 -0.774824 0.000000 + 0O 4s 5.253670 3.241213 4.632407 0.000000 -1.623529 0.000000 + 0O 1pz 0.000000 0.000000 0.000000 -0.218553 -0.000000 0.027341 + 0O 1px -0.009332 -0.004782 0.012117 -0.000000 0.124214 -0.000000 + 0O 1py 0.202894 0.066739 -0.110217 -0.000000 0.122288 0.000000 + 0O 2pz 0.000000 -0.000000 -0.000000 0.011551 0.000000 -0.000377 + 0O 2px -0.345658 1.135962 0.378224 -0.000000 -0.277087 0.000000 + 0O 2py 0.995588 -0.613916 0.026574 0.000000 -0.078241 -0.000000 + 0O 3pz 0.000000 0.000000 0.000000 -0.766715 -0.000000 0.035952 + 0O 3px -0.469279 1.930896 0.970586 -0.000000 0.239981 0.000000 + 0O 3py 1.477241 -1.168892 0.876269 -0.000000 0.250703 -0.000000 + 0O 1dz2 -0.011508 -0.007229 -0.032943 -0.000000 0.026063 -0.000000 + 0O 1dxz 0.000000 0.000000 -0.000000 0.008719 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-0.155956 -0.015163 0.000000 0.546049 0.000000 0.002919 + 0O 3s 1.370888 -0.910219 0.000000 -0.703556 -0.000000 -0.056694 + 0O 4s 2.935206 -2.260572 0.000000 0.826828 0.000000 -0.123040 + 0O 1pz 0.000000 0.000000 0.948489 -0.000000 -0.062869 -0.000000 + 0O 1px -0.394371 -0.054159 0.000000 -0.490349 -0.000000 -0.246322 + 0O 1py -0.211868 0.585869 -0.000000 -0.344352 0.000000 0.194341 + 0O 2pz -0.000000 -0.000000 -1.659398 0.000000 0.112965 0.000000 + 0O 2px 1.421649 0.667912 -0.000000 1.321343 0.000000 0.699055 + 0O 2py 0.135195 -1.944194 0.000000 0.720063 -0.000000 -0.687827 + 0O 3pz -0.000000 -0.000000 -0.147965 0.000000 -0.058007 0.000000 + 0O 3px 0.779715 0.381150 -0.000000 0.235477 0.000000 0.691627 + 0O 3py 0.161537 -1.005155 0.000000 -0.149555 -0.000000 -0.781193 + 0O 1dz2 -0.059270 0.040523 0.000000 0.049309 0.000000 -0.001498 + 0O 1dxz -0.000000 0.000000 -0.005396 0.000000 -0.064092 0.000000 + 0O 1dyz 0.000000 -0.000000 -0.005426 0.000000 0.043993 -0.000000 + 0O 1dx2y2 0.005858 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-0.425526 -0.080890 0.000000 -0.275689 0.000000 0.673302 + 2H 1s 0.288634 -0.229504 -0.000000 -0.987711 0.000000 0.554155 + 2H 2s -0.388483 6.134604 -0.000000 1.383229 0.000000 1.114496 + 2H 3s -0.013823 0.433363 -0.000000 -0.003904 0.000000 0.520815 + 2H 1pz -0.000000 -0.000000 0.064801 -0.000000 0.745606 -0.000000 + 2H 1px -0.088550 0.010934 0.000000 0.107543 0.000000 0.745927 + 2H 1py 0.206687 -0.528852 0.000000 -0.201254 -0.000000 0.103002 + 2H 2pz 0.000000 0.000000 0.680122 -0.000000 -0.056621 -0.000000 + 2H 2px -0.502059 0.249487 -0.000000 -0.077606 -0.000000 -0.726167 + 2H 2py -0.217730 -1.902454 0.000000 -0.802024 -0.000000 -0.251575 + 30 31 32 33 34 35 + 2.03629 2.23959 2.28480 2.53227 2.64934 2.87153 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0O 1s 0.000000 -0.424308 0.061796 0.504678 0.552338 0.653835 + 0O 2s 0.000000 -0.928883 0.188157 1.092912 1.182325 1.203924 + 0O 3s -0.000000 2.028403 0.324302 -1.824335 -1.604279 -5.390992 + 0O 4s -0.000000 1.493322 0.439870 -1.332779 -1.076927 -4.143430 + 0O 1pz -0.046307 -0.000000 0.000000 0.000000 -0.000000 -0.000000 + 0O 1px 0.000000 -0.249500 0.468774 -0.074396 0.060189 -0.083230 + 0O 1py -0.000000 0.190798 -0.269297 0.516286 0.465908 -0.328224 + 0O 2pz -0.785163 0.000000 -0.000000 -0.000000 0.000000 0.000000 + 0O 2px -0.000000 -0.015741 -0.852666 1.948667 -1.964406 -1.917619 + 0O 2py 0.000000 -0.632274 0.399901 -2.672223 1.241196 -1.449837 + 0O 3pz 0.140644 -0.000000 0.000000 0.000000 0.000000 -0.000000 + 0O 3px -0.000000 0.131286 0.010665 0.585092 -0.561400 -0.623711 + 0O 3py 0.000000 0.101871 0.153526 -0.777268 0.447190 -0.541186 + 0O 1dz2 0.000000 -0.001782 0.026357 -0.015800 0.021128 -0.426991 + 0O 1dxz 0.040260 0.000000 0.000000 -0.000000 0.000000 0.000000 + 0O 1dyz 0.052318 0.000000 -0.000000 0.000000 -0.000000 0.000000 + 0O 1dx2y2 -0.000000 -0.008715 -0.000667 -0.230398 0.312091 -0.050468 + 0O 1dxy -0.000000 0.068987 0.076365 0.041448 0.034745 -0.056012 + 0O 2dz2 0.000000 0.074019 -0.036772 0.010972 0.097549 1.021437 + 0O 2dxz -0.379094 0.000000 -0.000000 0.000000 -0.000000 -0.000000 + 0O 2dyz -0.666477 -0.000000 0.000000 -0.000000 0.000000 -0.000000 + 0O 2dx2y2 -0.000000 0.110786 -0.260754 1.535604 -1.301547 -0.062223 + 0O 2dxy 0.000000 -1.225041 -0.799721 -0.262009 -0.104455 -0.090332 + 1H 1s -0.000000 -0.226677 0.256638 -1.565065 1.519342 1.635035 + 1H 2s 0.000000 -1.737273 0.847731 -3.376594 3.230200 3.092914 + 1H 3s 0.000000 -0.192139 0.194444 -0.309025 0.292502 0.229294 + 1H 1pz 0.771447 -0.000000 0.000000 0.000000 -0.000000 -0.000000 + 1H 1px -0.000000 -0.280756 1.027740 0.645074 -0.405341 -0.824949 + 1H 1py 0.000000 1.063162 0.222238 0.359193 0.091925 0.437683 + 1H 2pz -0.085629 0.000000 0.000000 -0.000000 0.000000 0.000000 + 1H 2px -0.000000 1.004486 -0.771289 1.022211 -1.144381 -0.826676 + 1H 2py -0.000000 -0.157029 0.384018 -0.549388 0.339219 0.153230 + 2H 1s -0.000000 0.220882 -0.283167 1.715457 -1.380002 1.784611 + 2H 2s -0.000000 -0.621401 -1.675037 5.297073 -1.692829 2.880267 + 2H 3s -0.000000 -0.014648 -0.211719 0.543591 -0.082985 0.235856 + 2H 1pz 1.215736 0.000000 0.000000 0.000000 0.000000 -0.000000 + 2H 1px -0.000000 0.858441 0.906984 -0.236123 0.328475 0.457789 + 2H 1py 0.000000 0.297833 -0.206997 0.389241 1.011189 -0.877221 + 2H 2pz -0.030295 -0.000000 -0.000000 0.000000 -0.000000 0.000000 + 2H 2px 0.000000 0.319485 -0.166562 0.474720 -0.169236 0.037455 + 2H 2py 0.000000 0.272372 0.687195 -2.013661 0.117101 -0.565526 + 36 37 38 39 40 + 3.50409 3.54044 3.54512 3.83374 4.20437 + 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- + 0O 1s 0.000000 0.000000 -0.115019 0.320662 0.050704 + 0O 2s 0.000000 0.000000 -0.219276 0.538245 0.054835 + 0O 3s -0.000000 -0.000000 0.810279 -3.387729 -1.690455 + 0O 4s 0.000000 -0.000000 0.444470 -1.531236 -0.914928 + 0O 1pz 0.045508 -0.027514 -0.000000 -0.000000 0.000000 + 0O 1px 0.000000 -0.000000 0.024606 -0.183483 0.047763 + 0O 1py -0.000000 -0.000000 0.035671 -0.216858 -0.395335 + 0O 2pz -0.152962 0.041550 0.000000 0.000000 -0.000000 + 0O 2px -0.000000 -0.000000 0.262447 -1.318668 1.171504 + 0O 2py -0.000000 -0.000000 0.046550 -0.668777 -2.181855 + 0O 3pz -0.293889 0.118951 0.000000 0.000000 -0.000000 + 0O 3px 0.000000 0.000000 -0.145440 -0.205842 0.280636 + 0O 3py 0.000000 0.000000 -0.125885 -0.116909 -0.472941 + 0O 1dz2 0.000000 0.000000 -0.430464 1.054122 0.320325 + 0O 1dxz 1.088517 0.496250 0.000000 -0.000000 -0.000000 + 0O 1dyz 0.490132 -1.101911 -0.000000 -0.000000 0.000000 + 0O 1dx2y2 -0.000000 -0.000000 0.101785 -0.321315 1.291000 + 0O 1dxy -0.000000 -0.000000 1.116139 0.490779 0.012753 + 0O 2dz2 -0.000000 -0.000000 0.145871 -0.072675 0.021787 + 0O 2dxz -0.631617 -0.302521 -0.000000 0.000000 0.000000 + 0O 2dyz -0.262753 0.608815 0.000000 0.000000 -0.000000 + 0O 2dx2y2 0.000000 0.000000 -0.001473 -0.020692 0.315046 + 0O 2dxy 0.000000 0.000000 -0.576619 -0.211118 -0.086848 + 1H 1s -0.000000 0.000000 -0.255972 1.344599 -0.869973 + 1H 2s 0.000000 0.000000 -0.536654 1.389653 -1.914616 + 1H 3s 0.000000 0.000000 -0.016316 0.068255 -0.099776 + 1H 1pz -0.121024 -0.067341 -0.000000 -0.000000 0.000000 + 1H 1px -0.000000 -0.000000 0.070872 -0.976035 0.552440 + 1H 1py -0.000000 0.000000 -0.166678 0.212984 -0.001630 + 1H 2pz 0.373914 0.213273 0.000000 -0.000000 -0.000000 + 1H 2px -0.000000 -0.000000 0.299388 -0.481235 0.745159 + 1H 2py -0.000000 -0.000000 0.160512 0.099240 -0.093535 + 2H 1s 0.000000 0.000000 -0.151633 1.067807 2.280520 + 2H 2s -0.000000 0.000000 -0.139694 1.106483 3.275657 + 2H 3s -0.000000 0.000000 -0.045200 0.107074 0.202560 + 2H 1pz -0.084687 0.219905 0.000000 0.000000 -0.000000 + 2H 1px -0.000000 0.000000 -0.264527 0.083938 0.042892 + 2H 1py -0.000000 -0.000000 0.045549 -0.591423 -1.179395 + 2H 2pz 0.197014 -0.435166 -0.000000 -0.000000 0.000000 + 2H 2px -0.000000 -0.000000 0.332815 0.191701 0.097908 + 2H 2py -0.000000 -0.000000 0.118581 -0.366244 -1.116285 + + + +------------------------------------------------------------- + Forming the transition density ... done in 0.0 sec +------------------------------------------------------------- +Memory for address arrays ... done +Make address arrays ... done +Memory for buffers ... done +Setting up spin-function prototypes ... (MAXOPEN=4) 2 4 6 done +Trivial cases - DOMO's ... done ( 0.0 MB) +Number of open shells ... 2 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Number of open shells ... 4 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Coupling container construction done +Memory for address arrays ... done +Make address arrays ... done +Memory for buffers ... done +Setting up spin-function prototypes ... (MAXOPEN=4) 0 2 4 6 done +Trivial cases - DOMO's ... done ( 0.0 MB) +Number of open shells ... 0 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Number of open shells ... 2 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Number of open shells ... 4 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Coupling container construction done + +-------------- +CASSCF TIMINGS +-------------- + +Total time ... 9.0 sec +Sum of individual times ... 8.2 sec ( 92.0%) + +Calculation of AO operators + F(Core) operator ... 0.1 sec ( 0.8%) + G(Act) operator ... 0.2 sec ( 2.1%) +Calculation of MO transformed quantities + J(MO) operators ... 3.7 sec ( 41.1%) + AO->MO one electron integrals ... 0.0 sec ( 0.0%) +Configuration interaction steps + CI-setup phase ... 0.2 sec ( 2.2%) + CI-solution phase ... 4.0 sec ( 44.2%) + Generation of densities ... 0.0 sec ( 0.2%) +Orbital improvement steps + Orbital gradient ... 0.0 sec ( 0.1%) + O(1) converger ... 0.1 sec ( 1.0%) +CPCM steps + Total CPCM time ... 0.0 sec ( 0.2%) +Properties ... 0.0 sec ( 0.1%) + SOC integral calculation ... 0.0 sec ( 0.0%) + SSC RMEs (incl. integrals) ... 0.0 sec ( 0.0%) + SOC RMEs ... 0.0 sec ( 0.0%) + +Maximum memory used throughout the entire CASSCF-calculation: 38.9 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +------------------------------------------------------------------------------ + ORCA PROPERTY INTEGRAL CALCULATIONS +------------------------------------------------------------------------------ + +GBWName ... ho-h_cas_aDZ_scanSA.gbw +Number of atoms ... 3 +Number of basis functions ... 47 +Max core memory ... 2000 MB + +Dipole integrals ... YES +Quadrupole integrals ... NO +Linear momentum integrals ... NO +Angular momentum integrals ... YES +Higher moments length integrals ... NO +Higher moments velocity integrals ... NO +Kinetic energy integrals ... NO +GIAO right hand sides ... NO +GIAO dipole derivative integrals ... NO +SOC integrals ... NO +EPR diamagnetic integrals (GIAO) ... NO +EPR gauge integrals ... NO +Field gradient integrals ... NO ( 0 nuclei) +Spin-dipole/Fermi contact integrals ... NO ( 0 nuclei) +Contact density integrals ... NO ( 0 nuclei) +Nucleus-orbit integrals ... NO ( 0 nuclei) +Geometric perturbations ... NO ( 3 nuclei) + +Choice of electric origin ... Center of mass +Position of electric origin ... ( -0.3623, -1.3396, -0.0080) +Choice of magnetic origin ... GIAO +Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) + +Calculating integrals ... Electric Dipole (Length) done ( 0.0 sec) +Calculating integrals ... Angular Momentum (ElOri) done ( 0.0 sec) + +Property integrals calculated in 0.0 sec + +Maximum memory used throughout the entire PROPINT-calculation: 3.7 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + ORCA-CASSCF +------------------------------------------------------------------------------- + +Setting up the integral package ... done + + +========================================== +CASSCF UV, CD spectra and dipole moments +========================================== + +---------------------------------------------------------------------------------------------------- + ABSORPTION SPECTRUM VIA TRANSITION ELECTRIC DIPOLE MOMENTS +---------------------------------------------------------------------------------------------------- + Transition Energy Energy Wavelength fosc(D2) D2 DX DY DZ + (eV) (cm-1) (nm) (au**2) (au) (au) (au) +---------------------------------------------------------------------------------------------------- + 0-1A -> 1-1A 6.152407 49622.5 201.5 0.013094265 0.08687 -0.00000 -0.00000 -0.29474 + +------------------------------------------------------------------------------------------ + CD SPECTRUM VIA TRANSITION ELECTRIC DIPOLE MOMENTS +------------------------------------------------------------------------------------------ + Transition Energy Energy Wavelength R MX MY MZ + (eV) (cm-1) (nm) (1e40*cgs) (au) (au) (au) +------------------------------------------------------------------------------------------ + 0-1A -> 1-1A 6.152407 49622.5 201.5 -0.00000 0.03681 -0.09206 -0.00000 +Calculating Transition_Moments ... + +-------------- +CASSCF TIMINGS +-------------- + +Total time ... 0.4 sec +Sum of individual times ... 0.2 sec ( 42.4%) + +Calculation of AO operators +Calculation of MO transformed quantities +Configuration interaction steps + CI-setup phase ... 0.2 sec ( 42.4%) +Orbital improvement steps +Properties ... 0.0 sec ( 0.0%) + SOC integral calculation ... 0.0 sec ( 0.0%) + SSC RMEs (incl. integrals) ... 0.0 sec ( 0.0%) + SOC RMEs ... 0.0 sec ( 0.0%) + +Maximum memory used throughout the entire CASSCF-calculation: 38.9 MB + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -75.873826625826 +------------------------- -------------------- + + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) +Two-electron gradient (SHARK) ... done ( 0.0 sec) + +WARNING: THERE ARE 3 CONSTRAINED CARTESIAN COORDINATES + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 O : 0.018962408 0.098465127 0.000000000 + 2 H : -0.029105937 0.008343754 0.000000000 + 3 H : 0.010143529 -0.106808881 0.000000000 + +Difference to translation invariance: + : 0.0000000000 0.0000000000 0.0000000000 + +Difference to rotation invariance: + : -0.0000000000 0.0000000000 0.0000164072 + +Norm of the Cartesian gradient ... 0.1499425095 +RMS gradient ... 0.0499808365 +MAX gradient ... 0.1068088807 + +------- +TIMINGS +------- + +Total SCF gradient time .... 0.027 sec + +Densities .... 0.002 sec ( 7.2%) +One electron gradient .... 0.004 sec ( 15.4%) +Two electron gradient .... 0.020 sec ( 73.7%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 15.7 MB +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (2022 redundants) done +Validating the new internal coordinates .... (2022 redundants) done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 3 +Number of internal coordinates .... 3 +Current Energy .... -75.873826626 Eh +Current gradient norm .... 0.149942509 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.300 +Evaluating the initial hessian .... (Almloef) done +Projecting the Hessian .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.997493985 +Lowest eigenvalues of augmented Hessian: + -0.002186322 0.325391844 0.446644387 +Length of the computed step .... 0.070929075 +The final length of the internal step .... 0.070929075 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0409509207 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0214546455 RMS(Int)= 0.0410017281 +Imposing constraints: + Iter 0: RMS(Cart)= 0.0000000011 RMS(Int)= 0.0000000000 +CONVERGED +done +Storing new coordinates .... done + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + RMS gradient 0.0178579483 0.0001000000 NO + MAX gradient 0.0300242721 0.0003000000 NO + RMS step 0.0409509207 0.0020000000 NO + MAX step 0.0671969020 0.0040000000 NO + ........................................................ + Max(Bonds) 0.0356 Max(Angles) 1.30 + Max(Dihed) 0.00 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(H 1,O 0) 1.0026 -0.030024 0.0356 1.0382 + 2. B(H 2,O 0) 0.9000 -0.107198 0.0000 0.9000 C + 3. A(H 1,O 0,H 2) 101.63 -0.007434 1.30 102.93 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 8.420 %) +Internal coordinates : 0.000 s ( 0.447 %) +B/P matrices and projection : 0.000 s ( 3.130 %) +Hessian update/contruction : 0.001 s (47.019 %) +Making the step : 0.000 s ( 1.006 %) +Converting the step to Cartesian: 0.000 s ( 0.969 %) +Storing new data : 0.000 s (17.213 %) +Checking convergence : 0.000 s ( 0.037 %) +Final printing : 0.001 s (21.684 %) +Total time : 0.003 s + +Time for energy+gradient : 17.899 s +Time for complete geometry iter : 19.229 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 2 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + O -0.253762 -0.742961 -0.004254 + H 0.769996 -0.915310 -0.004254 + H -0.306802 0.155475 -0.004254 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 O 8.0000 0 15.999 -0.479541 -1.403992 -0.008039 + 1 H 1.0000 0 1.008 1.455081 -1.729686 -0.008039 + 2 H 1.0000 0 1.008 -0.579771 0.293805 -0.008039 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + H 1 0 0 1.038164220203 0.00000000 0.00000000 + H 1 2 0 0.899999999718 102.93468945 0.00000000 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + H 1 0 0 1.961846058219 0.00000000 0.00000000 + H 1 2 0 1.700753519995 102.93468945 0.00000000 + + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021, v3 2022-2024 +------------------------------------------------------------------------------ + + +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 3 +Number of basis functions ... 47 +Number of shells ... 25 +Maximum angular momentum ... 2 +Integral batch strategy ... SHARK/LIBINT Hybrid +RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) +Printlevel ... 1 +Contraction scheme used ... PARTIAL GENERAL contraction +Prescreening option ... SCHWARTZ + Thresh ... 2.500e-11 + Tcut ... 2.500e-12 + Tpresel ... 2.500e-12 +Coulomb Range Separation ... NOT USED +Exchange Range Separation ... NOT USED +Multipole approximations ... NOT USED +Finite Nucleus Model ... NOT USED +CABS basis ... NOT available +Auxiliary Coulomb fitting basis ... NOT available +Auxiliary J/K fitting basis ... NOT available +Auxiliary Correlation fitting basis ... NOT available +Auxiliary 'external' fitting basis ... NOT available + +Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 25 +Save PGC pre-screening integrals ... done ( 0.0 sec) Dimension = 25 +Calculate PGC overlap integrals ... done ( 0.0 sec) Dimension = 19 +Calculating pre-screening integrals (ORCA) ... done ( 0.1 sec) Dimension = 19 +Check shell pair data ... done ( 0.0 sec) +Shell pair information +Shell pair cut-off parameter TPreSel ... 2.5e-12 +Total number of shell pairs ... 325 +Shell pairs after pre-screening ... 325 +Total number of primitive shell pairs ... 505 +Primitive shell pairs kept ... 494 + la=0 lb=0: 136 shell pairs + la=1 lb=0: 112 shell pairs + la=1 lb=1: 28 shell pairs + la=2 lb=0: 32 shell pairs + la=2 lb=1: 14 shell pairs + la=2 lb=2: 3 shell pairs + +Calculating one electron integrals ... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 9.130058600411 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 2.503e-03 +Time for diagonalization ... 0.001 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.001 sec +Total time needed ... 0.005 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit +Diffuse basis detected: some atoms will have their outermost + angular grid increased by 1. + +Total number of grid points ... 13552 +Total number of batches ... 213 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4517 + +--------------------- +SHARK GRID GENERATION +--------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit +Diffuse basis detected: some atoms will have their outermost + angular grid increased by 1. +Steep s-basis detected: some atoms will have their radial + grid points doubled. + +Total number of grid points ... 20099 +Total number of batches ... 316 +Average number of points per batch ... 63 +Average number of grid points per atom ... 6700 +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 0.3 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 11.4 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +Occupation numbers will be reassigned to an Aufbau configuration + **** ENERGY FILE WAS UPDATED (ho-h_cas_aDZ_scanSA.en.tmp) **** +Finished Guess after 0.3 sec +Maximum memory used throughout the entire GUESS-calculation: 3.6 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + ORCA-CASSCF +------------------------------------------------------------------------------- + +Setting up the integral package ... Building the CAS space ... done (35 configurations for Mult=3) +Building the CAS space ... done (45 configurations for Mult=1) + +SYSTEM-SPECIFIC SETTINGS: +Number of active electrons ... 6 +Number of active orbitals ... 5 +Total number of electrons ... 10 +Total number of orbitals ... 41 + +Determined orbital ranges: + Internal 0 - 1 ( 2 orbitals) + Active 2 - 6 ( 5 orbitals) + External 7 - 40 ( 34 orbitals) +Number of rotation parameters ... 248 + +CI-STEP: +CI strategy ... General CI +Number of multiplicity blocks ... 2 +BLOCK 0 WEIGHT= 0.5000 + Multiplicity ... 3 + #(Configurations) ... 35 + #(CSFs) ... 45 + #(Roots) ... 1 + ROOT=0 WEIGHT= 0.500000 + +BLOCK 1 WEIGHT= 0.5000 + Multiplicity ... 1 + #(Configurations) ... 45 + #(CSFs) ... 50 + #(Roots) ... 2 + ROOT=0 WEIGHT= 0.250000 + ROOT=1 WEIGHT= 0.250000 + + PrintLevel ... 1 + N(GuessMat) ... 2048 + MaxDim(CI) ... 10 + MaxIter(CI) ... 64 + Energy Tolerance CI ... 2.50e-09 + Residual Tolerance CI ... 2.50e-09 + Shift(CI) ... 1.00e-04 + +INTEGRAL-TRANSFORMATION-STEP: + Algorithm ... EXACT + +ORBITAL-IMPROVEMENT-STEP: + Algorithm ... SuperCI(PT) + Default Parametrization ... CAYLEY + Act-Act rotations ... depends on algorithm used + + Note: SuperCI(PT) will ignore FreezeIE, FreezeAct and FreezeGrad. In general Default settings are encouraged. + In conjunction with ShiftUp, ShiftDn or GradScaling the performance of SuperCI(PT) is less optimal. + + MaxRot ... 2.00e-01 + Max. no of vectors (DIIS) ... 15 + DThresh (cut-off) metric ... 1.00e-06 + Switch step at gradient ... 3.00e-02 + Switch step at iteration ... 50 + Switch step to ... SuperCI(PT) + +SCF-SETTINGS: + Incremental ... on + RIJCOSX approximation ... off + RI-JK approximation ... off + AO integral handling ... DIRECT + Integral Neglect Thresh ... 2.50e-11 + Primitive cutoff TCut ... 2.50e-12 + Energy convergence tolerance ... 2.50e-08 + Orbital gradient convergence ... 2.50e-04 + Max. number of iterations ... 75 + + +FINAL ORBITALS: + Active Orbitals ... natural + Internal Orbitals ... canonical + External Orbitals ... canonical + +------------------ +CAS-SCF ITERATIONS +------------------ + + +MACRO-ITERATION 1: + --- Inactive Energy E0 = -62.55718842 Eh +CI-ITERATION 0: + -75.825345366 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -76.030180901 0.000000000000 ( 0.00) + -75.810458294 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + + <<<<<<<<<<<<<<<<<>>>>>>>>>>>>>>>>> + +BLOCK 0 MULT= 3 NROOTS= 1 +ROOT 0: E= -75.8253453660 Eh + 0.98653 [ 34]: 22110 + 0.00717 [ 22]: 20112 + 0.00316 [ 28]: 21111 + +BLOCK 1 MULT= 1 NROOTS= 2 +ROOT 0: E= -76.0301809008 Eh + 0.96236 [ 44]: 22200 + 0.01466 [ 37]: 21201 + 0.00730 [ 38]: 21210 + 0.00666 [ 29]: 20202 + 0.00296 [ 30]: 20211 +ROOT 1: E= -75.8104582943 Eh 5.979 eV 48223.5 cm**-1 + 0.98331 [ 43]: 22110 + 0.00738 [ 27]: 20112 + 0.00321 [ 35]: 21111 + 0.00280 [ 36]: 21120 + + <<<<<<<<<<<<<<<<<>>>>>>>>>>>>>>>>> + + E(CAS)= -75.872832482 Eh DE= 0.000000e+00 + --- Energy gap subspaces: Ext-Act = -0.538 Act-Int = 0.243 + N(occ)= 1.99761 1.97285 1.24981 0.75623 0.02350 + ||g|| = 4.680799e-01 Max(G)= 4.495496e-01 Rot=6,0 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.029456244 Max(X)(3,1) = 0.017867369 + --- SFit(Active Orbitals) + +MACRO-ITERATION 2: + --- Inactive Energy E0 = -62.56511225 Eh +CI-ITERATION 0: + -75.827034529 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -76.034430012 0.000000000000 ( 0.00) + -75.812219543 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.875179653 Eh DE= -2.347171e-03 + --- Energy gap subspaces: Ext-Act = -0.537 Act-Int = 0.252 + N(occ)= 1.99775 1.97323 1.24982 0.75600 0.02320 + ||g|| = 3.393458e-02 Max(G)= 1.676486e-02 Rot=6,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.013341288 Max(X)(2,1) = 0.005465213 + --- SFit(Active Orbitals) + +MACRO-ITERATION 3: + --- Inactive Energy E0 = -62.56413721 Eh +CI-ITERATION 0: + -75.827173671 0.000000000000 ( 0.01) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -76.034449140 0.000000000000 ( 0.00) + -75.812327324 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.875280951 Eh DE= -1.012983e-04 + --- Energy gap subspaces: Ext-Act = -0.539 Act-Int = 0.249 + N(occ)= 1.99776 1.97324 1.24982 0.75591 0.02328 + ||g|| = 1.776246e-02 Max(G)= 1.071203e-02 Rot=6,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.006913297 Max(X)(16,5) = 0.003401756 + --- SFit(Active Orbitals) + +MACRO-ITERATION 4: + --- Inactive Energy E0 = -62.56891100 Eh +CI-ITERATION 0: + -75.827208002 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -76.034603072 0.000000000000 ( 0.00) + -75.812330629 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.875337426 Eh DE= -5.647488e-05 + --- Energy gap subspaces: Ext-Act = -0.540 Act-Int = 0.251 + N(occ)= 1.99777 1.97323 1.24982 0.75577 0.02340 + ||g|| = 9.084489e-03 Max(G)= 4.894270e-03 Rot=6,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.005740642 Max(X)(16,5) = 0.002624061 + --- SFit(Active Orbitals) + +MACRO-ITERATION 5: + --- Inactive Energy E0 = -62.57607381 Eh +CI-ITERATION 0: + -75.827184959 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -76.034879862 0.000000000000 ( 0.00) + -75.812264146 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.875378482 Eh DE= -4.105524e-05 + --- Energy gap subspaces: Ext-Act = -0.541 Act-Int = 0.254 + N(occ)= 1.99780 1.97318 1.24982 0.75551 0.02369 + ||g|| = 4.675615e-03 Max(G)= 1.912236e-03 Rot=6,0 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.004782129 Max(X)(2,1) = 0.002895786 + --- SFit(Active Orbitals) + +MACRO-ITERATION 6: + --- Inactive Energy E0 = -62.57272310 Eh +CI-ITERATION 0: + -75.827184925 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -76.034921654 0.000000000000 ( 0.00) + -75.812254596 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.875386525 Eh DE= -8.043490e-06 + --- Energy gap subspaces: Ext-Act = -0.541 Act-Int = 0.250 + N(occ)= 1.99781 1.97316 1.24982 0.75540 0.02380 + ||g|| = 3.501004e-03 Max(G)= 1.609211e-03 Rot=6,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.004001474 Max(X)(2,1) = 0.002847563 + --- SFit(Active Orbitals) + +MACRO-ITERATION 7: + --- Inactive Energy E0 = -62.55696262 Eh +CI-ITERATION 0: + -75.827150624 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -76.035094214 0.000000000000 ( 0.00) + -75.812198070 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.875398383 Eh DE= -1.185763e-05 + --- Energy gap subspaces: Ext-Act = -0.541 Act-Int = 0.235 + N(occ)= 1.99786 1.97313 1.24982 0.75502 0.02416 + ||g|| = 1.706679e-03 Max(G)= -7.076783e-04 Rot=6,0 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.001338977 Max(X)(2,1) = 0.001186446 + --- SFit(Active Orbitals) + +MACRO-ITERATION 8: + --- Inactive Energy E0 = -62.55117126 Eh +CI-ITERATION 0: + -75.827154295 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -76.035091825 0.000000000000 ( 0.00) + -75.812195192 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.875398902 Eh DE= -5.189465e-07 + --- Energy gap subspaces: Ext-Act = -0.542 Act-Int = 0.230 + N(occ)= 1.99788 1.97312 1.24982 0.75496 0.02421 + ||g|| = 7.710751e-04 Max(G)= 3.695247e-04 Rot=6,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.000973763 Max(X)(2,1) = 0.000874913 + --- SFit(Active Orbitals) + +MACRO-ITERATION 9: + --- Inactive Energy E0 = -62.54328514 Eh +CI-ITERATION 0: + -75.827156901 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -76.035088783 0.000000000000 ( 0.00) + -75.812193613 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.875399050 Eh DE= -1.478495e-07 + --- Energy gap subspaces: Ext-Act = -0.542 Act-Int = 0.224 + N(occ)= 1.99789 1.97312 1.24982 0.75496 0.02421 + ||g|| = 4.264242e-04 Max(G)= 1.939505e-04 Rot=6,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.000442862 Max(X)(2,1) = 0.000334563 + --- SFit(Active Orbitals) + +MACRO-ITERATION 10: + --- Inactive Energy E0 = -62.53700932 Eh +CI-ITERATION 0: + -75.827158877 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -76.035088375 0.000000000000 ( 0.00) + -75.812190421 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.875399137 Eh DE= -8.777178e-08 + --- Energy gap subspaces: Ext-Act = -0.542 Act-Int = 0.218 + N(occ)= 1.99791 1.97312 1.24982 0.75493 0.02423 + ||g|| = 1.221653e-04 Max(G)= 4.222098e-05 Rot=6,1 + ---- THE CAS-SCF GRADIENT HAS CONVERGED ---- + --- FINALIZING ORBITALS --- + ---- DOING ONE FINAL ITERATION FOR PRINTING ---- + --- Canonicalize Internal Space + --- Canonicalize External Space + +MACRO-ITERATION 11: + --- Inactive Energy E0 = -62.53700932 Eh + --- All densities will be recomputed +CI-ITERATION 0: + -75.827158877 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -76.035088375 0.000000000000 ( 0.00) + -75.812190421 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.875399137 Eh DE= 7.673862e-13 + --- Energy gap subspaces: Ext-Act = -0.540 Act-Int = 0.217 + N(occ)= 1.99792 1.97315 1.24982 0.75703 0.02208 + ||g|| = 1.221653e-04 Max(G)= -4.089127e-05 Rot=6,1 +-------------- +CASSCF RESULTS +-------------- + +Final CASSCF energy : -75.875399137 Eh -2064.6746 eV + + +--------------------------------------------- +CAS-SCF STATES FOR BLOCK 0 MULT= 3 NROOTS= 1 +--------------------------------------------- + +ROOT 0: E= -75.8271588769 Eh + 0.98764 [ 34]: 22110 + 0.00662 [ 22]: 20112 + 0.00255 [ 28]: 21111 + + +--------------------------------------------- +CAS-SCF STATES FOR BLOCK 1 MULT= 1 NROOTS= 2 +--------------------------------------------- + +ROOT 0: E= -76.0350883747 Eh + 0.96161 [ 44]: 22200 + 0.01554 [ 37]: 21201 + 0.00845 [ 38]: 21210 + 0.00575 [ 29]: 20202 + 0.00330 [ 30]: 20211 +ROOT 1: E= -75.8121904207 Eh 6.065 eV 48920.4 cm**-1 + 0.98279 [ 43]: 22110 + 0.00681 [ 27]: 20112 + 0.00369 [ 36]: 21120 + 0.00257 [ 35]: 21111 + + +----------------------------- +SA-CASSCF TRANSITION ENERGIES +------------------------------ + +LOWEST ROOT (ROOT 0 ,MULT 1) = -76.035088375 Eh -2069.020 eV + +STATE ROOT MULT DE/a.u. DE/eV DE/cm**-1 + 1: 0 3 0.207929 5.658 45635.2 + 2: 1 1 0.222898 6.065 48920.4 + + +-------------- +DENSITY MATRIX +-------------- + + 0 1 2 3 4 + 0 1.997922 -0.000000 0.000000 0.000000 -0.000000 + 1 -0.000000 1.973146 0.000000 -0.000000 -0.000000 + 2 0.000000 0.000000 1.249823 0.000000 0.000000 + 3 0.000000 -0.000000 0.000000 0.757032 -0.000000 + 4 -0.000000 -0.000000 0.000000 -0.000000 0.022077 +Trace of the electron density: 6.000000 +Extracting Spin-Density from 2-RDM (MULT=3) ... done +Extracting Spin-Density from 2-RDM (MULT=1) ... done + +------------------- +SPIN-DENSITY MATRIX +------------------- + + 0 1 2 3 4 + 0 0.000381 -0.000324 -0.000000 -0.006446 -0.006660 + 1 -0.000324 0.000145 -0.000000 0.013885 0.010649 + 2 -0.000000 -0.000000 0.499414 -0.000000 0.000000 + 3 -0.006446 0.013885 -0.000000 0.498476 0.001862 + 4 -0.006660 0.010649 0.000000 0.001862 0.001584 +Trace of the spin density: 1.000000 + +----------------- +ENERGY COMPONENTS +----------------- + +One electron energy : -121.215220882 Eh -3298.4338 eV +Two electron energy : 36.209763144 Eh 985.3177 eV +Nuclear repulsion energy : 9.130058600 Eh 248.4415 eV + ---------------- + -75.875399137 + +Kinetic energy : 76.016120819 Eh 2068.5038 eV +Potential energy : -151.891519956 Eh -4133.1784 eV +Virial ratio : -1.998148792 + ---------------- + -75.875399137 + +Core energy : -62.537009317 Eh -1701.7185 eV + + +---------------------------- +LOEWDIN REDUCED ACTIVE MOs +---------------------------- + + 0 1 2 3 4 5 + -20.76014 -1.23035 -1.01319 -0.85038 -0.45014 -0.02387 + 2.00000 2.00000 1.99792 1.97315 1.24982 0.75703 + -------- -------- -------- -------- -------- -------- + 0 O s 98.9 59.5 4.9 1.5 0.0 13.8 + 0 O pz 0.0 0.0 0.0 0.0 89.4 0.0 + 0 O px 0.0 7.8 1.4 62.4 0.0 7.0 + 0 O py 0.0 10.8 58.8 2.5 0.0 1.3 + 1 H s 0.0 3.0 0.6 23.5 0.0 37.6 + 1 H px 0.2 6.7 0.3 2.9 0.0 9.1 + 2 H s 0.1 3.6 26.5 0.6 0.0 26.5 + 2 H pz 0.0 0.0 0.0 0.0 6.5 0.0 + 2 H py 0.7 7.8 3.2 0.4 0.0 3.3 + + 6 7 8 9 10 11 + 0.60026 0.06048 0.13356 0.15647 0.17741 0.21444 + 0.02208 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 O s 1.9 0.2 8.8 0.0 32.7 4.3 + 0 O pz 0.0 0.0 0.0 92.1 0.0 0.0 + 0 O px 36.2 5.7 22.2 0.0 29.5 26.2 + 0 O py 7.4 9.4 32.9 0.0 7.2 37.2 + 0 O dx2y2 6.5 0.1 0.2 0.0 0.0 5.1 + 1 H s 33.3 41.6 7.2 0.0 6.9 9.9 + 2 H s 5.5 39.7 21.4 0.0 17.8 4.0 + 2 H px 1.3 0.0 0.8 0.0 2.2 5.7 + + +------------------------------------------------------------- + Forming the transition density ... done in 0.0 sec +------------------------------------------------------------- +Memory for address arrays ... done +Make address arrays ... done +Memory for buffers ... done +Setting up spin-function prototypes ... (MAXOPEN=4) 2 4 6 done +Trivial cases - DOMO's ... done ( 0.0 MB) +Number of open shells ... 2 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Number of open shells ... 4 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Coupling container construction done +Memory for address arrays ... done +Make address arrays ... done +Memory for buffers ... done +Setting up spin-function prototypes ... (MAXOPEN=4) 0 2 4 6 done +Trivial cases - DOMO's ... done ( 0.0 MB) +Number of open shells ... 0 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Number of open shells ... 2 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Number of open shells ... 4 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Coupling container construction done + +-------------- +CASSCF TIMINGS +-------------- + +Total time ... 6.8 sec +Sum of individual times ... 6.3 sec ( 93.0%) + +Calculation of AO operators + F(Core) operator ... 0.1 sec ( 1.6%) + G(Act) operator ... 0.1 sec ( 1.9%) +Calculation of MO transformed quantities + J(MO) operators ... 2.6 sec ( 38.3%) + AO->MO one electron integrals ... 0.0 sec ( 0.0%) +Configuration interaction steps + CI-setup phase ... 0.2 sec ( 3.6%) + CI-solution phase ... 3.1 sec ( 46.1%) + Generation of densities ... 0.0 sec ( 0.3%) +Orbital improvement steps + Orbital gradient ... 0.0 sec ( 0.1%) + O(1) converger ... 0.1 sec ( 0.9%) +CPCM steps + Total CPCM time ... 0.0 sec ( 0.1%) +Properties ... 0.0 sec ( 0.1%) + SOC integral calculation ... 0.0 sec ( 0.0%) + SSC RMEs (incl. integrals) ... 0.0 sec ( 0.0%) + SOC RMEs ... 0.0 sec ( 0.0%) + +Maximum memory used throughout the entire CASSCF-calculation: 39.1 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +------------------------------------------------------------------------------ + ORCA PROPERTY INTEGRAL CALCULATIONS +------------------------------------------------------------------------------ + +GBWName ... ho-h_cas_aDZ_scanSA.gbw +Number of atoms ... 3 +Number of basis functions ... 47 +Max core memory ... 2000 MB + +Dipole integrals ... YES +Quadrupole integrals ... NO +Linear momentum integrals ... NO +Angular momentum integrals ... YES +Higher moments length integrals ... NO +Higher moments velocity integrals ... NO +Kinetic energy integrals ... NO +GIAO right hand sides ... NO +GIAO dipole derivative integrals ... NO +SOC integrals ... NO +EPR diamagnetic integrals (GIAO) ... NO +EPR gauge integrals ... NO +Field gradient integrals ... NO ( 0 nuclei) +Spin-dipole/Fermi contact integrals ... NO ( 0 nuclei) +Contact density integrals ... NO ( 0 nuclei) +Nucleus-orbit integrals ... NO ( 0 nuclei) +Geometric perturbations ... NO ( 3 nuclei) + +Choice of electric origin ... Center of mass +Position of electric origin ... ( -0.3769, -1.3272, -0.0080) +Choice of magnetic origin ... GIAO +Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) + +Calculating integrals ... Electric Dipole (Length) done ( 0.0 sec) +Calculating integrals ... Angular Momentum (ElOri) done ( 0.0 sec) + +Property integrals calculated in 0.0 sec + +Maximum memory used throughout the entire PROPINT-calculation: 3.7 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + ORCA-CASSCF +------------------------------------------------------------------------------- + +Setting up the integral package ... done + + +========================================== +CASSCF UV, CD spectra and dipole moments +========================================== + +---------------------------------------------------------------------------------------------------- + ABSORPTION SPECTRUM VIA TRANSITION ELECTRIC DIPOLE MOMENTS +---------------------------------------------------------------------------------------------------- + Transition Energy Energy Wavelength fosc(D2) D2 DX DY DZ + (eV) (cm-1) (nm) (au**2) (au) (au) (au) +---------------------------------------------------------------------------------------------------- + 0-1A -> 1-1A 6.065362 48920.4 204.4 0.011643538 0.07836 -0.00000 0.00000 0.27992 + +------------------------------------------------------------------------------------------ + CD SPECTRUM VIA TRANSITION ELECTRIC DIPOLE MOMENTS +------------------------------------------------------------------------------------------ + Transition Energy Energy Wavelength R MX MY MZ + (eV) (cm-1) (nm) (1e40*cgs) (au) (au) (au) +------------------------------------------------------------------------------------------ + 0-1A -> 1-1A 6.065362 48920.4 204.4 -0.00000 -0.02745 0.11311 0.00000 +Calculating Transition_Moments ... + +-------------- +CASSCF TIMINGS +-------------- + +Total time ... 0.4 sec +Sum of individual times ... 0.2 sec ( 45.2%) + +Calculation of AO operators +Calculation of MO transformed quantities +Configuration interaction steps + CI-setup phase ... 0.2 sec ( 45.2%) +Orbital improvement steps + +Maximum memory used throughout the entire CASSCF-calculation: 39.1 MB + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -75.875399137280 +------------------------- -------------------- + + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) +Two-electron gradient (SHARK) ... done ( 0.0 sec) + +WARNING: THERE ARE 3 CONSTRAINED CARTESIAN COORDINATES + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 O : 0.007083743 0.099058728 0.000000000 + 2 H : -0.014497521 0.003637528 0.000000000 + 3 H : 0.007413778 -0.102696256 -0.000000000 + +Difference to translation invariance: + : 0.0000000000 0.0000000000 0.0000000000 + +Difference to rotation invariance: + : -0.0000000000 0.0000000000 0.0000216592 + +Norm of the Cartesian gradient ... 0.1438322141 +RMS gradient ... 0.0479440714 +MAX gradient ... 0.1026962558 + +------- +TIMINGS +------- + +Total SCF gradient time .... 0.044 sec + +Densities .... 0.002 sec ( 3.6%) +One electron gradient .... 0.004 sec ( 9.8%) +Two electron gradient .... 0.037 sec ( 84.3%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 15.8 MB +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (2022 redundants) done +Validating the new internal coordinates .... (2022 redundants) done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 3 +Number of internal coordinates .... 3 +Current Energy .... -75.875399137 Eh +Current gradient norm .... 0.143832214 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.300 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.997818296 +Lowest eigenvalues of augmented Hessian: + -0.000996235 0.226106447 0.334448810 +Length of the computed step .... 0.066164412 +The final length of the internal step .... 0.066164412 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0382000413 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0190668996 RMS(Int)= 0.0382432352 +Imposing constraints: + Iter 0: RMS(Cart)= 0.0000000010 RMS(Int)= 0.0000000000 +CONVERGED +done +Storing new coordinates .... done +The predicted energy change is .... -0.000500298 +Previously predicted energy change .... -0.001098661 +Actually observed energy change .... -0.001572511 +Ratio of predicted to observed change .... 1.431298411 +New trust radius .... 0.300000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0015725115 0.0000050000 NO + RMS gradient 0.0087061906 0.0001000000 NO + MAX gradient 0.0149026225 0.0003000000 NO + RMS step 0.0382000413 0.0020000000 NO + MAX step 0.0647368640 0.0040000000 NO + ........................................................ + Max(Bonds) 0.0343 Max(Angles) 0.78 + Max(Dihed) 0.00 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(H 1,O 0) 1.0382 -0.014903 0.0343 1.0724 + 2. B(H 2,O 0) 0.9000 -0.102952 -0.0000 0.9000 C + 3. A(H 1,O 0,H 2) 102.93 -0.002303 0.78 103.72 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 6.674 %) +Internal coordinates : 0.000 s ( 0.421 %) +B/P matrices and projection : 0.000 s ( 3.091 %) +Hessian update/contruction : 0.001 s (52.406 %) +Making the step : 0.000 s ( 1.019 %) +Converting the step to Cartesian: 0.000 s ( 0.948 %) +Storing new data : 0.000 s (16.403 %) +Checking convergence : 0.000 s ( 0.281 %) +Final printing : 0.001 s (18.651 %) +Total time : 0.003 s + +Time for energy+gradient : 15.754 s +Time for complete geometry iter : 17.067 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 3 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + O -0.263990 -0.736519 -0.004254 + H 0.791171 -0.928151 -0.004254 + H -0.317749 0.161874 -0.004254 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 O 8.0000 0 15.999 -0.498869 -1.391819 -0.008039 + 1 H 1.0000 0 1.008 1.495097 -1.753950 -0.008039 + 2 H 1.0000 0 1.008 -0.600458 0.305897 -0.008039 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + H 1 0 0 1.072421493227 0.00000000 0.00000000 + H 1 2 0 0.899999999720 103.71792066 0.00000000 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + H 1 0 0 2.026582922331 0.00000000 0.00000000 + H 1 2 0 1.700753520001 103.71792066 0.00000000 + + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021, v3 2022-2024 +------------------------------------------------------------------------------ + + +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 3 +Number of basis functions ... 47 +Number of shells ... 25 +Maximum angular momentum ... 2 +Integral batch strategy ... SHARK/LIBINT Hybrid +RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) +Printlevel ... 1 +Contraction scheme used ... PARTIAL GENERAL contraction +Prescreening option ... SCHWARTZ + Thresh ... 2.500e-11 + Tcut ... 2.500e-12 + Tpresel ... 2.500e-12 +Coulomb Range Separation ... NOT USED +Exchange Range Separation ... NOT USED +Multipole approximations ... NOT USED +Finite Nucleus Model ... NOT USED +CABS basis ... NOT available +Auxiliary Coulomb fitting basis ... NOT available +Auxiliary J/K fitting basis ... NOT available +Auxiliary Correlation fitting basis ... NOT available +Auxiliary 'external' fitting basis ... NOT available + +Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 25 +Save PGC pre-screening integrals ... done ( 0.0 sec) Dimension = 25 +Calculate PGC overlap integrals ... done ( 0.0 sec) Dimension = 19 +Calculating pre-screening integrals (ORCA) ... done ( 0.1 sec) Dimension = 19 +Check shell pair data ... done ( 0.0 sec) +Shell pair information +Shell pair cut-off parameter TPreSel ... 2.5e-12 +Total number of shell pairs ... 325 +Shell pairs after pre-screening ... 325 +Total number of primitive shell pairs ... 505 +Primitive shell pairs kept ... 494 + la=0 lb=0: 136 shell pairs + la=1 lb=0: 112 shell pairs + la=1 lb=1: 28 shell pairs + la=2 lb=0: 32 shell pairs + la=2 lb=1: 14 shell pairs + la=2 lb=2: 3 shell pairs + +Calculating one electron integrals ... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 8.991647655486 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 2.571e-03 +Time for diagonalization ... 0.000 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.001 sec +Total time needed ... 0.004 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit +Diffuse basis detected: some atoms will have their outermost + angular grid increased by 1. + +Total number of grid points ... 13554 +Total number of batches ... 213 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4518 + +--------------------- +SHARK GRID GENERATION +--------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit +Diffuse basis detected: some atoms will have their outermost + angular grid increased by 1. +Steep s-basis detected: some atoms will have their radial + grid points doubled. + +Total number of grid points ... 20102 +Total number of batches ... 316 +Average number of points per batch ... 63 +Average number of grid points per atom ... 6701 +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 0.3 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 11.4 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +Occupation numbers will be reassigned to an Aufbau configuration + **** ENERGY FILE WAS UPDATED (ho-h_cas_aDZ_scanSA.en.tmp) **** +Finished Guess after 0.3 sec +Maximum memory used throughout the entire GUESS-calculation: 3.6 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + ORCA-CASSCF +------------------------------------------------------------------------------- + +Setting up the integral package ... Building the CAS space ... done (35 configurations for Mult=3) +Building the CAS space ... done (45 configurations for Mult=1) + +SYSTEM-SPECIFIC SETTINGS: +Number of active electrons ... 6 +Number of active orbitals ... 5 +Total number of electrons ... 10 +Total number of orbitals ... 41 + +Determined orbital ranges: + Internal 0 - 1 ( 2 orbitals) + Active 2 - 6 ( 5 orbitals) + External 7 - 40 ( 34 orbitals) +Number of rotation parameters ... 248 + +CI-STEP: +CI strategy ... General CI +Number of multiplicity blocks ... 2 +BLOCK 0 WEIGHT= 0.5000 + Multiplicity ... 3 + #(Configurations) ... 35 + #(CSFs) ... 45 + #(Roots) ... 1 + ROOT=0 WEIGHT= 0.500000 + +BLOCK 1 WEIGHT= 0.5000 + Multiplicity ... 1 + #(Configurations) ... 45 + #(CSFs) ... 50 + #(Roots) ... 2 + ROOT=0 WEIGHT= 0.250000 + ROOT=1 WEIGHT= 0.250000 + + PrintLevel ... 1 + N(GuessMat) ... 2048 + MaxDim(CI) ... 10 + MaxIter(CI) ... 64 + Energy Tolerance CI ... 2.50e-09 + Residual Tolerance CI ... 2.50e-09 + Shift(CI) ... 1.00e-04 + +INTEGRAL-TRANSFORMATION-STEP: + Algorithm ... EXACT + +ORBITAL-IMPROVEMENT-STEP: + Algorithm ... SuperCI(PT) + Default Parametrization ... CAYLEY + Act-Act rotations ... depends on algorithm used + + Note: SuperCI(PT) will ignore FreezeIE, FreezeAct and FreezeGrad. In general Default settings are encouraged. + In conjunction with ShiftUp, ShiftDn or GradScaling the performance of SuperCI(PT) is less optimal. + + MaxRot ... 2.00e-01 + Max. no of vectors (DIIS) ... 15 + DThresh (cut-off) metric ... 1.00e-06 + Switch step at gradient ... 3.00e-02 + Switch step at iteration ... 50 + Switch step to ... SuperCI(PT) + +SCF-SETTINGS: + Incremental ... on + RIJCOSX approximation ... off + RI-JK approximation ... off + AO integral handling ... DIRECT + Integral Neglect Thresh ... 2.50e-11 + Primitive cutoff TCut ... 2.50e-12 + Energy convergence tolerance ... 2.50e-08 + Orbital gradient convergence ... 2.50e-04 + Max. number of iterations ... 75 + + +FINAL ORBITALS: + Active Orbitals ... natural + Internal Orbitals ... canonical + External Orbitals ... canonical + +------------------ +CAS-SCF ITERATIONS +------------------ + + +MACRO-ITERATION 1: + --- Inactive Energy E0 = -62.61781229 Eh +CI-ITERATION 0: + -75.827819306 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -76.028345460 0.000000000000 ( 0.00) + -75.812185352 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + + <<<<<<<<<<<<<<<<<>>>>>>>>>>>>>>>>> + +BLOCK 0 MULT= 3 NROOTS= 1 +ROOT 0: E= -75.8278193058 Eh + 0.98611 [ 34]: 22110 + 0.00695 [ 22]: 20112 + 0.00317 [ 28]: 21111 + +BLOCK 1 MULT= 1 NROOTS= 2 +ROOT 0: E= -76.0283454598 Eh + 0.95800 [ 44]: 22200 + 0.01539 [ 37]: 21201 + 0.01056 [ 38]: 21210 + 0.00635 [ 29]: 20202 + 0.00388 [ 30]: 20211 +ROOT 1: E= -75.8121853521 Eh 5.882 eV 47441.7 cm**-1 + 0.98184 [ 43]: 22110 + 0.00719 [ 27]: 20112 + 0.00407 [ 36]: 21120 + 0.00326 [ 35]: 21111 + + <<<<<<<<<<<<<<<<<>>>>>>>>>>>>>>>>> + + E(CAS)= -75.874042356 Eh DE= 0.000000e+00 + --- Energy gap subspaces: Ext-Act = -0.514 Act-Int = 0.219 + N(occ)= 1.99783 1.97059 1.24980 0.75798 0.02379 + ||g|| = 3.995112e-01 Max(G)= -3.801804e-01 Rot=6,0 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.026148824 Max(X)(3,1) = 0.015595960 + --- SFit(Active Orbitals) + +MACRO-ITERATION 2: + --- Inactive Energy E0 = -62.62499788 Eh +CI-ITERATION 0: + -75.829063604 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -76.031897455 0.000000000000 ( 0.00) + -75.813519892 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.875886139 Eh DE= -1.843783e-03 + --- Energy gap subspaces: Ext-Act = -0.513 Act-Int = 0.227 + N(occ)= 1.99794 1.97097 1.24981 0.75775 0.02353 + ||g|| = 3.055074e-02 Max(G)= -1.534098e-02 Rot=6,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.012827481 Max(X)(2,1) = -0.004986599 + --- SFit(Active Orbitals) + +MACRO-ITERATION 3: + --- Inactive Energy E0 = -62.62366108 Eh +CI-ITERATION 0: + -75.829177780 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -76.031975803 0.000000000000 ( 0.00) + -75.813598669 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.875982508 Eh DE= -9.636922e-05 + --- Energy gap subspaces: Ext-Act = -0.516 Act-Int = 0.223 + N(occ)= 1.99794 1.97098 1.24981 0.75767 0.02360 + ||g|| = 1.665909e-02 Max(G)= -9.715160e-03 Rot=6,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.007875361 Max(X)(16,5) = 0.003656717 + --- SFit(Active Orbitals) + +MACRO-ITERATION 4: + --- Inactive Energy E0 = -62.62969281 Eh +CI-ITERATION 0: + -75.829204394 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -76.032142063 0.000000000000 ( 0.00) + -75.813592316 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.876035792 Eh DE= -5.328414e-05 + --- Energy gap subspaces: Ext-Act = -0.517 Act-Int = 0.227 + N(occ)= 1.99794 1.97097 1.24981 0.75756 0.02372 + ||g|| = 9.669250e-03 Max(G)= -5.031580e-03 Rot=6,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.006807859 Max(X)(16,5) = 0.002948526 + --- SFit(Active Orbitals) + +MACRO-ITERATION 5: + --- Inactive Energy E0 = -62.64418412 Eh +CI-ITERATION 0: + -75.829172621 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -76.032521108 0.000000000000 ( 0.01) + -75.813498025 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.876091094 Eh DE= -5.530206e-05 + --- Energy gap subspaces: Ext-Act = -0.519 Act-Int = 0.236 + N(occ)= 1.99793 1.97092 1.24981 0.75723 0.02411 + ||g|| = 4.481972e-03 Max(G)= -1.944319e-03 Rot=6,0 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.004864661 Max(X)(2,1) = -0.002688942 + --- SFit(Active Orbitals) + +MACRO-ITERATION 6: + --- Inactive Energy E0 = -62.64128657 Eh +CI-ITERATION 0: + -75.829169215 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -76.032582782 0.000000000000 ( 0.00) + -75.813481723 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.876100734 Eh DE= -9.639613e-06 + --- Energy gap subspaces: Ext-Act = -0.519 Act-Int = 0.232 + N(occ)= 1.99793 1.97091 1.24981 0.75709 0.02425 + ||g|| = 2.888447e-03 Max(G)= -1.235135e-03 Rot=6,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.003767007 Max(X)(2,1) = -0.002553407 + --- SFit(Active Orbitals) + +MACRO-ITERATION 7: + --- Inactive Energy E0 = -62.63006719 Eh +CI-ITERATION 0: + -75.829128510 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -76.032767473 0.000000000000 ( 0.00) + -75.813416838 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.876110333 Eh DE= -9.599405e-06 + --- Energy gap subspaces: Ext-Act = -0.520 Act-Int = 0.221 + N(occ)= 1.99793 1.97090 1.24981 0.75673 0.02462 + ||g|| = 1.367596e-03 Max(G)= 5.410058e-04 Rot=6,0 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.001175200 Max(X)(2,1) = -0.001019615 + --- SFit(Active Orbitals) + +MACRO-ITERATION 8: + --- Inactive Energy E0 = -62.62549725 Eh +CI-ITERATION 0: + -75.829131053 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -76.032769684 0.000000000000 ( 0.00) + -75.813410800 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.876110647 Eh DE= -3.144015e-07 + --- Energy gap subspaces: Ext-Act = -0.520 Act-Int = 0.217 + N(occ)= 1.99794 1.97089 1.24981 0.75670 0.02466 + ||g|| = 6.776402e-04 Max(G)= -3.501819e-04 Rot=6,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.000922577 Max(X)(2,1) = -0.000849636 + --- SFit(Active Orbitals) + +MACRO-ITERATION 9: + --- Inactive Energy E0 = -62.61977996 Eh +CI-ITERATION 0: + -75.829133128 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -76.032768031 0.000000000000 ( 0.00) + -75.813408622 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.876110727 Eh DE= -7.978679e-08 + --- Energy gap subspaces: Ext-Act = -0.520 Act-Int = 0.212 + N(occ)= 1.99794 1.97089 1.24981 0.75671 0.02464 + ||g|| = 4.661954e-04 Max(G)= -2.487477e-04 Rot=6,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.000517043 Max(X)(2,1) = -0.000418755 + --- SFit(Active Orbitals) + +MACRO-ITERATION 10: + --- Inactive Energy E0 = -62.61493927 Eh +CI-ITERATION 0: + -75.829133046 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -76.032773395 0.000000000000 ( 0.00) + -75.813403778 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.876110816 Eh DE= -8.914638e-08 + --- Energy gap subspaces: Ext-Act = -0.520 Act-Int = 0.208 + N(occ)= 1.99795 1.97088 1.24981 0.75670 0.02466 + ||g|| = 2.031097e-04 Max(G)= -1.083272e-04 Rot=6,1 + ---- THE CAS-SCF GRADIENT HAS CONVERGED ---- + --- FINALIZING ORBITALS --- + ---- DOING ONE FINAL ITERATION FOR PRINTING ---- + --- Canonicalize Internal Space + --- Canonicalize External Space + +MACRO-ITERATION 11: + --- Inactive Energy E0 = -62.61493927 Eh + --- All densities will be recomputed +CI-ITERATION 0: + -75.829133046 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -76.032773395 0.000000000000 ( 0.00) + -75.813403778 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.876110816 Eh DE= 8.952838e-13 + --- Energy gap subspaces: Ext-Act = -0.517 Act-Int = 0.207 + N(occ)= 1.99797 1.97091 1.24981 0.75922 0.02209 + ||g|| = 2.031097e-04 Max(G)= 1.069848e-04 Rot=6,1 +-------------- +CASSCF RESULTS +-------------- + +Final CASSCF energy : -75.876110816 Eh -2064.6939 eV + + +--------------------------------------------- +CAS-SCF STATES FOR BLOCK 0 MULT= 3 NROOTS= 1 +--------------------------------------------- + +ROOT 0: E= -75.8291330463 Eh + 0.98716 [ 34]: 22110 + 0.00628 [ 22]: 20112 + 0.00255 [ 28]: 21111 + + +--------------------------------------------- +CAS-SCF STATES FOR BLOCK 1 MULT= 1 NROOTS= 2 +--------------------------------------------- + +ROOT 0: E= -76.0327733953 Eh + 0.95659 [ 44]: 22200 + 0.01575 [ 37]: 21201 + 0.01252 [ 38]: 21210 + 0.00529 [ 29]: 20202 + 0.00414 [ 30]: 20211 +ROOT 1: E= -75.8134037777 Eh 5.969 eV 48146.1 cm**-1 + 0.98110 [ 43]: 22110 + 0.00650 [ 27]: 20112 + 0.00512 [ 36]: 21120 + 0.00259 [ 35]: 21111 + + +----------------------------- +SA-CASSCF TRANSITION ENERGIES +------------------------------ + +LOWEST ROOT (ROOT 0 ,MULT 1) = -76.032773395 Eh -2068.957 eV + +STATE ROOT MULT DE/a.u. DE/eV DE/cm**-1 + 1: 0 3 0.203640 5.541 44693.9 + 2: 1 1 0.219370 5.969 48146.1 + + +-------------- +DENSITY MATRIX +-------------- + + 0 1 2 3 4 + 0 1.997968 -0.000000 0.000000 0.000000 -0.000000 + 1 -0.000000 1.970908 0.000000 -0.000000 0.000000 + 2 0.000000 0.000000 1.249811 0.000000 0.000000 + 3 0.000000 -0.000000 0.000000 0.759224 0.000000 + 4 -0.000000 0.000000 0.000000 0.000000 0.022089 +Trace of the electron density: 6.000000 +Extracting Spin-Density from 2-RDM (MULT=3) ... done +Extracting Spin-Density from 2-RDM (MULT=1) ... done + +------------------- +SPIN-DENSITY MATRIX +------------------- + + 0 1 2 3 4 + 0 0.000366 -0.000338 -0.000000 -0.005077 0.006384 + 1 -0.000338 0.000429 -0.000000 0.017205 -0.009543 + 2 -0.000000 -0.000000 0.499422 0.000000 0.000000 + 3 -0.005077 0.017205 0.000000 0.498076 -0.002881 + 4 0.006384 -0.009543 0.000000 -0.002881 0.001706 +Trace of the spin density: 1.000000 + +----------------- +ENERGY COMPONENTS +----------------- + +One electron energy : -121.048297497 Eh -3293.8916 eV +Two electron energy : 36.180539025 Eh 984.5225 eV +Nuclear repulsion energy : 8.991647655 Eh 244.6752 eV + ---------------- + -75.876110816 + +Kinetic energy : 75.999161233 Eh 2068.0423 eV +Potential energy : -151.875272050 Eh -4132.7363 eV +Virial ratio : -1.998380898 + ---------------- + -75.876110816 + +Core energy : -62.614939265 Eh -1703.8391 eV + + +---------------------------- +LOEWDIN REDUCED ACTIVE MOs +---------------------------- + + 0 1 2 3 4 5 + -20.75066 -1.21929 -1.01254 -0.81880 -0.44107 -0.02169 + 2.00000 2.00000 1.99797 1.97091 1.24981 0.75922 + -------- -------- -------- -------- -------- -------- + 0 O s 99.0 59.9 5.4 1.2 0.0 13.6 + 0 O pz 0.0 0.0 0.0 0.0 89.7 0.0 + 0 O px 0.0 7.1 1.7 63.2 0.0 8.6 + 0 O py 0.0 11.6 57.8 2.7 0.0 0.8 + 1 H s 0.0 2.9 0.7 22.7 0.0 38.8 + 1 H px 0.2 6.5 0.3 2.7 0.0 10.6 + 2 H s 0.1 3.4 26.8 0.8 0.0 23.1 + 2 H pz 0.0 0.0 0.0 0.0 6.6 0.0 + 2 H py 0.7 7.9 3.2 0.4 0.0 2.7 + + 6 7 8 9 10 11 + 0.57832 0.06095 0.13454 0.15889 0.17742 0.21690 + 0.02209 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 O s 1.8 0.2 10.0 0.0 30.1 4.4 + 0 O pz 0.0 0.0 0.0 92.2 0.0 0.0 + 0 O px 34.9 5.5 19.9 0.0 32.0 25.6 + 0 O py 8.5 8.6 32.5 0.0 8.0 37.8 + 0 O dx2y2 6.3 0.1 0.2 0.0 0.0 5.1 + 1 H s 33.3 38.6 8.8 0.0 7.5 9.7 + 2 H s 6.9 43.7 21.3 0.0 16.2 3.9 + 2 H px 1.3 0.0 0.7 0.0 2.5 5.7 + + +------------------------------------------------------------- + Forming the transition density ... done in 0.0 sec +------------------------------------------------------------- +Memory for address arrays ... done +Make address arrays ... done +Memory for buffers ... done +Setting up spin-function prototypes ... (MAXOPEN=4) 2 4 6 done +Trivial cases - DOMO's ... done ( 0.0 MB) +Number of open shells ... 2 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Number of open shells ... 4 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Coupling container construction done +Memory for address arrays ... done +Make address arrays ... done +Memory for buffers ... done +Setting up spin-function prototypes ... (MAXOPEN=4) 0 2 4 6 done +Trivial cases - DOMO's ... done ( 0.0 MB) +Number of open shells ... 0 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Number of open shells ... 2 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Number of open shells ... 4 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Coupling container construction done + +-------------- +CASSCF TIMINGS +-------------- + +Total time ... 8.6 sec +Sum of individual times ... 8.1 sec ( 93.9%) + +Calculation of AO operators + F(Core) operator ... 0.1 sec ( 0.9%) + G(Act) operator ... 0.1 sec ( 1.4%) +Calculation of MO transformed quantities + J(MO) operators ... 3.1 sec ( 36.4%) + AO->MO one electron integrals ... 0.0 sec ( 0.0%) +Configuration interaction steps + CI-setup phase ... 0.2 sec ( 2.1%) + CI-solution phase ... 4.4 sec ( 51.2%) + Generation of densities ... 0.0 sec ( 0.2%) +Orbital improvement steps + Orbital gradient ... 0.0 sec ( 0.1%) + O(1) converger ... 0.1 sec ( 1.2%) +CPCM steps + Total CPCM time ... 0.0 sec ( 0.2%) +Properties ... 0.0 sec ( 0.1%) + SOC integral calculation ... 0.0 sec ( 0.0%) + SSC RMEs (incl. integrals) ... 0.0 sec ( 0.0%) + SOC RMEs ... 0.0 sec ( 0.0%) + +Maximum memory used throughout the entire CASSCF-calculation: 39.3 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +------------------------------------------------------------------------------ + ORCA PROPERTY INTEGRAL CALCULATIONS +------------------------------------------------------------------------------ + +GBWName ... ho-h_cas_aDZ_scanSA.gbw +Number of atoms ... 3 +Number of basis functions ... 47 +Max core memory ... 2000 MB + +Dipole integrals ... YES +Quadrupole integrals ... NO +Linear momentum integrals ... NO +Angular momentum integrals ... YES +Higher moments length integrals ... NO +Higher moments velocity integrals ... NO +Kinetic energy integrals ... NO +GIAO right hand sides ... NO +GIAO dipole derivative integrals ... NO +SOC integrals ... NO +EPR diamagnetic integrals (GIAO) ... NO +EPR gauge integrals ... NO +Field gradient integrals ... NO ( 0 nuclei) +Spin-dipole/Fermi contact integrals ... NO ( 0 nuclei) +Contact density integrals ... NO ( 0 nuclei) +Nucleus-orbit integrals ... NO ( 0 nuclei) +Geometric perturbations ... NO ( 3 nuclei) + +Choice of electric origin ... Center of mass +Position of electric origin ... ( -0.3930, -1.3171, -0.0080) +Choice of magnetic origin ... GIAO +Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) + +Calculating integrals ... Electric Dipole (Length) done ( 0.0 sec) +Calculating integrals ... Angular Momentum (ElOri) done ( 0.0 sec) + +Property integrals calculated in 0.0 sec + +Maximum memory used throughout the entire PROPINT-calculation: 3.7 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + ORCA-CASSCF +------------------------------------------------------------------------------- + +Setting up the integral package ... done + + +========================================== +CASSCF UV, CD spectra and dipole moments +========================================== + +---------------------------------------------------------------------------------------------------- + ABSORPTION SPECTRUM VIA TRANSITION ELECTRIC DIPOLE MOMENTS +---------------------------------------------------------------------------------------------------- + Transition Energy Energy Wavelength fosc(D2) D2 DX DY DZ + (eV) (cm-1) (nm) (au**2) (au) (au) (au) +---------------------------------------------------------------------------------------------------- + 0-1A -> 1-1A 5.969351 48146.1 207.7 0.010015094 0.06848 0.00000 -0.00000 0.26169 + +------------------------------------------------------------------------------------------ + CD SPECTRUM VIA TRANSITION ELECTRIC DIPOLE MOMENTS +------------------------------------------------------------------------------------------ + Transition Energy Energy Wavelength R MX MY MZ + (eV) (cm-1) (nm) (1e40*cgs) (au) (au) (au) +------------------------------------------------------------------------------------------ + 0-1A -> 1-1A 5.969351 48146.1 207.7 0.00000 -0.01834 0.13605 0.00000 +Calculating Transition_Moments ... + +-------------- +CASSCF TIMINGS +-------------- + +Total time ... 0.4 sec +Sum of individual times ... 0.2 sec ( 45.0%) + +Calculation of AO operators +Calculation of MO transformed quantities +Configuration interaction steps + CI-setup phase ... 0.2 sec ( 45.0%) +Orbital improvement steps + +Maximum memory used throughout the entire CASSCF-calculation: 39.3 MB + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -75.876110816392 +------------------------- -------------------- + + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) +Two-electron gradient (SHARK) ... done ( 0.0 sec) + +WARNING: THERE ARE 3 CONSTRAINED CARTESIAN COORDINATES + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 O : 0.002441796 0.098251765 0.000000000 + 2 H : -0.007767118 0.000909165 -0.000000000 + 3 H : 0.005325322 -0.099160930 -0.000000000 + +Difference to translation invariance: + : 0.0000000000 0.0000000000 0.0000000000 + +Difference to rotation invariance: + : -0.0000000000 0.0000000000 0.0000329212 + +Norm of the Cartesian gradient ... 0.1399348968 +RMS gradient ... 0.0466449656 +MAX gradient ... 0.0991609295 + +------- +TIMINGS +------- + +Total SCF gradient time .... 0.028 sec + +Densities .... 0.002 sec ( 6.8%) +One electron gradient .... 0.004 sec ( 15.3%) +Two electron gradient .... 0.020 sec ( 71.5%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 16.0 MB +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (2022 redundants) done +Validating the new internal coordinates .... (2022 redundants) done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 3 +Number of internal coordinates .... 3 +Current Energy .... -75.876110816 Eh +Current gradient norm .... 0.139934897 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.300 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.997666598 +Lowest eigenvalues of augmented Hessian: + -0.000533120 0.112599529 0.341831120 +Length of the computed step .... 0.068433836 +The final length of the internal step .... 0.068433836 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0395102937 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0179470790 RMS(Int)= 0.0395417788 +Imposing constraints: + Iter 0: RMS(Cart)= 0.0000000000 RMS(Int)= 0.0000000000 +CONVERGED +done +Storing new coordinates .... done +The predicted energy change is .... -0.000267808 +Previously predicted energy change .... -0.000500298 +Actually observed energy change .... -0.000711679 +Ratio of predicted to observed change .... 1.422510313 +New trust radius .... 0.300000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0007116791 0.0000050000 NO + RMS gradient 0.0045461978 0.0001000000 NO + MAX gradient 0.0078080475 0.0003000000 NO + RMS step 0.0395102937 0.0020000000 NO + MAX step 0.0684246406 0.0040000000 NO + ........................................................ + Max(Bonds) 0.0362 Max(Angles) 0.06 + Max(Dihed) 0.00 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(H 1,O 0) 1.0724 -0.007808 0.0362 1.1086 + 2. B(H 2,O 0) 0.9000 -0.099298 0.0000 0.9000 C + 3. A(H 1,O 0,H 2) 103.72 0.001019 0.06 103.78 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 7.811 %) +Internal coordinates : 0.000 s ( 0.411 %) +B/P matrices and projection : 0.000 s ( 3.220 %) +Hessian update/contruction : 0.001 s (50.942 %) +Making the step : 0.000 s ( 1.028 %) +Converting the step to Cartesian: 0.000 s ( 0.925 %) +Storing new data : 0.000 s (15.862 %) +Checking convergence : 0.000 s ( 0.240 %) +Final printing : 0.001 s (19.493 %) +Total time : 0.003 s + +Time for energy+gradient : 17.646 s +Time for complete geometry iter : 18.957 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 4 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + O -0.277283 -0.731726 -0.004254 + H 0.811976 -0.938064 -0.004254 + H -0.325261 0.166994 -0.004254 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 O 8.0000 0 15.999 -0.523990 -1.382762 -0.008039 + 1 H 1.0000 0 1.008 1.534412 -1.772684 -0.008039 + 2 H 1.0000 0 1.008 -0.614654 0.315573 -0.008039 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + H 1 0 0 1.108630253544 0.00000000 0.00000000 + H 1 2 0 0.899999999720 103.78219645 0.00000000 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + H 1 0 0 2.095007562977 0.00000000 0.00000000 + H 1 2 0 1.700753520000 103.78219645 0.00000000 + + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021, v3 2022-2024 +------------------------------------------------------------------------------ + + +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 3 +Number of basis functions ... 47 +Number of shells ... 25 +Maximum angular momentum ... 2 +Integral batch strategy ... SHARK/LIBINT Hybrid +RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) +Printlevel ... 1 +Contraction scheme used ... PARTIAL GENERAL contraction +Prescreening option ... SCHWARTZ + Thresh ... 2.500e-11 + Tcut ... 2.500e-12 + Tpresel ... 2.500e-12 +Coulomb Range Separation ... NOT USED +Exchange Range Separation ... NOT USED +Multipole approximations ... NOT USED +Finite Nucleus Model ... NOT USED +CABS basis ... NOT available +Auxiliary Coulomb fitting basis ... NOT available +Auxiliary J/K fitting basis ... NOT available +Auxiliary Correlation fitting basis ... NOT available +Auxiliary 'external' fitting basis ... NOT available + +Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 25 +Save PGC pre-screening integrals ... done ( 0.0 sec) Dimension = 25 +Calculate PGC overlap integrals ... done ( 0.0 sec) Dimension = 19 +Calculating pre-screening integrals (ORCA) ... done ( 0.1 sec) Dimension = 19 +Check shell pair data ... done ( 0.0 sec) +Shell pair information +Shell pair cut-off parameter TPreSel ... 2.5e-12 +Total number of shell pairs ... 325 +Shell pairs after pre-screening ... 325 +Total number of primitive shell pairs ... 505 +Primitive shell pairs kept ... 494 + la=0 lb=0: 136 shell pairs + la=1 lb=0: 112 shell pairs + la=1 lb=1: 28 shell pairs + la=2 lb=0: 32 shell pairs + la=2 lb=1: 14 shell pairs + la=2 lb=2: 3 shell pairs + +Calculating one electron integrals ... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 8.856116670870 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 2.606e-03 +Time for diagonalization ... 0.000 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.001 sec +Total time needed ... 0.004 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit +Diffuse basis detected: some atoms will have their outermost + angular grid increased by 1. + +Total number of grid points ... 13555 +Total number of batches ... 214 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4518 + +--------------------- +SHARK GRID GENERATION +--------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit +Diffuse basis detected: some atoms will have their outermost + angular grid increased by 1. +Steep s-basis detected: some atoms will have their radial + grid points doubled. + +Total number of grid points ... 20103 +Total number of batches ... 315 +Average number of points per batch ... 63 +Average number of grid points per atom ... 6701 +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 0.3 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 11.4 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +Occupation numbers will be reassigned to an Aufbau configuration + **** ENERGY FILE WAS UPDATED (ho-h_cas_aDZ_scanSA.en.tmp) **** +Finished Guess after 0.3 sec +Maximum memory used throughout the entire GUESS-calculation: 3.6 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + ORCA-CASSCF +------------------------------------------------------------------------------- + +Setting up the integral package ... Building the CAS space ... done (35 configurations for Mult=3) +Building the CAS space ... done (45 configurations for Mult=1) + +SYSTEM-SPECIFIC SETTINGS: +Number of active electrons ... 6 +Number of active orbitals ... 5 +Total number of electrons ... 10 +Total number of orbitals ... 41 + +Determined orbital ranges: + Internal 0 - 1 ( 2 orbitals) + Active 2 - 6 ( 5 orbitals) + External 7 - 40 ( 34 orbitals) +Number of rotation parameters ... 248 + +CI-STEP: +CI strategy ... General CI +Number of multiplicity blocks ... 2 +BLOCK 0 WEIGHT= 0.5000 + Multiplicity ... 3 + #(Configurations) ... 35 + #(CSFs) ... 45 + #(Roots) ... 1 + ROOT=0 WEIGHT= 0.500000 + +BLOCK 1 WEIGHT= 0.5000 + Multiplicity ... 1 + #(Configurations) ... 45 + #(CSFs) ... 50 + #(Roots) ... 2 + ROOT=0 WEIGHT= 0.250000 + ROOT=1 WEIGHT= 0.250000 + + PrintLevel ... 1 + N(GuessMat) ... 2048 + MaxDim(CI) ... 10 + MaxIter(CI) ... 64 + Energy Tolerance CI ... 2.50e-09 + Residual Tolerance CI ... 2.50e-09 + Shift(CI) ... 1.00e-04 + +INTEGRAL-TRANSFORMATION-STEP: + Algorithm ... EXACT + +ORBITAL-IMPROVEMENT-STEP: + Algorithm ... SuperCI(PT) + Default Parametrization ... CAYLEY + Act-Act rotations ... depends on algorithm used + + Note: SuperCI(PT) will ignore FreezeIE, FreezeAct and FreezeGrad. In general Default settings are encouraged. + In conjunction with ShiftUp, ShiftDn or GradScaling the performance of SuperCI(PT) is less optimal. + + MaxRot ... 2.00e-01 + Max. no of vectors (DIIS) ... 15 + DThresh (cut-off) metric ... 1.00e-06 + Switch step at gradient ... 3.00e-02 + Switch step at iteration ... 50 + Switch step to ... SuperCI(PT) + +SCF-SETTINGS: + Incremental ... on + RIJCOSX approximation ... off + RI-JK approximation ... off + AO integral handling ... DIRECT + Integral Neglect Thresh ... 2.50e-11 + Primitive cutoff TCut ... 2.50e-12 + Energy convergence tolerance ... 2.50e-08 + Orbital gradient convergence ... 2.50e-04 + Max. number of iterations ... 75 + + +FINAL ORBITALS: + Active Orbitals ... natural + Internal Orbitals ... canonical + External Orbitals ... canonical + +------------------ +CAS-SCF ITERATIONS +------------------ + + +MACRO-ITERATION 1: + --- Inactive Energy E0 = -62.69027947 Eh +CI-ITERATION 0: + -75.829851622 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -76.024993771 0.000000000000 ( 0.00) + -75.813395586 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + + <<<<<<<<<<<<<<<<<>>>>>>>>>>>>>>>>> + +BLOCK 0 MULT= 3 NROOTS= 1 +ROOT 0: E= -75.8298516221 Eh + 0.98564 [ 34]: 22110 + 0.00652 [ 22]: 20112 + 0.00315 [ 28]: 21111 + +BLOCK 1 MULT= 1 NROOTS= 2 +ROOT 0: E= -76.0249937711 Eh + 0.95212 [ 44]: 22200 + 0.01565 [ 37]: 21201 + 0.01533 [ 38]: 21210 + 0.00582 [ 29]: 20202 + 0.00485 [ 30]: 20211 +ROOT 1: E= -75.8133955858 Eh 5.758 eV 46440.4 cm**-1 + 0.98016 [ 43]: 22110 + 0.00679 [ 27]: 20112 + 0.00571 [ 36]: 21120 + 0.00330 [ 35]: 21111 + + <<<<<<<<<<<<<<<<<>>>>>>>>>>>>>>>>> + + E(CAS)= -75.874523150 Eh DE= 0.000000e+00 + --- Energy gap subspaces: Ext-Act = -0.494 Act-Int = 0.208 + N(occ)= 1.99789 1.96813 1.24979 0.76056 0.02363 + ||g|| = 3.713014e-01 Max(G)= 3.477830e-01 Rot=6,0 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.025715522 Max(X)(3,1) = 0.015213615 + --- SFit(Active Orbitals) + +MACRO-ITERATION 2: + --- Inactive Energy E0 = -62.69604510 Eh +CI-ITERATION 0: + -75.831061503 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -76.028326017 0.000000000000 ( 0.00) + -75.814754097 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.876300780 Eh DE= -1.777629e-03 + --- Energy gap subspaces: Ext-Act = -0.495 Act-Int = 0.213 + N(occ)= 1.99799 1.96852 1.24979 0.76029 0.02340 + ||g|| = 3.089383e-02 Max(G)= 1.561137e-02 Rot=6,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.014023312 Max(X)(16,5) = 0.004829592 + --- SFit(Active Orbitals) + +MACRO-ITERATION 3: + --- Inactive Energy E0 = -62.69472761 Eh +CI-ITERATION 0: + -75.831173017 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -76.028478977 0.000000000000 ( 0.00) + -75.814831704 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.876414179 Eh DE= -1.133991e-04 + --- Energy gap subspaces: Ext-Act = -0.498 Act-Int = 0.210 + N(occ)= 1.99798 1.96852 1.24979 0.76020 0.02350 + ||g|| = 1.747418e-02 Max(G)= 9.827116e-03 Rot=6,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.010334390 Max(X)(16,5) = 0.004138846 + --- SFit(Active Orbitals) + +MACRO-ITERATION 4: + --- Inactive Energy E0 = -62.70218556 Eh +CI-ITERATION 0: + -75.831199799 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -76.028649104 0.000000000000 ( 0.00) + -75.814829723 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.876469606 Eh DE= -5.542730e-05 + --- Energy gap subspaces: Ext-Act = -0.499 Act-Int = 0.214 + N(occ)= 1.99796 1.96852 1.24979 0.76011 0.02362 + ||g|| = 1.168882e-02 Max(G)= 6.009978e-03 Rot=6,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.009552162 Max(X)(2,1) = 0.003819476 + --- SFit(Active Orbitals) + +MACRO-ITERATION 5: + --- Inactive Energy E0 = -62.73003065 Eh +CI-ITERATION 0: + -75.831174235 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -76.029159719 0.000000000000 ( 0.00) + -75.814720489 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.876557169 Eh DE= -8.756317e-05 + --- Energy gap subspaces: Ext-Act = -0.503 Act-Int = 0.233 + N(occ)= 1.99787 1.96846 1.24980 0.75968 0.02419 + ||g|| = 5.016306e-03 Max(G)= 2.116803e-03 Rot=6,0 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.006323068 Max(X)(18,6) = 0.002474419 + --- SFit(Active Orbitals) + +MACRO-ITERATION 6: + --- Inactive Energy E0 = -62.73084767 Eh +CI-ITERATION 0: + -75.831167944 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -76.029277081 0.000000000000 ( 0.00) + -75.814687575 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.876575136 Eh DE= -1.796658e-05 + --- Energy gap subspaces: Ext-Act = -0.504 Act-Int = 0.232 + N(occ)= 1.99781 1.96846 1.24980 0.75945 0.02447 + ||g|| = 2.753451e-03 Max(G)= 1.214688e-03 Rot=6,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.004603746 Max(X)(18,6) = 0.001890616 + --- SFit(Active Orbitals) + +MACRO-ITERATION 7: + --- Inactive Energy E0 = -62.72975909 Eh +CI-ITERATION 0: + -75.831115676 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -76.029527924 0.000000000000 ( 0.00) + -75.814592723 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.876588000 Eh DE= -1.286367e-05 + --- Energy gap subspaces: Ext-Act = -0.505 Act-Int = 0.229 + N(occ)= 1.99767 1.96850 1.24980 0.75897 0.02506 + ||g|| = 1.400328e-03 Max(G)= 4.880242e-04 Rot=6,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.002480448 Max(X)(18,6) = -0.001005616 + --- SFit(Active Orbitals) + +MACRO-ITERATION 8: + --- Inactive Energy E0 = -62.72910880 Eh +CI-ITERATION 0: + -75.831115238 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -76.029557678 0.000000000000 ( 0.00) + -75.814568657 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.876589203 Eh DE= -1.203396e-06 + --- Energy gap subspaces: Ext-Act = -0.505 Act-Int = 0.228 + N(occ)= 1.99761 1.96852 1.24980 0.75892 0.02514 + ||g|| = 9.540292e-04 Max(G)= -3.425929e-04 Rot=16,5 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.002003776 Max(X)(18,6) = 0.000689647 + --- SFit(Active Orbitals) + +MACRO-ITERATION 9: + --- Inactive Energy E0 = -62.72896095 Eh +CI-ITERATION 0: + -75.831114305 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -76.029601330 0.000000000000 ( 0.00) + -75.814535164 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.876591276 Eh DE= -2.073256e-06 + --- Energy gap subspaces: Ext-Act = -0.503 Act-Int = 0.228 + N(occ)= 1.99752 1.96856 1.24980 0.75903 0.02509 + ||g|| = 5.518572e-04 Max(G)= 1.492416e-04 Rot=6,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.001524852 Max(X)(2,1) = 0.001135698 + --- SFit(Active Orbitals) + +MACRO-ITERATION 10: + --- Inactive Energy E0 = -62.73542799 Eh +CI-ITERATION 0: + -75.831104006 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -76.029638583 0.000000000000 ( 0.00) + -75.814520226 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.876591705 Eh DE= -4.290621e-07 + --- Energy gap subspaces: Ext-Act = -0.502 Act-Int = 0.232 + N(occ)= 1.99747 1.96856 1.24980 0.75904 0.02513 + ||g|| = 6.264200e-04 Max(G)= -1.887750e-04 Rot=39,5 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.001064228 Max(X)(2,1) = 0.000724792 + --- SFit(Active Orbitals) + +MACRO-ITERATION 11: + --- Inactive Energy E0 = -62.73966437 Eh +CI-ITERATION 0: + -75.831097034 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -76.029670708 0.000000000000 ( 0.00) + -75.814503114 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.876591973 Eh DE= -2.675003e-07 + --- Energy gap subspaces: Ext-Act = -0.501 Act-Int = 0.236 + N(occ)= 1.99742 1.96858 1.24980 0.75905 0.02516 + ||g|| = 5.805422e-04 Max(G)= -2.239398e-04 Rot=6,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.000937454 Max(X)(2,1) = 0.000730253 + --- SFit(Active Orbitals) + +MACRO-ITERATION 12: + --- Inactive Energy E0 = -62.74739662 Eh +CI-ITERATION 0: + -75.831091311 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -76.029698394 0.000000000000 ( 0.00) + -75.814487677 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.876592173 Eh DE= -2.005683e-07 + --- Energy gap subspaces: Ext-Act = -0.501 Act-Int = 0.242 + N(occ)= 1.99735 1.96860 1.24980 0.75904 0.02520 + ||g|| = 4.949286e-04 Max(G)= -2.636733e-04 Rot=6,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.000673149 Max(X)(2,1) = 0.000501206 + --- SFit(Active Orbitals) + +MACRO-ITERATION 13: + --- Inactive Energy E0 = -62.76157651 Eh +CI-ITERATION 0: + -75.831085977 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -76.029721505 0.000000000000 ( 0.00) + -75.814475964 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.876592356 Eh DE= -1.824096e-07 + --- Energy gap subspaces: Ext-Act = -0.500 Act-Int = 0.253 + N(occ)= 1.99727 1.96864 1.24980 0.75908 0.02521 + ||g|| = 3.382071e-04 Max(G)= -2.133137e-04 Rot=6,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.000255709 Max(X)(3,1) = 0.000170053 + --- SFit(Active Orbitals) + +MACRO-ITERATION 14: + --- Inactive Energy E0 = -62.76200504 Eh +CI-ITERATION 0: + -75.831089630 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -76.029703350 0.000000000000 ( 0.00) + -75.814487025 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.876592409 Eh DE= -5.280661e-08 + --- Energy gap subspaces: Ext-Act = -0.500 Act-Int = 0.253 + N(occ)= 1.99729 1.96864 1.24980 0.75908 0.02518 + ||g|| = 1.132232e-04 Max(G)= -6.229246e-05 Rot=6,1 + ---- THE CAS-SCF GRADIENT HAS CONVERGED ---- + --- FINALIZING ORBITALS --- + ---- DOING ONE FINAL ITERATION FOR PRINTING ---- + --- Canonicalize Internal Space + --- Canonicalize External Space + +MACRO-ITERATION 15: + --- Inactive Energy E0 = -62.76200504 Eh + --- All densities will be recomputed +CI-ITERATION 0: + -75.831089630 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -76.029703350 0.000000000000 ( 0.00) + -75.814487025 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.876592409 Eh DE= -4.263256e-14 + --- Energy gap subspaces: Ext-Act = -0.497 Act-Int = 0.251 + N(occ)= 1.99735 1.96864 1.24980 0.76278 0.02143 + ||g|| = 1.132232e-04 Max(G)= 5.933256e-05 Rot=6,1 +-------------- +CASSCF RESULTS +-------------- + +Final CASSCF energy : -75.876592409 Eh -2064.7070 eV + + +--------------------------------------------- +CAS-SCF STATES FOR BLOCK 0 MULT= 3 NROOTS= 1 +--------------------------------------------- + +ROOT 0: E= -75.8310896296 Eh + 0.98659 [ 34]: 22110 + 0.00558 [ 22]: 20112 + + +--------------------------------------------- +CAS-SCF STATES FOR BLOCK 1 MULT= 1 NROOTS= 2 +--------------------------------------------- + +ROOT 0: E= -76.0297033503 Eh + 0.94911 [ 44]: 22200 + 0.01899 [ 38]: 21210 + 0.01510 [ 37]: 21201 + 0.00479 [ 30]: 20211 + 0.00435 [ 29]: 20202 + 0.00277 [ 31]: 20220 +ROOT 1: E= -75.8144870248 Eh 5.856 eV 47234.5 cm**-1 + 0.97908 [ 43]: 22110 + 0.00699 [ 36]: 21120 + 0.00581 [ 27]: 20112 + 0.00260 [ 35]: 21111 + + +----------------------------- +SA-CASSCF TRANSITION ENERGIES +------------------------------ + +LOWEST ROOT (ROOT 0 ,MULT 1) = -76.029703350 Eh -2068.873 eV + +STATE ROOT MULT DE/a.u. DE/eV DE/cm**-1 + 1: 0 3 0.198614 5.405 43590.7 + 2: 1 1 0.215216 5.856 47234.5 + + +-------------- +DENSITY MATRIX +-------------- + + 0 1 2 3 4 + 0 1.997351 0.000000 0.000000 -0.000000 0.000000 + 1 0.000000 1.968636 -0.000000 0.000000 0.000000 + 2 0.000000 -0.000000 1.249804 -0.000000 -0.000000 + 3 -0.000000 0.000000 -0.000000 0.762778 0.000000 + 4 0.000000 0.000000 -0.000000 0.000000 0.021431 +Trace of the electron density: 6.000000 +Extracting Spin-Density from 2-RDM (MULT=3) ... done +Extracting Spin-Density from 2-RDM (MULT=1) ... done + +------------------- +SPIN-DENSITY MATRIX +------------------- + + 0 1 2 3 4 + 0 0.000419 -0.000421 -0.000000 -0.004945 -0.004775 + 1 -0.000421 0.000986 0.000000 0.021820 0.006774 + 2 -0.000000 0.000000 0.499460 -0.000000 -0.000000 + 3 -0.004945 0.021820 -0.000000 0.497427 0.004202 + 4 -0.004775 0.006774 -0.000000 0.004202 0.001707 +Trace of the spin density: 1.000000 + +----------------- +ENERGY COMPONENTS +----------------- + +One electron energy : -120.910324971 Eh -3290.1372 eV +Two electron energy : 36.177615892 Eh 984.4430 eV +Nuclear repulsion energy : 8.856116671 Eh 240.9872 eV + ---------------- + -75.876592409 + +Kinetic energy : 75.998315421 Eh 2068.0193 eV +Potential energy : -151.874907829 Eh -4132.7263 eV +Virial ratio : -1.998398346 + ---------------- + -75.876592409 + +Core energy : -62.762005044 Eh -1707.8410 eV + + +---------------------------- +LOEWDIN REDUCED ACTIVE MOs +---------------------------- + + 0 1 2 3 4 5 + -20.73740 -1.23476 -0.98336 -0.78133 -0.42944 -0.01754 + 2.00000 2.00000 1.99735 1.96864 1.24980 0.76278 + -------- -------- -------- -------- -------- -------- + 0 O s 99.0 62.0 4.5 0.7 0.0 13.1 + 0 O pz 0.0 0.0 0.0 0.0 90.0 0.0 + 0 O px 0.0 5.7 2.9 63.7 0.0 10.7 + 0 O py 0.0 10.3 58.3 3.6 0.0 0.4 + 1 H s 0.0 3.1 0.8 21.5 0.0 39.6 + 1 H px 0.2 6.4 0.2 2.5 0.0 12.2 + 2 H s 0.1 3.9 26.3 1.1 0.0 19.2 + 2 H pz 0.0 0.0 0.0 0.0 6.7 0.0 + 2 H px 0.0 0.4 0.4 5.1 0.0 0.6 + 2 H py 0.7 8.2 3.0 0.4 0.0 2.1 + + 6 7 8 9 10 11 + 0.55992 0.06274 0.13286 0.16214 0.17701 0.22002 + 0.02143 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 O s 1.6 0.1 12.0 0.0 25.1 3.8 + 0 O pz 0.0 0.0 0.0 92.4 0.0 0.0 + 0 O px 31.7 5.3 15.7 0.0 35.9 25.7 + 0 O py 12.1 7.4 29.2 0.0 11.4 38.7 + 0 O dx2y2 6.4 0.2 0.1 0.0 0.0 5.1 + 1 H s 30.4 35.8 13.6 0.0 8.5 8.9 + 2 H s 9.2 48.4 22.7 0.0 13.0 4.0 + 2 H px 1.4 0.0 0.5 0.0 2.7 5.7 + + +------------------------------------------------------------- + Forming the transition density ... done in 0.0 sec +------------------------------------------------------------- +Memory for address arrays ... done +Make address arrays ... done +Memory for buffers ... done +Setting up spin-function prototypes ... (MAXOPEN=4) 2 4 6 done +Trivial cases - DOMO's ... done ( 0.0 MB) +Number of open shells ... 2 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Number of open shells ... 4 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Coupling container construction done +Memory for address arrays ... done +Make address arrays ... done +Memory for buffers ... done +Setting up spin-function prototypes ... (MAXOPEN=4) 0 2 4 6 done +Trivial cases - DOMO's ... done ( 0.0 MB) +Number of open shells ... 0 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Number of open shells ... 2 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Number of open shells ... 4 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Coupling container construction done + +-------------- +CASSCF TIMINGS +-------------- + +Total time ... 9.8 sec +Sum of individual times ... 9.1 sec ( 93.8%) + +Calculation of AO operators + F(Core) operator ... 0.1 sec ( 1.0%) + G(Act) operator ... 0.2 sec ( 1.8%) +Calculation of MO transformed quantities + J(MO) operators ... 3.7 sec ( 37.6%) + AO->MO one electron integrals ... 0.0 sec ( 0.0%) +Configuration interaction steps + CI-setup phase ... 0.2 sec ( 2.2%) + CI-solution phase ... 4.8 sec ( 49.7%) + Generation of densities ... 0.0 sec ( 0.2%) +Orbital improvement steps + Orbital gradient ... 0.0 sec ( 0.1%) + O(1) converger ... 0.1 sec ( 1.0%) +CPCM steps + Total CPCM time ... 0.0 sec ( 0.1%) +Properties ... 0.0 sec ( 0.1%) + SOC integral calculation ... 0.0 sec ( 0.0%) + SSC RMEs (incl. integrals) ... 0.0 sec ( 0.0%) + SOC RMEs ... 0.0 sec ( 0.0%) + +Maximum memory used throughout the entire CASSCF-calculation: 39.4 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +------------------------------------------------------------------------------ + ORCA PROPERTY INTEGRAL CALCULATIONS +------------------------------------------------------------------------------ + +GBWName ... ho-h_cas_aDZ_scanSA.gbw +Number of atoms ... 3 +Number of basis functions ... 47 +Max core memory ... 2000 MB + +Dipole integrals ... YES +Quadrupole integrals ... NO +Linear momentum integrals ... NO +Angular momentum integrals ... YES +Higher moments length integrals ... NO +Higher moments velocity integrals ... NO +Kinetic energy integrals ... NO +GIAO right hand sides ... NO +GIAO dipole derivative integrals ... NO +SOC integrals ... NO +EPR diamagnetic integrals (GIAO) ... NO +EPR gauge integrals ... NO +Field gradient integrals ... NO ( 0 nuclei) +Spin-dipole/Fermi contact integrals ... NO ( 0 nuclei) +Contact density integrals ... NO ( 0 nuclei) +Nucleus-orbit integrals ... NO ( 0 nuclei) +Geometric perturbations ... NO ( 3 nuclei) + +Choice of electric origin ... Center of mass +Position of electric origin ... ( -0.4139, -1.3096, -0.0080) +Choice of magnetic origin ... GIAO +Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) + +Calculating integrals ... Electric Dipole (Length) done ( 0.0 sec) +Calculating integrals ... Angular Momentum (ElOri) done ( 0.0 sec) + +Property integrals calculated in 0.0 sec + +Maximum memory used throughout the entire PROPINT-calculation: 3.7 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + ORCA-CASSCF +------------------------------------------------------------------------------- + +Setting up the integral package ... done + + +========================================== +CASSCF UV, CD spectra and dipole moments +========================================== + +---------------------------------------------------------------------------------------------------- + ABSORPTION SPECTRUM VIA TRANSITION ELECTRIC DIPOLE MOMENTS +---------------------------------------------------------------------------------------------------- + Transition Energy Energy Wavelength fosc(D2) D2 DX DY DZ + (eV) (cm-1) (nm) (au**2) (au) (au) (au) +---------------------------------------------------------------------------------------------------- + 0-1A -> 1-1A 5.856334 47234.5 211.7 0.008032945 0.05599 0.00000 -0.00000 0.23662 + +------------------------------------------------------------------------------------------ + CD SPECTRUM VIA TRANSITION ELECTRIC DIPOLE MOMENTS +------------------------------------------------------------------------------------------ + Transition Energy Energy Wavelength R MX MY MZ + (eV) (cm-1) (nm) (1e40*cgs) (au) (au) (au) +------------------------------------------------------------------------------------------ + 0-1A -> 1-1A 5.856334 47234.5 211.7 0.00000 -0.01054 0.16538 -0.00000 +Calculating Transition_Moments ... + +-------------- +CASSCF TIMINGS +-------------- + +Total time ... 0.4 sec +Sum of individual times ... 0.2 sec ( 45.0%) + +Calculation of AO operators +Calculation of MO transformed quantities +Configuration interaction steps + CI-setup phase ... 0.2 sec ( 45.0%) +Orbital improvement steps +Properties ... 0.0 sec ( 0.0%) + SOC integral calculation ... 0.0 sec ( 0.0%) + SSC RMEs (incl. integrals) ... 0.0 sec ( 0.0%) + SOC RMEs ... 0.0 sec ( 0.0%) + +Maximum memory used throughout the entire CASSCF-calculation: 39.4 MB + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -75.876592408571 +------------------------- -------------------- + + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) +Two-electron gradient (SHARK) ... done ( 0.0 sec) + +WARNING: THERE ARE 3 CONSTRAINED CARTESIAN COORDINATES + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 O : 0.004151940 0.096872934 0.000000000 + 2 H : -0.007726271 0.000131196 0.000000000 + 3 H : 0.003574331 -0.097004130 0.000000000 + +Difference to translation invariance: + : 0.0000000000 0.0000000000 0.0000000000 + +Difference to rotation invariance: + : -0.0000000000 0.0000000000 -0.0000182202 + +Norm of the Cartesian gradient ... 0.1374186793 +RMS gradient ... 0.0458062264 +MAX gradient ... 0.0970041298 + +------- +TIMINGS +------- + +Total SCF gradient time .... 0.039 sec + +Densities .... 0.001 sec ( 3.8%) +One electron gradient .... 0.004 sec ( 11.4%) +Two electron gradient .... 0.019 sec ( 49.6%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 16.2 MB +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (2022 redundants) done +Validating the new internal coordinates .... (2022 redundants) done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 3 +Number of internal coordinates .... 3 +Current Energy .... -75.876592409 Eh +Current gradient norm .... 0.137418679 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.300 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.752928094 +Lowest eigenvalues of augmented Hessian: + -0.006736933 0.008791616 0.531440755 +Length of the computed step .... 0.874057959 +Warning: the length of the step is outside the trust region - taking restricted step instead +The input lambda is .... 0.001066 + iter: 5 x= -0.005357 g= 940.275369 f(x)= 2.266541 + iter: 10 x= -0.023436 g= 8.525859 f(x)= 0.012489 +The output lambda is .... -0.023585 (14 iterations) +The final length of the internal step .... 0.300000000 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.1732050808 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0762730434 RMS(Int)= 0.1736233144 +Imposing constraints: + Iter 0: RMS(Cart)= 0.0000000008 RMS(Int)= 0.0000000000 +CONVERGED +done +Storing new coordinates .... done +The predicted energy change is .... -0.002220978 +Previously predicted energy change .... -0.000267808 +Actually observed energy change .... -0.000481592 +Ratio of predicted to observed change .... 1.798272282 +New trust radius .... 0.200000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0004815922 0.0000050000 NO + RMS gradient 0.0046702347 0.0001000000 NO + MAX gradient 0.0076138382 0.0003000000 NO + RMS step 0.1732050808 0.0020000000 NO + MAX step 0.2996846596 0.0040000000 NO + ........................................................ + Max(Bonds) 0.1586 Max(Angles) 0.79 + Max(Dihed) 0.00 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(H 1,O 0) 1.1086 -0.007614 0.1586 1.2672 + 2. B(H 2,O 0) 0.9000 -0.097059 0.0000 0.9000 C + 3. A(H 1,O 0,H 2) 103.78 0.002732 -0.79 102.99 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 8.336 %) +Internal coordinates : 0.000 s ( 1.235 %) +B/P matrices and projection : 0.000 s ( 3.671 %) +Hessian update/contruction : 0.001 s (44.288 %) +Making the step : 0.000 s ( 2.093 %) +Converting the step to Cartesian: 0.000 s ( 0.926 %) +Storing new data : 0.000 s (16.467 %) +Checking convergence : 0.000 s ( 0.274 %) +Final printing : 0.001 s (22.642 %) +Total time : 0.003 s + +Time for energy+gradient : 18.792 s +Time for complete geometry iter : 20.093 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 5 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + O -0.338316 -0.712761 -0.004254 + H 0.901013 -0.977150 -0.004254 + H -0.353265 0.187115 -0.004254 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 O 8.0000 0 15.999 -0.639324 -1.346923 -0.008039 + 1 H 1.0000 0 1.008 1.702668 -1.846546 -0.008039 + 2 H 1.0000 0 1.008 -0.667575 0.353596 -0.008039 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + H 1 0 0 1.267216542675 0.00000000 0.00000000 + H 1 2 0 0.899999999734 102.99429239 0.00000000 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + H 1 0 0 2.394692218029 0.00000000 0.00000000 + H 1 2 0 1.700753520027 102.99429239 0.00000000 + + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021, v3 2022-2024 +------------------------------------------------------------------------------ + + +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 3 +Number of basis functions ... 47 +Number of shells ... 25 +Maximum angular momentum ... 2 +Integral batch strategy ... SHARK/LIBINT Hybrid +RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) +Printlevel ... 1 +Contraction scheme used ... PARTIAL GENERAL contraction +Prescreening option ... SCHWARTZ + Thresh ... 2.500e-11 + Tcut ... 2.500e-12 + Tpresel ... 2.500e-12 +Coulomb Range Separation ... NOT USED +Exchange Range Separation ... NOT USED +Multipole approximations ... NOT USED +Finite Nucleus Model ... NOT USED +CABS basis ... NOT available +Auxiliary Coulomb fitting basis ... NOT available +Auxiliary J/K fitting basis ... NOT available +Auxiliary Correlation fitting basis ... NOT available +Auxiliary 'external' fitting basis ... NOT available + +Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 25 +Save PGC pre-screening integrals ... done ( 0.0 sec) Dimension = 25 +Calculate PGC overlap integrals ... done ( 0.0 sec) Dimension = 19 +Calculating pre-screening integrals (ORCA) ... done ( 0.1 sec) Dimension = 19 +Check shell pair data ... done ( 0.0 sec) +Shell pair information +Shell pair cut-off parameter TPreSel ... 2.5e-12 +Total number of shell pairs ... 325 +Shell pairs after pre-screening ... 325 +Total number of primitive shell pairs ... 505 +Primitive shell pairs kept ... 493 + la=0 lb=0: 136 shell pairs + la=1 lb=0: 112 shell pairs + la=1 lb=1: 28 shell pairs + la=2 lb=0: 32 shell pairs + la=2 lb=1: 14 shell pairs + la=2 lb=2: 3 shell pairs + +Calculating one electron integrals ... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 8.353734784847 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 2.676e-03 +Time for diagonalization ... 0.000 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.002 sec +Total time needed ... 0.005 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit +Diffuse basis detected: some atoms will have their outermost + angular grid increased by 1. + +Total number of grid points ... 13566 +Total number of batches ... 214 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4522 + +--------------------- +SHARK GRID GENERATION +--------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit +Diffuse basis detected: some atoms will have their outermost + angular grid increased by 1. +Steep s-basis detected: some atoms will have their radial + grid points doubled. + +Total number of grid points ... 20119 +Total number of batches ... 316 +Average number of points per batch ... 63 +Average number of grid points per atom ... 6706 +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 0.3 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 11.4 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +Occupation numbers will be reassigned to an Aufbau configuration + **** ENERGY FILE WAS UPDATED (ho-h_cas_aDZ_scanSA.en.tmp) **** +Finished Guess after 0.3 sec +Maximum memory used throughout the entire GUESS-calculation: 3.6 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + ORCA-CASSCF +------------------------------------------------------------------------------- + +Setting up the integral package ... Building the CAS space ... done (35 configurations for Mult=3) +Building the CAS space ... done (45 configurations for Mult=1) + +SYSTEM-SPECIFIC SETTINGS: +Number of active electrons ... 6 +Number of active orbitals ... 5 +Total number of electrons ... 10 +Total number of orbitals ... 41 + +Determined orbital ranges: + Internal 0 - 1 ( 2 orbitals) + Active 2 - 6 ( 5 orbitals) + External 7 - 40 ( 34 orbitals) +Number of rotation parameters ... 248 + +CI-STEP: +CI strategy ... General CI +Number of multiplicity blocks ... 2 +BLOCK 0 WEIGHT= 0.5000 + Multiplicity ... 3 + #(Configurations) ... 35 + #(CSFs) ... 45 + #(Roots) ... 1 + ROOT=0 WEIGHT= 0.500000 + +BLOCK 1 WEIGHT= 0.5000 + Multiplicity ... 1 + #(Configurations) ... 45 + #(CSFs) ... 50 + #(Roots) ... 2 + ROOT=0 WEIGHT= 0.250000 + ROOT=1 WEIGHT= 0.250000 + + PrintLevel ... 1 + N(GuessMat) ... 2048 + MaxDim(CI) ... 10 + MaxIter(CI) ... 64 + Energy Tolerance CI ... 2.50e-09 + Residual Tolerance CI ... 2.50e-09 + Shift(CI) ... 1.00e-04 + +INTEGRAL-TRANSFORMATION-STEP: + Algorithm ... EXACT + +ORBITAL-IMPROVEMENT-STEP: + Algorithm ... SuperCI(PT) + Default Parametrization ... CAYLEY + Act-Act rotations ... depends on algorithm used + + Note: SuperCI(PT) will ignore FreezeIE, FreezeAct and FreezeGrad. In general Default settings are encouraged. + In conjunction with ShiftUp, ShiftDn or GradScaling the performance of SuperCI(PT) is less optimal. + + MaxRot ... 2.00e-01 + Max. no of vectors (DIIS) ... 15 + DThresh (cut-off) metric ... 1.00e-06 + Switch step at gradient ... 3.00e-02 + Switch step at iteration ... 50 + Switch step to ... SuperCI(PT) + +SCF-SETTINGS: + Incremental ... on + RIJCOSX approximation ... off + RI-JK approximation ... off + AO integral handling ... DIRECT + Integral Neglect Thresh ... 2.50e-11 + Primitive cutoff TCut ... 2.50e-12 + Energy convergence tolerance ... 2.50e-08 + Orbital gradient convergence ... 2.50e-04 + Max. number of iterations ... 75 + + +FINAL ORBITALS: + Active Orbitals ... natural + Internal Orbitals ... canonical + External Orbitals ... canonical + +------------------ +CAS-SCF ITERATIONS +------------------ + + +MACRO-ITERATION 1: + --- Inactive Energy E0 = -63.00682371 Eh +CI-ITERATION 0: + -75.820664628 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.979024586 0.000000000000 ( 0.00) + -75.800882485 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + + <<<<<<<<<<<<<<<<<>>>>>>>>>>>>>>>>> + +BLOCK 0 MULT= 3 NROOTS= 1 +ROOT 0: E= -75.8206646284 Eh + 0.97074 [ 34]: 22110 + 0.01040 [ 33]: 22101 + 0.00576 [ 22]: 20112 + 0.00489 [ 28]: 21111 + 0.00320 [ 29]: 21120 + +BLOCK 1 MULT= 1 NROOTS= 2 +ROOT 0: E= -75.9790245864 Eh + 0.92003 [ 44]: 22200 + 0.03783 [ 38]: 21210 + 0.01484 [ 37]: 21201 + 0.00883 [ 30]: 20211 + 0.00602 [ 29]: 20202 + 0.00593 [ 31]: 20220 + 0.00392 [ 24]: 12201 +ROOT 1: E= -75.8008824850 Eh 4.847 eV 39097.7 cm**-1 + 0.96537 [ 43]: 22110 + 0.01141 [ 36]: 21120 + 0.00617 [ 27]: 20112 + 0.00605 [ 35]: 21111 + 0.00397 [ 42]: 22101 + + <<<<<<<<<<<<<<<<<>>>>>>>>>>>>>>>>> + + E(CAS)= -75.855309082 Eh DE= 0.000000e+00 + --- Energy gap subspaces: Ext-Act = -0.424 Act-Int = 0.247 + N(occ)= 1.99575 1.95468 1.24968 0.76630 0.03359 + ||g|| = 1.114017e+00 Max(G)= -9.992924e-01 Rot=6,0 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.102638506 Max(X)(3,1) = 0.049380206 + --- SFit(Active Orbitals) + +MACRO-ITERATION 2: + --- Inactive Energy E0 = -63.06209445 Eh +CI-ITERATION 0: + -75.841285480 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -76.001927967 0.000000000000 ( 0.00) + -75.823481131 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.876995014 Eh DE= -2.168593e-02 + --- Energy gap subspaces: Ext-Act = -0.443 Act-Int = 0.274 + N(occ)= 1.99694 1.95590 1.24973 0.76078 0.03665 + ||g|| = 1.106641e-01 Max(G)= -4.753108e-02 Rot=6,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.074547703 Max(X)(25,6) = -0.026883046 + --- SFit(Active Orbitals) + +MACRO-ITERATION 3: + --- Inactive Energy E0 = -63.05391820 Eh +CI-ITERATION 0: + -75.843109768 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -76.003652646 0.000000000000 ( 0.00) + -75.825413274 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.878821364 Eh DE= -1.826350e-03 + --- Energy gap subspaces: Ext-Act = -0.459 Act-Int = 0.261 + N(occ)= 1.99669 1.95561 1.24974 0.75762 0.04035 + ||g|| = 6.575052e-02 Max(G)= -3.067144e-02 Rot=6,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.074354869 Max(X)(8,6) = 0.026821763 + --- SFit(Active Orbitals) + +MACRO-ITERATION 4: + --- Inactive Energy E0 = -63.06565757 Eh +CI-ITERATION 0: + -75.843560754 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -76.004075093 0.000000000000 ( 0.00) + -75.825856533 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.879263283 Eh DE= -4.419193e-04 + --- Energy gap subspaces: Ext-Act = -0.465 Act-Int = 0.268 + N(occ)= 1.99650 1.95550 1.24974 0.75656 0.04170 + ||g|| = 5.820308e-02 Max(G)= -2.627666e-02 Rot=6,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.076500943 Max(X)(8,6) = 0.028667173 + --- SFit(Active Orbitals) + +MACRO-ITERATION 5: + --- Inactive Energy E0 = -63.04795085 Eh +CI-ITERATION 0: + -75.842901065 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -76.003477049 0.000000000000 ( 0.00) + -75.825339237 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.878654604 Eh DE= 6.086793e-04 + --- Energy gap subspaces: Ext-Act = -0.458 Act-Int = 0.256 + N(occ)= 1.99703 1.95564 1.24974 0.75792 0.03966 + ||g|| = 6.081495e-02 Max(G)= -2.805592e-02 Rot=6,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.073152114 Max(X)(18,6) = 0.025601648 + --- SFit(Active Orbitals) + +MACRO-ITERATION 6: + --- Inactive Energy E0 = -63.07633433 Eh +CI-ITERATION 0: + -75.841742407 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -76.002414341 0.000000000000 ( 0.00) + -75.824794298 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.877673363 Eh DE= 9.812408e-04 + --- Energy gap subspaces: Ext-Act = -0.485 Act-Int = 0.279 + N(occ)= 1.99898 1.95596 1.24972 0.75782 0.03752 + ||g|| = 5.304930e-02 Max(G)= -1.790109e-02 Rot=31,5 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.091452132 Max(X)(2,1) = -0.047442413 + --- SFit(Active Orbitals) + +MACRO-ITERATION 7: + --- Inactive Energy E0 = -63.10306978 Eh +CI-ITERATION 0: + -75.842060922 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -76.002931899 0.000000000000 ( 0.00) + -75.825026593 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.878020084 Eh DE= -3.467213e-04 + --- Energy gap subspaces: Ext-Act = -0.481 Act-Int = 0.299 + N(occ)= 1.99877 1.95567 1.24972 0.75746 0.03838 + ||g|| = 5.059463e-02 Max(G)= -1.721793e-02 Rot=31,5 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.076662386 Max(X)(18,6) = 0.027977956 + --- SFit(Active Orbitals) + +MACRO-ITERATION 8: + --- Inactive Energy E0 = -63.23055233 Eh +CI-ITERATION 0: + -75.842058286 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -76.003091907 0.000000000000 ( 0.00) + -75.825081078 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.878072389 Eh DE= -5.230478e-05 + --- Energy gap subspaces: Ext-Act = -0.492 Act-Int = 0.401 + N(occ)= 1.99883 1.95558 1.24972 0.75684 0.03903 + ||g|| = 4.798993e-02 Max(G)= -1.651251e-02 Rot=31,5 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.081346340 Max(X)(20,6) = -0.031547075 + --- SFit(Active Orbitals) + +MACRO-ITERATION 9: + --- Inactive Energy E0 = -62.36757864 Eh +CI-ITERATION 0: + -75.843272982 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -76.004427570 0.000000000000 ( 0.00) + -75.825356131 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.879082416 Eh DE= -1.010027e-03 + --- Energy gap subspaces: Ext-Act = -0.456 Act-Int = -0.329 + N(occ)= 1.99771 1.95476 1.24976 0.75480 0.04298 + ||g|| = 5.267407e-02 Max(G)= -2.021830e-02 Rot=31,5 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.256554585 Max(X)(2,1) = 0.237925246 + --- SFit(Active Orbitals) + +MACRO-ITERATION 10: + --- Inactive Energy E0 = -62.26445382 Eh +CI-ITERATION 0: + -75.843515015 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -76.004567835 0.000000000000 ( 0.00) + -75.825386136 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.879246000 Eh DE= -1.635842e-04 + --- Energy gap subspaces: Ext-Act = -0.457 Act-Int = -0.431 + N(occ)= 1.99730 1.95464 1.24976 0.75374 0.04456 + ||g|| = 5.497181e-02 Max(G)= -2.070197e-02 Rot=31,5 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.308689060 Max(X)(2,1) = 0.289514185 + --- SFit(Active Orbitals) + --- Failed to constrain active orbitals due to rotations: + Rot( 2, 1) with OVL=0.814442 + --- SFit: squared overlap of the active orbitals QMAT=C*CT + 0 1 2 3 4 + 0 0.336338 0.029735 0.000000 -0.011852 0.010273 + 1 0.029735 0.998380 -0.000000 0.002028 0.005125 + 2 0.000000 -0.000000 0.999994 0.000000 -0.000000 + 3 -0.011852 0.002028 0.000000 0.977010 -0.055269 + 4 0.010273 0.005125 -0.000000 -0.055269 0.809971 + + --- Warning: Active Space composition changed by more than 50% in this iteration. + Maybe it will fix itself: Final composition should be checked + +MACRO-ITERATION 11: + --- Inactive Energy E0 = -63.52644897 Eh +CI-ITERATION 0: + -75.845121547 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -76.005196672 0.000000000000 ( 0.00) + -75.827326707 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.880691618 Eh DE= -1.445618e-03 + --- Energy gap subspaces: Ext-Act = -0.521 Act-Int = 0.633 + N(occ)= 1.99011 1.95456 1.24977 0.74375 0.06181 + ||g|| = 6.681786e-02 Max(G)= -2.376411e-02 Rot=34,5 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.354865713 Max(X)(2,1) = -0.284230179 + --- SFit(Active Orbitals) + +MACRO-ITERATION 12: + --- Inactive Energy E0 = -63.38651632 Eh +CI-ITERATION 0: + -75.848779411 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -76.008254814 0.000000000000 ( 0.00) + -75.830851382 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.884166255 Eh DE= -3.474637e-03 + --- Energy gap subspaces: Ext-Act = -0.529 Act-Int = 0.503 + N(occ)= 1.98549 1.95565 1.24975 0.74372 0.06538 + ||g|| = 7.274008e-02 Max(G)= -2.879938e-02 Rot=34,5 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.225587537 Max(X)(2,1) = -0.154340072 + --- SFit(Active Orbitals) + +MACRO-ITERATION 13: + --- Inactive Energy E0 = -63.47500925 Eh +CI-ITERATION 0: + -75.847513978 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -76.006825834 0.000000000000 ( 0.00) + -75.829553102 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.882851723 Eh DE= 1.314532e-03 + --- Energy gap subspaces: Ext-Act = -0.533 Act-Int = 0.577 + N(occ)= 1.98579 1.95579 1.24975 0.74438 0.06429 + ||g|| = 7.499178e-02 Max(G)= -2.902027e-02 Rot=34,5 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.295522882 Max(X)(2,1) = -0.219058173 + --- SFit(Active Orbitals) + +MACRO-ITERATION 14: + --- Inactive Energy E0 = -63.48257812 Eh +CI-ITERATION 0: + -75.847479648 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -76.006952479 0.000000000000 ( 0.00) + -75.829449619 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.882840348 Eh DE= 1.137421e-05 + --- Energy gap subspaces: Ext-Act = -0.527 Act-Int = 0.587 + N(occ)= 1.98681 1.95575 1.24975 0.74392 0.06377 + ||g|| = 6.062227e-02 Max(G)= -2.250811e-02 Rot=34,5 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.290295017 Max(X)(2,1) = -0.222878911 + --- SFit(Active Orbitals) + +MACRO-ITERATION 15: + --- Inactive Energy E0 = -63.50748605 Eh +CI-ITERATION 0: + -75.843678713 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -76.003545110 0.000000000000 ( 0.00) + -75.826669371 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.879392977 Eh DE= 3.447372e-03 + --- Energy gap subspaces: Ext-Act = -0.550 Act-Int = 0.612 + N(occ)= 1.99642 1.95326 1.24977 0.74365 0.05691 + ||g|| = 7.966757e-02 Max(G)= -2.716295e-02 Rot=34,5 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.236860153 Max(X)(2,1) = -0.204009933 + --- SFit(Active Orbitals) + +MACRO-ITERATION 16: + --- Inactive Energy E0 = -63.46067510 Eh +CI-ITERATION 0: + -75.844752119 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -76.004276048 0.000000000000 ( 0.00) + -75.827525180 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.880326367 Eh DE= -9.333899e-04 + --- Energy gap subspaces: Ext-Act = -0.535 Act-Int = 0.567 + N(occ)= 1.99482 1.95355 1.24977 0.74386 0.05801 + ||g|| = 7.322766e-02 Max(G)= -2.444906e-02 Rot=34,5 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.229861441 Max(X)(2,1) = -0.191050542 + --- SFit(Active Orbitals) + +MACRO-ITERATION 17: + --- Inactive Energy E0 = -63.43821215 Eh +CI-ITERATION 0: + -75.842652798 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -76.003721301 0.000000000000 ( 0.00) + -75.825800631 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.878706882 Eh DE= 1.619485e-03 + --- Energy gap subspaces: Ext-Act = -0.546 Act-Int = 0.553 + N(occ)= 1.99818 1.95341 1.24975 0.74585 0.05282 + ||g|| = 7.777213e-02 Max(G)= 2.566114e-02 Rot=25,5 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.229735734 Max(X)(2,1) = -0.200913860 + --- SFit(Active Orbitals) + +MACRO-ITERATION 18: + --- Inactive Energy E0 = -63.49097351 Eh +CI-ITERATION 0: + -75.842987326 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -76.003501703 0.000000000000 ( 0.00) + -75.826201739 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.878919524 Eh DE= -2.126417e-04 + --- Energy gap subspaces: Ext-Act = -0.564 Act-Int = 0.605 + N(occ)= 1.99811 1.95370 1.24975 0.74502 0.05342 + ||g|| = 7.362688e-02 Max(G)= 2.529687e-02 Rot=25,5 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.142802777 Max(X)(2,1) = -0.107554907 + --- SFit(Active Orbitals) + --- Failed to constrain active orbitals due to rotations: + Rot( 6, 18) with OVL=0.375541 + --- SFit: squared overlap of the active orbitals QMAT=C*CT + 0 1 2 3 4 + 0 0.672514 -0.044836 -0.000000 0.000942 -0.003352 + 1 -0.044836 0.993527 -0.000000 0.004069 0.012225 + 2 -0.000000 -0.000000 0.999993 -0.000000 -0.000000 + 3 0.000942 0.004069 -0.000000 0.947289 -0.166590 + 4 -0.003352 0.012225 -0.000000 -0.166590 0.451305 + + --- Warning: Active Space composition changed by more than 50% in this iteration. + Maybe it will fix itself: Final composition should be checked + +MACRO-ITERATION 19: + --- Inactive Energy E0 = -62.70475327 Eh +CI-ITERATION 0: + -75.849520182 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -76.009845270 0.000000000000 ( 0.00) + -75.830693355 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.884894747 Eh DE= -5.975223e-03 + --- Energy gap subspaces: Ext-Act = -0.496 Act-Int = -0.044 + N(occ)= 1.98665 1.95661 1.24972 0.74434 0.06268 + ||g|| = 6.266936e-02 Max(G)= -2.729481e-02 Rot=34,5 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.157197380 Max(X)(2,1) = 0.111441017 + --- SFit(Active Orbitals) + +MACRO-ITERATION 20: + --- Inactive Energy E0 = -62.23670979 Eh +CI-ITERATION 0: + -75.843913707 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -76.001808061 0.000000000000 ( 0.00) + -75.824404450 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.878509981 Eh DE= 6.384766e-03 + --- Energy gap subspaces: Ext-Act = -0.552 Act-Int = -0.478 + N(occ)= 1.99082 1.95736 1.24970 0.74414 0.05798 + ||g|| = 9.298048e-02 Max(G)= -3.943890e-02 Rot=34,5 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.427702144 Max(X)(2,1) = 0.372523947 + --- SFit(Active Orbitals) + +MACRO-ITERATION 21: + --- Inactive Energy E0 = -62.21387598 Eh +CI-ITERATION 0: + -75.843061104 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -76.000703998 0.000000000000 ( 0.00) + -75.823499583 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.877581447 Eh DE= 9.285343e-04 + --- Energy gap subspaces: Ext-Act = -0.557 Act-Int = -0.503 + N(occ)= 1.99133 1.95730 1.24970 0.74446 0.05722 + ||g|| = 9.958779e-02 Max(G)= -4.138886e-02 Rot=34,5 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.453775207 Max(X)(2,1) = 0.393010719 + --- SFit(Active Orbitals) + +MACRO-ITERATION 22: + --- Inactive Energy E0 = -62.08681876 Eh +CI-ITERATION 0: + -75.842162829 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.998346433 0.000000000000 ( 0.00) + -75.822535344 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.876301859 Eh DE= 1.279588e-03 + --- Energy gap subspaces: Ext-Act = -0.590 Act-Int = -0.643 + N(occ)= 1.99352 1.95671 1.24971 0.73888 0.06117 + ||g|| = 7.201783e-02 Max(G)= 2.677704e-02 Rot=6,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.646467698 Max(X)(2,1) = 0.596857734 + --- SFit(Active Orbitals) + --- Failed to constrain active orbitals due to rotations: + Rot( 2, 1) with OVL=0.658843 + Rot( 6, 18) with OVL=0.423027 + --- SFit: squared overlap of the active orbitals QMAT=C*CT + 0 1 2 3 4 + 0 0.565690 -0.074367 0.000000 0.001192 -0.004799 + 1 -0.074367 0.986720 0.000000 0.005146 0.015771 + 2 0.000000 0.000000 0.999994 -0.000000 -0.000000 + 3 0.001192 0.005146 -0.000000 0.940539 -0.187332 + 4 -0.004799 0.015771 -0.000000 -0.187332 0.356237 + + --- Warning: Active Space composition changed by more than 50% in this iteration. + Maybe it will fix itself: Final composition should be checked + +MACRO-ITERATION 23: + --- Inactive Energy E0 = -62.88036395 Eh +CI-ITERATION 0: + -75.844195909 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -76.004606671 0.000000000000 ( 0.00) + -75.826705767 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.879926064 Eh DE= -3.624205e-03 + --- Energy gap subspaces: Ext-Act = -0.500 Act-Int = 0.112 + N(occ)= 1.99766 1.95488 1.24974 0.75171 0.04601 + ||g|| = 4.410852e-02 Max(G)= -1.400282e-02 Rot=31,5 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.123591666 Max(X)(2,1) = 0.088933767 + --- SFit(Active Orbitals) + +MACRO-ITERATION 24: + --- Inactive Energy E0 = -63.26627951 Eh +CI-ITERATION 0: + -75.845820029 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -76.006245436 0.000000000000 ( 0.00) + -75.827613156 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.881374662 Eh DE= -1.448598e-03 + --- Energy gap subspaces: Ext-Act = -0.553 Act-Int = 0.414 + N(occ)= 1.99497 1.95444 1.24976 0.74297 0.05786 + ||g|| = 4.880468e-02 Max(G)= 1.756639e-02 Rot=34,5 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.134501693 Max(X)(18,6) = -0.066640025 + --- SFit(Active Orbitals) + +MACRO-ITERATION 25: + --- Inactive Energy E0 = -63.21288226 Eh +CI-ITERATION 0: + -75.848549691 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -76.008757142 0.000000000000 ( 0.00) + -75.830036148 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.883973168 Eh DE= -2.598506e-03 + --- Energy gap subspaces: Ext-Act = -0.561 Act-Int = 0.369 + N(occ)= 1.99091 1.95421 1.24975 0.73864 0.06649 + ||g|| = 3.426883e-02 Max(G)= -1.139339e-02 Rot=34,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.152786166 Max(X)(18,6) = -0.071322558 + --- SFit(Active Orbitals) + +MACRO-ITERATION 26: + --- Inactive Energy E0 = -63.03344586 Eh +CI-ITERATION 0: + -75.848739344 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -76.008669314 0.000000000000 ( 0.00) + -75.830398747 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.884136688 Eh DE= -1.635195e-04 + --- Energy gap subspaces: Ext-Act = -0.543 Act-Int = 0.228 + N(occ)= 1.99132 1.95421 1.24975 0.74039 0.06432 + ||g|| = 2.772634e-02 Max(G)= -7.772131e-03 Rot=34,3 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.141196334 Max(X)(18,6) = 0.071090708 + --- SFit(Active Orbitals) + +MACRO-ITERATION 27: + --- Inactive Energy E0 = -62.96495271 Eh +CI-ITERATION 0: + -75.851361763 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -76.011471303 0.000000000000 ( 0.00) + -75.832464853 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.886664921 Eh DE= -2.528233e-03 + --- Energy gap subspaces: Ext-Act = -0.567 Act-Int = 0.174 + N(occ)= 1.98676 1.95546 1.24973 0.73605 0.07201 + ||g|| = 2.919096e-02 Max(G)= -7.917278e-03 Rot=34,3 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.136616221 Max(X)(18,6) = 0.067099437 + --- SFit(Active Orbitals) + +MACRO-ITERATION 28: + --- Inactive Energy E0 = -62.80444371 Eh +CI-ITERATION 0: + -75.850433774 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -76.009960502 0.000000000000 ( 0.00) + -75.831736188 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.885641059 Eh DE= 1.023861e-03 + --- Energy gap subspaces: Ext-Act = -0.560 Act-Int = 0.043 + N(occ)= 1.98906 1.95485 1.24974 0.73821 0.06814 + ||g|| = 3.126900e-02 Max(G)= -8.457028e-03 Rot=34,3 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.154096023 Max(X)(2,1) = 0.091839321 + --- SFit(Active Orbitals) + --- Failed to constrain active orbitals due to rotations: + Rot( 6, 18) with OVL=0.273664 + --- SFit: squared overlap of the active orbitals QMAT=C*CT + 0 1 2 3 4 + 0 0.991588 0.002577 0.000000 -0.001007 -0.001672 + 1 0.002577 0.998868 -0.000000 0.003895 0.010925 + 2 0.000000 -0.000000 0.999999 -0.000000 -0.000000 + 3 -0.001007 0.003895 -0.000000 0.952426 -0.138251 + 4 -0.001672 0.010925 -0.000000 -0.138251 0.567764 + + --- Warning: Active Space composition changed by more than 50% in this iteration. + Maybe it will fix itself: Final composition should be checked + +MACRO-ITERATION 29: + --- Inactive Energy E0 = -62.64630168 Eh +CI-ITERATION 0: + -75.842165853 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -76.002468813 0.000000000000 ( 0.00) + -75.825454342 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.878063716 Eh DE= 7.577344e-03 + --- Energy gap subspaces: Ext-Act = -0.598 Act-Int = -0.090 + N(occ)= 1.99874 1.95482 1.24976 0.74586 0.05083 + ||g|| = 9.738804e-02 Max(G)= -4.212830e-02 Rot=40,5 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.250104433 Max(X)(2,1) = -0.216197112 + --- SFit(Active Orbitals) + +MACRO-ITERATION 30: + --- Inactive Energy E0 = -62.92529179 Eh +CI-ITERATION 0: + -75.840953436 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -76.002239668 0.000000000000 ( 0.00) + -75.824391438 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.877134494 Eh DE= 9.292211e-04 + --- Energy gap subspaces: Ext-Act = -0.605 Act-Int = 0.142 + N(occ)= 1.99877 1.95519 1.24975 0.74627 0.05002 + ||g|| = 1.103829e-01 Max(G)= -4.281332e-02 Rot=40,5 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.307895120 Max(X)(2,1) = -0.269738855 + --- SFit(Active Orbitals) + +MACRO-ITERATION 31: + --- Inactive Energy E0 = -62.99818456 Eh +CI-ITERATION 0: + -75.841603274 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -76.002694395 0.000000000000 ( 0.00) + -75.825030055 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.877732750 Eh DE= -5.982551e-04 + --- Energy gap subspaces: Ext-Act = -0.595 Act-Int = 0.200 + N(occ)= 1.99862 1.95481 1.24975 0.74651 0.05031 + ||g|| = 1.006748e-01 Max(G)= -3.926025e-02 Rot=40,5 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.238005950 Max(X)(2,1) = -0.196062948 + --- SFit(Active Orbitals) + +MACRO-ITERATION 32: + --- Inactive Energy E0 = -62.67211704 Eh +CI-ITERATION 0: + -75.837371656 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -76.000231385 0.000000000000 ( 0.00) + -75.820523092 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.873874447 Eh DE= 3.858302e-03 + --- Energy gap subspaces: Ext-Act = -0.653 Act-Int = -0.068 + N(occ)= 1.99887 1.95671 1.24973 0.74396 0.05072 + ||g|| = 1.623824e-01 Max(G)= 5.875769e-02 Rot=25,5 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.658922148 Max(X)(2,1) = -0.614879012 + --- SFit(Active Orbitals) + +MACRO-ITERATION 33: + --- Inactive Energy E0 = -63.11689583 Eh +CI-ITERATION 0: + -75.841004616 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -76.002108167 0.000000000000 ( 0.00) + -75.824587938 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.877176334 Eh DE= -3.301887e-03 + --- Energy gap subspaces: Ext-Act = -0.619 Act-Int = 0.294 + N(occ)= 1.99873 1.95520 1.24973 0.74494 0.05139 + ||g|| = 1.056064e-01 Max(G)= 3.858204e-02 Rot=25,5 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.204879425 Max(X)(2,1) = -0.138317110 + --- SFit(Active Orbitals) + +MACRO-ITERATION 34: + --- Inactive Energy E0 = -62.58000065 Eh +CI-ITERATION 0: + -75.842309954 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -76.002657814 0.000000000000 ( 0.00) + -75.825560803 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.878209631 Eh DE= -1.033297e-03 + --- Energy gap subspaces: Ext-Act = -0.576 Act-Int = -0.147 + N(occ)= 1.99876 1.95472 1.24976 0.74659 0.05016 + ||g|| = 9.263583e-02 Max(G)= -3.862552e-02 Rot=40,5 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.220569011 Max(X)(2,1) = -0.181902928 + --- SFit(Active Orbitals) + +MACRO-ITERATION 35: + --- Inactive Energy E0 = -62.16471350 Eh +CI-ITERATION 0: + -75.838608374 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -76.000716862 0.000000000000 ( 0.00) + -75.821587329 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.874880235 Eh DE= 3.329396e-03 + --- Energy gap subspaces: Ext-Act = -0.584 Act-Int = -0.549 + N(occ)= 1.99902 1.95626 1.24976 0.74698 0.04797 + ||g|| = 1.454215e-01 Max(G)= 5.673759e-02 Rot=25,5 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.405976830 Max(X)(2,1) = -0.351757612 + --- SFit(Active Orbitals) + +MACRO-ITERATION 36: + --- Inactive Energy E0 = -62.13336470 Eh +CI-ITERATION 0: + -75.836503283 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.999639323 0.000000000000 ( 0.00) + -75.819256242 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.872975533 Eh DE= 1.904702e-03 + --- Energy gap subspaces: Ext-Act = -0.611 Act-Int = -0.585 + N(occ)= 1.99901 1.95712 1.24975 0.74564 0.04847 + ||g|| = 1.695704e-01 Max(G)= 6.639820e-02 Rot=25,5 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.456721631 Max(X)(2,1) = -0.385985587 + --- SFit(Active Orbitals) + --- Failed to constrain active orbitals due to rotations: + Rot( 6, 18) with OVL=0.329366 + --- SFit: squared overlap of the active orbitals QMAT=C*CT + 0 1 2 3 4 + 0 0.974397 0.006464 0.000000 -0.001498 -0.001519 + 1 0.006464 0.997953 -0.000000 0.004917 0.013490 + 2 0.000000 -0.000000 0.999998 -0.000000 -0.000000 + 3 -0.001498 0.004917 -0.000000 0.938953 -0.175691 + 4 -0.001519 0.013490 -0.000000 -0.175691 0.462433 + + --- Warning: Active Space composition changed by more than 50% in this iteration. + Maybe it will fix itself: Final composition should be checked + +MACRO-ITERATION 37: + --- Inactive Energy E0 = -62.27323301 Eh +CI-ITERATION 0: + -75.847161065 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -76.006599534 0.000000000000 ( 0.00) + -75.828365698 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.882321841 Eh DE= -9.346308e-03 + --- Energy gap subspaces: Ext-Act = -0.511 Act-Int = -0.432 + N(occ)= 1.99338 1.95448 1.24975 0.74385 0.05854 + ||g|| = 4.330950e-02 Max(G)= -1.256826e-02 Rot=27,5 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.275775485 Max(X)(2,1) = 0.258569158 + --- SFit(Active Orbitals) + +MACRO-ITERATION 38: + --- Inactive Energy E0 = -62.17290895 Eh +CI-ITERATION 0: + -75.843880379 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -76.001341868 0.000000000000 ( 0.00) + -75.824211798 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.878328606 Eh DE= 3.993235e-03 + --- Energy gap subspaces: Ext-Act = -0.625 Act-Int = -0.543 + N(occ)= 1.99160 1.95632 1.24969 0.73397 0.06843 + ||g|| = 8.485307e-02 Max(G)= -2.796899e-02 Rot=34,5 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.481209419 Max(X)(2,1) = 0.439205787 + --- SFit(Active Orbitals) + +MACRO-ITERATION 39: + --- Inactive Energy E0 = -62.43970720 Eh +CI-ITERATION 0: + -75.849545546 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -76.008674409 0.000000000000 ( 0.00) + -75.830766573 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.884633019 Eh DE= -6.304413e-03 + --- Energy gap subspaces: Ext-Act = -0.574 Act-Int = -0.274 + N(occ)= 1.98947 1.95480 1.24973 0.73640 0.06960 + ||g|| = 3.761813e-02 Max(G)= -1.450238e-02 Rot=34,5 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.192822587 Max(X)(2,1) = 0.180228272 + --- SFit(Active Orbitals) + +MACRO-ITERATION 40: + --- Inactive Energy E0 = -62.35852203 Eh +CI-ITERATION 0: + -75.847605703 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -76.006874951 0.000000000000 ( 0.00) + -75.829259177 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.882836383 Eh DE= 1.796635e-03 + --- Energy gap subspaces: Ext-Act = -0.519 Act-Int = -0.351 + N(occ)= 1.99394 1.95331 1.24976 0.74089 0.06210 + ||g|| = 3.092918e-02 Max(G)= -7.302943e-03 Rot=33,2 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.184987341 Max(X)(2,1) = 0.164228674 + --- SFit(Active Orbitals) + +MACRO-ITERATION 41: + --- Inactive Energy E0 = -62.24678678 Eh +CI-ITERATION 0: + -75.847308065 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -76.006166240 0.000000000000 ( 0.00) + -75.828910055 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.882423106 Eh DE= 4.132769e-04 + --- Energy gap subspaces: Ext-Act = -0.523 Act-Int = -0.464 + N(occ)= 1.99423 1.95322 1.24977 0.74067 0.06211 + ||g|| = 3.516361e-02 Max(G)= 1.032479e-02 Rot=34,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.223662683 Max(X)(2,1) = 0.210316161 + --- SFit(Active Orbitals) + +MACRO-ITERATION 42: + --- Inactive Energy E0 = -62.40594334 Eh +CI-ITERATION 0: + -75.848529977 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -76.007406878 0.000000000000 ( 0.00) + -75.830124263 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.883647774 Eh DE= -1.224668e-03 + --- Energy gap subspaces: Ext-Act = -0.546 Act-Int = -0.306 + N(occ)= 1.99278 1.95327 1.24976 0.73649 0.06770 + ||g|| = 2.353545e-02 Max(G)= -6.443151e-03 Rot=27,2 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.176676894 Max(X)(2,1) = 0.157333915 + --- SFit(Active Orbitals) + +MACRO-ITERATION 43: + --- Inactive Energy E0 = -62.22501752 Eh +CI-ITERATION 0: + -75.847427929 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -76.006103637 0.000000000000 ( 0.00) + -75.829007067 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.882491640 Eh DE= 1.156134e-03 + --- Energy gap subspaces: Ext-Act = -0.552 Act-Int = -0.486 + N(occ)= 1.99450 1.95295 1.24977 0.73983 0.06295 + ||g|| = 2.561593e-02 Max(G)= 6.840441e-03 Rot=27,3 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.187280300 Max(X)(2,1) = 0.177533918 + --- SFit(Active Orbitals) + +MACRO-ITERATION 44: + --- Inactive Energy E0 = -62.17914632 Eh +CI-ITERATION 0: + -75.847297636 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -76.005903465 0.000000000000 ( 0.00) + -75.828804441 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.882325795 Eh DE= 1.658458e-04 + --- Energy gap subspaces: Ext-Act = -0.563 Act-Int = -0.534 + N(occ)= 1.99470 1.95292 1.24977 0.73920 0.06340 + ||g|| = 2.443976e-02 Max(G)= -7.387847e-03 Rot=31,5 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.211538732 Max(X)(2,1) = 0.204769294 + --- SFit(Active Orbitals) + +MACRO-ITERATION 45: + --- Inactive Energy E0 = -62.19828619 Eh +CI-ITERATION 0: + -75.847336450 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -76.005896991 0.000000000000 ( 0.00) + -75.828980247 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.882387535 Eh DE= -6.173996e-05 + --- Energy gap subspaces: Ext-Act = -0.562 Act-Int = -0.514 + N(occ)= 1.99498 1.95275 1.24978 0.73907 0.06343 + ||g|| = 2.215425e-02 Max(G)= -6.004841e-03 Rot=31,5 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.190376235 Max(X)(2,1) = 0.181919396 + --- SFit(Active Orbitals) + +MACRO-ITERATION 46: + --- Inactive Energy E0 = -62.15781307 Eh +CI-ITERATION 0: + -75.847262008 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -76.005784485 0.000000000000 ( 0.00) + -75.828681242 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.882247436 Eh DE= 1.400987e-04 + --- Energy gap subspaces: Ext-Act = -0.572 Act-Int = -0.558 + N(occ)= 1.99473 1.95299 1.24977 0.73859 0.06391 + ||g|| = 2.500496e-02 Max(G)= -9.019693e-03 Rot=31,5 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.221066930 Max(X)(2,1) = 0.215710523 + --- SFit(Active Orbitals) + +MACRO-ITERATION 47: + --- Inactive Energy E0 = -62.13824436 Eh +CI-ITERATION 0: + -75.847262924 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -76.005440633 0.000000000000 ( 0.00) + -75.828909788 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.882219067 Eh DE= 2.836856e-05 + --- Energy gap subspaces: Ext-Act = -0.589 Act-Int = -0.579 + N(occ)= 1.99537 1.95267 1.24978 0.73718 0.06500 + ||g|| = 1.881355e-02 Max(G)= -5.969921e-03 Rot=31,5 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.194947146 Max(X)(2,1) = 0.190620817 + --- SFit(Active Orbitals) + +MACRO-ITERATION 48: + --- Inactive Energy E0 = -62.09919989 Eh +CI-ITERATION 0: + -75.846939197 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -76.005175991 0.000000000000 ( 0.00) + -75.828488448 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.881885708 Eh DE= 3.333588e-04 + --- Energy gap subspaces: Ext-Act = -0.592 Act-Int = -0.626 + N(occ)= 1.99555 1.95255 1.24978 0.73743 0.06469 + ||g|| = 2.059651e-02 Max(G)= -7.213244e-03 Rot=31,5 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.228794665 Max(X)(2,1) = 0.224325468 + --- SFit(Active Orbitals) + +MACRO-ITERATION 49: + --- Inactive Energy E0 = -62.05532742 Eh +CI-ITERATION 0: + -75.846292576 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -76.004882911 0.000000000000 ( 0.00) + -75.827692406 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.881290117 Eh DE= 5.955910e-04 + --- Energy gap subspaces: Ext-Act = -0.631 Act-Int = -0.675 + N(occ)= 1.99645 1.95179 1.24980 0.73373 0.06824 + ||g|| = 3.219103e-02 Max(G)= 9.736028e-03 Rot=6,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.249556544 Max(X)(2,1) = 0.240473384 + --- SFit(Active Orbitals) + +MACRO-ITERATION 50: + --- Inactive Energy E0 = -62.09778830 Eh +CI-ITERATION 0: + -75.846666580 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -76.005458209 0.000000000000 ( 0.00) + -75.828330309 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.881780420 Eh DE= -4.903024e-04 + --- Energy gap subspaces: Ext-Act = -0.614 Act-Int = -0.624 + N(occ)= 1.99682 1.95181 1.24980 0.73364 0.06794 + ||g|| = 2.284613e-02 Max(G)= 9.878924e-03 Rot=34,5 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.121581090 Max(X)(2,1) = 0.109371811 + --- SFit(Active Orbitals) + +MACRO-ITERATION 51: + --- Inactive Energy E0 = -62.05500408 Eh +CI-ITERATION 0: + -75.846492093 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -76.005220080 0.000000000000 ( 0.00) + -75.828245549 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.881612454 Eh DE= 1.679661e-04 + --- Energy gap subspaces: Ext-Act = -0.651 Act-Int = -0.672 + N(occ)= 1.99721 1.95138 1.24981 0.73243 0.06918 + ||g|| = 1.827006e-02 Max(G)= 6.853637e-03 Rot=40,5 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.090096511 Max(X)(2,1) = 0.082750734 + --- SFit(Active Orbitals) + +MACRO-ITERATION 52: + --- Inactive Energy E0 = -62.05830655 Eh +CI-ITERATION 0: + -75.846482455 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -76.004734107 0.000000000000 ( 0.00) + -75.828333161 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.881508045 Eh DE= 1.044091e-04 + --- Energy gap subspaces: Ext-Act = -0.685 Act-Int = -0.663 + N(occ)= 1.99739 1.95134 1.24982 0.73281 0.06865 + ||g|| = 1.299635e-02 Max(G)= 4.954043e-03 Rot=40,5 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.056832551 Max(X)(2,1) = 0.050596411 + --- SFit(Active Orbitals) + +MACRO-ITERATION 53: + --- Inactive Energy E0 = -62.08230285 Eh +CI-ITERATION 0: + -75.846417469 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -76.004673162 0.000000000000 ( 0.00) + -75.828242091 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.881437548 Eh DE= 7.049684e-05 + --- Energy gap subspaces: Ext-Act = -0.694 Act-Int = -0.625 + N(occ)= 1.99747 1.95132 1.24982 0.73294 0.06846 + ||g|| = 1.262114e-02 Max(G)= 5.531799e-03 Rot=40,5 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.059874273 Max(X)(2,1) = 0.054839641 + --- SFit(Active Orbitals) + +MACRO-ITERATION 54: + --- Inactive Energy E0 = -62.08444375 Eh +CI-ITERATION 0: + -75.846409268 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -76.004719303 0.000000000000 ( 0.00) + -75.828231418 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.881442314 Eh DE= -4.766631e-06 + --- Energy gap subspaces: Ext-Act = -0.689 Act-Int = -0.622 + N(occ)= 1.99747 1.95128 1.24982 0.73304 0.06839 + ||g|| = 1.208366e-02 Max(G)= 5.424101e-03 Rot=40,5 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.062719314 Max(X)(2,1) = 0.059089513 + --- SFit(Active Orbitals) + +MACRO-ITERATION 55: + --- Inactive Energy E0 = -62.24609344 Eh +CI-ITERATION 0: + -75.846220982 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -76.004405130 0.000000000000 ( 0.00) + -75.828052759 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.881224963 Eh DE= 2.173513e-04 + --- Energy gap subspaces: Ext-Act = -0.730 Act-Int = -0.389 + N(occ)= 1.99757 1.95147 1.24983 0.73324 0.06789 + ||g|| = 1.073280e-02 Max(G)= -2.976707e-03 Rot=40,5 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.041462199 Max(X)(2,1) = 0.016141335 + --- SFit(Active Orbitals) + +MACRO-ITERATION 56: + --- Inactive Energy E0 = -62.70301586 Eh +CI-ITERATION 0: + -75.845750987 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -76.004210032 0.000000000000 ( 0.00) + -75.827474263 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.880796567 Eh DE= 4.283961e-04 + --- Energy gap subspaces: Ext-Act = -0.785 Act-Int = 0.122 + N(occ)= 1.99705 1.95225 1.24982 0.73214 0.06874 + ||g|| = 1.799157e-02 Max(G)= 5.059663e-03 Rot=25,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.080746236 Max(X)(2,1) = 0.058486058 + --- SFit(Active Orbitals) + +MACRO-ITERATION 57: + --- Inactive Energy E0 = -62.68281348 Eh +CI-ITERATION 0: + -75.845769011 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -76.004215666 0.000000000000 ( 0.00) + -75.827499477 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.880813291 Eh DE= -1.672434e-05 + --- Energy gap subspaces: Ext-Act = -0.783 Act-Int = 0.104 + N(occ)= 1.99710 1.95219 1.24982 0.73215 0.06875 + ||g|| = 1.746086e-02 Max(G)= 4.945346e-03 Rot=25,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.080857731 Max(X)(2,1) = 0.059357615 + --- SFit(Active Orbitals) + +MACRO-ITERATION 58: + --- Inactive Energy E0 = -62.66015636 Eh +CI-ITERATION 0: + -75.845947796 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -76.004307871 0.000000000000 ( 0.00) + -75.827644213 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.880961919 Eh DE= -1.486275e-04 + --- Energy gap subspaces: Ext-Act = -0.776 Act-Int = 0.079 + N(occ)= 1.99695 1.95204 1.24982 0.73202 0.06917 + ||g|| = 1.271663e-02 Max(G)= -6.272759e-03 Rot=6,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.070898671 Max(X)(2,1) = 0.059454986 + --- SFit(Active Orbitals) + +MACRO-ITERATION 59: + --- Inactive Energy E0 = -62.55939302 Eh +CI-ITERATION 0: + -75.845919362 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -76.004259000 0.000000000000 ( 0.00) + -75.827637123 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.880933712 Eh DE= 2.820706e-05 + --- Energy gap subspaces: Ext-Act = -0.768 Act-Int = -0.017 + N(occ)= 1.99730 1.95183 1.24982 0.73230 0.06875 + ||g|| = 1.703194e-02 Max(G)= -4.540587e-03 Rot=6,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.081824041 Max(X)(2,1) = 0.066603127 + --- SFit(Active Orbitals) + +MACRO-ITERATION 60: + --- Inactive Energy E0 = -62.50924434 Eh +CI-ITERATION 0: + -75.846043325 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -76.004271762 0.000000000000 ( 0.00) + -75.827773189 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.881032900 Eh DE= -9.918828e-05 + --- Energy gap subspaces: Ext-Act = -0.757 Act-Int = -0.072 + N(occ)= 1.99733 1.95173 1.24982 0.73280 0.06831 + ||g|| = 1.172047e-02 Max(G)= -3.910975e-03 Rot=6,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.087082358 Max(X)(2,1) = 0.079856536 + --- SFit(Active Orbitals) + +MACRO-ITERATION 61: + --- Inactive Energy E0 = -62.52696778 Eh +CI-ITERATION 0: + -75.846012910 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -76.004155619 0.000000000000 ( 0.00) + -75.827765976 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.880986854 Eh DE= 4.604641e-05 + --- Energy gap subspaces: Ext-Act = -0.757 Act-Int = -0.056 + N(occ)= 1.99729 1.95206 1.24982 0.73342 0.06740 + ||g|| = 1.344687e-02 Max(G)= -7.530812e-03 Rot=6,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.058539352 Max(X)(2,1) = 0.036198229 + --- SFit(Active Orbitals) + +MACRO-ITERATION 62: + --- Inactive Energy E0 = -62.59669187 Eh +CI-ITERATION 0: + -75.845983813 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -76.004221526 0.000000000000 ( 0.00) + -75.827702377 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.880972882 Eh DE= 1.397138e-05 + --- Energy gap subspaces: Ext-Act = -0.769 Act-Int = 0.016 + N(occ)= 1.99708 1.95211 1.24982 0.73269 0.06830 + ||g|| = 1.337637e-02 Max(G)= -8.477571e-03 Rot=6,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.056967230 Max(X)(2,1) = 0.034656427 + --- SFit(Active Orbitals) + +MACRO-ITERATION 63: + --- Inactive Energy E0 = -62.49024725 Eh +CI-ITERATION 0: + -75.846035314 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -76.004160598 0.000000000000 ( 0.00) + -75.827797050 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.881007069 Eh DE= -3.418680e-05 + --- Energy gap subspaces: Ext-Act = -0.754 Act-Int = -0.095 + N(occ)= 1.99736 1.95202 1.24982 0.73339 0.06741 + ||g|| = 1.354185e-02 Max(G)= -6.777161e-03 Rot=6,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.053779300 Max(X)(2,1) = 0.024898647 + --- SFit(Active Orbitals) + +MACRO-ITERATION 64: + --- Inactive Energy E0 = -62.42332353 Eh +CI-ITERATION 0: + -75.846022345 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -76.004197833 0.000000000000 ( 0.00) + -75.827846600 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.881022281 Eh DE= -1.521153e-05 + --- Energy gap subspaces: Ext-Act = -0.736 Act-Int = -0.168 + N(occ)= 1.99763 1.95184 1.24982 0.73418 0.06653 + ||g|| = 1.225827e-02 Max(G)= -5.013020e-03 Rot=6,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.067860493 Max(X)(2,1) = 0.054260102 + --- SFit(Active Orbitals) + +MACRO-ITERATION 65: + --- Inactive Energy E0 = -62.43584281 Eh +CI-ITERATION 0: + -75.846072177 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -76.004230926 0.000000000000 ( 0.00) + -75.827862183 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.881059366 Eh DE= -3.708501e-05 + --- Energy gap subspaces: Ext-Act = -0.748 Act-Int = -0.153 + N(occ)= 1.99749 1.95171 1.24983 0.73354 0.06743 + ||g|| = 1.145982e-02 Max(G)= -3.208813e-03 Rot=27,5 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.086485869 Max(X)(2,1) = 0.078824090 + --- SFit(Active Orbitals) + +MACRO-ITERATION 66: + --- Inactive Energy E0 = -62.27504499 Eh +CI-ITERATION 0: + -75.846312294 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -76.004342823 0.000000000000 ( 0.00) + -75.828107645 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.881268764 Eh DE= -2.093983e-04 + --- Energy gap subspaces: Ext-Act = -0.742 Act-Int = -0.352 + N(occ)= 1.99736 1.95144 1.24983 0.73304 0.06833 + ||g|| = 6.464086e-03 Max(G)= -1.814825e-03 Rot=27,5 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.056004891 Max(X)(2,1) = 0.051173839 + --- SFit(Active Orbitals) + +MACRO-ITERATION 67: + --- Inactive Energy E0 = -62.22376849 Eh +CI-ITERATION 0: + -75.846393190 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -76.004402249 0.000000000000 ( 0.00) + -75.828177585 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.881341554 Eh DE= -7.278957e-05 + --- Energy gap subspaces: Ext-Act = -0.741 Act-Int = -0.422 + N(occ)= 1.99726 1.95133 1.24983 0.73219 0.06938 + ||g|| = 3.604360e-03 Max(G)= -9.975763e-04 Rot=40,6 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.025876070 Max(X)(2,1) = 0.023078961 + --- SFit(Active Orbitals) + +MACRO-ITERATION 68: + --- Inactive Energy E0 = -62.18020949 Eh +CI-ITERATION 0: + -75.846433898 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -76.004388683 0.000000000000 ( 0.00) + -75.828233030 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.881372377 Eh DE= -3.082345e-05 + --- Energy gap subspaces: Ext-Act = -0.738 Act-Int = -0.483 + N(occ)= 1.99723 1.95127 1.24983 0.73187 0.06980 + ||g|| = 3.548685e-03 Max(G)= -7.784824e-04 Rot=34,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.016659793 Max(X)(2,1) = 0.011161593 + --- SFit(Active Orbitals) + +MACRO-ITERATION 69: + --- Inactive Energy E0 = -62.25566566 Eh +CI-ITERATION 0: + -75.846338672 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -76.004408299 0.000000000000 ( 0.00) + -75.828081362 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.881291751 Eh DE= 8.062574e-05 + --- Energy gap subspaces: Ext-Act = -0.769 Act-Int = -0.380 + N(occ)= 1.99692 1.95130 1.24983 0.73026 0.07169 + ||g|| = 4.336289e-03 Max(G)= 1.197746e-03 Rot=27,5 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.022532429 Max(X)(25,6) = 0.007955641 + --- SFit(Active Orbitals) + +MACRO-ITERATION 70: + --- Inactive Energy E0 = -62.20448836 Eh +CI-ITERATION 0: + -75.846391705 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -76.004388503 0.000000000000 ( 0.00) + -75.828163387 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.881333825 Eh DE= -4.207369e-05 + --- Energy gap subspaces: Ext-Act = -0.755 Act-Int = -0.450 + N(occ)= 1.99705 1.95125 1.24983 0.73083 0.07104 + ||g|| = 4.088005e-03 Max(G)= 1.114884e-03 Rot=25,5 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.019618505 Max(X)(25,6) = 0.007621183 + --- SFit(Active Orbitals) + +MACRO-ITERATION 71: + --- Inactive Energy E0 = -62.43018152 Eh +CI-ITERATION 0: + -75.846244790 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -76.004511145 0.000000000000 ( 0.00) + -75.827921505 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.881230558 Eh DE= 1.032675e-04 + --- Energy gap subspaces: Ext-Act = -0.791 Act-Int = -0.163 + N(occ)= 1.99676 1.95160 1.24983 0.73036 0.07145 + ||g|| = 4.772598e-03 Max(G)= -1.172796e-03 Rot=33,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.028357135 Max(X)(2,1) = 0.025525735 + --- SFit(Active Orbitals) + +MACRO-ITERATION 72: + --- Inactive Energy E0 = -62.85134555 Eh +CI-ITERATION 0: + -75.845858599 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -76.004757776 0.000000000000 ( 0.00) + -75.827431225 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.880976550 Eh DE= 2.540078e-04 + --- Energy gap subspaces: Ext-Act = -0.846 Act-Int = 0.249 + N(occ)= 1.99587 1.95247 1.24982 0.72887 0.07297 + ||g|| = 1.086095e-02 Max(G)= 3.175341e-03 Rot=3,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.093281743 Max(X)(2,1) = 0.082479359 + --- SFit(Active Orbitals) + +MACRO-ITERATION 73: + --- Inactive Energy E0 = -62.88776841 Eh +CI-ITERATION 0: + -75.845784887 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -76.004682505 0.000000000000 ( 0.00) + -75.827362807 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.880903771 Eh DE= 7.277845e-05 + --- Energy gap subspaces: Ext-Act = -0.851 Act-Int = 0.279 + N(occ)= 1.99584 1.95257 1.24982 0.72888 0.07289 + ||g|| = 1.245119e-02 Max(G)= 3.885551e-03 Rot=3,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.110169525 Max(X)(2,1) = 0.097126318 + --- SFit(Active Orbitals) + +MACRO-ITERATION 74: + --- Inactive Energy E0 = -62.51183487 Eh +CI-ITERATION 0: + -75.846185189 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -76.004636918 0.000000000000 ( 0.00) + -75.827810493 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.881204447 Eh DE= -3.006760e-04 + --- Energy gap subspaces: Ext-Act = -0.805 Act-Int = -0.073 + N(occ)= 1.99650 1.95174 1.24983 0.72970 0.07223 + ||g|| = 4.510764e-03 Max(G)= -1.192358e-03 Rot=33,1 + ---- REACHED MAXIMUM NUMBER OF ITERATIONS ---- + --- FINALIZING ORBITALS --- + ---- DOING ONE FINAL ITERATION FOR PRINTING ---- + --- Canonicalize Internal Space + --- Canonicalize External Space + +MACRO-ITERATION 75: + --- Inactive Energy E0 = -62.51183487 Eh + --- All densities will be recomputed +CI-ITERATION 0: + -75.846185189 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -76.004636918 0.000000000000 ( 0.00) + -75.827810493 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.881204447 Eh DE= 1.477929e-12 + --- Energy gap subspaces: Ext-Act = -0.871 Act-Int = -0.081 + N(occ)= 1.99666 1.95233 1.24983 0.78959 0.01159 + ||g|| = 4.510764e-03 Max(G)= 1.596620e-03 Rot=27,1 + --- Checking final active space composition + --- Failed to constrain active orbitals due to rotations: + Rot( 2, 1) with OVL=0.966877 + Rot( 6, 27) with OVL=0.429183 + --- SFit: squared overlap of the active orbitals QMAT=C*CT + 0 1 2 3 4 + 0 0.040966 -0.118009 -0.000000 -0.011691 0.007155 + 1 -0.118009 0.982143 -0.000000 0.006580 0.021569 + 2 -0.000000 -0.000000 0.999873 -0.000000 -0.000000 + 3 -0.011691 0.006580 -0.000000 0.895805 -0.201337 + 4 0.007155 0.021569 -0.000000 -0.201337 0.478443 + + --- Warning: Active space composition changed by more than 50% compared to guess. + This might have occured for a number of reasons e.g + * NR/AugHess found negative eigenvalues and left the local basin + * active space includes barely correlated orbitals with occupations close to 0.0 or 2.0 + * active space misses important orbitals + * invalid or linear dependent RI basis sets + + Check the final orbitals and restart after re-rotating the orbitals. + Alternatively, retry with modified convergence settings: + * Check the design of the calculation + * Start with a better/different guess + * SuperCI_PT (default): Use smaller MaxRot. Current value = 0.200 + (Levelshift/FreezeIE/FreezeAct/GradScaling do not apply to SuperCI_PT!) + + * Try a different orbstep/switchstep. + + * NR/SOSCF: Delay switchstep with a smaller value of switchconv. Current value= 0.030 + * SuperCI/DIIS/NR: Use larger levelshifts (e.g. 2). Default = a minimum of 0.600 + * SuperCI/DIIS/NR: Tighten freezeIE. Default = 0.950 + * SuperCI/DIIS/NR: Reduce the stepsize with gradscaling. Default= 1.0 (no scaling) + + + +The convergence criteria have NOT been met; however the solution may be close enough + ... we will continue anyways +-------------- +CASSCF RESULTS +-------------- + +Final CASSCF energy : -75.881204447 Eh -2064.8325 eV + + +--------------------------------------------- +CAS-SCF STATES FOR BLOCK 0 MULT= 3 NROOTS= 1 +--------------------------------------------- + +ROOT 0: E= -75.8461851886 Eh + 0.98308 [ 34]: 22110 + 0.01018 [ 29]: 21120 + + +--------------------------------------------- +CAS-SCF STATES FOR BLOCK 1 MULT= 1 NROOTS= 2 +--------------------------------------------- + +ROOT 0: E= -76.0046369183 Eh + 0.89274 [ 44]: 22200 + 0.08236 [ 38]: 21210 + 0.01369 [ 31]: 20220 + 0.00368 [ 37]: 21201 +ROOT 1: E= -75.8278104935 Eh 4.812 eV 38808.9 cm**-1 + 0.97259 [ 43]: 22110 + 0.01937 [ 36]: 21120 + 0.00256 [ 27]: 20112 + + +----------------------------- +SA-CASSCF TRANSITION ENERGIES +------------------------------ + +LOWEST ROOT (ROOT 0 ,MULT 1) = -76.004636918 Eh -2068.191 eV + +STATE ROOT MULT DE/a.u. DE/eV DE/cm**-1 + 1: 0 3 0.158452 4.312 34776.1 + 2: 1 1 0.176826 4.812 38808.9 + + +-------------- +DENSITY MATRIX +-------------- + + 0 1 2 3 4 + 0 1.996658 -0.000000 0.000000 -0.000000 0.000000 + 1 -0.000000 1.952329 0.000000 0.000000 -0.000000 + 2 0.000000 0.000000 1.249829 0.000000 0.000000 + 3 -0.000000 0.000000 0.000000 0.789591 0.000000 + 4 0.000000 -0.000000 0.000000 0.000000 0.011592 +Trace of the electron density: 6.000000 +Extracting Spin-Density from 2-RDM (MULT=3) ... done +Extracting Spin-Density from 2-RDM (MULT=1) ... done + +------------------- +SPIN-DENSITY MATRIX +------------------- + + 0 1 2 3 4 + 0 0.000233 0.000144 0.000000 0.003006 -0.000112 + 1 0.000144 0.005320 0.000000 0.050390 -0.006106 + 2 0.000000 0.000000 0.499822 0.000000 0.000000 + 3 0.003006 0.050390 0.000000 0.493876 -0.005476 + 4 -0.000112 -0.006106 0.000000 -0.005476 0.000748 +Trace of the spin density: 1.000000 + +----------------- +ENERGY COMPONENTS +----------------- + +One electron energy : -120.406981802 Eh -3276.4405 eV +Two electron energy : 36.172042570 Eh 984.2913 eV +Nuclear repulsion energy : 8.353734785 Eh 227.3167 eV + ---------------- + -75.881204447 + +Kinetic energy : 76.015553847 Eh 2068.4884 eV +Potential energy : -151.896758294 Eh -4133.3209 eV +Virial ratio : -1.998232606 + ---------------- + -75.881204447 + +Core energy : -62.511834874 Eh -1701.0335 eV + + +---------------------------- +LOEWDIN REDUCED ACTIVE MOs +---------------------------- + + 0 1 2 3 4 5 + -20.68189 -1.03811 -1.11954 -0.64740 -0.38278 -0.00730 + 2.00000 2.00000 1.99666 1.95233 1.24983 0.78959 + -------- -------- -------- -------- -------- -------- + 0 O s 99.2 10.8 58.3 0.3 0.0 9.3 + 0 O pz 0.0 0.0 0.0 0.0 90.7 0.0 + 0 O px 0.0 0.2 0.4 74.4 0.0 17.1 + 0 O py 0.0 51.2 21.1 0.0 0.0 0.4 + 1 H s 0.0 0.3 4.5 16.1 0.0 46.0 + 1 H px 0.1 0.5 5.2 1.5 0.0 14.2 + 2 H s 0.1 30.4 2.1 0.2 0.0 6.4 + 2 H pz 0.0 0.0 0.0 0.0 7.1 0.0 + 2 H px 0.0 0.0 0.0 6.8 0.0 0.9 + 2 H py 0.6 3.7 8.1 0.0 0.0 0.6 + + 6 7 8 9 10 11 + 0.92513 0.05395 0.12136 0.17590 0.17724 0.23471 + 0.01159 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 O s 16.8 0.3 16.0 0.0 9.4 5.9 + 0 O pz 0.0 0.0 0.0 92.8 0.0 0.0 + 0 O px 52.8 1.5 2.9 0.0 13.9 41.3 + 0 O py 2.9 10.8 0.3 0.0 51.2 23.4 + 0 O dx2y2 2.4 0.0 0.3 0.0 0.5 5.1 + 1 H s 8.7 9.1 68.2 0.0 4.4 6.6 + 2 H s 5.8 72.2 9.8 0.0 8.8 3.9 + 2 H px 6.9 0.1 0.9 0.0 0.0 5.5 + 2 H py 1.7 4.4 0.5 0.0 6.8 2.0 + + +------------------------------------------------------------- + Forming the transition density ... done in 0.0 sec +------------------------------------------------------------- +Memory for address arrays ... done +Make address arrays ... done +Memory for buffers ... done +Setting up spin-function prototypes ... (MAXOPEN=4) 2 4 6 done +Trivial cases - DOMO's ... done ( 0.0 MB) +Number of open shells ... 2 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Number of open shells ... 4 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Coupling container construction done +Memory for address arrays ... done +Make address arrays ... done +Memory for buffers ... done +Setting up spin-function prototypes ... (MAXOPEN=4) 0 2 4 6 done +Trivial cases - DOMO's ... done ( 0.0 MB) +Number of open shells ... 0 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Number of open shells ... 2 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Number of open shells ... 4 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Coupling container construction done + +-------------- +CASSCF TIMINGS +-------------- + +Total time ... 62.7 sec +Sum of individual times ... 61.3 sec ( 97.8%) + +Calculation of AO operators + F(Core) operator ... 0.4 sec ( 0.6%) + G(Act) operator ... 1.0 sec ( 1.6%) +Calculation of MO transformed quantities + J(MO) operators ... 36.9 sec ( 58.8%) + AO->MO one electron integrals ... 0.0 sec ( 0.0%) +Configuration interaction steps + CI-setup phase ... 0.2 sec ( 0.3%) + CI-solution phase ... 21.9 sec ( 34.9%) + Generation of densities ... 0.1 sec ( 0.2%) +Orbital improvement steps + Orbital gradient ... 0.1 sec ( 0.1%) + O(1) converger ... 0.7 sec ( 1.1%) +CPCM steps + Total CPCM time ... 0.1 sec ( 0.1%) +Properties ... 0.0 sec ( 0.0%) + SOC integral calculation ... 0.0 sec ( 0.0%) + SSC RMEs (incl. integrals) ... 0.0 sec ( 0.0%) + SOC RMEs ... 0.0 sec ( 0.0%) + +Maximum memory used throughout the entire CASSCF-calculation: 39.6 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +------------------------------------------------------------------------------ + ORCA PROPERTY INTEGRAL CALCULATIONS +------------------------------------------------------------------------------ + +GBWName ... ho-h_cas_aDZ_scanSA.gbw +Number of atoms ... 3 +Number of basis functions ... 47 +Max core memory ... 2000 MB + +Dipole integrals ... YES +Quadrupole integrals ... NO +Linear momentum integrals ... NO +Angular momentum integrals ... YES +Higher moments length integrals ... NO +Higher moments velocity integrals ... NO +Kinetic energy integrals ... NO +GIAO right hand sides ... NO +GIAO dipole derivative integrals ... NO +SOC integrals ... NO +EPR diamagnetic integrals (GIAO) ... NO +EPR gauge integrals ... NO +Field gradient integrals ... NO ( 0 nuclei) +Spin-dipole/Fermi contact integrals ... NO ( 0 nuclei) +Contact density integrals ... NO ( 0 nuclei) +Nucleus-orbit integrals ... NO ( 0 nuclei) +Geometric perturbations ... NO ( 3 nuclei) + +Choice of electric origin ... Center of mass +Position of electric origin ... ( -0.5099, -1.2797, -0.0080) +Choice of magnetic origin ... GIAO +Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) + +Calculating integrals ... Electric Dipole (Length) done ( 0.0 sec) +Calculating integrals ... Angular Momentum (ElOri) done ( 0.0 sec) + +Property integrals calculated in 0.0 sec + +Maximum memory used throughout the entire PROPINT-calculation: 3.7 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + ORCA-CASSCF +------------------------------------------------------------------------------- + +Setting up the integral package ... done + + +========================================== +CASSCF UV, CD spectra and dipole moments +========================================== + +---------------------------------------------------------------------------------------------------- + ABSORPTION SPECTRUM VIA TRANSITION ELECTRIC DIPOLE MOMENTS +---------------------------------------------------------------------------------------------------- + Transition Energy Energy Wavelength fosc(D2) D2 DX DY DZ + (eV) (cm-1) (nm) (au**2) (au) (au) (au) +---------------------------------------------------------------------------------------------------- + 0-1A -> 1-1A 4.811692 38808.9 257.7 0.001728863 0.01467 -0.00000 0.00000 0.12110 + +------------------------------------------------------------------------------------------ + CD SPECTRUM VIA TRANSITION ELECTRIC DIPOLE MOMENTS +------------------------------------------------------------------------------------------ + Transition Energy Energy Wavelength R MX MY MZ + (eV) (cm-1) (nm) (1e40*cgs) (au) (au) (au) +------------------------------------------------------------------------------------------ + 0-1A -> 1-1A 4.811692 38808.9 257.7 -0.00000 0.03829 0.28362 0.00000 +Calculating Transition_Moments ... + +-------------- +CASSCF TIMINGS +-------------- + +Total time ... 0.4 sec +Sum of individual times ... 0.2 sec ( 44.9%) + +Calculation of AO operators +Calculation of MO transformed quantities +Configuration interaction steps + CI-setup phase ... 0.2 sec ( 44.9%) +Orbital improvement steps + +Maximum memory used throughout the entire CASSCF-calculation: 39.6 MB + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -75.881204447245 (Wavefunction not fully converged!) +------------------------- -------------------- + + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) +Two-electron gradient (SHARK) ... done ( 0.0 sec) + +WARNING: THERE ARE 3 CONSTRAINED CARTESIAN COORDINATES + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 O : 0.029259144 0.071253832 0.000000000 + 2 H : -0.029986047 0.006059282 0.000000000 + 3 H : 0.000726902 -0.077313115 0.000000000 + +Difference to translation invariance: + : -0.0000000000 0.0000000000 0.0000000000 + +Difference to rotation invariance: + : -0.0000000000 0.0000000000 0.0001571014 + +Norm of the Cartesian gradient ... 0.1133442993 +RMS gradient ... 0.0377814331 +MAX gradient ... 0.0773131148 + +------- +TIMINGS +------- + +Total SCF gradient time .... 0.037 sec + +Densities .... 0.002 sec ( 5.2%) +One electron gradient .... 0.004 sec ( 11.3%) +Two electron gradient .... 0.019 sec ( 52.1%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 16.3 MB +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (2022 redundants) done +Validating the new internal coordinates .... (2022 redundants) done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 3 +Number of internal coordinates .... 3 +Current Energy .... -75.881204447 Eh +Current gradient norm .... 0.113344299 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.200 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.718932178 +Lowest eigenvalues of augmented Hessian: + -0.029601186 0.031667585 0.531429039 +Length of the computed step .... 0.966823086 +Warning: the length of the step is outside the trust region - taking restricted step instead +The input lambda is .... 0.001066 + iter: 5 x= -0.005522 g=14461.907588 f(x)= 36.556402 + iter: 10 x= -0.053491 g= 34.692254 f(x)= 0.615807 + iter: 15 x= -0.150939 g= 0.553010 f(x)= 0.001538 +The output lambda is .... -0.151018 (19 iterations) +The final length of the internal step .... 0.200000000 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.1154700538 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0515255671 RMS(Int)= 0.1156404791 +Imposing constraints: + Iter 0: RMS(Cart)= 0.0000000001 RMS(Int)= 0.0000000000 +CONVERGED +done +Storing new coordinates .... done +The predicted energy change is .... -0.006082065 +Previously predicted energy change .... -0.002220978 +Actually observed energy change .... -0.004612039 +Ratio of predicted to observed change .... 2.076580328 +New trust radius .... 0.133333333 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0046120387 0.0000050000 NO + RMS gradient 0.0176767342 0.0001000000 NO + MAX gradient 0.0306039796 0.0003000000 NO + RMS step 0.1154700538 0.0020000000 NO + MAX step 0.1999070738 0.0040000000 NO + ........................................................ + Max(Bonds) 0.1058 Max(Angles) 0.35 + Max(Dihed) 0.00 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(H 1,O 0) 1.2672 -0.030604 0.1058 1.3730 + 2. B(H 2,O 0) 0.9000 -0.077295 0.0000 0.9000 C + 3. A(H 1,O 0,H 2) 102.99 0.000893 -0.35 102.65 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 4.484 %) +Internal coordinates : 0.000 s ( 0.238 %) +B/P matrices and projection : 0.000 s ( 1.739 %) +Hessian update/contruction : 0.004 s (65.593 %) +Making the step : 0.000 s ( 3.093 %) +Converting the step to Cartesian: 0.000 s ( 1.537 %) +Storing new data : 0.001 s (10.048 %) +Checking convergence : 0.000 s ( 0.128 %) +Final printing : 0.001 s (13.067 %) +Total time : 0.005 s + +Time for energy+gradient : 71.722 s +Time for complete geometry iter : 73.036 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 6 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + O -0.377540 -0.698983 -0.004254 + H 0.960966 -1.004823 -0.004254 + H -0.373994 0.201010 -0.004254 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 O 8.0000 0 15.999 -0.713447 -1.320886 -0.008039 + 1 H 1.0000 0 1.008 1.815962 -1.898841 -0.008039 + 2 H 1.0000 0 1.008 -0.706746 0.379854 -0.008039 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + H 1 0 0 1.373002809790 0.00000000 0.00000000 + H 1 2 0 0.899999999721 102.64501448 0.00000000 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + H 1 0 0 2.594599291608 0.00000000 0.00000000 + H 1 2 0 1.700753520002 102.64501448 0.00000000 + + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021, v3 2022-2024 +------------------------------------------------------------------------------ + + +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 3 +Number of basis functions ... 47 +Number of shells ... 25 +Maximum angular momentum ... 2 +Integral batch strategy ... SHARK/LIBINT Hybrid +RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) +Printlevel ... 1 +Contraction scheme used ... PARTIAL GENERAL contraction +Prescreening option ... SCHWARTZ + Thresh ... 2.500e-11 + Tcut ... 2.500e-12 + Tpresel ... 2.500e-12 +Coulomb Range Separation ... NOT USED +Exchange Range Separation ... NOT USED +Multipole approximations ... NOT USED +Finite Nucleus Model ... NOT USED +CABS basis ... NOT available +Auxiliary Coulomb fitting basis ... NOT available +Auxiliary J/K fitting basis ... NOT available +Auxiliary Correlation fitting basis ... NOT available +Auxiliary 'external' fitting basis ... NOT available + +Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 25 +Save PGC pre-screening integrals ... done ( 0.0 sec) Dimension = 25 +Calculate PGC overlap integrals ... done ( 0.0 sec) Dimension = 19 +Calculating pre-screening integrals (ORCA) ... done ( 0.1 sec) Dimension = 19 +Check shell pair data ... done ( 0.0 sec) +Shell pair information +Shell pair cut-off parameter TPreSel ... 2.5e-12 +Total number of shell pairs ... 325 +Shell pairs after pre-screening ... 325 +Total number of primitive shell pairs ... 505 +Primitive shell pairs kept ... 493 + la=0 lb=0: 136 shell pairs + la=1 lb=0: 112 shell pairs + la=1 lb=1: 28 shell pairs + la=2 lb=0: 32 shell pairs + la=2 lb=1: 14 shell pairs + la=2 lb=2: 3 shell pairs + +Calculating one electron integrals ... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 8.081287242374 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 2.699e-03 +Time for diagonalization ... 0.001 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.001 sec +Total time needed ... 0.005 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit +Diffuse basis detected: some atoms will have their outermost + angular grid increased by 1. + +Total number of grid points ... 13571 +Total number of batches ... 213 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4524 + +--------------------- +SHARK GRID GENERATION +--------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit +Diffuse basis detected: some atoms will have their outermost + angular grid increased by 1. +Steep s-basis detected: some atoms will have their radial + grid points doubled. + +Total number of grid points ... 20125 +Total number of batches ... 316 +Average number of points per batch ... 63 +Average number of grid points per atom ... 6708 +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 0.3 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 11.4 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +Occupation numbers will be reassigned to an Aufbau configuration + **** ENERGY FILE WAS UPDATED (ho-h_cas_aDZ_scanSA.en.tmp) **** +Finished Guess after 0.3 sec +Maximum memory used throughout the entire GUESS-calculation: 3.6 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + ORCA-CASSCF +------------------------------------------------------------------------------- + +Setting up the integral package ... Building the CAS space ... done (35 configurations for Mult=3) +Building the CAS space ... done (45 configurations for Mult=1) + +SYSTEM-SPECIFIC SETTINGS: +Number of active electrons ... 6 +Number of active orbitals ... 5 +Total number of electrons ... 10 +Total number of orbitals ... 41 + +Determined orbital ranges: + Internal 0 - 1 ( 2 orbitals) + Active 2 - 6 ( 5 orbitals) + External 7 - 40 ( 34 orbitals) +Number of rotation parameters ... 248 + +CI-STEP: +CI strategy ... General CI +Number of multiplicity blocks ... 2 +BLOCK 0 WEIGHT= 0.5000 + Multiplicity ... 3 + #(Configurations) ... 35 + #(CSFs) ... 45 + #(Roots) ... 1 + ROOT=0 WEIGHT= 0.500000 + +BLOCK 1 WEIGHT= 0.5000 + Multiplicity ... 1 + #(Configurations) ... 45 + #(CSFs) ... 50 + #(Roots) ... 2 + ROOT=0 WEIGHT= 0.250000 + ROOT=1 WEIGHT= 0.250000 + + PrintLevel ... 1 + N(GuessMat) ... 2048 + MaxDim(CI) ... 10 + MaxIter(CI) ... 64 + Energy Tolerance CI ... 2.50e-09 + Residual Tolerance CI ... 2.50e-09 + Shift(CI) ... 1.00e-04 + +INTEGRAL-TRANSFORMATION-STEP: + Algorithm ... EXACT + +ORBITAL-IMPROVEMENT-STEP: + Algorithm ... SuperCI(PT) + Default Parametrization ... CAYLEY + Act-Act rotations ... depends on algorithm used + + Note: SuperCI(PT) will ignore FreezeIE, FreezeAct and FreezeGrad. In general Default settings are encouraged. + In conjunction with ShiftUp, ShiftDn or GradScaling the performance of SuperCI(PT) is less optimal. + + MaxRot ... 2.00e-01 + Max. no of vectors (DIIS) ... 15 + DThresh (cut-off) metric ... 1.00e-06 + Switch step at gradient ... 3.00e-02 + Switch step at iteration ... 50 + Switch step to ... SuperCI(PT) + +SCF-SETTINGS: + Incremental ... on + RIJCOSX approximation ... off + RI-JK approximation ... off + AO integral handling ... DIRECT + Integral Neglect Thresh ... 2.50e-11 + Primitive cutoff TCut ... 2.50e-12 + Energy convergence tolerance ... 2.50e-08 + Orbital gradient convergence ... 2.50e-04 + Max. number of iterations ... 75 + + +FINAL ORBITALS: + Active Orbitals ... natural + Internal Orbitals ... canonical + External Orbitals ... canonical + +------------------ +CAS-SCF ITERATIONS +------------------ + + +MACRO-ITERATION 1: + --- Inactive Energy E0 = -62.65919345 Eh +CI-ITERATION 0: + -75.855072732 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.981571283 0.000000000000 ( 0.00) + -75.839282363 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + + <<<<<<<<<<<<<<<<<>>>>>>>>>>>>>>>>> + +BLOCK 0 MULT= 3 NROOTS= 1 +ROOT 0: E= -75.8550727323 Eh + 0.97976 [ 34]: 22110 + 0.01356 [ 29]: 21120 + +BLOCK 1 MULT= 1 NROOTS= 2 +ROOT 0: E= -75.9815712834 Eh + 0.85148 [ 44]: 22200 + 0.11851 [ 38]: 21210 + 0.01972 [ 31]: 20220 + 0.00339 [ 37]: 21201 +ROOT 1: E= -75.8392823632 Eh 3.872 eV 31228.8 cm**-1 + 0.96619 [ 43]: 22110 + 0.02503 [ 36]: 21120 + 0.00260 [ 27]: 20112 + + <<<<<<<<<<<<<<<<<>>>>>>>>>>>>>>>>> + + E(CAS)= -75.882749778 Eh DE= 0.000000e+00 + --- Energy gap subspaces: Ext-Act = -0.876 Act-Int = -0.072 + N(occ)= 1.99658 1.93719 1.24982 0.80505 0.01135 + ||g|| = 3.003894e-01 Max(G)= 2.527705e-01 Rot=5,0 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.069502669 Max(X)(2,1) = 0.044228782 + --- SFit(Active Orbitals) + +MACRO-ITERATION 2: + --- Inactive Energy E0 = -62.60633834 Eh +CI-ITERATION 0: + -75.858588394 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.985280246 0.000000000000 ( 0.00) + -75.842547269 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.886251075 Eh DE= -3.501298e-03 + --- Energy gap subspaces: Ext-Act = -0.886 Act-Int = -0.131 + N(occ)= 1.99667 1.93639 1.24982 0.80582 0.01129 + ||g|| = 4.411616e-02 Max(G)= -1.621156e-02 Rot=5,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.039222639 Max(X)(8,6) = -0.019028673 + --- SFit(Active Orbitals) + +MACRO-ITERATION 3: + --- Inactive Energy E0 = -62.61971546 Eh +CI-ITERATION 0: + -75.858980203 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.986301867 0.000000000000 ( 0.00) + -75.842744184 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.886751614 Eh DE= -5.005389e-04 + --- Energy gap subspaces: Ext-Act = -0.900 Act-Int = -0.118 + N(occ)= 1.99658 1.93588 1.24982 0.80638 0.01133 + ||g|| = 2.181193e-02 Max(G)= -7.787497e-03 Rot=5,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.028865779 Max(X)(8,6) = -0.013338499 + --- SFit(Active Orbitals) + +MACRO-ITERATION 4: + --- Inactive Energy E0 = -62.64261097 Eh +CI-ITERATION 0: + -75.858983682 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.987677878 0.000000000000 ( 0.00) + -75.842615500 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.887065186 Eh DE= -3.135713e-04 + --- Energy gap subspaces: Ext-Act = -0.926 Act-Int = -0.094 + N(occ)= 1.99637 1.93525 1.24982 0.80713 0.01142 + ||g|| = 6.288918e-03 Max(G)= 2.638471e-03 Rot=21,5 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.019824080 Max(X)(2,1) = -0.015136365 + --- SFit(Active Orbitals) + +MACRO-ITERATION 5: + --- Inactive Energy E0 = -62.67641912 Eh +CI-ITERATION 0: + -75.858878517 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.988141051 0.000000000000 ( 0.00) + -75.842540603 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.887109672 Eh DE= -4.448628e-05 + --- Energy gap subspaces: Ext-Act = -0.940 Act-Int = -0.058 + N(occ)= 1.99620 1.93510 1.24982 0.80741 0.01146 + ||g|| = 7.038498e-03 Max(G)= 2.289679e-03 Rot=34,3 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.011488027 Max(X)(2,1) = -0.006734474 + --- SFit(Active Orbitals) + +MACRO-ITERATION 6: + --- Inactive Energy E0 = -62.68861919 Eh +CI-ITERATION 0: + -75.858850644 0.000000000000 ( 0.01) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.988268255 0.000000000000 ( 0.00) + -75.842513454 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.887120749 Eh DE= -1.107730e-05 + --- Energy gap subspaces: Ext-Act = -0.944 Act-Int = -0.045 + N(occ)= 1.99613 1.93509 1.24982 0.80748 0.01148 + ||g|| = 4.922801e-03 Max(G)= -1.724517e-03 Rot=5,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.011363887 Max(X)(2,1) = -0.007326621 + --- SFit(Active Orbitals) + +MACRO-ITERATION 7: + --- Inactive Energy E0 = -62.68362351 Eh +CI-ITERATION 0: + -75.858848851 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.988264375 0.000000000000 ( 0.00) + -75.842511084 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.887118290 Eh DE= 2.458763e-06 + --- Energy gap subspaces: Ext-Act = -0.943 Act-Int = -0.050 + N(occ)= 1.99615 1.93507 1.24982 0.80748 0.01148 + ||g|| = 4.770423e-03 Max(G)= -1.709521e-03 Rot=5,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.011155450 Max(X)(2,1) = -0.007060371 + --- SFit(Active Orbitals) + +MACRO-ITERATION 8: + --- Inactive Energy E0 = -62.55494857 Eh +CI-ITERATION 0: + -75.858864607 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.987956427 0.000000000000 ( 0.00) + -75.842573482 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.887064781 Eh DE= 5.350966e-05 + --- Energy gap subspaces: Ext-Act = -0.922 Act-Int = -0.189 + N(occ)= 1.99655 1.93474 1.24983 0.80737 0.01151 + ||g|| = 3.879031e-03 Max(G)= -1.183079e-03 Rot=8,0 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.009147993 Max(X)(9,6) = 0.003550809 + --- SFit(Active Orbitals) + +MACRO-ITERATION 9: + --- Inactive Energy E0 = -62.45220681 Eh +CI-ITERATION 0: + -75.858859635 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.987823123 0.000000000000 ( 0.00) + -75.842612734 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.887038782 Eh DE= 2.599879e-05 + --- Energy gap subspaces: Ext-Act = -0.907 Act-Int = -0.311 + N(occ)= 1.99676 1.93450 1.24983 0.80735 0.01157 + ||g|| = 2.664215e-03 Max(G)= -5.110002e-04 Rot=25,2 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.010742368 Max(X)(2,1) = 0.006574748 + --- SFit(Active Orbitals) + +MACRO-ITERATION 10: + --- Inactive Energy E0 = -62.43322603 Eh +CI-ITERATION 0: + -75.858875109 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.987775889 0.000000000000 ( 0.00) + -75.842630044 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.887039038 Eh DE= -2.557581e-07 + --- Energy gap subspaces: Ext-Act = -0.905 Act-Int = -0.335 + N(occ)= 1.99677 1.93451 1.24983 0.80733 0.01156 + ||g|| = 1.977715e-03 Max(G)= -4.444009e-04 Rot=21,5 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.005193866 Max(X)(28,6) = -0.002059543 + --- SFit(Active Orbitals) + +MACRO-ITERATION 11: + --- Inactive Energy E0 = -62.37302686 Eh +CI-ITERATION 0: + -75.858912352 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.987638394 0.000000000000 ( 0.00) + -75.842673660 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.887034189 Eh DE= 4.848506e-06 + --- Energy gap subspaces: Ext-Act = -0.893 Act-Int = -0.413 + N(occ)= 1.99687 1.93446 1.24983 0.80727 0.01157 + ||g|| = 1.023996e-03 Max(G)= -2.104017e-04 Rot=10,5 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.009228837 Max(X)(2,1) = 0.007886178 + --- SFit(Active Orbitals) + +MACRO-ITERATION 12: + --- Inactive Energy E0 = -62.37035231 Eh +CI-ITERATION 0: + -75.858926691 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.987612960 0.000000000000 ( 0.00) + -75.842677067 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.887035852 Eh DE= -1.663177e-06 + --- Energy gap subspaces: Ext-Act = -0.893 Act-Int = -0.417 + N(occ)= 1.99684 1.93451 1.24983 0.80727 0.01155 + ||g|| = 6.161060e-04 Max(G)= -1.776838e-04 Rot=25,3 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.002746325 Max(X)(2,1) = -0.002438697 + --- SFit(Active Orbitals) + +MACRO-ITERATION 13: + --- Inactive Energy E0 = -62.36233298 Eh +CI-ITERATION 0: + -75.858932688 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.987594028 0.000000000000 ( 0.00) + -75.842684130 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.887035883 Eh DE= -3.078236e-08 + --- Energy gap subspaces: Ext-Act = -0.890 Act-Int = -0.428 + N(occ)= 1.99686 1.93449 1.24983 0.80727 0.01155 + ||g|| = 1.810502e-04 Max(G)= 8.678924e-05 Rot=5,1 + ---- THE CAS-SCF GRADIENT HAS CONVERGED ---- + --- FINALIZING ORBITALS --- + ---- DOING ONE FINAL ITERATION FOR PRINTING ---- + --- Canonicalize Internal Space + --- Canonicalize External Space + +MACRO-ITERATION 14: + --- Inactive Energy E0 = -62.36233298 Eh + --- All densities will be recomputed +CI-ITERATION 0: + -75.858932688 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.987594028 0.000000000000 ( 0.00) + -75.842684130 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.887035883 Eh DE= 3.410605e-12 + --- Energy gap subspaces: Ext-Act = -0.890 Act-Int = -0.427 + N(occ)= 1.99696 1.93451 1.24983 0.80803 0.01068 + ||g|| = 1.810502e-04 Max(G)= 8.816870e-05 Rot=5,1 +-------------- +CASSCF RESULTS +-------------- + +Final CASSCF energy : -75.887035883 Eh -2064.9912 eV + + +--------------------------------------------- +CAS-SCF STATES FOR BLOCK 0 MULT= 3 NROOTS= 1 +--------------------------------------------- + +ROOT 0: E= -75.8589326876 Eh + 0.97942 [ 34]: 22110 + 0.01399 [ 29]: 21120 + + +--------------------------------------------- +CAS-SCF STATES FOR BLOCK 1 MULT= 1 NROOTS= 2 +--------------------------------------------- + +ROOT 0: E= -75.9875940275 Eh + 0.84220 [ 44]: 22200 + 0.12793 [ 38]: 21210 + 0.02165 [ 31]: 20220 +ROOT 1: E= -75.8426841299 Eh 3.943 eV 31804.0 cm**-1 + 0.96662 [ 43]: 22110 + 0.02600 [ 36]: 21120 + + +----------------------------- +SA-CASSCF TRANSITION ENERGIES +------------------------------ + +LOWEST ROOT (ROOT 0 ,MULT 1) = -75.987594028 Eh -2067.728 eV + +STATE ROOT MULT DE/a.u. DE/eV DE/cm**-1 + 1: 0 3 0.128661 3.501 28237.9 + 2: 1 1 0.144910 3.943 31804.0 + + +-------------- +DENSITY MATRIX +-------------- + + 0 1 2 3 4 + 0 1.996958 -0.000000 -0.000000 0.000000 0.000000 + 1 -0.000000 1.934507 -0.000000 -0.000000 -0.000000 + 2 -0.000000 -0.000000 1.249827 0.000000 0.000000 + 3 0.000000 -0.000000 0.000000 0.808027 -0.000000 + 4 0.000000 -0.000000 0.000000 -0.000000 0.010682 +Trace of the electron density: 6.000000 +Extracting Spin-Density from 2-RDM (MULT=3) ... done +Extracting Spin-Density from 2-RDM (MULT=1) ... done + +------------------- +SPIN-DENSITY MATRIX +------------------- + + 0 1 2 3 4 + 0 0.000211 -0.000295 -0.000000 -0.003391 -0.002828 + 1 -0.000295 0.007321 0.000000 0.059092 0.007992 + 2 -0.000000 0.000000 0.499753 -0.000000 -0.000000 + 3 -0.003391 0.059092 -0.000000 0.491972 0.005234 + 4 -0.002828 0.007992 -0.000000 0.005234 0.000743 +Trace of the spin density: 1.000000 + +----------------- +ENERGY COMPONENTS +----------------- + +One electron energy : -120.039948144 Eh -3266.4531 eV +Two electron energy : 36.071625018 Eh 981.5588 eV +Nuclear repulsion energy : 8.081287242 Eh 219.9030 eV + ---------------- + -75.887035883 + +Kinetic energy : 76.012156698 Eh 2068.3959 eV +Potential energy : -151.899192582 Eh -4133.3872 eV +Virial ratio : -1.998353937 + ---------------- + -75.887035883 + +Core energy : -62.362332982 Eh -1696.9654 eV + + +---------------------------- +LOEWDIN REDUCED ACTIVE MOs +---------------------------- + + 0 1 2 3 4 5 + -20.66339 -0.84437 -1.27130 -0.61138 -0.36618 -0.02506 + 2.00000 2.00000 1.99696 1.93451 1.24983 0.80803 + -------- -------- -------- -------- -------- -------- + 0 O s 99.2 0.9 69.6 0.1 0.0 7.4 + 0 O pz 0.0 0.0 0.0 0.0 91.1 0.0 + 0 O px 0.0 1.1 0.3 75.0 0.0 17.9 + 0 O py 0.0 66.6 5.5 0.5 0.0 0.6 + 1 H s 0.0 0.0 3.3 15.1 0.0 51.7 + 1 H px 0.1 0.0 5.0 1.1 0.0 11.4 + 2 H s 0.1 26.1 6.7 0.3 0.0 4.3 + 2 H pz 0.0 0.0 0.0 0.0 7.2 0.0 + 2 H px 0.0 0.1 0.1 7.0 0.0 0.9 + 2 H py 0.6 2.5 9.4 0.1 0.0 0.6 + + 6 7 8 9 10 11 + 0.94794 0.05784 0.10680 0.17544 0.18054 0.24049 + 0.01068 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 O s 19.7 0.5 9.6 7.4 0.0 7.8 + 0 O pz 0.0 0.0 0.0 0.0 92.8 0.0 + 0 O px 52.5 0.9 2.0 17.7 0.0 34.5 + 0 O py 1.2 8.8 0.8 52.8 0.0 27.7 + 0 O dx2y2 2.3 0.0 0.3 0.3 0.0 5.4 + 1 H s 5.0 7.1 77.5 3.5 0.0 5.0 + 2 H s 8.0 77.3 8.0 7.3 0.0 4.2 + 2 H px 7.7 0.2 0.7 0.2 0.0 4.8 + 2 H py 2.2 3.8 0.3 6.2 0.0 3.7 + + +------------------------------------------------------------- + Forming the transition density ... done in 0.0 sec +------------------------------------------------------------- +Memory for address arrays ... done +Make address arrays ... done +Memory for buffers ... done +Setting up spin-function prototypes ... (MAXOPEN=4) 2 4 6 done +Trivial cases - DOMO's ... done ( 0.0 MB) +Number of open shells ... 2 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Number of open shells ... 4 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Coupling container construction done +Memory for address arrays ... done +Make address arrays ... done +Memory for buffers ... done +Setting up spin-function prototypes ... (MAXOPEN=4) 0 2 4 6 done +Trivial cases - DOMO's ... done ( 0.0 MB) +Number of open shells ... 0 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Number of open shells ... 2 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Number of open shells ... 4 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Coupling container construction done + +-------------- +CASSCF TIMINGS +-------------- + +Total time ... 8.6 sec +Sum of individual times ... 8.0 sec ( 92.6%) + +Calculation of AO operators + F(Core) operator ... 0.1 sec ( 1.6%) + G(Act) operator ... 0.2 sec ( 2.0%) +Calculation of MO transformed quantities + J(MO) operators ... 3.4 sec ( 39.2%) + AO->MO one electron integrals ... 0.0 sec ( 0.0%) +Configuration interaction steps + CI-setup phase ... 0.2 sec ( 2.4%) + CI-solution phase ... 3.9 sec ( 44.8%) + Generation of densities ... 0.0 sec ( 0.3%) +Orbital improvement steps + Orbital gradient ... 0.0 sec ( 0.1%) + O(1) converger ... 0.2 sec ( 1.9%) +CPCM steps + Total CPCM time ... 0.0 sec ( 0.1%) +Properties ... 0.0 sec ( 0.1%) + SOC integral calculation ... 0.0 sec ( 0.0%) + SSC RMEs (incl. integrals) ... 0.0 sec ( 0.0%) + SOC RMEs ... 0.0 sec ( 0.0%) + +Maximum memory used throughout the entire CASSCF-calculation: 39.8 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +------------------------------------------------------------------------------ + ORCA PROPERTY INTEGRAL CALCULATIONS +------------------------------------------------------------------------------ + +GBWName ... ho-h_cas_aDZ_scanSA.gbw +Number of atoms ... 3 +Number of basis functions ... 47 +Max core memory ... 2000 MB + +Dipole integrals ... YES +Quadrupole integrals ... NO +Linear momentum integrals ... NO +Angular momentum integrals ... YES +Higher moments length integrals ... NO +Higher moments velocity integrals ... NO +Kinetic energy integrals ... NO +GIAO right hand sides ... NO +GIAO dipole derivative integrals ... NO +SOC integrals ... NO +EPR diamagnetic integrals (GIAO) ... NO +EPR gauge integrals ... NO +Field gradient integrals ... NO ( 0 nuclei) +Spin-dipole/Fermi contact integrals ... NO ( 0 nuclei) +Contact density integrals ... NO ( 0 nuclei) +Nucleus-orbit integrals ... NO ( 0 nuclei) +Geometric perturbations ... NO ( 3 nuclei) + +Choice of electric origin ... Center of mass +Position of electric origin ... ( -0.5715, -1.2581, -0.0080) +Choice of magnetic origin ... GIAO +Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) + +Calculating integrals ... Electric Dipole (Length) done ( 0.0 sec) +Calculating integrals ... Angular Momentum (ElOri) done ( 0.0 sec) + +Property integrals calculated in 0.0 sec + +Maximum memory used throughout the entire PROPINT-calculation: 3.7 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + ORCA-CASSCF +------------------------------------------------------------------------------- + +Setting up the integral package ... done + + +========================================== +CASSCF UV, CD spectra and dipole moments +========================================== + +---------------------------------------------------------------------------------------------------- + ABSORPTION SPECTRUM VIA TRANSITION ELECTRIC DIPOLE MOMENTS +---------------------------------------------------------------------------------------------------- + Transition Energy Energy Wavelength fosc(D2) D2 DX DY DZ + (eV) (cm-1) (nm) (au**2) (au) (au) (au) +---------------------------------------------------------------------------------------------------- + 0-1A -> 1-1A 3.943199 31804.0 314.4 0.000594552 0.00615 -0.00000 0.00000 0.07845 + +------------------------------------------------------------------------------------------ + CD SPECTRUM VIA TRANSITION ELECTRIC DIPOLE MOMENTS +------------------------------------------------------------------------------------------ + Transition Energy Energy Wavelength R MX MY MZ + (eV) (cm-1) (nm) (1e40*cgs) (au) (au) (au) +------------------------------------------------------------------------------------------ + 0-1A -> 1-1A 3.943199 31804.0 314.4 -0.00000 0.04878 0.32509 0.00000 +Calculating Transition_Moments ... + +-------------- +CASSCF TIMINGS +-------------- + +Total time ... 0.5 sec +Sum of individual times ... 0.2 sec ( 42.1%) + +Calculation of AO operators +Calculation of MO transformed quantities +Configuration interaction steps + CI-setup phase ... 0.2 sec ( 42.1%) +Orbital improvement steps + +Maximum memory used throughout the entire CASSCF-calculation: 39.8 MB + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -75.887035883182 +------------------------- -------------------- + + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) +Two-electron gradient (SHARK) ... done ( 0.0 sec) + +WARNING: THERE ARE 3 CONSTRAINED CARTESIAN COORDINATES + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 O : 0.027769535 0.071326995 0.000000000 + 2 H : -0.026244030 0.005198036 -0.000000000 + 3 H : -0.001525505 -0.076525031 0.000000000 + +Difference to translation invariance: + : 0.0000000000 0.0000000000 0.0000000000 + +Difference to rotation invariance: + : -0.0000000000 0.0000000000 0.0000617676 + +Norm of the Cartesian gradient ... 0.1115027515 +RMS gradient ... 0.0371675838 +MAX gradient ... 0.0765250312 + +------- +TIMINGS +------- + +Total SCF gradient time .... 0.038 sec + +Densities .... 0.001 sec ( 3.5%) +One electron gradient .... 0.005 sec ( 12.0%) +Two electron gradient .... 0.021 sec ( 53.7%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 16.5 MB +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (2022 redundants) done +Validating the new internal coordinates .... (2022 redundants) done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 3 +Number of internal coordinates .... 3 +Current Energy .... -75.887035883 Eh +Current gradient norm .... 0.111502752 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.133 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.816776350 +Lowest eigenvalues of augmented Hessian: + -0.018940386 0.037954409 0.533656651 +Length of the computed step .... 0.706379921 +Warning: the length of the step is outside the trust region - taking restricted step instead +The input lambda is .... 0.018016 + iter: 5 x= 0.011425 g=11086.193788 f(x)= 28.039562 + iter: 10 x= -0.037411 g= 26.051831 f(x)= 0.478151 + iter: 15 x= -0.180570 g= 0.220917 f(x)= 0.002846 +The output lambda is .... -0.182078 (19 iterations) +The final length of the internal step .... 0.133333333 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0769800359 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0340059795 RMS(Int)= 0.0770404067 +Imposing constraints: + Iter 0: RMS(Cart)= 0.0000000002 RMS(Int)= 0.0000000000 +CONVERGED +done +Storing new coordinates .... done +The predicted energy change is .... -0.003406387 +Previously predicted energy change .... -0.006082065 +Actually observed energy change .... -0.005831436 +Ratio of predicted to observed change .... 0.958792050 +New trust radius .... 0.200000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0058314359 0.0000050000 NO + RMS gradient 0.0154884174 0.0001000000 NO + MAX gradient 0.0267473641 0.0003000000 NO + RMS step 0.0769800359 0.0020000000 NO + MAX step 0.1331494470 0.0040000000 NO + ........................................................ + Max(Bonds) 0.0705 Max(Angles) 0.40 + Max(Dihed) 0.00 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(H 1,O 0) 1.3730 -0.026747 0.0705 1.4435 + 2. B(H 2,O 0) 0.9000 -0.076523 -0.0000 0.9000 C + 3. A(H 1,O 0,H 2) 102.65 0.002062 -0.40 102.24 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 7.366 %) +Internal coordinates : 0.000 s ( 1.529 %) +B/P matrices and projection : 0.000 s ( 2.840 %) +Hessian update/contruction : 0.001 s (46.286 %) +Making the step : 0.000 s ( 1.623 %) +Converting the step to Cartesian: 0.000 s ( 0.811 %) +Storing new data : 0.001 s (15.637 %) +Checking convergence : 0.000 s ( 0.250 %) +Final printing : 0.001 s (23.533 %) +Total time : 0.003 s + +Time for energy+gradient : 17.588 s +Time for complete geometry iter : 18.894 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 7 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + O -0.404052 -0.689979 -0.004254 + H 1.000546 -1.022677 -0.004254 + H -0.387061 0.209860 -0.004254 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 O 8.0000 0 15.999 -0.763548 -1.303872 -0.008039 + 1 H 1.0000 0 1.008 1.890758 -1.932579 -0.008039 + 2 H 1.0000 0 1.008 -0.731440 0.396579 -0.008039 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + H 1 0 0 1.443462462246 0.00000000 0.00000000 + H 1 2 0 0.899999999718 102.24393376 0.00000000 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + H 1 0 0 2.727748738240 0.00000000 0.00000000 + H 1 2 0 1.700753519997 102.24393376 0.00000000 + + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021, v3 2022-2024 +------------------------------------------------------------------------------ + + +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 3 +Number of basis functions ... 47 +Number of shells ... 25 +Maximum angular momentum ... 2 +Integral batch strategy ... SHARK/LIBINT Hybrid +RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) +Printlevel ... 1 +Contraction scheme used ... PARTIAL GENERAL contraction +Prescreening option ... SCHWARTZ + Thresh ... 2.500e-11 + Tcut ... 2.500e-12 + Tpresel ... 2.500e-12 +Coulomb Range Separation ... NOT USED +Exchange Range Separation ... NOT USED +Multipole approximations ... NOT USED +Finite Nucleus Model ... NOT USED +CABS basis ... NOT available +Auxiliary Coulomb fitting basis ... NOT available +Auxiliary J/K fitting basis ... NOT available +Auxiliary Correlation fitting basis ... NOT available +Auxiliary 'external' fitting basis ... NOT available + +Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 25 +Save PGC pre-screening integrals ... done ( 0.0 sec) Dimension = 25 +Calculate PGC overlap integrals ... done ( 0.0 sec) Dimension = 19 +Calculating pre-screening integrals (ORCA) ... done ( 0.1 sec) Dimension = 19 +Check shell pair data ... done ( 0.0 sec) +Shell pair information +Shell pair cut-off parameter TPreSel ... 2.5e-12 +Total number of shell pairs ... 325 +Shell pairs after pre-screening ... 325 +Total number of primitive shell pairs ... 505 +Primitive shell pairs kept ... 493 + la=0 lb=0: 136 shell pairs + la=1 lb=0: 112 shell pairs + la=1 lb=1: 28 shell pairs + la=2 lb=0: 32 shell pairs + la=2 lb=1: 14 shell pairs + la=2 lb=2: 3 shell pairs + +Calculating one electron integrals ... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 7.921741432742 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 2.709e-03 +Time for diagonalization ... 0.001 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.001 sec +Total time needed ... 0.005 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit +Diffuse basis detected: some atoms will have their outermost + angular grid increased by 1. + +Total number of grid points ... 13571 +Total number of batches ... 214 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4524 + +--------------------- +SHARK GRID GENERATION +--------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit +Diffuse basis detected: some atoms will have their outermost + angular grid increased by 1. +Steep s-basis detected: some atoms will have their radial + grid points doubled. + +Total number of grid points ... 20124 +Total number of batches ... 317 +Average number of points per batch ... 63 +Average number of grid points per atom ... 6708 +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 0.3 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 11.4 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +Occupation numbers will be reassigned to an Aufbau configuration + **** ENERGY FILE WAS UPDATED (ho-h_cas_aDZ_scanSA.en.tmp) **** +Finished Guess after 0.3 sec +Maximum memory used throughout the entire GUESS-calculation: 3.6 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + ORCA-CASSCF +------------------------------------------------------------------------------- + +Setting up the integral package ... Building the CAS space ... done (35 configurations for Mult=3) +Building the CAS space ... done (45 configurations for Mult=1) + +SYSTEM-SPECIFIC SETTINGS: +Number of active electrons ... 6 +Number of active orbitals ... 5 +Total number of electrons ... 10 +Total number of orbitals ... 41 + +Determined orbital ranges: + Internal 0 - 1 ( 2 orbitals) + Active 2 - 6 ( 5 orbitals) + External 7 - 40 ( 34 orbitals) +Number of rotation parameters ... 248 + +CI-STEP: +CI strategy ... General CI +Number of multiplicity blocks ... 2 +BLOCK 0 WEIGHT= 0.5000 + Multiplicity ... 3 + #(Configurations) ... 35 + #(CSFs) ... 45 + #(Roots) ... 1 + ROOT=0 WEIGHT= 0.500000 + +BLOCK 1 WEIGHT= 0.5000 + Multiplicity ... 1 + #(Configurations) ... 45 + #(CSFs) ... 50 + #(Roots) ... 2 + ROOT=0 WEIGHT= 0.250000 + ROOT=1 WEIGHT= 0.250000 + + PrintLevel ... 1 + N(GuessMat) ... 2048 + MaxDim(CI) ... 10 + MaxIter(CI) ... 64 + Energy Tolerance CI ... 2.50e-09 + Residual Tolerance CI ... 2.50e-09 + Shift(CI) ... 1.00e-04 + +INTEGRAL-TRANSFORMATION-STEP: + Algorithm ... EXACT + +ORBITAL-IMPROVEMENT-STEP: + Algorithm ... SuperCI(PT) + Default Parametrization ... CAYLEY + Act-Act rotations ... depends on algorithm used + + Note: SuperCI(PT) will ignore FreezeIE, FreezeAct and FreezeGrad. In general Default settings are encouraged. + In conjunction with ShiftUp, ShiftDn or GradScaling the performance of SuperCI(PT) is less optimal. + + MaxRot ... 2.00e-01 + Max. no of vectors (DIIS) ... 15 + DThresh (cut-off) metric ... 1.00e-06 + Switch step at gradient ... 3.00e-02 + Switch step at iteration ... 50 + Switch step to ... SuperCI(PT) + +SCF-SETTINGS: + Incremental ... on + RIJCOSX approximation ... off + RI-JK approximation ... off + AO integral handling ... DIRECT + Integral Neglect Thresh ... 2.50e-11 + Primitive cutoff TCut ... 2.50e-12 + Energy convergence tolerance ... 2.50e-08 + Orbital gradient convergence ... 2.50e-04 + Max. number of iterations ... 75 + + +FINAL ORBITALS: + Active Orbitals ... natural + Internal Orbitals ... canonical + External Orbitals ... canonical + +------------------ +CAS-SCF ITERATIONS +------------------ + + +MACRO-ITERATION 1: + --- Inactive Energy E0 = -62.45374030 Eh +CI-ITERATION 0: + -75.865555962 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.974330882 0.000000000000 ( 0.00) + -75.851447342 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + + <<<<<<<<<<<<<<<<<>>>>>>>>>>>>>>>>> + +BLOCK 0 MULT= 3 NROOTS= 1 +ROOT 0: E= -75.8655559620 Eh + 0.97634 [ 34]: 22110 + 0.01722 [ 29]: 21120 + +BLOCK 1 MULT= 1 NROOTS= 2 +ROOT 0: E= -75.9743308817 Eh + 0.80986 [ 44]: 22200 + 0.15577 [ 38]: 21210 + 0.02677 [ 31]: 20220 +ROOT 1: E= -75.8514473418 Eh 3.344 eV 26969.8 cm**-1 + 0.96205 [ 43]: 22110 + 0.03054 [ 36]: 21120 + 0.00252 [ 27]: 20112 + + <<<<<<<<<<<<<<<<<>>>>>>>>>>>>>>>>> + + E(CAS)= -75.889222537 Eh DE= 0.000000e+00 + --- Energy gap subspaces: Ext-Act = -0.896 Act-Int = -0.423 + N(occ)= 1.99705 1.92235 1.24983 0.82027 0.01050 + ||g|| = 1.801257e-01 Max(G)= 1.528253e-01 Rot=5,0 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.029708064 Max(X)(8,6) = -0.011358422 + --- SFit(Active Orbitals) + +MACRO-ITERATION 2: + --- Inactive Energy E0 = -62.44154077 Eh +CI-ITERATION 0: + -75.866509578 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.975634072 0.000000000000 ( 0.00) + -75.852156677 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.890202476 Eh DE= -9.799396e-04 + --- Energy gap subspaces: Ext-Act = -0.905 Act-Int = -0.434 + N(occ)= 1.99704 1.92205 1.24983 0.82067 0.01041 + ||g|| = 2.119774e-02 Max(G)= -6.190193e-03 Rot=25,5 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.018671925 Max(X)(8,6) = -0.008560723 + --- SFit(Active Orbitals) + +MACRO-ITERATION 3: + --- Inactive Energy E0 = -62.44765396 Eh +CI-ITERATION 0: + -75.866564060 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.976072101 0.000000000000 ( 0.00) + -75.852082496 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.890320679 Eh DE= -1.182028e-04 + --- Energy gap subspaces: Ext-Act = -0.913 Act-Int = -0.426 + N(occ)= 1.99700 1.92181 1.24983 0.82099 0.01037 + ||g|| = 8.781956e-03 Max(G)= 3.393574e-03 Rot=20,5 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.011603411 Max(X)(2,1) = 0.004895747 + --- SFit(Active Orbitals) + +MACRO-ITERATION 4: + --- Inactive Energy E0 = -62.45374787 Eh +CI-ITERATION 0: + -75.866475430 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.976579896 0.000000000000 ( 0.00) + -75.851942687 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.890368361 Eh DE= -4.768175e-05 + --- Energy gap subspaces: Ext-Act = -0.924 Act-Int = -0.417 + N(occ)= 1.99694 1.92159 1.24983 0.82131 0.01033 + ||g|| = 2.291226e-03 Max(G)= 8.473224e-04 Rot=20,5 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.009064918 Max(X)(2,1) = 0.008309962 + --- SFit(Active Orbitals) + +MACRO-ITERATION 5: + --- Inactive Energy E0 = -62.46146085 Eh +CI-ITERATION 0: + -75.866440071 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.976671494 0.000000000000 ( 0.00) + -75.851936043 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.890371920 Eh DE= -3.558875e-06 + --- Energy gap subspaces: Ext-Act = -0.927 Act-Int = -0.406 + N(occ)= 1.99691 1.92156 1.24983 0.82138 0.01032 + ||g|| = 3.451538e-03 Max(G)= 1.194159e-03 Rot=5,0 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.006130158 Max(X)(2,1) = 0.005452034 + --- SFit(Active Orbitals) + +MACRO-ITERATION 6: + --- Inactive Energy E0 = -62.47049646 Eh +CI-ITERATION 0: + -75.866421011 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.976742760 0.000000000000 ( 0.00) + -75.851915083 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.890374966 Eh DE= -3.046454e-06 + --- Energy gap subspaces: Ext-Act = -0.930 Act-Int = -0.394 + N(occ)= 1.99688 1.92155 1.24983 0.82143 0.01031 + ||g|| = 1.564307e-03 Max(G)= 5.504884e-04 Rot=34,3 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.005586893 Max(X)(2,1) = 0.004980365 + --- SFit(Active Orbitals) + +MACRO-ITERATION 7: + --- Inactive Energy E0 = -62.46266618 Eh +CI-ITERATION 0: + -75.866419660 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.976740063 0.000000000000 ( 0.00) + -75.851913324 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.890373177 Eh DE= 1.789604e-06 + --- Energy gap subspaces: Ext-Act = -0.929 Act-Int = -0.404 + N(occ)= 1.99690 1.92152 1.24983 0.82143 0.01032 + ||g|| = 1.921858e-03 Max(G)= 7.895270e-04 Rot=34,3 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.005373922 Max(X)(2,1) = 0.004826473 + --- SFit(Active Orbitals) + +MACRO-ITERATION 8: + --- Inactive Energy E0 = -62.43207880 Eh +CI-ITERATION 0: + -75.866411560 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.976733471 0.000000000000 ( 0.00) + -75.851914125 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.890367679 Eh DE= 5.497755e-06 + --- Energy gap subspaces: Ext-Act = -0.924 Act-Int = -0.445 + N(occ)= 1.99695 1.92145 1.24983 0.82145 0.01033 + ||g|| = 1.561882e-03 Max(G)= 5.665553e-04 Rot=25,3 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.003477434 Max(X)(2,1) = 0.002991991 + --- SFit(Active Orbitals) + +MACRO-ITERATION 9: + --- Inactive Energy E0 = -62.39820844 Eh +CI-ITERATION 0: + -75.866438616 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.976637165 0.000000000000 ( 0.00) + -75.851947583 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.890365495 Eh DE= 2.183852e-06 + --- Energy gap subspaces: Ext-Act = -0.916 Act-Int = -0.492 + N(occ)= 1.99698 1.92143 1.24983 0.82141 0.01035 + ||g|| = 8.201749e-04 Max(G)= 2.372257e-04 Rot=5,0 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.000883559 Max(X)(2,1) = -0.000459083 + --- SFit(Active Orbitals) + +MACRO-ITERATION 10: + --- Inactive Energy E0 = -62.40171661 Eh +CI-ITERATION 0: + -75.866444208 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.976625263 0.000000000000 ( 0.00) + -75.851949079 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.890365689 Eh DE= -1.941064e-07 + --- Energy gap subspaces: Ext-Act = -0.917 Act-Int = -0.488 + N(occ)= 1.99698 1.92146 1.24983 0.82139 0.01035 + ||g|| = 2.885591e-04 Max(G)= -9.055079e-05 Rot=21,5 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.000546625 Max(X)(2,1) = 0.000423678 + --- SFit(Active Orbitals) + +MACRO-ITERATION 11: + --- Inactive Energy E0 = -62.39888029 Eh +CI-ITERATION 0: + -75.866448418 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.976615516 0.000000000000 ( 0.00) + -75.851950490 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.890365711 Eh DE= -2.134848e-08 + --- Energy gap subspaces: Ext-Act = -0.916 Act-Int = -0.492 + N(occ)= 1.99698 1.92146 1.24983 0.82138 0.01035 + ||g|| = 1.291922e-04 Max(G)= -4.176352e-05 Rot=21,5 + ---- THE CAS-SCF ENERGY HAS CONVERGED ---- + ---- THE CAS-SCF GRADIENT HAS CONVERGED ---- + --- FINALIZING ORBITALS --- + ---- DOING ONE FINAL ITERATION FOR PRINTING ---- + --- Canonicalize Internal Space + --- Canonicalize External Space + +MACRO-ITERATION 12: + --- Inactive Energy E0 = -62.39888029 Eh + --- All densities will be recomputed +CI-ITERATION 0: + -75.866448418 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.976615516 0.000000000000 ( 0.00) + -75.851950490 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.890365711 Eh DE= 1.563194e-13 + --- Energy gap subspaces: Ext-Act = -0.915 Act-Int = -0.491 + N(occ)= 1.99699 1.92150 1.24983 0.82149 0.01019 + ||g|| = 1.291922e-04 Max(G)= -4.323475e-05 Rot=16,5 +-------------- +CASSCF RESULTS +-------------- + +Final CASSCF energy : -75.890365711 Eh -2065.0818 eV + + +--------------------------------------------- +CAS-SCF STATES FOR BLOCK 0 MULT= 3 NROOTS= 1 +--------------------------------------------- + +ROOT 0: E= -75.8664484178 Eh + 0.97718 [ 34]: 22110 + 0.01639 [ 29]: 21120 + + +--------------------------------------------- +CAS-SCF STATES FOR BLOCK 1 MULT= 1 NROOTS= 2 +--------------------------------------------- + +ROOT 0: E= -75.9766155164 Eh + 0.80240 [ 44]: 22200 + 0.16371 [ 38]: 21210 + 0.02696 [ 31]: 20220 +ROOT 1: E= -75.8519504903 Eh 3.392 eV 27360.8 cm**-1 + 0.96345 [ 43]: 22110 + 0.02958 [ 36]: 21120 + + +----------------------------- +SA-CASSCF TRANSITION ENERGIES +------------------------------ + +LOWEST ROOT (ROOT 0 ,MULT 1) = -75.976615516 Eh -2067.429 eV + +STATE ROOT MULT DE/a.u. DE/eV DE/cm**-1 + 1: 0 3 0.110167 2.998 24178.9 + 2: 1 1 0.124665 3.392 27360.8 + + +-------------- +DENSITY MATRIX +-------------- + + 0 1 2 3 4 + 0 1.996993 -0.000000 -0.000000 0.000000 -0.000000 + 1 -0.000000 1.921497 0.000000 0.000000 0.000000 + 2 -0.000000 0.000000 1.249828 -0.000000 0.000000 + 3 0.000000 0.000000 -0.000000 0.821491 0.000000 + 4 -0.000000 0.000000 0.000000 0.000000 0.010192 +Trace of the electron density: 6.000000 +Extracting Spin-Density from 2-RDM (MULT=3) ... done +Extracting Spin-Density from 2-RDM (MULT=1) ... done + +------------------- +SPIN-DENSITY MATRIX +------------------- + + 0 1 2 3 4 + 0 0.000198 0.000344 0.000000 0.003338 -0.003875 + 1 0.000344 0.008561 0.000000 0.063922 -0.008914 + 2 0.000000 0.000000 0.499737 -0.000000 0.000000 + 3 0.003338 0.063922 -0.000000 0.490821 -0.004772 + 4 -0.003875 -0.008914 0.000000 -0.004772 0.000684 +Trace of the spin density: 1.000000 + +----------------- +ENERGY COMPONENTS +----------------- + +One electron energy : -119.802460452 Eh -3259.9907 eV +Two electron energy : 35.990353309 Eh 979.3473 eV +Nuclear repulsion energy : 7.921741433 Eh 215.5615 eV + ---------------- + -75.890365711 + +Kinetic energy : 76.005183436 Eh 2068.2062 eV +Potential energy : -151.895549146 Eh -4133.2880 eV +Virial ratio : -1.998489343 + ---------------- + -75.890365711 + +Core energy : -62.398880288 Eh -1697.9599 eV + + +---------------------------- +LOEWDIN REDUCED ACTIVE MOs +---------------------------- + + 0 1 2 3 4 5 + -20.65506 -0.80284 -1.29420 -0.59095 -0.35842 -0.03962 + 2.00000 2.00000 1.99699 1.92150 1.24983 0.82149 + -------- -------- -------- -------- -------- -------- + 0 O s 99.2 0.1 71.1 0.1 0.0 6.3 + 0 O pz 0.0 0.0 0.0 0.0 91.3 0.0 + 0 O px 0.0 1.5 0.3 75.8 0.0 17.8 + 0 O py 0.0 68.8 3.2 0.8 0.0 0.7 + 1 H s 0.0 0.1 2.7 14.3 0.0 55.7 + 1 H px 0.1 0.0 4.5 1.0 0.0 9.6 + 2 H s 0.1 24.6 8.6 0.3 0.0 3.5 + 2 H pz 0.0 0.0 0.0 0.0 7.3 0.0 + 2 H px 0.0 0.1 0.1 7.1 0.0 0.9 + 2 H py 0.6 2.4 9.6 0.1 0.0 0.5 + + 6 7 8 9 10 11 + 0.97385 0.05859 0.10022 0.17584 0.18277 0.24293 + 0.01019 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 O s 20.7 0.6 6.9 7.6 0.0 9.0 + 0 O pz 0.0 0.0 0.0 0.0 92.6 0.0 + 0 O px 51.9 0.6 1.6 17.8 0.0 32.4 + 0 O py 1.4 7.8 1.0 53.3 0.0 28.5 + 0 O dx2y2 2.3 0.0 0.2 0.2 0.0 5.4 + 1 H s 3.3 4.9 82.9 3.1 0.0 4.4 + 1 H px 0.6 0.8 0.6 0.1 0.0 5.1 + 2 H s 8.4 80.5 5.6 7.2 0.0 4.4 + 2 H px 8.0 0.3 0.5 0.2 0.0 4.4 + 2 H py 2.4 3.8 0.2 6.0 0.0 4.6 + + +------------------------------------------------------------- + Forming the transition density ... done in 0.0 sec +------------------------------------------------------------- +Memory for address arrays ... done +Make address arrays ... done +Memory for buffers ... done +Setting up spin-function prototypes ... (MAXOPEN=4) 2 4 6 done +Trivial cases - DOMO's ... done ( 0.0 MB) +Number of open shells ... 2 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Number of open shells ... 4 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Coupling container construction done +Memory for address arrays ... done +Make address arrays ... done +Memory for buffers ... done +Setting up spin-function prototypes ... (MAXOPEN=4) 0 2 4 6 done +Trivial cases - DOMO's ... done ( 0.0 MB) +Number of open shells ... 0 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Number of open shells ... 2 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Number of open shells ... 4 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Coupling container construction done + +-------------- +CASSCF TIMINGS +-------------- + +Total time ... 9.7 sec +Sum of individual times ... 9.2 sec ( 94.8%) + +Calculation of AO operators + F(Core) operator ... 0.1 sec ( 0.6%) + G(Act) operator ... 0.2 sec ( 1.6%) +Calculation of MO transformed quantities + J(MO) operators ... 4.4 sec ( 45.6%) + AO->MO one electron integrals ... 0.0 sec ( 0.0%) +Configuration interaction steps + CI-setup phase ... 0.2 sec ( 2.2%) + CI-solution phase ... 4.2 sec ( 43.7%) + Generation of densities ... 0.0 sec ( 0.2%) +Orbital improvement steps + Orbital gradient ... 0.0 sec ( 0.1%) + O(1) converger ... 0.1 sec ( 0.5%) +CPCM steps + Total CPCM time ... 0.0 sec ( 0.1%) +Properties ... 0.0 sec ( 0.1%) + SOC integral calculation ... 0.0 sec ( 0.0%) + SSC RMEs (incl. integrals) ... 0.0 sec ( 0.0%) + SOC RMEs ... 0.0 sec ( 0.0%) + +Maximum memory used throughout the entire CASSCF-calculation: 39.9 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +------------------------------------------------------------------------------ + ORCA PROPERTY INTEGRAL CALCULATIONS +------------------------------------------------------------------------------ + +GBWName ... ho-h_cas_aDZ_scanSA.gbw +Number of atoms ... 3 +Number of basis functions ... 47 +Max core memory ... 2000 MB + +Dipole integrals ... YES +Quadrupole integrals ... NO +Linear momentum integrals ... NO +Angular momentum integrals ... YES +Higher moments length integrals ... NO +Higher moments velocity integrals ... NO +Kinetic energy integrals ... NO +GIAO right hand sides ... NO +GIAO dipole derivative integrals ... NO +SOC integrals ... NO +EPR diamagnetic integrals (GIAO) ... NO +EPR gauge integrals ... NO +Field gradient integrals ... NO ( 0 nuclei) +Spin-dipole/Fermi contact integrals ... NO ( 0 nuclei) +Contact density integrals ... NO ( 0 nuclei) +Nucleus-orbit integrals ... NO ( 0 nuclei) +Geometric perturbations ... NO ( 3 nuclei) + +Choice of electric origin ... Center of mass +Position of electric origin ... ( -0.6132, -1.2439, -0.0080) +Choice of magnetic origin ... GIAO +Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) + +Calculating integrals ... Electric Dipole (Length) done ( 0.0 sec) +Calculating integrals ... Angular Momentum (ElOri) done ( 0.0 sec) + +Property integrals calculated in 0.0 sec + +Maximum memory used throughout the entire PROPINT-calculation: 3.7 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + ORCA-CASSCF +------------------------------------------------------------------------------- + +Setting up the integral package ... done + + +========================================== +CASSCF UV, CD spectra and dipole moments +========================================== + +---------------------------------------------------------------------------------------------------- + ABSORPTION SPECTRUM VIA TRANSITION ELECTRIC DIPOLE MOMENTS +---------------------------------------------------------------------------------------------------- + Transition Energy Energy Wavelength fosc(D2) D2 DX DY DZ + (eV) (cm-1) (nm) (au**2) (au) (au) (au) +---------------------------------------------------------------------------------------------------- + 0-1A -> 1-1A 3.392308 27360.8 365.5 0.000293876 0.00354 -0.00000 0.00000 0.05946 + +------------------------------------------------------------------------------------------ + CD SPECTRUM VIA TRANSITION ELECTRIC DIPOLE MOMENTS +------------------------------------------------------------------------------------------ + Transition Energy Energy Wavelength R MX MY MZ + (eV) (cm-1) (nm) (1e40*cgs) (au) (au) (au) +------------------------------------------------------------------------------------------ + 0-1A -> 1-1A 3.392308 27360.8 365.5 -0.00000 0.05422 0.34788 0.00000 +Calculating Transition_Moments ... + +-------------- +CASSCF TIMINGS +-------------- + +Total time ... 0.5 sec +Sum of individual times ... 0.2 sec ( 43.5%) + +Calculation of AO operators +Calculation of MO transformed quantities +Configuration interaction steps + CI-setup phase ... 0.2 sec ( 43.5%) +Orbital improvement steps + +Maximum memory used throughout the entire CASSCF-calculation: 39.9 MB + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -75.890365710555 +------------------------- -------------------- + + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) +Two-electron gradient (SHARK) ... done ( 0.0 sec) + +WARNING: THERE ARE 3 CONSTRAINED CARTESIAN COORDINATES + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 O : 0.025390048 0.071623764 0.000000000 + 2 H : -0.022548218 0.004440095 -0.000000000 + 3 H : -0.002841830 -0.076063859 -0.000000000 + +Difference to translation invariance: + : 0.0000000000 0.0000000000 0.0000000000 + +Difference to rotation invariance: + : -0.0000000000 0.0000000000 -0.0000007442 + +Norm of the Cartesian gradient ... 0.1099842771 +RMS gradient ... 0.0366614257 +MAX gradient ... 0.0760638585 + +------- +TIMINGS +------- + +Total SCF gradient time .... 0.027 sec + +Densities .... 0.002 sec ( 5.6%) +One electron gradient .... 0.004 sec ( 15.0%) +Two electron gradient .... 0.020 sec ( 72.6%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 16.7 MB +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (2022 redundants) done +Validating the new internal coordinates .... (2022 redundants) done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 3 +Number of internal coordinates .... 3 +Current Energy .... -75.890365711 Eh +Current gradient norm .... 0.109984277 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.200 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.872123449 +Lowest eigenvalues of augmented Hessian: + -0.012942898 0.041113571 0.532928484 +Length of the computed step .... 0.561028257 +Warning: the length of the step is outside the trust region - taking restricted step instead +The input lambda is .... 0.027173 + iter: 5 x= 0.020587 g= 8213.997196 f(x)= 20.741398 + iter: 10 x= -0.025875 g= 20.447294 f(x)= 0.341709 + iter: 15 x= -0.087165 g= 0.697774 f(x)= 0.000161 +The output lambda is .... -0.087165 (18 iterations) +The final length of the internal step .... 0.200000000 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.1154700538 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0505939290 RMS(Int)= 0.1155810485 +Imposing constraints: + Iter 0: RMS(Cart)= 0.0000000001 RMS(Int)= 0.0000000000 +CONVERGED +done +Storing new coordinates .... done +The predicted energy change is .... -0.004050718 +Previously predicted energy change .... -0.003406387 +Actually observed energy change .... -0.003329827 +Ratio of predicted to observed change .... 0.977524726 +New trust radius .... 0.300000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0033298274 0.0000050000 NO + RMS gradient 0.0133301605 0.0001000000 NO + MAX gradient 0.0229644469 0.0003000000 NO + RMS step 0.1154700538 0.0020000000 NO + MAX step 0.1995320498 0.0040000000 NO + ........................................................ + Max(Bonds) 0.1056 Max(Angles) 0.78 + Max(Dihed) 0.00 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(H 1,O 0) 1.4435 -0.022964 0.1056 1.5491 + 2. B(H 2,O 0) 0.9000 -0.076104 0.0000 0.9000 C + 3. A(H 1,O 0,H 2) 102.24 0.002390 -0.78 101.46 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 9.350 %) +Internal coordinates : 0.000 s ( 0.971 %) +B/P matrices and projection : 0.000 s ( 2.912 %) +Hessian update/contruction : 0.001 s (47.590 %) +Making the step : 0.000 s ( 1.650 %) +Converting the step to Cartesian: 0.000 s ( 0.841 %) +Storing new data : 0.000 s (15.561 %) +Checking convergence : 0.000 s ( 0.356 %) +Final printing : 0.001 s (20.673 %) +Total time : 0.003 s + +Time for energy+gradient : 18.663 s +Time for complete geometry iter : 19.964 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 8 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + O -0.444200 -0.676583 -0.004254 + H 1.059463 -1.048811 -0.004254 + H -0.405831 0.222598 -0.004254 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 O 8.0000 0 15.999 -0.839417 -1.278557 -0.008039 + 1 H 1.0000 0 1.008 2.002095 -1.981965 -0.008039 + 2 H 1.0000 0 1.008 -0.766910 0.420650 -0.008039 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + H 1 0 0 1.549050275221 0.00000000 0.00000000 + H 1 2 0 0.899999999721 101.46050725 0.00000000 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + H 1 0 0 2.927280787844 0.00000000 0.00000000 + H 1 2 0 1.700753520002 101.46050725 0.00000000 + + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021, v3 2022-2024 +------------------------------------------------------------------------------ + + +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 3 +Number of basis functions ... 47 +Number of shells ... 25 +Maximum angular momentum ... 2 +Integral batch strategy ... SHARK/LIBINT Hybrid +RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) +Printlevel ... 1 +Contraction scheme used ... PARTIAL GENERAL contraction +Prescreening option ... SCHWARTZ + Thresh ... 2.500e-11 + Tcut ... 2.500e-12 + Tpresel ... 2.500e-12 +Coulomb Range Separation ... NOT USED +Exchange Range Separation ... NOT USED +Multipole approximations ... NOT USED +Finite Nucleus Model ... NOT USED +CABS basis ... NOT available +Auxiliary Coulomb fitting basis ... NOT available +Auxiliary J/K fitting basis ... NOT available +Auxiliary Correlation fitting basis ... NOT available +Auxiliary 'external' fitting basis ... NOT available + +Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 25 +Save PGC pre-screening integrals ... done ( 0.0 sec) Dimension = 25 +Calculate PGC overlap integrals ... done ( 0.0 sec) Dimension = 19 +Calculating pre-screening integrals (ORCA) ... done ( 0.1 sec) Dimension = 19 +Check shell pair data ... done ( 0.0 sec) +Shell pair information +Shell pair cut-off parameter TPreSel ... 2.5e-12 +Total number of shell pairs ... 325 +Shell pairs after pre-screening ... 325 +Total number of primitive shell pairs ... 505 +Primitive shell pairs kept ... 492 + la=0 lb=0: 136 shell pairs + la=1 lb=0: 112 shell pairs + la=1 lb=1: 28 shell pairs + la=2 lb=0: 32 shell pairs + la=2 lb=1: 14 shell pairs + la=2 lb=2: 3 shell pairs + +Calculating one electron integrals ... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 7.709482017614 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 2.717e-03 +Time for diagonalization ... 0.000 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.001 sec +Total time needed ... 0.005 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit +Diffuse basis detected: some atoms will have their outermost + angular grid increased by 1. + +Total number of grid points ... 13573 +Total number of batches ... 214 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4524 + +--------------------- +SHARK GRID GENERATION +--------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit +Diffuse basis detected: some atoms will have their outermost + angular grid increased by 1. +Steep s-basis detected: some atoms will have their radial + grid points doubled. + +Total number of grid points ... 20122 +Total number of batches ... 315 +Average number of points per batch ... 63 +Average number of grid points per atom ... 6707 +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 0.2 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 11.4 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +Occupation numbers will be reassigned to an Aufbau configuration + **** ENERGY FILE WAS UPDATED (ho-h_cas_aDZ_scanSA.en.tmp) **** +Finished Guess after 0.3 sec +Maximum memory used throughout the entire GUESS-calculation: 3.6 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + ORCA-CASSCF +------------------------------------------------------------------------------- + +Setting up the integral package ... Building the CAS space ... done (35 configurations for Mult=3) +Building the CAS space ... done (45 configurations for Mult=1) + +SYSTEM-SPECIFIC SETTINGS: +Number of active electrons ... 6 +Number of active orbitals ... 5 +Total number of electrons ... 10 +Total number of orbitals ... 41 + +Determined orbital ranges: + Internal 0 - 1 ( 2 orbitals) + Active 2 - 6 ( 5 orbitals) + External 7 - 40 ( 34 orbitals) +Number of rotation parameters ... 248 + +CI-STEP: +CI strategy ... General CI +Number of multiplicity blocks ... 2 +BLOCK 0 WEIGHT= 0.5000 + Multiplicity ... 3 + #(Configurations) ... 35 + #(CSFs) ... 45 + #(Roots) ... 1 + ROOT=0 WEIGHT= 0.500000 + +BLOCK 1 WEIGHT= 0.5000 + Multiplicity ... 1 + #(Configurations) ... 45 + #(CSFs) ... 50 + #(Roots) ... 2 + ROOT=0 WEIGHT= 0.250000 + ROOT=1 WEIGHT= 0.250000 + + PrintLevel ... 1 + N(GuessMat) ... 2048 + MaxDim(CI) ... 10 + MaxIter(CI) ... 64 + Energy Tolerance CI ... 2.50e-09 + Residual Tolerance CI ... 2.50e-09 + Shift(CI) ... 1.00e-04 + +INTEGRAL-TRANSFORMATION-STEP: + Algorithm ... EXACT + +ORBITAL-IMPROVEMENT-STEP: + Algorithm ... SuperCI(PT) + Default Parametrization ... CAYLEY + Act-Act rotations ... depends on algorithm used + + Note: SuperCI(PT) will ignore FreezeIE, FreezeAct and FreezeGrad. In general Default settings are encouraged. + In conjunction with ShiftUp, ShiftDn or GradScaling the performance of SuperCI(PT) is less optimal. + + MaxRot ... 2.00e-01 + Max. no of vectors (DIIS) ... 15 + DThresh (cut-off) metric ... 1.00e-06 + Switch step at gradient ... 3.00e-02 + Switch step at iteration ... 50 + Switch step to ... SuperCI(PT) + +SCF-SETTINGS: + Incremental ... on + RIJCOSX approximation ... off + RI-JK approximation ... off + AO integral handling ... DIRECT + Integral Neglect Thresh ... 2.50e-11 + Primitive cutoff TCut ... 2.50e-12 + Energy convergence tolerance ... 2.50e-08 + Orbital gradient convergence ... 2.50e-04 + Max. number of iterations ... 75 + + +FINAL ORBITALS: + Active Orbitals ... natural + Internal Orbitals ... canonical + External Orbitals ... canonical + +------------------ +CAS-SCF ITERATIONS +------------------ + + +MACRO-ITERATION 1: + --- Inactive Energy E0 = -62.52088607 Eh +CI-ITERATION 0: + -75.874637445 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.958468131 0.000000000000 ( 0.00) + -75.863210579 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + + <<<<<<<<<<<<<<<<<>>>>>>>>>>>>>>>>> + +BLOCK 0 MULT= 3 NROOTS= 1 +ROOT 0: E= -75.8746374454 Eh + 0.97166 [ 34]: 22110 + 0.02210 [ 29]: 21120 + +BLOCK 1 MULT= 1 NROOTS= 2 +ROOT 0: E= -75.9584681306 Eh + 0.74784 [ 44]: 22200 + 0.21014 [ 38]: 21210 + 0.03592 [ 31]: 20220 +ROOT 1: E= -75.8632105786 Eh 2.592 eV 20906.6 cm**-1 + 0.95637 [ 43]: 22110 + 0.03670 [ 36]: 21120 + + <<<<<<<<<<<<<<<<<>>>>>>>>>>>>>>>>> + + E(CAS)= -75.892738400 Eh DE= 0.000000e+00 + --- Energy gap subspaces: Ext-Act = -0.924 Act-Int = -0.487 + N(occ)= 1.99713 1.90099 1.24984 0.84211 0.00993 + ||g|| = 2.295274e-01 Max(G)= 1.909512e-01 Rot=5,0 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.035331312 Max(X)(8,6) = -0.013901290 + --- SFit(Active Orbitals) + +MACRO-ITERATION 2: + --- Inactive Energy E0 = -62.50849423 Eh +CI-ITERATION 0: + -75.876063544 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.960354373 0.000000000000 ( 0.00) + -75.864360279 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.894210435 Eh DE= -1.472035e-03 + --- Energy gap subspaces: Ext-Act = -0.935 Act-Int = -0.497 + N(occ)= 1.99713 1.90087 1.24984 0.84232 0.00985 + ||g|| = 2.483268e-02 Max(G)= 7.045808e-03 Rot=20,5 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.019552367 Max(X)(8,6) = -0.008621761 + --- SFit(Active Orbitals) + +MACRO-ITERATION 3: + --- Inactive Energy E0 = -62.51512396 Eh +CI-ITERATION 0: + -75.876128458 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.960906100 0.000000000000 ( 0.00) + -75.864286066 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.894362271 Eh DE= -1.518357e-04 + --- Energy gap subspaces: Ext-Act = -0.944 Act-Int = -0.489 + N(occ)= 1.99710 1.90068 1.24984 0.84257 0.00982 + ||g|| = 8.151034e-03 Max(G)= 3.423161e-03 Rot=20,5 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.009051791 Max(X)(8,6) = 0.003655599 + --- SFit(Active Orbitals) + +MACRO-ITERATION 4: + --- Inactive Energy E0 = -62.51744730 Eh +CI-ITERATION 0: + -75.876048170 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.961323811 0.000000000000 ( 0.00) + -75.864171640 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.894397948 Eh DE= -3.567735e-05 + --- Energy gap subspaces: Ext-Act = -0.951 Act-Int = -0.484 + N(occ)= 1.99707 1.90055 1.24984 0.84275 0.00979 + ||g|| = 2.305921e-03 Max(G)= 8.198032e-04 Rot=20,5 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.007351061 Max(X)(2,1) = -0.006861283 + --- SFit(Active Orbitals) + +MACRO-ITERATION 5: + --- Inactive Energy E0 = -62.52150662 Eh +CI-ITERATION 0: + -75.876019815 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.961394688 0.000000000000 ( 0.00) + -75.864167809 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.894400532 Eh DE= -2.583707e-06 + --- Energy gap subspaces: Ext-Act = -0.953 Act-Int = -0.478 + N(occ)= 1.99706 1.90053 1.24984 0.84280 0.00978 + ||g|| = 2.380399e-03 Max(G)= 8.021355e-04 Rot=5,0 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.005110144 Max(X)(2,1) = -0.004826056 + --- SFit(Active Orbitals) + +MACRO-ITERATION 6: + --- Inactive Energy E0 = -62.52857646 Eh +CI-ITERATION 0: + -75.875998587 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.961462826 0.000000000000 ( 0.00) + -75.864148689 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.894402172 Eh DE= -1.640382e-06 + --- Energy gap subspaces: Ext-Act = -0.955 Act-Int = -0.468 + N(occ)= 1.99704 1.90054 1.24984 0.84281 0.00978 + ||g|| = 8.007327e-04 Max(G)= 2.873627e-04 Rot=34,3 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.003905602 Max(X)(2,1) = -0.003656096 + --- SFit(Active Orbitals) + +MACRO-ITERATION 7: + --- Inactive Energy E0 = -62.53120680 Eh +CI-ITERATION 0: + -75.875999544 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.961461569 0.000000000000 ( 0.00) + -75.864149566 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.894402556 Eh DE= -3.837529e-07 + --- Energy gap subspaces: Ext-Act = -0.955 Act-Int = -0.465 + N(occ)= 1.99703 1.90056 1.24984 0.84280 0.00978 + ||g|| = 6.027468e-04 Max(G)= -1.677037e-04 Rot=20,3 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.003827162 Max(X)(2,1) = -0.003519893 + --- SFit(Active Orbitals) + +MACRO-ITERATION 8: + --- Inactive Energy E0 = -62.52181666 Eh +CI-ITERATION 0: + -75.875994343 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.961468580 0.000000000000 ( 0.00) + -75.864147455 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.894401180 Eh DE= 1.375594e-06 + --- Energy gap subspaces: Ext-Act = -0.954 Act-Int = -0.478 + N(occ)= 1.99704 1.90052 1.24984 0.84282 0.00978 + ||g|| = 8.066923e-04 Max(G)= 2.380784e-04 Rot=25,3 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.003412950 Max(X)(2,1) = -0.003209322 + --- SFit(Active Orbitals) + +MACRO-ITERATION 9: + --- Inactive Energy E0 = -62.49507124 Eh +CI-ITERATION 0: + -75.876011820 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.961405793 0.000000000000 ( 0.00) + -75.864167991 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.894399356 Eh DE= 1.824069e-06 + --- Energy gap subspaces: Ext-Act = -0.949 Act-Int = -0.515 + N(occ)= 1.99707 1.90048 1.24984 0.84282 0.00979 + ||g|| = 7.146002e-04 Max(G)= -2.744283e-04 Rot=5,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.000583756 Max(X)(3,1) = 0.000236682 + --- SFit(Active Orbitals) + +MACRO-ITERATION 10: + --- Inactive Energy E0 = -62.49712620 Eh +CI-ITERATION 0: + -75.876016941 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.961394666 0.000000000000 ( 0.00) + -75.864169475 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.894399506 Eh DE= -1.496244e-07 + --- Energy gap subspaces: Ext-Act = -0.948 Act-Int = -0.513 + N(occ)= 1.99706 1.90051 1.24984 0.84279 0.00980 + ||g|| = 2.191116e-04 Max(G)= -8.705593e-05 Rot=5,1 + ---- THE CAS-SCF GRADIENT HAS CONVERGED ---- + --- FINALIZING ORBITALS --- + ---- DOING ONE FINAL ITERATION FOR PRINTING ---- + --- Canonicalize Internal Space + --- Canonicalize External Space + +MACRO-ITERATION 11: + --- Inactive Energy E0 = -62.49712620 Eh + --- All densities will be recomputed +CI-ITERATION 0: + -75.876016941 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.961394666 0.000000000000 ( 0.00) + -75.864169475 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.894399506 Eh DE= 9.237056e-13 + --- Energy gap subspaces: Ext-Act = -0.948 Act-Int = -0.512 + N(occ)= 1.99709 1.90063 1.24984 0.84277 0.00968 + ||g|| = 2.191116e-04 Max(G)= -8.745630e-05 Rot=5,1 +-------------- +CASSCF RESULTS +-------------- + +Final CASSCF energy : -75.894399506 Eh -2065.1916 eV + + +--------------------------------------------- +CAS-SCF STATES FOR BLOCK 0 MULT= 3 NROOTS= 1 +--------------------------------------------- + +ROOT 0: E= -75.8760169410 Eh + 0.97431 [ 34]: 22110 + 0.01947 [ 29]: 21120 + + +--------------------------------------------- +CAS-SCF STATES FOR BLOCK 1 MULT= 1 NROOTS= 2 +--------------------------------------------- + +ROOT 0: E= -75.9613946659 Eh + 0.73491 [ 44]: 22200 + 0.22509 [ 38]: 21210 + 0.03433 [ 31]: 20220 +ROOT 1: E= -75.8641694753 Eh 2.646 eV 21338.5 cm**-1 + 0.96008 [ 43]: 22110 + 0.03341 [ 36]: 21120 + + +----------------------------- +SA-CASSCF TRANSITION ENERGIES +------------------------------ + +LOWEST ROOT (ROOT 0 ,MULT 1) = -75.961394666 Eh -2067.015 eV + +STATE ROOT MULT DE/a.u. DE/eV DE/cm**-1 + 1: 0 3 0.085378 2.323 18738.2 + 2: 1 1 0.097225 2.646 21338.5 + + +-------------- +DENSITY MATRIX +-------------- + + 0 1 2 3 4 + 0 1.997087 -0.000000 -0.000000 -0.000000 -0.000000 + 1 -0.000000 1.900632 0.000000 -0.000000 0.000000 + 2 -0.000000 0.000000 1.249836 0.000000 -0.000000 + 3 -0.000000 -0.000000 0.000000 0.842767 -0.000000 + 4 -0.000000 0.000000 -0.000000 -0.000000 0.009678 +Trace of the electron density: 6.000000 +Extracting Spin-Density from 2-RDM (MULT=3) ... done +Extracting Spin-Density from 2-RDM (MULT=1) ... done + +------------------- +SPIN-DENSITY MATRIX +------------------- + + 0 1 2 3 4 + 0 0.000175 -0.000382 0.000000 0.003121 0.004558 + 1 -0.000382 0.010125 0.000000 -0.069557 -0.009736 + 2 0.000000 0.000000 0.499737 0.000000 0.000000 + 3 0.003121 -0.069557 0.000000 0.489369 0.004117 + 4 0.004558 -0.009736 0.000000 0.004117 0.000593 +Trace of the spin density: 1.000000 + +----------------- +ENERGY COMPONENTS +----------------- + +One electron energy : -119.464207035 Eh -3250.7863 eV +Two electron energy : 35.860325512 Eh 975.8091 eV +Nuclear repulsion energy : 7.709482018 Eh 209.7857 eV + ---------------- + -75.894399506 + +Kinetic energy : 75.992857214 Eh 2067.8708 eV +Potential energy : -151.887256719 Eh -4133.0624 eV +Virial ratio : -1.998704382 + ---------------- + -75.894399506 + +Core energy : -62.497126203 Eh -1700.6333 eV + + +---------------------------- +LOEWDIN REDUCED ACTIVE MOs +---------------------------- + + 0 1 2 3 4 5 + -20.64609 -0.78271 -1.29516 -0.56512 -0.35005 -0.06233 + 2.00000 2.00000 1.99709 1.90063 1.24984 0.84277 + -------- -------- -------- -------- -------- -------- + 0 O s 99.2 0.0 72.1 0.1 0.0 5.1 + 0 O pz 0.0 0.0 0.0 0.0 91.6 0.0 + 0 O px 0.0 1.7 0.2 77.0 0.0 17.1 + 0 O py 0.0 69.5 2.4 1.0 0.0 0.7 + 1 H s 0.0 0.0 2.0 13.0 0.0 61.6 + 1 H px 0.0 0.1 3.8 0.8 0.0 7.3 + 2 H s 0.1 24.0 9.5 0.2 0.0 2.7 + 2 H pz 0.0 0.0 0.0 0.0 7.4 0.0 + 2 H px 0.0 0.1 0.1 7.3 0.0 0.8 + 2 H py 0.6 2.4 9.8 0.1 0.0 0.5 + + 6 7 8 9 10 11 + 1.00692 0.05863 0.09407 0.17685 0.18526 0.24543 + 0.00968 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 O s 21.4 0.7 4.5 8.3 0.0 10.6 + 0 O pz 0.0 0.0 0.0 0.0 92.3 0.0 + 0 O px 52.2 0.4 1.3 16.9 0.0 30.0 + 0 O py 1.6 6.8 1.2 54.0 0.0 28.8 + 0 O dx2y2 2.4 0.0 0.2 0.1 0.0 5.3 + 1 H s 1.9 2.5 88.4 2.6 0.0 3.8 + 1 H px 0.7 0.8 0.8 0.0 0.0 5.6 + 2 H s 8.2 83.9 2.9 7.5 0.0 4.6 + 2 H px 8.3 0.3 0.4 0.1 0.0 3.9 + 2 H py 2.5 3.9 0.1 5.9 0.0 5.6 + + +------------------------------------------------------------- + Forming the transition density ... done in 0.0 sec +------------------------------------------------------------- +Memory for address arrays ... done +Make address arrays ... done +Memory for buffers ... done +Setting up spin-function prototypes ... (MAXOPEN=4) 2 4 6 done +Trivial cases - DOMO's ... done ( 0.0 MB) +Number of open shells ... 2 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Number of open shells ... 4 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Coupling container construction done +Memory for address arrays ... done +Make address arrays ... done +Memory for buffers ... done +Setting up spin-function prototypes ... (MAXOPEN=4) 0 2 4 6 done +Trivial cases - DOMO's ... done ( 0.0 MB) +Number of open shells ... 0 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Number of open shells ... 2 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Number of open shells ... 4 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Coupling container construction done + +-------------- +CASSCF TIMINGS +-------------- + +Total time ... 6.1 sec +Sum of individual times ... 5.6 sec ( 91.5%) + +Calculation of AO operators + F(Core) operator ... 0.1 sec ( 1.2%) + G(Act) operator ... 0.1 sec ( 2.2%) +Calculation of MO transformed quantities + J(MO) operators ... 2.5 sec ( 41.6%) + AO->MO one electron integrals ... 0.0 sec ( 0.0%) +Configuration interaction steps + CI-setup phase ... 0.2 sec ( 3.3%) + CI-solution phase ... 2.5 sec ( 41.1%) + Generation of densities ... 0.0 sec ( 0.3%) +Orbital improvement steps + Orbital gradient ... 0.0 sec ( 0.1%) + O(1) converger ... 0.1 sec ( 1.3%) +CPCM steps + Total CPCM time ... 0.0 sec ( 0.1%) +Properties ... 0.0 sec ( 0.2%) + SOC integral calculation ... 0.0 sec ( 0.0%) + SSC RMEs (incl. integrals) ... 0.0 sec ( 0.0%) + SOC RMEs ... 0.0 sec ( 0.0%) + +Maximum memory used throughout the entire CASSCF-calculation: 40.1 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +------------------------------------------------------------------------------ + ORCA PROPERTY INTEGRAL CALCULATIONS +------------------------------------------------------------------------------ + +GBWName ... ho-h_cas_aDZ_scanSA.gbw +Number of atoms ... 3 +Number of basis functions ... 47 +Max core memory ... 2000 MB + +Dipole integrals ... YES +Quadrupole integrals ... NO +Linear momentum integrals ... NO +Angular momentum integrals ... YES +Higher moments length integrals ... NO +Higher moments velocity integrals ... NO +Kinetic energy integrals ... NO +GIAO right hand sides ... NO +GIAO dipole derivative integrals ... NO +SOC integrals ... NO +EPR diamagnetic integrals (GIAO) ... NO +EPR gauge integrals ... NO +Field gradient integrals ... NO ( 0 nuclei) +Spin-dipole/Fermi contact integrals ... NO ( 0 nuclei) +Contact density integrals ... NO ( 0 nuclei) +Nucleus-orbit integrals ... NO ( 0 nuclei) +Geometric perturbations ... NO ( 3 nuclei) + +Choice of electric origin ... Center of mass +Position of electric origin ... ( -0.6764, -1.2228, -0.0080) +Choice of magnetic origin ... GIAO +Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) + +Calculating integrals ... Electric Dipole (Length) done ( 0.0 sec) +Calculating integrals ... Angular Momentum (ElOri) done ( 0.0 sec) + +Property integrals calculated in 0.0 sec + +Maximum memory used throughout the entire PROPINT-calculation: 3.7 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + ORCA-CASSCF +------------------------------------------------------------------------------- + +Setting up the integral package ... done + + +========================================== +CASSCF UV, CD spectra and dipole moments +========================================== + +---------------------------------------------------------------------------------------------------- + ABSORPTION SPECTRUM VIA TRANSITION ELECTRIC DIPOLE MOMENTS +---------------------------------------------------------------------------------------------------- + Transition Energy Energy Wavelength fosc(D2) D2 DX DY DZ + (eV) (cm-1) (nm) (au**2) (au) (au) (au) +---------------------------------------------------------------------------------------------------- + 0-1A -> 1-1A 2.645632 21338.5 468.6 0.000111385 0.00172 0.00000 -0.00000 -0.04145 + +------------------------------------------------------------------------------------------ + CD SPECTRUM VIA TRANSITION ELECTRIC DIPOLE MOMENTS +------------------------------------------------------------------------------------------ + Transition Energy Energy Wavelength R MX MY MZ + (eV) (cm-1) (nm) (1e40*cgs) (au) (au) (au) +------------------------------------------------------------------------------------------ + 0-1A -> 1-1A 2.645632 21338.5 468.6 -0.00000 -0.06071 -0.37655 -0.00000 +Calculating Transition_Moments ... + +-------------- +CASSCF TIMINGS +-------------- + +Total time ... 0.5 sec +Sum of individual times ... 0.2 sec ( 41.2%) + +Calculation of AO operators +Calculation of MO transformed quantities +Configuration interaction steps + CI-setup phase ... 0.2 sec ( 41.2%) +Orbital improvement steps + +Maximum memory used throughout the entire CASSCF-calculation: 40.1 MB + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -75.894399505789 +------------------------- -------------------- + + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) +Two-electron gradient (SHARK) ... done ( 0.0 sec) + +WARNING: THERE ARE 3 CONSTRAINED CARTESIAN COORDINATES + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 O : 0.021576752 0.072072530 0.000000000 + 2 H : -0.016933789 0.003323951 -0.000000000 + 3 H : -0.004642963 -0.075396481 -0.000000000 + +Difference to translation invariance: + : 0.0000000000 0.0000000000 0.0000000000 + +Difference to rotation invariance: + : -0.0000000000 0.0000000000 -0.0000437293 + +Norm of the Cartesian gradient ... 0.1079999728 +RMS gradient ... 0.0359999909 +MAX gradient ... 0.0753964811 + +------- +TIMINGS +------- + +Total SCF gradient time .... 0.033 sec + +Densities .... 0.001 sec ( 4.4%) +One electron gradient .... 0.005 sec ( 14.4%) +Two electron gradient .... 0.021 sec ( 63.7%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 16.9 MB +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (2022 redundants) done +Validating the new internal coordinates .... (2022 redundants) done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 3 +Number of internal coordinates .... 3 +Current Energy .... -75.894399506 Eh +Current gradient norm .... 0.107999973 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.300 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.904223509 +Lowest eigenvalues of augmented Hessian: + -0.008203760 0.036764687 0.532483597 +Length of the computed step .... 0.472294216 +Warning: the length of the step is outside the trust region - taking restricted step instead +The input lambda is .... 0.027564 + iter: 5 x= 0.021004 g= 4675.494633 f(x)= 11.721678 + iter: 10 x= -0.016937 g= 14.848097 f(x)= 0.165200 + iter: 15 x= -0.029321 g= 3.109529 f(x)= 0.000000 +The output lambda is .... -0.029321 (16 iterations) +The final length of the internal step .... 0.300000000 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.1732050808 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0754720104 RMS(Int)= 0.1734043495 +Imposing constraints: + Iter 0: RMS(Cart)= 0.0000000013 RMS(Int)= 0.0000000000 +CONVERGED +done +Storing new coordinates .... done +The predicted energy change is .... -0.003925309 +Previously predicted energy change .... -0.004050718 +Actually observed energy change .... -0.004033795 +Ratio of predicted to observed change .... 0.995822174 +New trust radius .... 0.450000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0040337952 0.0000050000 NO + RMS gradient 0.0100485126 0.0001000000 NO + MAX gradient 0.0172334296 0.0003000000 NO + RMS step 0.1732050808 0.0020000000 NO + MAX step 0.2990472218 0.0040000000 NO + ........................................................ + Max(Bonds) 0.1582 Max(Angles) 1.37 + Max(Dihed) 0.00 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(H 1,O 0) 1.5491 -0.017233 0.1582 1.7073 + 2. B(H 2,O 0) 0.9000 -0.075531 0.0000 0.9000 C + 3. A(H 1,O 0,H 2) 101.46 0.002434 -1.37 100.09 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 7.047 %) +Internal coordinates : 0.000 s ( 0.392 %) +B/P matrices and projection : 0.000 s ( 2.904 %) +Hessian update/contruction : 0.001 s (46.362 %) +Making the step : 0.000 s ( 5.155 %) +Converting the step to Cartesian: 0.000 s ( 1.892 %) +Storing new data : 0.001 s (16.411 %) +Checking convergence : 0.000 s ( 0.261 %) +Final printing : 0.001 s (19.478 %) +Total time : 0.003 s + +Time for energy+gradient : 15.125 s +Time for complete geometry iter : 16.430 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 9 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + O -0.504578 -0.656240 -0.004254 + H 1.147358 -1.087492 -0.004254 + H -0.433349 0.240937 -0.004254 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 O 8.0000 0 15.999 -0.953514 -1.240114 -0.008039 + 1 H 1.0000 0 1.008 2.168193 -2.055062 -0.008039 + 2 H 1.0000 0 1.008 -0.818910 0.455304 -0.008039 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + H 1 0 0 1.707299248541 0.00000000 0.00000000 + H 1 2 0 0.899999999741 100.09167887 0.00000000 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + H 1 0 0 3.226328008391 0.00000000 0.00000000 + H 1 2 0 1.700753520040 100.09167887 0.00000000 + + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021, v3 2022-2024 +------------------------------------------------------------------------------ + + +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 3 +Number of basis functions ... 47 +Number of shells ... 25 +Maximum angular momentum ... 2 +Integral batch strategy ... SHARK/LIBINT Hybrid +RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) +Printlevel ... 1 +Contraction scheme used ... PARTIAL GENERAL contraction +Prescreening option ... SCHWARTZ + Thresh ... 2.500e-11 + Tcut ... 2.500e-12 + Tpresel ... 2.500e-12 +Coulomb Range Separation ... NOT USED +Exchange Range Separation ... NOT USED +Multipole approximations ... NOT USED +Finite Nucleus Model ... NOT USED +CABS basis ... NOT available +Auxiliary Coulomb fitting basis ... NOT available +Auxiliary J/K fitting basis ... NOT available +Auxiliary Correlation fitting basis ... NOT available +Auxiliary 'external' fitting basis ... NOT available + +Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 25 +Save PGC pre-screening integrals ... done ( 0.0 sec) Dimension = 25 +Calculate PGC overlap integrals ... done ( 0.0 sec) Dimension = 19 +Calculating pre-screening integrals (ORCA) ... done ( 0.1 sec) Dimension = 19 +Check shell pair data ... done ( 0.0 sec) +Shell pair information +Shell pair cut-off parameter TPreSel ... 2.5e-12 +Total number of shell pairs ... 325 +Shell pairs after pre-screening ... 325 +Total number of primitive shell pairs ... 505 +Primitive shell pairs kept ... 491 + la=0 lb=0: 136 shell pairs + la=1 lb=0: 112 shell pairs + la=1 lb=1: 28 shell pairs + la=2 lb=0: 32 shell pairs + la=2 lb=1: 14 shell pairs + la=2 lb=2: 3 shell pairs + +Calculating one electron integrals ... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 7.439682717591 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 2.726e-03 +Time for diagonalization ... 0.000 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.001 sec +Total time needed ... 0.006 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit +Diffuse basis detected: some atoms will have their outermost + angular grid increased by 1. + +Total number of grid points ... 13578 +Total number of batches ... 213 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4526 + +--------------------- +SHARK GRID GENERATION +--------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit +Diffuse basis detected: some atoms will have their outermost + angular grid increased by 1. +Steep s-basis detected: some atoms will have their radial + grid points doubled. + +Total number of grid points ... 20128 +Total number of batches ... 316 +Average number of points per batch ... 63 +Average number of grid points per atom ... 6709 +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 0.3 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 11.4 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +Occupation numbers will be reassigned to an Aufbau configuration + **** ENERGY FILE WAS UPDATED (ho-h_cas_aDZ_scanSA.en.tmp) **** +Finished Guess after 0.3 sec +Maximum memory used throughout the entire GUESS-calculation: 3.6 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + ORCA-CASSCF +------------------------------------------------------------------------------- + +Setting up the integral package ... Building the CAS space ... done (35 configurations for Mult=3) +Building the CAS space ... done (45 configurations for Mult=1) + +SYSTEM-SPECIFIC SETTINGS: +Number of active electrons ... 6 +Number of active orbitals ... 5 +Total number of electrons ... 10 +Total number of orbitals ... 41 + +Determined orbital ranges: + Internal 0 - 1 ( 2 orbitals) + Active 2 - 6 ( 5 orbitals) + External 7 - 40 ( 34 orbitals) +Number of rotation parameters ... 248 + +CI-STEP: +CI strategy ... General CI +Number of multiplicity blocks ... 2 +BLOCK 0 WEIGHT= 0.5000 + Multiplicity ... 3 + #(Configurations) ... 35 + #(CSFs) ... 45 + #(Roots) ... 1 + ROOT=0 WEIGHT= 0.500000 + +BLOCK 1 WEIGHT= 0.5000 + Multiplicity ... 1 + #(Configurations) ... 45 + #(CSFs) ... 50 + #(Roots) ... 2 + ROOT=0 WEIGHT= 0.250000 + ROOT=1 WEIGHT= 0.250000 + + PrintLevel ... 1 + N(GuessMat) ... 2048 + MaxDim(CI) ... 10 + MaxIter(CI) ... 64 + Energy Tolerance CI ... 2.50e-09 + Residual Tolerance CI ... 2.50e-09 + Shift(CI) ... 1.00e-04 + +INTEGRAL-TRANSFORMATION-STEP: + Algorithm ... EXACT + +ORBITAL-IMPROVEMENT-STEP: + Algorithm ... SuperCI(PT) + Default Parametrization ... CAYLEY + Act-Act rotations ... depends on algorithm used + + Note: SuperCI(PT) will ignore FreezeIE, FreezeAct and FreezeGrad. In general Default settings are encouraged. + In conjunction with ShiftUp, ShiftDn or GradScaling the performance of SuperCI(PT) is less optimal. + + MaxRot ... 2.00e-01 + Max. no of vectors (DIIS) ... 15 + DThresh (cut-off) metric ... 1.00e-06 + Switch step at gradient ... 3.00e-02 + Switch step at iteration ... 50 + Switch step to ... SuperCI(PT) + +SCF-SETTINGS: + Incremental ... on + RIJCOSX approximation ... off + RI-JK approximation ... off + AO integral handling ... DIRECT + Integral Neglect Thresh ... 2.50e-11 + Primitive cutoff TCut ... 2.50e-12 + Energy convergence tolerance ... 2.50e-08 + Orbital gradient convergence ... 2.50e-04 + Max. number of iterations ... 75 + + +FINAL ORBITALS: + Active Orbitals ... natural + Internal Orbitals ... canonical + External Orbitals ... canonical + +------------------ +CAS-SCF ITERATIONS +------------------ + + +MACRO-ITERATION 1: + --- Inactive Energy E0 = -62.65186451 Eh +CI-ITERATION 0: + -75.885049404 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.939030065 0.000000000000 ( 0.00) + -75.877097063 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + + <<<<<<<<<<<<<<<<<>>>>>>>>>>>>>>>>> + +BLOCK 0 MULT= 3 NROOTS= 1 +ROOT 0: E= -75.8850494044 Eh + 0.96527 [ 34]: 22110 + 0.02876 [ 29]: 21120 + +BLOCK 1 MULT= 1 NROOTS= 2 +ROOT 0: E= -75.9390300651 Eh + 0.64397 [ 44]: 22200 + 0.30195 [ 38]: 21210 + 0.04944 [ 31]: 20220 +ROOT 1: E= -75.8770970628 Eh 1.685 eV 13592.7 cm**-1 + 0.95016 [ 43]: 22110 + 0.04342 [ 36]: 21120 + + <<<<<<<<<<<<<<<<<>>>>>>>>>>>>>>>>> + + E(CAS)= -75.896556484 Eh DE= 0.000000e+00 + --- Energy gap subspaces: Ext-Act = -0.960 Act-Int = -0.508 + N(occ)= 1.99728 1.86702 1.24986 0.87651 0.00934 + ||g|| = 2.557811e-01 Max(G)= 2.102578e-01 Rot=5,0 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.037825026 Max(X)(20,6) = 0.015414464 + --- SFit(Active Orbitals) + +MACRO-ITERATION 2: + --- Inactive Energy E0 = -62.63986355 Eh +CI-ITERATION 0: + -75.886798210 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.941350003 0.000000000000 ( 0.00) + -75.878560603 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.898376757 Eh DE= -1.820272e-03 + --- Energy gap subspaces: Ext-Act = -0.972 Act-Int = -0.518 + N(occ)= 1.99729 1.86753 1.24986 0.87606 0.00927 + ||g|| = 2.649033e-02 Max(G)= -7.332093e-03 Rot=20,5 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.018369342 Max(X)(2,1) = -0.008763526 + --- SFit(Active Orbitals) + +MACRO-ITERATION 3: + --- Inactive Energy E0 = -62.64715093 Eh +CI-ITERATION 0: + -75.886856981 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.941887480 0.000000000000 ( 0.00) + -75.878499361 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.898525201 Eh DE= -1.484443e-04 + --- Energy gap subspaces: Ext-Act = -0.979 Act-Int = -0.509 + N(occ)= 1.99727 1.86763 1.24985 0.87599 0.00925 + ||g|| = 7.791613e-03 Max(G)= -3.171507e-03 Rot=20,5 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.006600437 Max(X)(8,5) = -0.002810587 + --- SFit(Active Orbitals) + +MACRO-ITERATION 4: + --- Inactive Energy E0 = -62.64815076 Eh +CI-ITERATION 0: + -75.886802521 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.942187854 0.000000000000 ( 0.00) + -75.878414418 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.898551828 Eh DE= -2.662757e-05 + --- Energy gap subspaces: Ext-Act = -0.984 Act-Int = -0.506 + N(occ)= 1.99726 1.86767 1.24986 0.87598 0.00923 + ||g|| = 2.424164e-03 Max(G)= -7.530112e-04 Rot=20,5 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.005441577 Max(X)(2,1) = -0.004979366 + --- SFit(Active Orbitals) + +MACRO-ITERATION 5: + --- Inactive Energy E0 = -62.65054314 Eh +CI-ITERATION 0: + -75.886782514 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.942245535 0.000000000000 ( 0.00) + -75.878406494 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.898554264 Eh DE= -2.436020e-06 + --- Energy gap subspaces: Ext-Act = -0.985 Act-Int = -0.502 + N(occ)= 1.99725 1.86766 1.24986 0.87600 0.00923 + ||g|| = 1.400169e-03 Max(G)= -4.452945e-04 Rot=20,0 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.003769680 Max(X)(2,1) = -0.003561627 + --- SFit(Active Orbitals) + +MACRO-ITERATION 6: + --- Inactive Energy E0 = -62.65519798 Eh +CI-ITERATION 0: + -75.886768089 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.942290544 0.000000000000 ( 0.00) + -75.878394243 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.898555241 Eh DE= -9.769526e-07 + --- Energy gap subspaces: Ext-Act = -0.986 Act-Int = -0.496 + N(occ)= 1.99724 1.86771 1.24986 0.87596 0.00923 + ||g|| = 5.320284e-04 Max(G)= -1.541723e-04 Rot=5,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.001997657 Max(X)(2,1) = -0.001927121 + --- SFit(Active Orbitals) + +MACRO-ITERATION 7: + --- Inactive Energy E0 = -62.65835737 Eh +CI-ITERATION 0: + -75.886770705 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.942283388 0.000000000000 ( 0.00) + -75.878397017 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.898555454 Eh DE= -2.126416e-07 + --- Energy gap subspaces: Ext-Act = -0.986 Act-Int = -0.492 + N(occ)= 1.99724 1.86776 1.24986 0.87592 0.00923 + ||g|| = 3.138549e-04 Max(G)= -9.133772e-05 Rot=6,0 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.001304209 Max(X)(2,1) = -0.001149471 + --- SFit(Active Orbitals) + +MACRO-ITERATION 8: + --- Inactive Energy E0 = -62.65975662 Eh +CI-ITERATION 0: + -75.886772599 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.942278805 0.000000000000 ( 0.00) + -75.878398065 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.898555517 Eh DE= -6.292612e-08 + --- Energy gap subspaces: Ext-Act = -0.986 Act-Int = -0.490 + N(occ)= 1.99724 1.86777 1.24986 0.87590 0.00923 + ||g|| = 1.852047e-04 Max(G)= 7.393899e-05 Rot=3,1 + ---- THE CAS-SCF GRADIENT HAS CONVERGED ---- + --- FINALIZING ORBITALS --- + ---- DOING ONE FINAL ITERATION FOR PRINTING ---- + --- Canonicalize Internal Space + --- Canonicalize External Space + +MACRO-ITERATION 9: + --- Inactive Energy E0 = -62.65975662 Eh + --- All densities will be recomputed +CI-ITERATION 0: + -75.886772599 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.942278805 0.000000000000 ( 0.00) + -75.878398065 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.898555517 Eh DE= 1.047340e-11 + --- Energy gap subspaces: Ext-Act = -0.986 Act-Int = -0.490 + N(occ)= 1.99727 1.86819 1.24986 0.87552 0.00917 + ||g|| = 1.852048e-04 Max(G)= -7.424536e-05 Rot=3,1 +-------------- +CASSCF RESULTS +-------------- + +Final CASSCF energy : -75.898555517 Eh -2065.3047 eV + + +--------------------------------------------- +CAS-SCF STATES FOR BLOCK 0 MULT= 3 NROOTS= 1 +--------------------------------------------- + +ROOT 0: E= -75.8867725988 Eh + 0.97192 [ 34]: 22110 + 0.02213 [ 29]: 21120 + + +--------------------------------------------- +CAS-SCF STATES FOR BLOCK 1 MULT= 1 NROOTS= 2 +--------------------------------------------- + +ROOT 0: E= -75.9422788049 Eh + 0.61981 [ 44]: 22200 + 0.33298 [ 38]: 21210 + 0.04270 [ 31]: 20220 +ROOT 1: E= -75.8783980652 Eh 1.738 eV 14020.2 cm**-1 + 0.95856 [ 43]: 22110 + 0.03541 [ 36]: 21120 + + +----------------------------- +SA-CASSCF TRANSITION ENERGIES +------------------------------ + +LOWEST ROOT (ROOT 0 ,MULT 1) = -75.942278805 Eh -2066.494 eV + +STATE ROOT MULT DE/a.u. DE/eV DE/cm**-1 + 1: 0 3 0.055506 1.510 12182.2 + 2: 1 1 0.063881 1.738 14020.2 + + +-------------- +DENSITY MATRIX +-------------- + + 0 1 2 3 4 + 0 1.997269 -0.000000 0.000000 0.000000 -0.000000 + 1 -0.000000 1.868187 0.000000 -0.000000 0.000000 + 2 0.000000 0.000000 1.249855 -0.000000 0.000000 + 3 0.000000 -0.000000 -0.000000 0.875519 0.000000 + 4 -0.000000 0.000000 0.000000 0.000000 0.009170 +Trace of the electron density: 6.000000 +Extracting Spin-Density from 2-RDM (MULT=3) ... done +Extracting Spin-Density from 2-RDM (MULT=1) ... done + +------------------- +SPIN-DENSITY MATRIX +------------------- + + 0 1 2 3 4 + 0 0.000140 -0.000375 0.000000 -0.002624 0.004666 + 1 -0.000375 0.011451 -0.000000 0.074043 -0.009953 + 2 0.000000 -0.000000 0.499758 0.000000 -0.000000 + 3 -0.002624 0.074043 0.000000 0.488188 -0.003354 + 4 0.004666 -0.009953 -0.000000 -0.003354 0.000463 +Trace of the spin density: 1.000000 + +----------------- +ENERGY COMPONENTS +----------------- + +One electron energy : -119.004898440 Eh -3238.2879 eV +Two electron energy : 35.666660206 Eh 970.5392 eV +Nuclear repulsion energy : 7.439682718 Eh 202.4441 eV + ---------------- + -75.898555517 + +Kinetic energy : 75.977885703 Eh 2067.4634 eV +Potential energy : -151.876441220 Eh -4132.7681 eV +Virial ratio : -1.998955878 + ---------------- + -75.898555517 + +Core energy : -62.659756616 Eh -1705.0587 eV + + +---------------------------- +LOEWDIN REDUCED ACTIVE MOs +---------------------------- + + 0 1 2 3 4 5 + -20.63695 -0.78525 -1.27511 -0.53536 -0.34200 -0.09359 + 2.00000 2.00000 1.99727 1.86819 1.24986 0.87552 + -------- -------- -------- -------- -------- -------- + 0 O s 99.3 0.1 73.1 0.0 0.0 3.7 + 0 O pz 0.0 0.0 0.0 0.0 91.8 0.0 + 0 O px 0.0 1.9 0.2 78.7 0.0 15.2 + 0 O py 0.0 68.8 3.1 1.4 0.0 0.8 + 1 H s 0.0 0.0 1.3 11.0 0.0 69.4 + 2 H s 0.1 24.9 9.1 0.2 0.0 2.0 + 2 H pz 0.0 0.0 0.0 0.0 7.4 0.0 + 2 H px 0.0 0.1 0.2 7.5 0.0 0.7 + 2 H py 0.6 2.4 9.9 0.1 0.0 0.4 + + 6 7 8 9 10 11 + 1.04427 0.05784 0.08937 0.17832 0.18774 0.24748 + 0.00917 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 O s 21.5 0.7 2.8 9.4 0.0 12.9 + 0 O pz 0.0 0.0 0.0 0.0 91.8 0.0 + 0 O px 53.6 0.3 0.9 15.0 0.0 26.9 + 0 O py 1.4 5.9 1.4 54.9 0.0 28.6 + 0 O dx2y2 2.7 0.1 0.1 0.1 0.0 5.1 + 1 H s 1.0 0.9 92.2 2.2 0.0 3.1 + 1 H px 0.7 0.7 1.1 0.1 0.0 6.4 + 2 H s 7.3 86.3 0.8 8.0 0.0 5.1 + 2 H px 8.7 0.4 0.2 0.1 0.0 3.3 + 2 H py 2.3 4.0 0.0 5.9 0.0 7.0 + + +------------------------------------------------------------- + Forming the transition density ... done in 0.0 sec +------------------------------------------------------------- +Memory for address arrays ... done +Make address arrays ... done +Memory for buffers ... done +Setting up spin-function prototypes ... (MAXOPEN=4) 2 4 6 done +Trivial cases - DOMO's ... done ( 0.0 MB) +Number of open shells ... 2 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Number of open shells ... 4 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Coupling container construction done +Memory for address arrays ... done +Make address arrays ... done +Memory for buffers ... done +Setting up spin-function prototypes ... (MAXOPEN=4) 0 2 4 6 done +Trivial cases - DOMO's ... done ( 0.0 MB) +Number of open shells ... 0 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Number of open shells ... 2 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Number of open shells ... 4 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Coupling container construction done + +-------------- +CASSCF TIMINGS +-------------- + +Total time ... 12.0 sec +Sum of individual times ... 11.3 sec ( 94.5%) + +Calculation of AO operators + F(Core) operator ... 0.1 sec ( 0.5%) + G(Act) operator ... 0.1 sec ( 1.0%) +Calculation of MO transformed quantities + J(MO) operators ... 2.3 sec ( 19.1%) + AO->MO one electron integrals ... 0.0 sec ( 0.0%) +Configuration interaction steps + CI-setup phase ... 0.2 sec ( 1.5%) + CI-solution phase ... 8.6 sec ( 72.0%) + Generation of densities ... 0.0 sec ( 0.1%) +Orbital improvement steps + Orbital gradient ... 0.0 sec ( 0.1%) + O(1) converger ... 0.0 sec ( 0.2%) +CPCM steps + Total CPCM time ... 0.0 sec ( 0.1%) +Properties ... 0.0 sec ( 0.0%) + SOC integral calculation ... 0.0 sec ( 0.0%) + SSC RMEs (incl. integrals) ... 0.0 sec ( 0.0%) + SOC RMEs ... 0.0 sec ( 0.0%) + +Maximum memory used throughout the entire CASSCF-calculation: 40.3 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +------------------------------------------------------------------------------ + ORCA PROPERTY INTEGRAL CALCULATIONS +------------------------------------------------------------------------------ + +GBWName ... ho-h_cas_aDZ_scanSA.gbw +Number of atoms ... 3 +Number of basis functions ... 47 +Max core memory ... 2000 MB + +Dipole integrals ... YES +Quadrupole integrals ... NO +Linear momentum integrals ... NO +Angular momentum integrals ... YES +Higher moments length integrals ... NO +Higher moments velocity integrals ... NO +Kinetic energy integrals ... NO +GIAO right hand sides ... NO +GIAO dipole derivative integrals ... NO +SOC integrals ... NO +EPR diamagnetic integrals (GIAO) ... NO +EPR gauge integrals ... NO +Field gradient integrals ... NO ( 0 nuclei) +Spin-dipole/Fermi contact integrals ... NO ( 0 nuclei) +Contact density integrals ... NO ( 0 nuclei) +Nucleus-orbit integrals ... NO ( 0 nuclei) +Geometric perturbations ... NO ( 3 nuclei) + +Choice of electric origin ... Center of mass +Position of electric origin ... ( -0.7713, -1.1908, -0.0080) +Choice of magnetic origin ... GIAO +Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) + +Calculating integrals ... Electric Dipole (Length) done ( 0.0 sec) +Calculating integrals ... Angular Momentum (ElOri) done ( 0.0 sec) + +Property integrals calculated in 0.0 sec + +Maximum memory used throughout the entire PROPINT-calculation: 3.7 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + ORCA-CASSCF +------------------------------------------------------------------------------- + +Setting up the integral package ... done + + +========================================== +CASSCF UV, CD spectra and dipole moments +========================================== + +---------------------------------------------------------------------------------------------------- + ABSORPTION SPECTRUM VIA TRANSITION ELECTRIC DIPOLE MOMENTS +---------------------------------------------------------------------------------------------------- + Transition Energy Energy Wavelength fosc(D2) D2 DX DY DZ + (eV) (cm-1) (nm) (au**2) (au) (au) (au) +---------------------------------------------------------------------------------------------------- + 0-1A -> 1-1A 1.738283 14020.2 713.3 0.000031259 0.00073 0.00000 -0.00000 -0.02709 + +------------------------------------------------------------------------------------------ + CD SPECTRUM VIA TRANSITION ELECTRIC DIPOLE MOMENTS +------------------------------------------------------------------------------------------ + Transition Energy Energy Wavelength R MX MY MZ + (eV) (cm-1) (nm) (1e40*cgs) (au) (au) (au) +------------------------------------------------------------------------------------------ + 0-1A -> 1-1A 1.738283 14020.2 713.3 -0.00000 -0.06971 -0.41012 -0.00000 +Calculating Transition_Moments ... + +-------------- +CASSCF TIMINGS +-------------- + +Total time ... 0.5 sec +Sum of individual times ... 0.2 sec ( 45.5%) + +Calculation of AO operators +Calculation of MO transformed quantities +Configuration interaction steps + CI-setup phase ... 0.2 sec ( 45.5%) +Orbital improvement steps + +Maximum memory used throughout the entire CASSCF-calculation: 40.3 MB + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -75.898555516918 +------------------------- -------------------- + + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) +Two-electron gradient (SHARK) ... done ( 0.0 sec) + +WARNING: THERE ARE 3 CONSTRAINED CARTESIAN COORDINATES + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 O : 0.017605874 0.072417347 0.000000000 + 2 H : -0.010449647 0.002084543 -0.000000000 + 3 H : -0.007156226 -0.074501890 -0.000000000 + +Difference to translation invariance: + : 0.0000000000 0.0000000000 0.0000000000 + +Difference to rotation invariance: + : -0.0000000000 0.0000000000 0.0000959912 + +Norm of the Cartesian gradient ... 0.1061580077 +RMS gradient ... 0.0353860026 +MAX gradient ... 0.0745018901 + +------- +TIMINGS +------- + +Total SCF gradient time .... 0.026 sec + +Densities .... 0.001 sec ( 5.4%) +One electron gradient .... 0.004 sec ( 16.1%) +Two electron gradient .... 0.020 sec ( 74.4%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 17.0 MB +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (2022 redundants) done +Validating the new internal coordinates .... (2022 redundants) done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 3 +Number of internal coordinates .... 3 +Current Energy .... -75.898555517 Eh +Current gradient norm .... 0.106158008 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.450 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.925805263 +Lowest eigenvalues of augmented Hessian: + -0.004402603 0.026391206 0.532043031 +Length of the computed step .... 0.408294087 +The final length of the internal step .... 0.302061924 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.1743955334 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0743686943 RMS(Int)= 0.1745227740 +Imposing constraints: + Iter 0: RMS(Cart)= 0.0000000021 RMS(Int)= 0.0000000001 +CONVERGED +done +Storing new coordinates .... done +The predicted energy change is .... -0.002232741 +Previously predicted energy change .... -0.003925309 +Actually observed energy change .... -0.004156011 +Ratio of predicted to observed change .... 1.058773053 +New trust radius .... 0.675000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0041560111 0.0000050000 NO + RMS gradient 0.0062611764 0.0001000000 NO + MAX gradient 0.0106429680 0.0003000000 NO + RMS step 0.1743955334 0.0020000000 NO + MAX step 0.3000000000 0.0040000000 NO + ........................................................ + Max(Bonds) 0.1588 Max(Angles) 2.02 + Max(Dihed) 0.00 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(H 1,O 0) 1.7073 -0.010643 0.1588 1.8661 + 2. B(H 2,O 0) 0.9000 -0.074824 0.0000 0.9000 C + 3. A(H 1,O 0,H 2) 100.09 0.002082 -2.02 98.07 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 8.327 %) +Internal coordinates : 0.000 s ( 0.463 %) +B/P matrices and projection : 0.000 s ( 3.274 %) +Hessian update/contruction : 0.001 s (46.370 %) +Making the step : 0.000 s ( 1.032 %) +Converting the step to Cartesian: 0.000 s ( 1.317 %) +Storing new data : 0.000 s (16.477 %) +Checking convergence : 0.000 s ( 0.285 %) +Final printing : 0.001 s (22.420 %) +Total time : 0.003 s + +Time for energy+gradient : 21.003 s +Time for complete geometry iter : 22.324 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 10 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + O -0.567519 -0.636230 -0.004254 + H 1.233790 -1.123504 -0.004254 + H -0.456840 0.256939 -0.004254 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 O 8.0000 0 15.999 -1.072455 -1.202300 -0.008039 + 1 H 1.0000 0 1.008 2.331526 -2.123115 -0.008039 + 2 H 1.0000 0 1.008 -0.863302 0.485544 -0.008039 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + H 1 0 0 1.866052410383 0.00000000 0.00000000 + H 1 2 0 0.899999999761 98.07294292 0.00000000 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + H 1 0 0 3.526328007167 0.00000000 0.00000000 + H 1 2 0 1.700753520078 98.07294292 0.00000000 + + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021, v3 2022-2024 +------------------------------------------------------------------------------ + + +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 3 +Number of basis functions ... 47 +Number of shells ... 25 +Maximum angular momentum ... 2 +Integral batch strategy ... SHARK/LIBINT Hybrid +RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) +Printlevel ... 1 +Contraction scheme used ... PARTIAL GENERAL contraction +Prescreening option ... SCHWARTZ + Thresh ... 2.500e-11 + Tcut ... 2.500e-12 + Tpresel ... 2.500e-12 +Coulomb Range Separation ... NOT USED +Exchange Range Separation ... NOT USED +Multipole approximations ... NOT USED +Finite Nucleus Model ... NOT USED +CABS basis ... NOT available +Auxiliary Coulomb fitting basis ... NOT available +Auxiliary J/K fitting basis ... NOT available +Auxiliary Correlation fitting basis ... NOT available +Auxiliary 'external' fitting basis ... NOT available + +Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 25 +Save PGC pre-screening integrals ... done ( 0.0 sec) Dimension = 25 +Calculate PGC overlap integrals ... done ( 0.0 sec) Dimension = 19 +Calculating pre-screening integrals (ORCA) ... done ( 0.1 sec) Dimension = 19 +Check shell pair data ... done ( 0.0 sec) +Shell pair information +Shell pair cut-off parameter TPreSel ... 2.5e-12 +Total number of shell pairs ... 325 +Shell pairs after pre-screening ... 325 +Total number of primitive shell pairs ... 505 +Primitive shell pairs kept ... 489 + la=0 lb=0: 136 shell pairs + la=1 lb=0: 112 shell pairs + la=1 lb=1: 28 shell pairs + la=2 lb=0: 32 shell pairs + la=2 lb=1: 14 shell pairs + la=2 lb=2: 3 shell pairs + +Calculating one electron integrals ... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 7.214896120635 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 2.734e-03 +Time for diagonalization ... 0.000 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.001 sec +Total time needed ... 0.005 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit +Diffuse basis detected: some atoms will have their outermost + angular grid increased by 1. + +Total number of grid points ... 13587 +Total number of batches ... 214 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4529 + +--------------------- +SHARK GRID GENERATION +--------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit +Diffuse basis detected: some atoms will have their outermost + angular grid increased by 1. +Steep s-basis detected: some atoms will have their radial + grid points doubled. + +Total number of grid points ... 20142 +Total number of batches ... 316 +Average number of points per batch ... 63 +Average number of grid points per atom ... 6714 +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 0.3 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 11.4 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +Occupation numbers will be reassigned to an Aufbau configuration + **** ENERGY FILE WAS UPDATED (ho-h_cas_aDZ_scanSA.en.tmp) **** +Finished Guess after 0.3 sec +Maximum memory used throughout the entire GUESS-calculation: 3.6 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + ORCA-CASSCF +------------------------------------------------------------------------------- + +Setting up the integral package ... Building the CAS space ... done (35 configurations for Mult=3) +Building the CAS space ... done (45 configurations for Mult=1) + +SYSTEM-SPECIFIC SETTINGS: +Number of active electrons ... 6 +Number of active orbitals ... 5 +Total number of electrons ... 10 +Total number of orbitals ... 41 + +Determined orbital ranges: + Internal 0 - 1 ( 2 orbitals) + Active 2 - 6 ( 5 orbitals) + External 7 - 40 ( 34 orbitals) +Number of rotation parameters ... 248 + +CI-STEP: +CI strategy ... General CI +Number of multiplicity blocks ... 2 +BLOCK 0 WEIGHT= 0.5000 + Multiplicity ... 3 + #(Configurations) ... 35 + #(CSFs) ... 45 + #(Roots) ... 1 + ROOT=0 WEIGHT= 0.500000 + +BLOCK 1 WEIGHT= 0.5000 + Multiplicity ... 1 + #(Configurations) ... 45 + #(CSFs) ... 50 + #(Roots) ... 2 + ROOT=0 WEIGHT= 0.250000 + ROOT=1 WEIGHT= 0.250000 + + PrintLevel ... 1 + N(GuessMat) ... 2048 + MaxDim(CI) ... 10 + MaxIter(CI) ... 64 + Energy Tolerance CI ... 2.50e-09 + Residual Tolerance CI ... 2.50e-09 + Shift(CI) ... 1.00e-04 + +INTEGRAL-TRANSFORMATION-STEP: + Algorithm ... EXACT + +ORBITAL-IMPROVEMENT-STEP: + Algorithm ... SuperCI(PT) + Default Parametrization ... CAYLEY + Act-Act rotations ... depends on algorithm used + + Note: SuperCI(PT) will ignore FreezeIE, FreezeAct and FreezeGrad. In general Default settings are encouraged. + In conjunction with ShiftUp, ShiftDn or GradScaling the performance of SuperCI(PT) is less optimal. + + MaxRot ... 2.00e-01 + Max. no of vectors (DIIS) ... 15 + DThresh (cut-off) metric ... 1.00e-06 + Switch step at gradient ... 3.00e-02 + Switch step at iteration ... 50 + Switch step to ... SuperCI(PT) + +SCF-SETTINGS: + Incremental ... on + RIJCOSX approximation ... off + RI-JK approximation ... off + AO integral handling ... DIRECT + Integral Neglect Thresh ... 2.50e-11 + Primitive cutoff TCut ... 2.50e-12 + Energy convergence tolerance ... 2.50e-08 + Orbital gradient convergence ... 2.50e-04 + Max. number of iterations ... 75 + + +FINAL ORBITALS: + Active Orbitals ... natural + Internal Orbitals ... canonical + External Orbitals ... canonical + +------------------ +CAS-SCF ITERATIONS +------------------ + + +MACRO-ITERATION 1: + --- Inactive Energy E0 = -62.78843406 Eh +CI-ITERATION 0: + -75.893184057 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.926010319 0.000000000000 ( 0.00) + -75.887747558 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + + <<<<<<<<<<<<<<<<<>>>>>>>>>>>>>>>>> + +BLOCK 0 MULT= 3 NROOTS= 1 +ROOT 0: E= -75.8931840565 Eh + 0.96370 [ 34]: 22110 + 0.03058 [ 29]: 21120 + 0.00250 [ 22]: 20112 + +BLOCK 1 MULT= 1 NROOTS= 2 +ROOT 0: E= -75.9260103189 Eh + 0.52646 [ 44]: 22200 + 0.41251 [ 38]: 21210 + 0.05733 [ 31]: 20220 +ROOT 1: E= -75.8877475580 Eh 1.041 eV 8397.7 cm**-1 + 0.95067 [ 43]: 22110 + 0.04339 [ 36]: 21120 + 0.00254 [ 27]: 20112 + + <<<<<<<<<<<<<<<<<>>>>>>>>>>>>>>>>> + + E(CAS)= -75.900031497 Eh DE= 0.000000e+00 + --- Energy gap subspaces: Ext-Act = -0.995 Act-Int = -0.487 + N(occ)= 1.99744 1.83501 1.24988 0.90877 0.00890 + ||g|| = 1.740041e-01 Max(G)= 1.422223e-01 Rot=5,0 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.026457383 Max(X)(20,6) = -0.011469623 + --- SFit(Active Orbitals) + +MACRO-ITERATION 2: + --- Inactive Energy E0 = -62.78177245 Eh +CI-ITERATION 0: + -75.894128956 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.927406224 0.000000000000 ( 0.00) + -75.888495792 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.901039982 Eh DE= -1.008484e-03 + --- Energy gap subspaces: Ext-Act = -1.006 Act-Int = -0.491 + N(occ)= 1.99745 1.83597 1.24988 0.90784 0.00886 + ||g|| = 1.986699e-02 Max(G)= -6.722469e-03 Rot=20,3 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.015519807 Max(X)(2,1) = 0.011639007 + --- SFit(Active Orbitals) + +MACRO-ITERATION 3: + --- Inactive Energy E0 = -62.78934483 Eh +CI-ITERATION 0: + -75.894148439 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.927669880 0.000000000000 ( 0.00) + -75.888456644 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.901105851 Eh DE= -6.586909e-05 + --- Energy gap subspaces: Ext-Act = -1.009 Act-Int = -0.482 + N(occ)= 1.99745 1.83625 1.24988 0.90758 0.00885 + ||g|| = 7.989261e-03 Max(G)= 2.410178e-03 Rot=20,5 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.007108328 Max(X)(2,1) = 0.004552090 + --- SFit(Active Orbitals) + +MACRO-ITERATION 4: + --- Inactive Energy E0 = -62.79418170 Eh +CI-ITERATION 0: + -75.894118882 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.927882153 0.000000000000 ( 0.00) + -75.888392723 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.901128160 Eh DE= -2.230888e-05 + --- Energy gap subspaces: Ext-Act = -1.013 Act-Int = -0.475 + N(occ)= 1.99744 1.83648 1.24988 0.90736 0.00884 + ||g|| = 1.692304e-03 Max(G)= -6.323896e-04 Rot=5,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.006409411 Max(X)(2,1) = 0.005982794 + --- SFit(Active Orbitals) + +MACRO-ITERATION 5: + --- Inactive Energy E0 = -62.79906880 Eh +CI-ITERATION 0: + -75.894106006 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.927929923 0.000000000000 ( 0.00) + -75.888381851 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.901130947 Eh DE= -2.787048e-06 + --- Energy gap subspaces: Ext-Act = -1.014 Act-Int = -0.468 + N(occ)= 1.99743 1.83654 1.24988 0.90731 0.00884 + ||g|| = 1.137668e-03 Max(G)= 3.874405e-04 Rot=5,0 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.004469394 Max(X)(2,1) = 0.004276841 + --- SFit(Active Orbitals) + +MACRO-ITERATION 6: + --- Inactive Energy E0 = -62.80742117 Eh +CI-ITERATION 0: + -75.894101149 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.927949222 0.000000000000 ( 0.00) + -75.888377238 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.901132190 Eh DE= -1.242749e-06 + --- Energy gap subspaces: Ext-Act = -1.015 Act-Int = -0.457 + N(occ)= 1.99742 1.83665 1.24988 0.90722 0.00884 + ||g|| = 6.790153e-04 Max(G)= -2.146341e-04 Rot=17,5 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.002045842 Max(X)(2,1) = 0.001904415 + --- SFit(Active Orbitals) + +MACRO-ITERATION 7: + --- Inactive Energy E0 = -62.81122382 Eh +CI-ITERATION 0: + -75.894103691 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.927942317 0.000000000000 ( 0.00) + -75.888379975 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.901132418 Eh DE= -2.288286e-07 + --- Energy gap subspaces: Ext-Act = -1.015 Act-Int = -0.452 + N(occ)= 1.99742 1.83669 1.24988 0.90718 0.00884 + ||g|| = 3.195298e-04 Max(G)= -1.224933e-04 Rot=3,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.001645085 Max(X)(2,1) = 0.001346118 + --- SFit(Active Orbitals) + +MACRO-ITERATION 8: + --- Inactive Energy E0 = -62.80982870 Eh +CI-ITERATION 0: + -75.894103039 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.927943472 0.000000000000 ( 0.00) + -75.888379798 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.901132337 Eh DE= 8.159599e-08 + --- Energy gap subspaces: Ext-Act = -1.015 Act-Int = -0.454 + N(occ)= 1.99742 1.83668 1.24988 0.90718 0.00884 + ||g|| = 4.140873e-04 Max(G)= -1.182780e-04 Rot=6,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.001614987 Max(X)(2,1) = 0.001346091 + --- SFit(Active Orbitals) + +MACRO-ITERATION 9: + --- Inactive Energy E0 = -62.79137046 Eh +CI-ITERATION 0: + -75.894108860 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.927920925 0.000000000000 ( 0.00) + -75.888387447 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.901131523 Eh DE= 8.136276e-07 + --- Energy gap subspaces: Ext-Act = -1.012 Act-Int = -0.479 + N(occ)= 1.99744 1.83661 1.24988 0.90723 0.00884 + ||g|| = 6.874432e-04 Max(G)= -2.143562e-04 Rot=21,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.000542858 Max(X)(2,1) = 0.000354010 + --- SFit(Active Orbitals) + +MACRO-ITERATION 10: + --- Inactive Energy E0 = -62.78660873 Eh +CI-ITERATION 0: + -75.894113359 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.927909020 0.000000000000 ( 0.00) + -75.888390458 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.901131549 Eh DE= -2.600575e-08 + --- Energy gap subspaces: Ext-Act = -1.011 Act-Int = -0.486 + N(occ)= 1.99744 1.83661 1.24988 0.90723 0.00884 + ||g|| = 2.625129e-04 Max(G)= -1.555681e-04 Rot=6,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.000246010 Max(X)(2,1) = 0.000135672 + --- SFit(Active Orbitals) + +MACRO-ITERATION 11: + --- Inactive Energy E0 = -62.78637794 Eh +CI-ITERATION 0: + -75.894114647 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.927906756 0.000000000000 ( 0.00) + -75.888390225 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.901131569 Eh DE= -1.969198e-08 + --- Energy gap subspaces: Ext-Act = -1.011 Act-Int = -0.486 + N(occ)= 1.99744 1.83662 1.24988 0.90722 0.00885 + ||g|| = 8.196889e-05 Max(G)= 2.429026e-05 Rot=20,1 + ---- THE CAS-SCF ENERGY HAS CONVERGED ---- + ---- THE CAS-SCF GRADIENT HAS CONVERGED ---- + --- FINALIZING ORBITALS --- + ---- DOING ONE FINAL ITERATION FOR PRINTING ---- + --- Canonicalize Internal Space + --- Canonicalize External Space + +MACRO-ITERATION 12: + --- Inactive Energy E0 = -62.78637794 Eh + --- All densities will be recomputed +CI-ITERATION 0: + -75.894114647 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.927906756 0.000000000000 ( 0.00) + -75.888390225 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.901131569 Eh DE= 2.999911e-11 + --- Energy gap subspaces: Ext-Act = -1.011 Act-Int = -0.486 + N(occ)= 1.99746 1.83723 1.24988 0.90661 0.00882 + ||g|| = 8.196890e-05 Max(G)= 2.719604e-05 Rot=19,1 +-------------- +CASSCF RESULTS +-------------- + +Final CASSCF energy : -75.901131569 Eh -2065.3748 eV + + +--------------------------------------------- +CAS-SCF STATES FOR BLOCK 0 MULT= 3 NROOTS= 1 +--------------------------------------------- + +ROOT 0: E= -75.8941146470 Eh + 0.97242 [ 34]: 22110 + 0.02188 [ 29]: 21120 + 0.00253 [ 22]: 20112 + + +--------------------------------------------- +CAS-SCF STATES FOR BLOCK 1 MULT= 1 NROOTS= 2 +--------------------------------------------- + +ROOT 0: E= -75.9279067564 Eh + 0.49615 [ 44]: 22200 + 0.45406 [ 38]: 21210 + 0.04602 [ 31]: 20220 +ROOT 1: E= -75.8883902248 Eh 1.075 eV 8672.9 cm**-1 + 0.96113 [ 43]: 22110 + 0.03318 [ 36]: 21120 + 0.00257 [ 27]: 20112 + + +----------------------------- +SA-CASSCF TRANSITION ENERGIES +------------------------------ + +LOWEST ROOT (ROOT 0 ,MULT 1) = -75.927906756 Eh -2066.103 eV + +STATE ROOT MULT DE/a.u. DE/eV DE/cm**-1 + 1: 0 3 0.033792 0.920 7416.5 + 2: 1 1 0.039517 1.075 8672.9 + + +-------------- +DENSITY MATRIX +-------------- + + 0 1 2 3 4 + 0 1.997462 -0.000000 -0.000000 -0.000000 -0.000000 + 1 -0.000000 1.837227 0.000000 0.000000 0.000000 + 2 -0.000000 0.000000 1.249876 0.000000 0.000000 + 3 -0.000000 0.000000 0.000000 0.906614 -0.000000 + 4 -0.000000 0.000000 0.000000 -0.000000 0.008821 +Trace of the electron density: 6.000000 +Extracting Spin-Density from 2-RDM (MULT=3) ... done +Extracting Spin-Density from 2-RDM (MULT=1) ... done + +------------------- +SPIN-DENSITY MATRIX +------------------- + + 0 1 2 3 4 + 0 0.000109 -0.000311 -0.000000 0.002015 0.004450 + 1 -0.000311 0.011286 -0.000000 -0.073616 -0.009525 + 2 -0.000000 -0.000000 0.499781 -0.000000 -0.000000 + 3 0.002015 -0.073616 -0.000000 0.488473 0.002767 + 4 0.004450 -0.009525 -0.000000 0.002767 0.000352 +Trace of the spin density: 1.000000 + +----------------- +ENERGY COMPONENTS +----------------- + +One electron energy : -118.602045732 Eh -3227.3257 eV +Two electron energy : 35.486018042 Eh 965.6236 eV +Nuclear repulsion energy : 7.214896121 Eh 196.3273 eV + ---------------- + -75.901131569 + +Kinetic energy : 75.969199099 Eh 2067.2270 eV +Potential energy : -151.870330667 Eh -4132.6018 eV +Virial ratio : -1.999104011 + ---------------- + -75.901131569 + +Core energy : -62.786377944 Eh -1708.5042 eV + + +---------------------------- +LOEWDIN REDUCED ACTIVE MOs +---------------------------- + + 0 1 2 3 4 5 + -20.63050 -0.78221 -1.26827 -0.51390 -0.33708 -0.11929 + 2.00000 2.00000 1.99746 1.83723 1.24988 0.90661 + -------- -------- -------- -------- -------- -------- + 0 O s 99.3 0.1 74.0 0.0 0.0 2.7 + 0 O pz 0.0 0.0 0.0 0.0 92.0 0.0 + 0 O px 0.0 2.3 0.2 80.1 0.0 12.9 + 0 O py 0.0 68.4 3.3 2.0 0.0 0.8 + 1 H s 0.0 0.0 0.9 8.8 0.0 75.8 + 2 H s 0.1 25.1 9.3 0.1 0.0 1.7 + 2 H pz 0.0 0.0 0.0 0.0 7.5 0.0 + 2 H px 0.0 0.1 0.3 7.6 0.0 0.6 + 2 H py 0.6 2.4 10.0 0.1 0.0 0.3 + + 6 7 8 9 10 11 + 1.06874 0.05746 0.08721 0.17897 0.18930 0.24799 + 0.00882 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 O s 21.3 0.6 2.0 9.4 0.0 15.1 + 0 O pz 0.0 0.0 0.0 0.0 91.2 0.0 + 0 O px 54.4 0.3 0.6 14.3 0.0 24.0 + 0 O py 1.5 5.0 1.6 55.9 0.0 28.2 + 1 H s 0.7 0.9 93.5 1.9 0.0 2.7 + 1 H pz 0.0 0.0 0.0 0.0 5.5 0.0 + 1 H px 0.6 0.6 1.5 0.1 0.0 7.3 + 2 H s 6.6 87.2 0.3 8.1 0.0 5.7 + 2 H px 8.9 0.5 0.1 0.1 0.0 2.9 + 2 H py 2.1 4.0 0.0 5.7 0.0 8.1 + + +------------------------------------------------------------- + Forming the transition density ... done in 0.0 sec +------------------------------------------------------------- +Memory for address arrays ... done +Make address arrays ... done +Memory for buffers ... done +Setting up spin-function prototypes ... (MAXOPEN=4) 2 4 6 done +Trivial cases - DOMO's ... done ( 0.0 MB) +Number of open shells ... 2 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Number of open shells ... 4 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Coupling container construction done +Memory for address arrays ... done +Make address arrays ... done +Memory for buffers ... done +Setting up spin-function prototypes ... (MAXOPEN=4) 0 2 4 6 done +Trivial cases - DOMO's ... done ( 0.0 MB) +Number of open shells ... 0 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Number of open shells ... 2 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Number of open shells ... 4 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Coupling container construction done + +-------------- +CASSCF TIMINGS +-------------- + +Total time ... 6.5 sec +Sum of individual times ... 6.0 sec ( 92.3%) + +Calculation of AO operators + F(Core) operator ... 0.1 sec ( 1.0%) + G(Act) operator ... 0.2 sec ( 2.6%) +Calculation of MO transformed quantities + J(MO) operators ... 2.8 sec ( 42.5%) + AO->MO one electron integrals ... 0.0 sec ( 0.0%) +Configuration interaction steps + CI-setup phase ... 0.2 sec ( 2.6%) + CI-solution phase ... 2.7 sec ( 41.8%) + Generation of densities ... 0.0 sec ( 0.3%) +Orbital improvement steps + Orbital gradient ... 0.0 sec ( 0.1%) + O(1) converger ... 0.1 sec ( 1.0%) +CPCM steps + Total CPCM time ... 0.0 sec ( 0.1%) +Properties ... 0.0 sec ( 0.1%) + SOC integral calculation ... 0.0 sec ( 0.0%) + SSC RMEs (incl. integrals) ... 0.0 sec ( 0.0%) + SOC RMEs ... 0.0 sec ( 0.0%) + +Maximum memory used throughout the entire CASSCF-calculation: 40.4 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +------------------------------------------------------------------------------ + ORCA PROPERTY INTEGRAL CALCULATIONS +------------------------------------------------------------------------------ + +GBWName ... ho-h_cas_aDZ_scanSA.gbw +Number of atoms ... 3 +Number of basis functions ... 47 +Max core memory ... 2000 MB + +Dipole integrals ... YES +Quadrupole integrals ... NO +Linear momentum integrals ... NO +Angular momentum integrals ... YES +Higher moments length integrals ... NO +Higher moments velocity integrals ... NO +Kinetic energy integrals ... NO +GIAO right hand sides ... NO +GIAO dipole derivative integrals ... NO +SOC integrals ... NO +EPR diamagnetic integrals (GIAO) ... NO +EPR gauge integrals ... NO +Field gradient integrals ... NO ( 0 nuclei) +Spin-dipole/Fermi contact integrals ... NO ( 0 nuclei) +Contact density integrals ... NO ( 0 nuclei) +Nucleus-orbit integrals ... NO ( 0 nuclei) +Geometric perturbations ... NO ( 3 nuclei) + +Choice of electric origin ... Center of mass +Position of electric origin ... ( -0.8703, -1.1594, -0.0080) +Choice of magnetic origin ... GIAO +Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) + +Calculating integrals ... Electric Dipole (Length) done ( 0.0 sec) +Calculating integrals ... Angular Momentum (ElOri) done ( 0.0 sec) + +Property integrals calculated in 0.0 sec + +Maximum memory used throughout the entire PROPINT-calculation: 3.7 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + ORCA-CASSCF +------------------------------------------------------------------------------- + +Setting up the integral package ... done + + +========================================== +CASSCF UV, CD spectra and dipole moments +========================================== + +---------------------------------------------------------------------------------------------------- + ABSORPTION SPECTRUM VIA TRANSITION ELECTRIC DIPOLE MOMENTS +---------------------------------------------------------------------------------------------------- + Transition Energy Energy Wavelength fosc(D2) D2 DX DY DZ + (eV) (cm-1) (nm) (au**2) (au) (au) (au) +---------------------------------------------------------------------------------------------------- + 0-1A -> 1-1A 1.075299 8672.9 1153.0 0.000010902 0.00041 -0.00000 0.00000 -0.02034 + +------------------------------------------------------------------------------------------ + CD SPECTRUM VIA TRANSITION ELECTRIC DIPOLE MOMENTS +------------------------------------------------------------------------------------------ + Transition Energy Energy Wavelength R MX MY MZ + (eV) (cm-1) (nm) (1e40*cgs) (au) (au) (au) +------------------------------------------------------------------------------------------ + 0-1A -> 1-1A 1.075299 8672.9 1153.0 0.00000 -0.08101 -0.43441 0.00000 +Calculating Transition_Moments ... + +-------------- +CASSCF TIMINGS +-------------- + +Total time ... 0.5 sec +Sum of individual times ... 0.2 sec ( 43.8%) + +Calculation of AO operators +Calculation of MO transformed quantities +Configuration interaction steps + CI-setup phase ... 0.2 sec ( 43.8%) +Orbital improvement steps + +Maximum memory used throughout the entire CASSCF-calculation: 40.4 MB + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -75.901131568793 +------------------------- -------------------- + + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) +Two-electron gradient (SHARK) ... done ( 0.0 sec) + +WARNING: THERE ARE 3 CONSTRAINED CARTESIAN COORDINATES + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 O : 0.016231772 0.072400376 0.000000000 + 2 H : -0.006369430 0.001364926 0.000000000 + 3 H : -0.009862341 -0.073765302 0.000000000 + +Difference to translation invariance: + : 0.0000000000 0.0000000000 0.0000000000 + +Difference to rotation invariance: + : -0.0000000000 0.0000000000 -0.0000010280 + +Norm of the Cartesian gradient ... 0.1052915152 +RMS gradient ... 0.0350971717 +MAX gradient ... 0.0737653022 + +------- +TIMINGS +------- + +Total SCF gradient time .... 0.027 sec + +Densities .... 0.002 sec ( 6.1%) +One electron gradient .... 0.004 sec ( 15.3%) +Two electron gradient .... 0.021 sec ( 75.1%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 17.2 MB +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (2022 redundants) done +Validating the new internal coordinates .... (2022 redundants) done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 3 +Number of internal coordinates .... 3 +Current Energy .... -75.901131569 Eh +Current gradient norm .... 0.105291515 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.675 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.928971105 +Lowest eigenvalues of augmented Hessian: + -0.002630747 0.016567022 0.516587487 +Length of the computed step .... 0.398453994 +The final length of the internal step .... 0.303565994 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.1752639084 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0731234434 RMS(Int)= 0.1753419887 +Imposing constraints: + Iter 0: RMS(Cart)= 0.0000000040 RMS(Int)= 0.0000000002 +CONVERGED +done +Storing new coordinates .... done +The predicted energy change is .... -0.001330612 +Previously predicted energy change .... -0.002232741 +Actually observed energy change .... -0.002576052 +Ratio of predicted to observed change .... 1.153762059 +New trust radius .... 0.700000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0025760519 0.0000050000 NO + RMS gradient 0.0038208281 0.0001000000 NO + MAX gradient 0.0065048055 0.0003000000 NO + RMS step 0.1752639084 0.0020000000 NO + MAX step 0.3000000000 0.0040000000 NO + ........................................................ + Max(Bonds) 0.1588 Max(Angles) 2.66 + Max(Dihed) 0.00 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(H 1,O 0) 1.8661 -0.006505 0.1588 2.0248 + 2. B(H 2,O 0) 0.9000 -0.074418 0.0000 0.9000 C + 3. A(H 1,O 0,H 2) 98.07 0.001218 -2.66 95.41 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 8.371 %) +Internal coordinates : 0.000 s ( 0.415 %) +B/P matrices and projection : 0.000 s ( 3.079 %) +Hessian update/contruction : 0.001 s (47.734 %) +Making the step : 0.000 s ( 0.934 %) +Converting the step to Cartesian: 0.000 s ( 1.176 %) +Storing new data : 0.001 s (18.021 %) +Checking convergence : 0.000 s ( 0.242 %) +Final printing : 0.001 s (19.889 %) +Total time : 0.003 s + +Time for energy+gradient : 15.569 s +Time for complete geometry iter : 16.881 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 11 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + O -0.633068 -0.616191 -0.004254 + H 1.318299 -1.156566 -0.004254 + H -0.475799 0.269961 -0.004254 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 O 8.0000 0 15.999 -1.196325 -1.164433 -0.008039 + 1 H 1.0000 0 1.008 2.491224 -2.185593 -0.008039 + 2 H 1.0000 0 1.008 -0.899130 0.510153 -0.008039 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + H 1 0 0 2.024805572099 0.00000000 0.00000000 + H 1 2 0 0.899999999814 95.41481903 0.00000000 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + H 1 0 0 3.826328005704 0.00000000 0.00000000 + H 1 2 0 1.700753520177 95.41481903 0.00000000 + + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021, v3 2022-2024 +------------------------------------------------------------------------------ + + +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 3 +Number of basis functions ... 47 +Number of shells ... 25 +Maximum angular momentum ... 2 +Integral batch strategy ... SHARK/LIBINT Hybrid +RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) +Printlevel ... 1 +Contraction scheme used ... PARTIAL GENERAL contraction +Prescreening option ... SCHWARTZ + Thresh ... 2.500e-11 + Tcut ... 2.500e-12 + Tpresel ... 2.500e-12 +Coulomb Range Separation ... NOT USED +Exchange Range Separation ... NOT USED +Multipole approximations ... NOT USED +Finite Nucleus Model ... NOT USED +CABS basis ... NOT available +Auxiliary Coulomb fitting basis ... NOT available +Auxiliary J/K fitting basis ... NOT available +Auxiliary Correlation fitting basis ... NOT available +Auxiliary 'external' fitting basis ... NOT available + +Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 25 +Save PGC pre-screening integrals ... done ( 0.0 sec) Dimension = 25 +Calculate PGC overlap integrals ... done ( 0.0 sec) Dimension = 19 +Calculating pre-screening integrals (ORCA) ... done ( 0.1 sec) Dimension = 19 +Check shell pair data ... done ( 0.0 sec) +Shell pair information +Shell pair cut-off parameter TPreSel ... 2.5e-12 +Total number of shell pairs ... 325 +Shell pairs after pre-screening ... 325 +Total number of primitive shell pairs ... 505 +Primitive shell pairs kept ... 489 + la=0 lb=0: 136 shell pairs + la=1 lb=0: 112 shell pairs + la=1 lb=1: 28 shell pairs + la=2 lb=0: 32 shell pairs + la=2 lb=1: 14 shell pairs + la=2 lb=2: 3 shell pairs + +Calculating one electron integrals ... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 7.025443812167 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 2.745e-03 +Time for diagonalization ... 0.001 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.001 sec +Total time needed ... 0.005 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit +Diffuse basis detected: some atoms will have their outermost + angular grid increased by 1. + +Total number of grid points ... 13596 +Total number of batches ... 214 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4532 + +--------------------- +SHARK GRID GENERATION +--------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit +Diffuse basis detected: some atoms will have their outermost + angular grid increased by 1. +Steep s-basis detected: some atoms will have their radial + grid points doubled. + +Total number of grid points ... 20154 +Total number of batches ... 317 +Average number of points per batch ... 63 +Average number of grid points per atom ... 6718 +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 0.3 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 11.4 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +Occupation numbers will be reassigned to an Aufbau configuration + **** ENERGY FILE WAS UPDATED (ho-h_cas_aDZ_scanSA.en.tmp) **** +Finished Guess after 0.3 sec +Maximum memory used throughout the entire GUESS-calculation: 3.6 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + ORCA-CASSCF +------------------------------------------------------------------------------- + +Setting up the integral package ... Building the CAS space ... done (35 configurations for Mult=3) +Building the CAS space ... done (45 configurations for Mult=1) + +SYSTEM-SPECIFIC SETTINGS: +Number of active electrons ... 6 +Number of active orbitals ... 5 +Total number of electrons ... 10 +Total number of orbitals ... 41 + +Determined orbital ranges: + Internal 0 - 1 ( 2 orbitals) + Active 2 - 6 ( 5 orbitals) + External 7 - 40 ( 34 orbitals) +Number of rotation parameters ... 248 + +CI-STEP: +CI strategy ... General CI +Number of multiplicity blocks ... 2 +BLOCK 0 WEIGHT= 0.5000 + Multiplicity ... 3 + #(Configurations) ... 35 + #(CSFs) ... 45 + #(Roots) ... 1 + ROOT=0 WEIGHT= 0.500000 + +BLOCK 1 WEIGHT= 0.5000 + Multiplicity ... 1 + #(Configurations) ... 45 + #(CSFs) ... 50 + #(Roots) ... 2 + ROOT=0 WEIGHT= 0.250000 + ROOT=1 WEIGHT= 0.250000 + + PrintLevel ... 1 + N(GuessMat) ... 2048 + MaxDim(CI) ... 10 + MaxIter(CI) ... 64 + Energy Tolerance CI ... 2.50e-09 + Residual Tolerance CI ... 2.50e-09 + Shift(CI) ... 1.00e-04 + +INTEGRAL-TRANSFORMATION-STEP: + Algorithm ... EXACT + +ORBITAL-IMPROVEMENT-STEP: + Algorithm ... SuperCI(PT) + Default Parametrization ... CAYLEY + Act-Act rotations ... depends on algorithm used + + Note: SuperCI(PT) will ignore FreezeIE, FreezeAct and FreezeGrad. In general Default settings are encouraged. + In conjunction with ShiftUp, ShiftDn or GradScaling the performance of SuperCI(PT) is less optimal. + + MaxRot ... 2.00e-01 + Max. no of vectors (DIIS) ... 15 + DThresh (cut-off) metric ... 1.00e-06 + Switch step at gradient ... 3.00e-02 + Switch step at iteration ... 50 + Switch step to ... SuperCI(PT) + +SCF-SETTINGS: + Incremental ... on + RIJCOSX approximation ... off + RI-JK approximation ... off + AO integral handling ... DIRECT + Integral Neglect Thresh ... 2.50e-11 + Primitive cutoff TCut ... 2.50e-12 + Energy convergence tolerance ... 2.50e-08 + Orbital gradient convergence ... 2.50e-04 + Max. number of iterations ... 75 + + +FINAL ORBITALS: + Active Orbitals ... natural + Internal Orbitals ... canonical + External Orbitals ... canonical + +------------------ +CAS-SCF ITERATIONS +------------------ + + +MACRO-ITERATION 1: + --- Inactive Energy E0 = -62.89419623 Eh +CI-ITERATION 0: + -75.898268269 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.916413701 0.000000000000 ( 0.00) + -75.894615096 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + + <<<<<<<<<<<<<<<<<>>>>>>>>>>>>>>>>> + +BLOCK 0 MULT= 3 NROOTS= 1 +ROOT 0: E= -75.8982682692 Eh + 0.96586 [ 34]: 22110 + 0.02862 [ 29]: 21120 + 0.00262 [ 22]: 20112 + +BLOCK 1 MULT= 1 NROOTS= 2 +ROOT 0: E= -75.9164137006 Eh + 0.52776 [ 38]: 21210 + 0.41091 [ 44]: 22200 + 0.05814 [ 31]: 20220 +ROOT 1: E= -75.8946150956 Eh 0.593 eV 4784.2 cm**-1 + 0.95547 [ 43]: 22110 + 0.03893 [ 36]: 21120 + 0.00265 [ 27]: 20112 + + <<<<<<<<<<<<<<<<<>>>>>>>>>>>>>>>>> + + E(CAS)= -75.901891334 Eh DE= 0.000000e+00 + --- Energy gap subspaces: Ext-Act = -1.019 Act-Int = -0.484 + N(occ)= 1.99760 1.80810 1.24990 0.93578 0.00863 + ||g|| = 1.311159e-01 Max(G)= 9.635228e-02 Rot=5,0 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.022021225 Max(X)(20,6) = 0.009334831 + --- SFit(Active Orbitals) + +MACRO-ITERATION 2: + --- Inactive Energy E0 = -62.89218275 Eh +CI-ITERATION 0: + -75.898971258 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.917408591 0.000000000000 ( 0.00) + -75.895193002 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.902636027 Eh DE= -7.446936e-04 + --- Energy gap subspaces: Ext-Act = -1.027 Act-Int = -0.484 + N(occ)= 1.99762 1.80915 1.24990 0.93475 0.00859 + ||g|| = 1.845107e-02 Max(G)= 7.176070e-03 Rot=20,3 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.017649662 Max(X)(2,1) = -0.014980185 + --- SFit(Active Orbitals) + +MACRO-ITERATION 3: + --- Inactive Energy E0 = -62.89956238 Eh +CI-ITERATION 0: + -75.898990504 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.917554242 0.000000000000 ( 0.00) + -75.895184678 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.902679982 Eh DE= -4.395485e-05 + --- Energy gap subspaces: Ext-Act = -1.029 Act-Int = -0.474 + N(occ)= 1.99761 1.80940 1.24990 0.93450 0.00859 + ||g|| = 9.827837e-03 Max(G)= 3.680675e-03 Rot=20,3 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.010518538 Max(X)(2,1) = -0.008327912 + --- SFit(Active Orbitals) + +MACRO-ITERATION 4: + --- Inactive Energy E0 = -62.90964242 Eh +CI-ITERATION 0: + -75.898980442 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.917747208 0.000000000000 ( 0.00) + -75.895142389 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.902712620 Eh DE= -3.263836e-05 + --- Energy gap subspaces: Ext-Act = -1.033 Act-Int = -0.461 + N(occ)= 1.99760 1.80978 1.24990 0.93414 0.00858 + ||g|| = 1.833103e-03 Max(G)= -9.911911e-04 Rot=3,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.007466044 Max(X)(2,1) = -0.006727561 + --- SFit(Active Orbitals) + +MACRO-ITERATION 5: + --- Inactive Energy E0 = -62.91880018 Eh +CI-ITERATION 0: + -75.898972909 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.917795423 0.000000000000 ( 0.00) + -75.895133717 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.902718740 Eh DE= -6.119206e-06 + --- Energy gap subspaces: Ext-Act = -1.034 Act-Int = -0.449 + N(occ)= 1.99759 1.80992 1.24990 0.93401 0.00858 + ||g|| = 1.623070e-03 Max(G)= -4.500548e-04 Rot=21,3 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.003456684 Max(X)(2,1) = -0.003140645 + --- SFit(Active Orbitals) + +MACRO-ITERATION 6: + --- Inactive Energy E0 = -62.92508762 Eh +CI-ITERATION 0: + -75.898976108 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.917790130 0.000000000000 ( 0.00) + -75.895138925 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.902720317 Eh DE= -1.577759e-06 + --- Energy gap subspaces: Ext-Act = -1.034 Act-Int = -0.441 + N(occ)= 1.99758 1.81000 1.24989 0.93395 0.00858 + ||g|| = 5.945943e-04 Max(G)= -1.689771e-04 Rot=21,3 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.000757543 Max(X)(2,1) = -0.000689517 + --- SFit(Active Orbitals) + +MACRO-ITERATION 7: + --- Inactive Energy E0 = -62.92638000 Eh +CI-ITERATION 0: + -75.898977677 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.917785465 0.000000000000 ( 0.00) + -75.895140782 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.902720400 Eh DE= -8.274121e-08 + --- Energy gap subspaces: Ext-Act = -1.034 Act-Int = -0.439 + N(occ)= 1.99758 1.81001 1.24989 0.93393 0.00858 + ||g|| = 1.897042e-04 Max(G)= 1.002552e-04 Rot=6,1 + ---- THE CAS-SCF GRADIENT HAS CONVERGED ---- + --- FINALIZING ORBITALS --- + ---- DOING ONE FINAL ITERATION FOR PRINTING ---- + --- Canonicalize Internal Space + --- Canonicalize External Space + +MACRO-ITERATION 8: + --- Inactive Energy E0 = -62.92638000 Eh + --- All densities will be recomputed +CI-ITERATION 0: + -75.898977677 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.917785465 0.000000000000 ( 0.00) + -75.895140782 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.902720400 Eh DE= -8.058976e-11 + --- Energy gap subspaces: Ext-Act = -1.034 Act-Int = -0.439 + N(occ)= 1.99759 1.81077 1.24989 0.93319 0.00856 + ||g|| = 1.897042e-04 Max(G)= -1.003138e-04 Rot=6,1 +-------------- +CASSCF RESULTS +-------------- + +Final CASSCF energy : -75.902720400 Eh -2065.4180 eV + + +--------------------------------------------- +CAS-SCF STATES FOR BLOCK 0 MULT= 3 NROOTS= 1 +--------------------------------------------- + +ROOT 0: E= -75.8989776771 Eh + 0.97535 [ 34]: 22110 + 0.01917 [ 29]: 21120 + 0.00265 [ 22]: 20112 + + +--------------------------------------------- +CAS-SCF STATES FOR BLOCK 1 MULT= 1 NROOTS= 2 +--------------------------------------------- + +ROOT 0: E= -75.9177854646 Eh + 0.57613 [ 38]: 21210 + 0.37699 [ 44]: 22200 + 0.04358 [ 31]: 20220 +ROOT 1: E= -75.8951407822 Eh 0.616 eV 4969.9 cm**-1 + 0.96653 [ 43]: 22110 + 0.02805 [ 36]: 21120 + 0.00267 [ 27]: 20112 + + +----------------------------- +SA-CASSCF TRANSITION ENERGIES +------------------------------ + +LOWEST ROOT (ROOT 0 ,MULT 1) = -75.917785465 Eh -2065.828 eV + +STATE ROOT MULT DE/a.u. DE/eV DE/cm**-1 + 1: 0 3 0.018808 0.512 4127.8 + 2: 1 1 0.022645 0.616 4969.9 + + +-------------- +DENSITY MATRIX +-------------- + + 0 1 2 3 4 + 0 1.997587 -0.000000 0.000000 0.000000 -0.000000 + 1 -0.000000 1.810768 -0.000000 -0.000000 0.000000 + 2 0.000000 -0.000000 1.249895 0.000000 0.000000 + 3 0.000000 -0.000000 0.000000 0.933191 -0.000000 + 4 -0.000000 0.000000 0.000000 -0.000000 0.008559 +Trace of the electron density: 6.000000 +Extracting Spin-Density from 2-RDM (MULT=3) ... done +Extracting Spin-Density from 2-RDM (MULT=1) ... done + +------------------- +SPIN-DENSITY MATRIX +------------------- + + 0 1 2 3 4 + 0 0.000084 0.000239 -0.000000 -0.001512 0.004004 + 1 0.000239 0.009877 -0.000000 -0.069000 0.008796 + 2 -0.000000 -0.000000 0.499806 -0.000000 0.000000 + 3 -0.001512 -0.069000 -0.000000 0.489974 -0.002266 + 4 0.004004 0.008796 0.000000 -0.002266 0.000258 +Trace of the spin density: 1.000000 + +----------------- +ENERGY COMPONENTS +----------------- + +One electron energy : -118.250114548 Eh -3217.7492 eV +Two electron energy : 35.321950336 Eh 961.1591 eV +Nuclear repulsion energy : 7.025443812 Eh 191.1720 eV + ---------------- + -75.902720400 + +Kinetic energy : 75.963868192 Eh 2067.0819 eV +Potential energy : -151.866588592 Eh -4132.5000 eV +Virial ratio : -1.999195041 + ---------------- + -75.902720400 + +Core energy : -62.926379996 Eh -1712.3139 eV + + +---------------------------- +LOEWDIN REDUCED ACTIVE MOs +---------------------------- + + 0 1 2 3 4 5 + -20.62611 -0.80270 -1.24198 -0.49900 -0.33405 -0.13910 + 2.00000 2.00000 1.99759 1.81077 1.24989 0.93319 + -------- -------- -------- -------- -------- -------- + 0 O s 99.3 0.5 74.2 0.0 0.0 1.9 + 0 O pz 0.0 0.0 0.0 0.0 92.2 0.0 + 0 O px 0.0 3.1 0.3 80.9 0.0 10.6 + 0 O py 0.0 66.0 4.9 3.2 0.0 0.8 + 1 H s 0.0 0.0 0.6 6.8 0.0 81.1 + 2 H s 0.1 26.4 8.2 0.1 0.0 1.4 + 2 H pz 0.0 0.0 0.0 0.0 7.5 0.0 + 2 H px 0.0 0.1 0.4 7.7 0.0 0.4 + 2 H py 0.6 2.4 9.9 0.2 0.0 0.3 + + 6 7 8 9 10 11 + 1.09113 0.05673 0.08619 0.17965 0.19026 0.24728 + 0.00856 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 O s 21.0 0.5 1.5 9.5 0.0 17.8 + 0 O pz 0.0 0.0 0.0 0.0 90.7 0.0 + 0 O px 55.8 0.3 0.4 13.5 0.0 20.8 + 0 O py 1.5 4.4 1.6 56.9 0.0 27.7 + 1 H s 0.5 1.3 93.7 1.7 0.0 2.3 + 1 H pz 0.0 0.0 0.0 0.0 6.0 0.0 + 1 H px 0.6 0.6 1.8 0.2 0.0 8.1 + 2 H s 5.7 87.3 0.4 8.3 0.0 6.5 + 2 H px 9.2 0.6 0.1 0.1 0.0 2.6 + 2 H py 1.8 4.1 0.0 5.6 0.0 8.9 + + +------------------------------------------------------------- + Forming the transition density ... done in 0.0 sec +------------------------------------------------------------- +Memory for address arrays ... done +Make address arrays ... done +Memory for buffers ... done +Setting up spin-function prototypes ... (MAXOPEN=4) 2 4 6 done +Trivial cases - DOMO's ... done ( 0.0 MB) +Number of open shells ... 2 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Number of open shells ... 4 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Coupling container construction done +Memory for address arrays ... done +Make address arrays ... done +Memory for buffers ... done +Setting up spin-function prototypes ... (MAXOPEN=4) 0 2 4 6 done +Trivial cases - DOMO's ... done ( 0.0 MB) +Number of open shells ... 0 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Number of open shells ... 2 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Number of open shells ... 4 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Coupling container construction done + +-------------- +CASSCF TIMINGS +-------------- + +Total time ... 5.4 sec +Sum of individual times ... 4.9 sec ( 89.9%) + +Calculation of AO operators + F(Core) operator ... 0.0 sec ( 0.9%) + G(Act) operator ... 0.1 sec ( 1.3%) +Calculation of MO transformed quantities + J(MO) operators ... 1.9 sec ( 36.1%) + AO->MO one electron integrals ... 0.0 sec ( 0.0%) +Configuration interaction steps + CI-setup phase ... 0.2 sec ( 3.2%) + CI-solution phase ... 2.6 sec ( 47.5%) + Generation of densities ... 0.0 sec ( 0.2%) +Orbital improvement steps + Orbital gradient ... 0.0 sec ( 0.1%) + O(1) converger ... 0.0 sec ( 0.4%) +CPCM steps + Total CPCM time ... 0.0 sec ( 0.1%) +Properties ... 0.0 sec ( 0.1%) + SOC integral calculation ... 0.0 sec ( 0.0%) + SSC RMEs (incl. integrals) ... 0.0 sec ( 0.0%) + SOC RMEs ... 0.0 sec ( 0.0%) + +Maximum memory used throughout the entire CASSCF-calculation: 40.6 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +------------------------------------------------------------------------------ + ORCA PROPERTY INTEGRAL CALCULATIONS +------------------------------------------------------------------------------ + +GBWName ... ho-h_cas_aDZ_scanSA.gbw +Number of atoms ... 3 +Number of basis functions ... 47 +Max core memory ... 2000 MB + +Dipole integrals ... YES +Quadrupole integrals ... NO +Linear momentum integrals ... NO +Angular momentum integrals ... YES +Higher moments length integrals ... NO +Higher moments velocity integrals ... NO +Kinetic energy integrals ... NO +GIAO right hand sides ... NO +GIAO dipole derivative integrals ... NO +SOC integrals ... NO +EPR diamagnetic integrals (GIAO) ... NO +EPR gauge integrals ... NO +Field gradient integrals ... NO ( 0 nuclei) +Spin-dipole/Fermi contact integrals ... NO ( 0 nuclei) +Contact density integrals ... NO ( 0 nuclei) +Nucleus-orbit integrals ... NO ( 0 nuclei) +Geometric perturbations ... NO ( 3 nuclei) + +Choice of electric origin ... Center of mass +Position of electric origin ... ( -0.9734, -1.1279, -0.0080) +Choice of magnetic origin ... GIAO +Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) + +Calculating integrals ... Electric Dipole (Length) done ( 0.0 sec) +Calculating integrals ... Angular Momentum (ElOri) done ( 0.0 sec) + +Property integrals calculated in 0.0 sec + +Maximum memory used throughout the entire PROPINT-calculation: 3.7 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + ORCA-CASSCF +------------------------------------------------------------------------------- + +Setting up the integral package ... done + + +========================================== +CASSCF UV, CD spectra and dipole moments +========================================== + +---------------------------------------------------------------------------------------------------- + ABSORPTION SPECTRUM VIA TRANSITION ELECTRIC DIPOLE MOMENTS +---------------------------------------------------------------------------------------------------- + Transition Energy Energy Wavelength fosc(D2) D2 DX DY DZ + (eV) (cm-1) (nm) (au**2) (au) (au) (au) +---------------------------------------------------------------------------------------------------- + 0-1A -> 1-1A 0.616193 4969.9 2012.1 0.000004093 0.00027 0.00000 -0.00000 0.01647 + +------------------------------------------------------------------------------------------ + CD SPECTRUM VIA TRANSITION ELECTRIC DIPOLE MOMENTS +------------------------------------------------------------------------------------------ + Transition Energy Energy Wavelength R MX MY MZ + (eV) (cm-1) (nm) (1e40*cgs) (au) (au) (au) +------------------------------------------------------------------------------------------ + 0-1A -> 1-1A 0.616193 4969.9 2012.1 0.00000 0.09877 0.44978 -0.00000 +Calculating Transition_Moments ... + +-------------- +CASSCF TIMINGS +-------------- + +Total time ... 0.5 sec +Sum of individual times ... 0.2 sec ( 43.6%) + +Calculation of AO operators +Calculation of MO transformed quantities +Configuration interaction steps + CI-setup phase ... 0.2 sec ( 43.6%) +Orbital improvement steps + +Maximum memory used throughout the entire CASSCF-calculation: 40.6 MB + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -75.902720400250 +------------------------- -------------------- + + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) +Two-electron gradient (SHARK) ... done ( 0.0 sec) + +WARNING: THERE ARE 3 CONSTRAINED CARTESIAN COORDINATES + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 O : 0.017111054 0.071820676 0.000000000 + 2 H : -0.003948380 0.000993193 -0.000000000 + 3 H : -0.013162673 -0.072813869 0.000000000 + +Difference to translation invariance: + : 0.0000000000 0.0000000000 0.0000000000 + +Difference to rotation invariance: + : -0.0000000000 0.0000000000 0.0000326255 + +Norm of the Cartesian gradient ... 0.1046073103 +RMS gradient ... 0.0348691034 +MAX gradient ... 0.0728138692 + +------- +TIMINGS +------- + +Total SCF gradient time .... 0.024 sec + +Densities .... 0.001 sec ( 6.1%) +One electron gradient .... 0.004 sec ( 16.9%) +Two electron gradient .... 0.018 sec ( 72.7%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 17.4 MB +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (2022 redundants) done +Validating the new internal coordinates .... (2022 redundants) done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 3 +Number of internal coordinates .... 3 +Current Energy .... -75.902720400 Eh +Current gradient norm .... 0.104607310 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.700 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.925721650 +Lowest eigenvalues of augmented Hessian: + -0.001669103 0.009999062 0.490005399 +Length of the computed step .... 0.408552111 +The final length of the internal step .... 0.306095666 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.1767244153 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0718110124 RMS(Int)= 0.1767639883 + Iter 5: RMS(Cart)= 0.0000000190 RMS(Int)= 0.0000000307 +Imposing constraints: + Iter 0: RMS(Cart)= 0.0000000009 RMS(Int)= 0.0000000001 +CONVERGED +done +Storing new coordinates .... done +The predicted energy change is .... -0.000800164 +Previously predicted energy change .... -0.001330612 +Actually observed energy change .... -0.001588831 +Ratio of predicted to observed change .... 1.194060786 +New trust radius .... 0.700000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0015888315 0.0000050000 NO + RMS gradient 0.0023619414 0.0001000000 NO + MAX gradient 0.0040717570 0.0003000000 NO + RMS step 0.1767244153 0.0020000000 NO + MAX step 0.3000000000 0.0040000000 NO + ........................................................ + Max(Bonds) 0.1588 Max(Angles) 3.48 + Max(Dihed) 0.00 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(H 1,O 0) 2.0248 -0.004072 0.1588 2.1836 + 2. B(H 2,O 0) 0.9000 -0.073990 0.0000 0.9000 C + 3. A(H 1,O 0,H 2) 95.41 0.000396 -3.48 91.93 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 7.255 %) +Internal coordinates : 0.000 s ( 0.394 %) +B/P matrices and projection : 0.000 s ( 2.988 %) +Hessian update/contruction : 0.002 s (50.689 %) +Making the step : 0.000 s ( 1.215 %) +Converting the step to Cartesian: 0.000 s ( 1.051 %) +Storing new data : 0.000 s (16.349 %) +Checking convergence : 0.000 s ( 0.263 %) +Final printing : 0.001 s (19.731 %) +Total time : 0.003 s + +Time for energy+gradient : 14.491 s +Time for complete geometry iter : 15.797 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 12 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + O -0.702243 -0.595690 -0.004254 + H 1.400108 -1.185650 -0.004254 + H -0.488433 0.278544 -0.004254 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 O 8.0000 0 15.999 -1.327046 -1.125691 -0.008039 + 1 H 1.0000 0 1.008 2.645820 -2.240553 -0.008039 + 2 H 1.0000 0 1.008 -0.923005 0.526372 -0.008039 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + H 1 0 0 2.183558734585 0.00000000 0.00000000 + H 1 2 0 0.899999999747 91.93221720 0.00000000 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + H 1 0 0 4.126328005697 0.00000000 0.00000000 + H 1 2 0 1.700753520052 91.93221720 0.00000000 + + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021, v3 2022-2024 +------------------------------------------------------------------------------ + + +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 3 +Number of basis functions ... 47 +Number of shells ... 25 +Maximum angular momentum ... 2 +Integral batch strategy ... SHARK/LIBINT Hybrid +RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) +Printlevel ... 1 +Contraction scheme used ... PARTIAL GENERAL contraction +Prescreening option ... SCHWARTZ + Thresh ... 2.500e-11 + Tcut ... 2.500e-12 + Tpresel ... 2.500e-12 +Coulomb Range Separation ... NOT USED +Exchange Range Separation ... NOT USED +Multipole approximations ... NOT USED +Finite Nucleus Model ... NOT USED +CABS basis ... NOT available +Auxiliary Coulomb fitting basis ... NOT available +Auxiliary J/K fitting basis ... NOT available +Auxiliary Correlation fitting basis ... NOT available +Auxiliary 'external' fitting basis ... NOT available + +Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 25 +Save PGC pre-screening integrals ... done ( 0.0 sec) Dimension = 25 +Calculate PGC overlap integrals ... done ( 0.0 sec) Dimension = 19 +Calculating pre-screening integrals (ORCA) ... done ( 0.1 sec) Dimension = 19 +Check shell pair data ... done ( 0.0 sec) +Shell pair information +Shell pair cut-off parameter TPreSel ... 2.5e-12 +Total number of shell pairs ... 325 +Shell pairs after pre-screening ... 325 +Total number of primitive shell pairs ... 505 +Primitive shell pairs kept ... 484 + la=0 lb=0: 136 shell pairs + la=1 lb=0: 112 shell pairs + la=1 lb=1: 28 shell pairs + la=2 lb=0: 32 shell pairs + la=2 lb=1: 14 shell pairs + la=2 lb=2: 3 shell pairs + +Calculating one electron integrals ... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 6.864012205527 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 2.762e-03 +Time for diagonalization ... 0.001 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.001 sec +Total time needed ... 0.005 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit +Diffuse basis detected: some atoms will have their outermost + angular grid increased by 1. + +Total number of grid points ... 13600 +Total number of batches ... 214 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4533 + +--------------------- +SHARK GRID GENERATION +--------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit +Diffuse basis detected: some atoms will have their outermost + angular grid increased by 1. +Steep s-basis detected: some atoms will have their radial + grid points doubled. + +Total number of grid points ... 20156 +Total number of batches ... 317 +Average number of points per batch ... 63 +Average number of grid points per atom ... 6719 +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 0.3 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 11.4 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +Occupation numbers will be reassigned to an Aufbau configuration + **** ENERGY FILE WAS UPDATED (ho-h_cas_aDZ_scanSA.en.tmp) **** +Finished Guess after 0.3 sec +Maximum memory used throughout the entire GUESS-calculation: 3.6 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + ORCA-CASSCF +------------------------------------------------------------------------------- + +Setting up the integral package ... Building the CAS space ... done (35 configurations for Mult=3) +Building the CAS space ... done (45 configurations for Mult=1) + +SYSTEM-SPECIFIC SETTINGS: +Number of active electrons ... 6 +Number of active orbitals ... 5 +Total number of electrons ... 10 +Total number of orbitals ... 41 + +Determined orbital ranges: + Internal 0 - 1 ( 2 orbitals) + Active 2 - 6 ( 5 orbitals) + External 7 - 40 ( 34 orbitals) +Number of rotation parameters ... 248 + +CI-STEP: +CI strategy ... General CI +Number of multiplicity blocks ... 2 +BLOCK 0 WEIGHT= 0.5000 + Multiplicity ... 3 + #(Configurations) ... 35 + #(CSFs) ... 45 + #(Roots) ... 1 + ROOT=0 WEIGHT= 0.500000 + +BLOCK 1 WEIGHT= 0.5000 + Multiplicity ... 1 + #(Configurations) ... 45 + #(CSFs) ... 50 + #(Roots) ... 2 + ROOT=0 WEIGHT= 0.250000 + ROOT=1 WEIGHT= 0.250000 + + PrintLevel ... 1 + N(GuessMat) ... 2048 + MaxDim(CI) ... 10 + MaxIter(CI) ... 64 + Energy Tolerance CI ... 2.50e-09 + Residual Tolerance CI ... 2.50e-09 + Shift(CI) ... 1.00e-04 + +INTEGRAL-TRANSFORMATION-STEP: + Algorithm ... EXACT + +ORBITAL-IMPROVEMENT-STEP: + Algorithm ... SuperCI(PT) + Default Parametrization ... CAYLEY + Act-Act rotations ... depends on algorithm used + + Note: SuperCI(PT) will ignore FreezeIE, FreezeAct and FreezeGrad. In general Default settings are encouraged. + In conjunction with ShiftUp, ShiftDn or GradScaling the performance of SuperCI(PT) is less optimal. + + MaxRot ... 2.00e-01 + Max. no of vectors (DIIS) ... 15 + DThresh (cut-off) metric ... 1.00e-06 + Switch step at gradient ... 3.00e-02 + Switch step at iteration ... 50 + Switch step to ... SuperCI(PT) + +SCF-SETTINGS: + Incremental ... on + RIJCOSX approximation ... off + RI-JK approximation ... off + AO integral handling ... DIRECT + Integral Neglect Thresh ... 2.50e-11 + Primitive cutoff TCut ... 2.50e-12 + Energy convergence tolerance ... 2.50e-08 + Orbital gradient convergence ... 2.50e-04 + Max. number of iterations ... 75 + + +FINAL ORBITALS: + Active Orbitals ... natural + Internal Orbitals ... canonical + External Orbitals ... canonical + +------------------ +CAS-SCF ITERATIONS +------------------ + + +MACRO-ITERATION 1: + --- Inactive Energy E0 = -63.01728611 Eh +CI-ITERATION 0: + -75.901316358 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.909553976 0.000000000000 ( 0.00) + -75.898896007 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + + <<<<<<<<<<<<<<<<<>>>>>>>>>>>>>>>>> + +BLOCK 0 MULT= 3 NROOTS= 1 +ROOT 0: E= -75.9013163577 Eh + 0.97058 [ 34]: 22110 + 0.02410 [ 29]: 21120 + 0.00271 [ 22]: 20112 + +BLOCK 1 MULT= 1 NROOTS= 2 +ROOT 0: E= -75.9095539764 Eh + 0.63846 [ 38]: 21210 + 0.30624 [ 44]: 22200 + 0.05242 [ 31]: 20220 +ROOT 1: E= -75.8988960072 Eh 0.290 eV 2339.2 cm**-1 + 0.96273 [ 43]: 22110 + 0.03191 [ 36]: 21120 + 0.00273 [ 27]: 20112 + + <<<<<<<<<<<<<<<<<>>>>>>>>>>>>>>>>> + + E(CAS)= -75.902770675 Eh DE= 0.000000e+00 + --- Energy gap subspaces: Ext-Act = -1.041 Act-Int = -0.439 + N(occ)= 1.99769 1.78745 1.24991 0.95652 0.00842 + ||g|| = 1.243495e-01 Max(G)= 6.675367e-02 Rot=5,0 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.023987049 Max(X)(3,1) = -0.009385342 + --- SFit(Active Orbitals) + +MACRO-ITERATION 2: + --- Inactive Energy E0 = -63.02063590 Eh +CI-ITERATION 0: + -75.902105430 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.910526784 0.000000000000 ( 0.00) + -75.899604119 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.903585441 Eh DE= -8.147662e-04 + --- Energy gap subspaces: Ext-Act = -1.048 Act-Int = -0.432 + N(occ)= 1.99771 1.78840 1.24991 0.95559 0.00839 + ||g|| = 2.095841e-02 Max(G)= 8.388566e-03 Rot=20,3 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.024134706 Max(X)(2,1) = 0.021488535 + --- SFit(Active Orbitals) + +MACRO-ITERATION 3: + --- Inactive Energy E0 = -63.02912019 Eh +CI-ITERATION 0: + -75.902131637 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.910634189 0.000000000000 ( 0.00) + -75.899617624 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.903628772 Eh DE= -4.333099e-05 + --- Energy gap subspaces: Ext-Act = -1.049 Act-Int = -0.421 + N(occ)= 1.99771 1.78856 1.24991 0.95543 0.00839 + ||g|| = 1.405538e-02 Max(G)= 5.599638e-03 Rot=20,3 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.018012593 Max(X)(2,1) = 0.015634144 + --- SFit(Active Orbitals) + +MACRO-ITERATION 4: + --- Inactive Energy E0 = -63.05452660 Eh +CI-ITERATION 0: + -75.902146951 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.910898694 0.000000000000 ( 0.00) + -75.899603455 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.903699013 Eh DE= -7.024114e-05 + --- Energy gap subspaces: Ext-Act = -1.054 Act-Int = -0.390 + N(occ)= 1.99768 1.78905 1.24991 0.95498 0.00838 + ||g|| = 2.813160e-03 Max(G)= -1.492497e-03 Rot=3,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.010755708 Max(X)(2,1) = 0.009971952 + --- SFit(Active Orbitals) + +MACRO-ITERATION 5: + --- Inactive Energy E0 = -63.07575006 Eh +CI-ITERATION 0: + -75.902143338 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.910962568 0.000000000000 ( 0.00) + -75.899598474 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.903711929 Eh DE= -1.291642e-05 + --- Energy gap subspaces: Ext-Act = -1.055 Act-Int = -0.364 + N(occ)= 1.99763 1.78923 1.24991 0.95484 0.00839 + ||g|| = 2.744131e-03 Max(G)= -9.057914e-04 Rot=21,3 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.004267263 Max(X)(2,1) = 0.004025040 + --- SFit(Active Orbitals) + +MACRO-ITERATION 6: + --- Inactive Energy E0 = -63.08628276 Eh +CI-ITERATION 0: + -75.902145854 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.910960740 0.000000000000 ( 0.00) + -75.899603820 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.903714067 Eh DE= -2.137567e-06 + --- Energy gap subspaces: Ext-Act = -1.056 Act-Int = -0.351 + N(occ)= 1.99760 1.78928 1.24991 0.95482 0.00839 + ||g|| = 8.913297e-04 Max(G)= -2.551565e-04 Rot=21,3 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.001778570 Max(X)(2,1) = 0.001495558 + --- SFit(Active Orbitals) + +MACRO-ITERATION 7: + --- Inactive Energy E0 = -63.09011804 Eh +CI-ITERATION 0: + -75.902145517 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.910962150 0.000000000000 ( 0.00) + -75.899603772 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.903714239 Eh DE= -1.719363e-07 + --- Energy gap subspaces: Ext-Act = -1.056 Act-Int = -0.346 + N(occ)= 1.99759 1.78930 1.24991 0.95481 0.00839 + ||g|| = 4.407423e-04 Max(G)= 1.903044e-04 Rot=3,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.001610783 Max(X)(2,1) = 0.001173203 + --- SFit(Active Orbitals) + +MACRO-ITERATION 8: + --- Inactive Energy E0 = -63.08811499 Eh +CI-ITERATION 0: + -75.902145512 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.910961602 0.000000000000 ( 0.00) + -75.899603953 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.903714145 Eh DE= 9.444604e-08 + --- Energy gap subspaces: Ext-Act = -1.055 Act-Int = -0.348 + N(occ)= 1.99759 1.78929 1.24991 0.95481 0.00839 + ||g|| = 5.552164e-04 Max(G)= -2.667306e-04 Rot=6,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.001600935 Max(X)(2,1) = 0.001197272 + --- SFit(Active Orbitals) + +MACRO-ITERATION 9: + --- Inactive Energy E0 = -63.07247795 Eh +CI-ITERATION 0: + -75.902149716 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.910945937 0.000000000000 ( 0.00) + -75.899608441 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.903713452 Eh DE= 6.921676e-07 + --- Energy gap subspaces: Ext-Act = -1.054 Act-Int = -0.368 + N(occ)= 1.99762 1.78925 1.24991 0.95483 0.00839 + ||g|| = 5.604469e-04 Max(G)= -2.408493e-04 Rot=6,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.001201833 Max(X)(2,1) = 0.000850028 + --- SFit(Active Orbitals) + +MACRO-ITERATION 10: + --- Inactive Energy E0 = -63.05301353 Eh +CI-ITERATION 0: + -75.902156714 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.910922984 0.000000000000 ( 0.00) + -75.899615677 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.903713022 Eh DE= 4.301264e-07 + --- Energy gap subspaces: Ext-Act = -1.052 Act-Int = -0.393 + N(occ)= 1.99764 1.78920 1.24991 0.95485 0.00840 + ||g|| = 3.641582e-04 Max(G)= -2.219384e-04 Rot=6,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.000615373 Max(X)(2,1) = 0.000251315 + --- SFit(Active Orbitals) + +MACRO-ITERATION 11: + --- Inactive Energy E0 = -63.04693008 Eh +CI-ITERATION 0: + -75.902160416 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.910912458 0.000000000000 ( 0.00) + -75.899618759 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.903713012 Eh DE= 9.771242e-09 + --- Energy gap subspaces: Ext-Act = -1.050 Act-Int = -0.401 + N(occ)= 1.99765 1.78919 1.24991 0.95485 0.00840 + ||g|| = 1.711207e-04 Max(G)= -4.553087e-05 Rot=18,1 + ---- THE CAS-SCF ENERGY HAS CONVERGED ---- + ---- THE CAS-SCF GRADIENT HAS CONVERGED ---- + --- FINALIZING ORBITALS --- + ---- DOING ONE FINAL ITERATION FOR PRINTING ---- + --- Canonicalize Internal Space + --- Canonicalize External Space + +MACRO-ITERATION 12: + --- Inactive Energy E0 = -63.04693008 Eh + --- All densities will be recomputed +CI-ITERATION 0: + -75.902160416 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.910912458 0.000000000000 ( 0.00) + -75.899618759 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.903713012 Eh DE= 5.243805e-11 + --- Energy gap subspaces: Ext-Act = -1.051 Act-Int = -0.401 + N(occ)= 1.99767 1.78996 1.24991 0.95408 0.00838 + ||g|| = 1.711207e-04 Max(G)= 4.296658e-05 Rot=18,1 +-------------- +CASSCF RESULTS +-------------- + +Final CASSCF energy : -75.903713012 Eh -2065.4450 eV + + +--------------------------------------------- +CAS-SCF STATES FOR BLOCK 0 MULT= 3 NROOTS= 1 +--------------------------------------------- + +ROOT 0: E= -75.9021604163 Eh + 0.97948 [ 34]: 22110 + 0.01522 [ 29]: 21120 + 0.00274 [ 22]: 20112 + + +--------------------------------------------- +CAS-SCF STATES FOR BLOCK 1 MULT= 1 NROOTS= 2 +--------------------------------------------- + +ROOT 0: E= -75.9109124578 Eh + 0.68736 [ 38]: 21210 + 0.27271 [ 44]: 22200 + 0.03693 [ 31]: 20220 +ROOT 1: E= -75.8996187592 Eh 0.307 eV 2478.7 cm**-1 + 0.97297 [ 43]: 22110 + 0.02178 [ 36]: 21120 + 0.00276 [ 27]: 20112 + + +----------------------------- +SA-CASSCF TRANSITION ENERGIES +------------------------------ + +LOWEST ROOT (ROOT 0 ,MULT 1) = -75.910912458 Eh -2065.641 eV + +STATE ROOT MULT DE/a.u. DE/eV DE/cm**-1 + 1: 0 3 0.008752 0.238 1920.9 + 2: 1 1 0.011294 0.307 2478.7 + + +-------------- +DENSITY MATRIX +-------------- + + 0 1 2 3 4 + 0 1.997673 0.000000 -0.000000 -0.000000 0.000000 + 1 0.000000 1.789961 0.000000 -0.000000 0.000000 + 2 -0.000000 0.000000 1.249910 0.000000 0.000000 + 3 -0.000000 -0.000000 0.000000 0.954079 -0.000000 + 4 0.000000 0.000000 0.000000 -0.000000 0.008377 +Trace of the electron density: 6.000000 +Extracting Spin-Density from 2-RDM (MULT=3) ... done +Extracting Spin-Density from 2-RDM (MULT=1) ... done + +------------------- +SPIN-DENSITY MATRIX +------------------- + + 0 1 2 3 4 + 0 0.000066 0.000173 -0.000000 -0.001079 -0.003588 + 1 0.000173 0.007842 -0.000000 -0.061587 -0.008068 + 2 -0.000000 -0.000000 0.499826 -0.000000 -0.000000 + 3 -0.001079 -0.061587 -0.000000 0.492077 0.001830 + 4 -0.003588 -0.008068 -0.000000 0.001830 0.000189 +Trace of the spin density: 1.000000 + +----------------- +ENERGY COMPONENTS +----------------- + +One electron energy : -117.943248090 Eh -3209.3989 eV +Two electron energy : 35.175522872 Eh 957.1746 eV +Nuclear repulsion energy : 6.864012206 Eh 186.7793 eV + ---------------- + -75.903713012 + +Kinetic energy : 75.960856684 Eh 2067.0000 eV +Potential energy : -151.864569696 Eh -4132.4450 eV +Virial ratio : -1.999247722 + ---------------- + -75.903713012 + +Core energy : -63.046930084 Eh -1715.5942 eV + + +---------------------------- +LOEWDIN REDUCED ACTIVE MOs +---------------------------- + + 0 1 2 3 4 5 + -20.62296 -0.82022 -1.22096 -0.48883 -0.33208 -0.15406 + 2.00000 2.00000 1.99767 1.78996 1.24991 0.95408 + -------- -------- -------- -------- -------- -------- + 0 O s 99.3 1.0 74.2 0.0 0.0 1.4 + 0 O pz 0.0 0.0 0.0 0.0 92.3 0.0 + 0 O px 0.0 4.5 0.4 80.6 0.0 8.4 + 0 O py 0.0 63.1 6.3 5.3 0.0 0.7 + 1 H s 0.0 0.0 0.4 5.0 0.0 85.4 + 2 H s 0.1 27.4 7.4 0.0 0.0 1.3 + 2 H pz 0.0 0.0 0.0 0.0 7.5 0.0 + 2 H px 0.0 0.1 0.7 7.6 0.0 0.3 + 2 H py 0.6 2.4 9.7 0.4 0.0 0.2 + + 6 7 8 9 10 11 + 1.10716 0.05646 0.08567 0.17981 0.19081 0.24540 + 0.00838 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 O s 20.7 0.4 1.2 8.8 0.0 21.0 + 0 O pz 0.0 0.0 0.0 0.0 90.2 0.0 + 0 O px 56.5 0.4 0.2 13.6 0.0 17.7 + 0 O py 1.7 3.8 1.7 58.0 0.0 26.9 + 1 H s 0.4 2.0 93.5 1.6 0.0 1.9 + 1 H pz 0.0 0.0 0.0 0.0 6.5 0.0 + 1 H px 0.7 0.6 2.1 0.3 0.0 9.0 + 2 H s 5.0 87.3 0.7 8.2 0.0 7.4 + 2 H px 9.5 0.8 0.0 0.1 0.0 2.5 + 2 H py 1.6 4.0 0.0 5.3 0.0 9.2 + + +------------------------------------------------------------- + Forming the transition density ... done in 0.0 sec +------------------------------------------------------------- +Memory for address arrays ... done +Make address arrays ... done +Memory for buffers ... done +Setting up spin-function prototypes ... (MAXOPEN=4) 2 4 6 done +Trivial cases - DOMO's ... done ( 0.0 MB) +Number of open shells ... 2 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Number of open shells ... 4 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Coupling container construction done +Memory for address arrays ... done +Make address arrays ... done +Memory for buffers ... done +Setting up spin-function prototypes ... (MAXOPEN=4) 0 2 4 6 done +Trivial cases - DOMO's ... done ( 0.0 MB) +Number of open shells ... 0 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Number of open shells ... 2 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Number of open shells ... 4 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Coupling container construction done + +-------------- +CASSCF TIMINGS +-------------- + +Total time ... 6.6 sec +Sum of individual times ... 6.1 sec ( 92.0%) + +Calculation of AO operators + F(Core) operator ... 0.1 sec ( 0.9%) + G(Act) operator ... 0.2 sec ( 2.3%) +Calculation of MO transformed quantities + J(MO) operators ... 2.8 sec ( 42.9%) + AO->MO one electron integrals ... 0.0 sec ( 0.0%) +Configuration interaction steps + CI-setup phase ... 0.2 sec ( 2.8%) + CI-solution phase ... 2.8 sec ( 41.5%) + Generation of densities ... 0.0 sec ( 0.4%) +Orbital improvement steps + Orbital gradient ... 0.0 sec ( 0.1%) + O(1) converger ... 0.1 sec ( 0.8%) +CPCM steps + Total CPCM time ... 0.0 sec ( 0.1%) +Properties ... 0.0 sec ( 0.1%) + SOC integral calculation ... 0.0 sec ( 0.0%) + SSC RMEs (incl. integrals) ... 0.0 sec ( 0.0%) + SOC RMEs ... 0.0 sec ( 0.0%) + +Maximum memory used throughout the entire CASSCF-calculation: 40.8 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +------------------------------------------------------------------------------ + ORCA PROPERTY INTEGRAL CALCULATIONS +------------------------------------------------------------------------------ + +GBWName ... ho-h_cas_aDZ_scanSA.gbw +Number of atoms ... 3 +Number of basis functions ... 47 +Max core memory ... 2000 MB + +Dipole integrals ... YES +Quadrupole integrals ... NO +Linear momentum integrals ... NO +Angular momentum integrals ... YES +Higher moments length integrals ... NO +Higher moments velocity integrals ... NO +Kinetic energy integrals ... NO +GIAO right hand sides ... NO +GIAO dipole derivative integrals ... NO +SOC integrals ... NO +EPR diamagnetic integrals (GIAO) ... NO +EPR gauge integrals ... NO +Field gradient integrals ... NO ( 0 nuclei) +Spin-dipole/Fermi contact integrals ... NO ( 0 nuclei) +Contact density integrals ... NO ( 0 nuclei) +Nucleus-orbit integrals ... NO ( 0 nuclei) +Geometric perturbations ... NO ( 3 nuclei) + +Choice of electric origin ... Center of mass +Position of electric origin ... ( -1.0821, -1.0956, -0.0080) +Choice of magnetic origin ... GIAO +Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) + +Calculating integrals ... Electric Dipole (Length) done ( 0.0 sec) +Calculating integrals ... Angular Momentum (ElOri) done ( 0.0 sec) + +Property integrals calculated in 0.0 sec + +Maximum memory used throughout the entire PROPINT-calculation: 3.7 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + ORCA-CASSCF +------------------------------------------------------------------------------- + +Setting up the integral package ... done + + +========================================== +CASSCF UV, CD spectra and dipole moments +========================================== + +---------------------------------------------------------------------------------------------------- + ABSORPTION SPECTRUM VIA TRANSITION ELECTRIC DIPOLE MOMENTS +---------------------------------------------------------------------------------------------------- + Transition Energy Energy Wavelength fosc(D2) D2 DX DY DZ + (eV) (cm-1) (nm) (au**2) (au) (au) (au) +---------------------------------------------------------------------------------------------------- + 0-1A -> 1-1A 0.307317 2478.7 4034.4 0.000001460 0.00019 0.00000 -0.00000 -0.01392 + +------------------------------------------------------------------------------------------ + CD SPECTRUM VIA TRANSITION ELECTRIC DIPOLE MOMENTS +------------------------------------------------------------------------------------------ + Transition Energy Energy Wavelength R MX MY MZ + (eV) (cm-1) (nm) (1e40*cgs) (au) (au) (au) +------------------------------------------------------------------------------------------ + 0-1A -> 1-1A 0.307317 2478.7 4034.4 0.00000 -0.12411 -0.45683 -0.00000 +Calculating Transition_Moments ... + +-------------- +CASSCF TIMINGS +-------------- + +Total time ... 0.5 sec +Sum of individual times ... 0.2 sec ( 43.5%) + +Calculation of AO operators +Calculation of MO transformed quantities +Configuration interaction steps + CI-setup phase ... 0.2 sec ( 43.5%) +Orbital improvement steps + +Maximum memory used throughout the entire CASSCF-calculation: 40.8 MB + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -75.903713012407 +------------------------- -------------------- + + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) +Two-electron gradient (SHARK) ... done ( 0.0 sec) + +WARNING: THERE ARE 3 CONSTRAINED CARTESIAN COORDINATES + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 O : 0.019892624 0.070816127 0.000000000 + 2 H : -0.002548479 0.000785469 -0.000000000 + 3 H : -0.017344146 -0.071601595 -0.000000000 + +Difference to translation invariance: + : 0.0000000000 0.0000000000 0.0000000000 + +Difference to rotation invariance: + : -0.0000000000 0.0000000000 0.0000030318 + +Norm of the Cartesian gradient ... 0.1041410576 +RMS gradient ... 0.0347136859 +MAX gradient ... 0.0716015954 + +------- +TIMINGS +------- + +Total SCF gradient time .... 0.036 sec + +Densities .... 0.001 sec ( 3.6%) +One electron gradient .... 0.004 sec ( 11.5%) +Two electron gradient .... 0.019 sec ( 52.1%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 17.5 MB +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (2022 redundants) done +Validating the new internal coordinates .... (2022 redundants) done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 3 +Number of internal coordinates .... 3 +Current Energy .... -75.903713012 Eh +Current gradient norm .... 0.104141058 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.700 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.920315465 +Lowest eigenvalues of augmented Hessian: + -0.001089708 0.006022226 0.429587094 +Length of the computed step .... 0.425046644 +The final length of the internal step .... 0.310841017 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.1794641448 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0707908866 RMS(Int)= 0.1794720194 + Iter 5: RMS(Cart)= 0.0000000756 RMS(Int)= 0.0000001205 +Imposing constraints: + Iter 0: RMS(Cart)= 0.0000000044 RMS(Int)= 0.0000000003 +CONVERGED +done +Storing new coordinates .... done +The predicted energy change is .... -0.000444469 +Previously predicted energy change .... -0.000800164 +Actually observed energy change .... -0.000992612 +Ratio of predicted to observed change .... 1.240511176 +New trust radius .... 0.700000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0009926122 0.0000050000 NO + RMS gradient 0.0015475152 0.0001000000 NO + MAX gradient 0.0026660462 0.0003000000 NO + RMS step 0.1794641448 0.0020000000 NO + MAX step 0.3000000000 0.0040000000 NO + ........................................................ + Max(Bonds) 0.1588 Max(Angles) 4.66 + Max(Dihed) 0.00 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(H 1,O 0) 2.1836 -0.002666 0.1588 2.3423 + 2. B(H 2,O 0) 0.9000 -0.073672 -0.0000 0.9000 C + 3. A(H 1,O 0,H 2) 91.93 -0.000277 -4.66 87.27 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 8.328 %) +Internal coordinates : 0.000 s ( 0.359 %) +B/P matrices and projection : 0.000 s ( 2.546 %) +Hessian update/contruction : 0.002 s (54.074 %) +Making the step : 0.000 s ( 0.809 %) +Converting the step to Cartesian: 0.000 s ( 1.138 %) +Storing new data : 0.001 s (15.099 %) +Checking convergence : 0.000 s ( 0.240 %) +Final printing : 0.001 s (17.286 %) +Total time : 0.003 s + +Time for energy+gradient : 15.771 s +Time for complete geometry iter : 17.079 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 13 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + O -0.776720 -0.573760 -0.004254 + H 1.477824 -1.208943 -0.004254 + H -0.491672 0.279907 -0.004254 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 O 8.0000 0 15.999 -1.467788 -1.084249 -0.008039 + 1 H 1.0000 0 1.008 2.792682 -2.284572 -0.008039 + 2 H 1.0000 0 1.008 -0.929125 0.528948 -0.008039 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + H 1 0 0 2.342311897078 0.00000000 0.00000000 + H 1 2 0 0.899999999889 87.26968560 0.00000000 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + H 1 0 0 4.426328005703 0.00000000 0.00000000 + H 1 2 0 1.700753520319 87.26968560 0.00000000 + + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021, v3 2022-2024 +------------------------------------------------------------------------------ + + +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 3 +Number of basis functions ... 47 +Number of shells ... 25 +Maximum angular momentum ... 2 +Integral batch strategy ... SHARK/LIBINT Hybrid +RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) +Printlevel ... 1 +Contraction scheme used ... PARTIAL GENERAL contraction +Prescreening option ... SCHWARTZ + Thresh ... 2.500e-11 + Tcut ... 2.500e-12 + Tpresel ... 2.500e-12 +Coulomb Range Separation ... NOT USED +Exchange Range Separation ... NOT USED +Multipole approximations ... NOT USED +Finite Nucleus Model ... NOT USED +CABS basis ... NOT available +Auxiliary Coulomb fitting basis ... NOT available +Auxiliary J/K fitting basis ... NOT available +Auxiliary Correlation fitting basis ... NOT available +Auxiliary 'external' fitting basis ... NOT available + +Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 25 +Save PGC pre-screening integrals ... done ( 0.0 sec) Dimension = 25 +Calculate PGC overlap integrals ... done ( 0.0 sec) Dimension = 19 +Calculating pre-screening integrals (ORCA) ... done ( 0.1 sec) Dimension = 19 +Check shell pair data ... done ( 0.0 sec) +Shell pair information +Shell pair cut-off parameter TPreSel ... 2.5e-12 +Total number of shell pairs ... 325 +Shell pairs after pre-screening ... 325 +Total number of primitive shell pairs ... 505 +Primitive shell pairs kept ... 482 + la=0 lb=0: 136 shell pairs + la=1 lb=0: 112 shell pairs + la=1 lb=1: 28 shell pairs + la=2 lb=0: 32 shell pairs + la=2 lb=1: 14 shell pairs + la=2 lb=2: 3 shell pairs + +Calculating one electron integrals ... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 6.725499703114 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 2.782e-03 +Time for diagonalization ... 0.000 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.001 sec +Total time needed ... 0.005 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit +Diffuse basis detected: some atoms will have their outermost + angular grid increased by 1. + +Total number of grid points ... 13604 +Total number of batches ... 215 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4535 + +--------------------- +SHARK GRID GENERATION +--------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit +Diffuse basis detected: some atoms will have their outermost + angular grid increased by 1. +Steep s-basis detected: some atoms will have their radial + grid points doubled. + +Total number of grid points ... 20162 +Total number of batches ... 316 +Average number of points per batch ... 63 +Average number of grid points per atom ... 6721 +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 0.3 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 11.4 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +Occupation numbers will be reassigned to an Aufbau configuration + **** ENERGY FILE WAS UPDATED (ho-h_cas_aDZ_scanSA.en.tmp) **** +Finished Guess after 0.3 sec +Maximum memory used throughout the entire GUESS-calculation: 3.6 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + ORCA-CASSCF +------------------------------------------------------------------------------- + +Setting up the integral package ... Building the CAS space ... done (35 configurations for Mult=3) +Building the CAS space ... done (45 configurations for Mult=1) + +SYSTEM-SPECIFIC SETTINGS: +Number of active electrons ... 6 +Number of active orbitals ... 5 +Total number of electrons ... 10 +Total number of orbitals ... 41 + +Determined orbital ranges: + Internal 0 - 1 ( 2 orbitals) + Active 2 - 6 ( 5 orbitals) + External 7 - 40 ( 34 orbitals) +Number of rotation parameters ... 248 + +CI-STEP: +CI strategy ... General CI +Number of multiplicity blocks ... 2 +BLOCK 0 WEIGHT= 0.5000 + Multiplicity ... 3 + #(Configurations) ... 35 + #(CSFs) ... 45 + #(Roots) ... 1 + ROOT=0 WEIGHT= 0.500000 + +BLOCK 1 WEIGHT= 0.5000 + Multiplicity ... 1 + #(Configurations) ... 45 + #(CSFs) ... 50 + #(Roots) ... 2 + ROOT=0 WEIGHT= 0.250000 + ROOT=1 WEIGHT= 0.250000 + + PrintLevel ... 1 + N(GuessMat) ... 2048 + MaxDim(CI) ... 10 + MaxIter(CI) ... 64 + Energy Tolerance CI ... 2.50e-09 + Residual Tolerance CI ... 2.50e-09 + Shift(CI) ... 1.00e-04 + +INTEGRAL-TRANSFORMATION-STEP: + Algorithm ... EXACT + +ORBITAL-IMPROVEMENT-STEP: + Algorithm ... SuperCI(PT) + Default Parametrization ... CAYLEY + Act-Act rotations ... depends on algorithm used + + Note: SuperCI(PT) will ignore FreezeIE, FreezeAct and FreezeGrad. In general Default settings are encouraged. + In conjunction with ShiftUp, ShiftDn or GradScaling the performance of SuperCI(PT) is less optimal. + + MaxRot ... 2.00e-01 + Max. no of vectors (DIIS) ... 15 + DThresh (cut-off) metric ... 1.00e-06 + Switch step at gradient ... 3.00e-02 + Switch step at iteration ... 50 + Switch step to ... SuperCI(PT) + +SCF-SETTINGS: + Incremental ... on + RIJCOSX approximation ... off + RI-JK approximation ... off + AO integral handling ... DIRECT + Integral Neglect Thresh ... 2.50e-11 + Primitive cutoff TCut ... 2.50e-12 + Energy convergence tolerance ... 2.50e-08 + Orbital gradient convergence ... 2.50e-04 + Max. number of iterations ... 75 + + +FINAL ORBITALS: + Active Orbitals ... natural + Internal Orbitals ... canonical + External Orbitals ... canonical + +------------------ +CAS-SCF ITERATIONS +------------------ + + +MACRO-ITERATION 1: + --- Inactive Energy E0 = -63.12342147 Eh +CI-ITERATION 0: + -75.902931497 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.904451955 0.000000000000 ( 0.00) + -75.901338225 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + + <<<<<<<<<<<<<<<<<>>>>>>>>>>>>>>>>> + +BLOCK 0 MULT= 3 NROOTS= 1 +ROOT 0: E= -75.9029314968 Eh + 0.97620 [ 34]: 22110 + 0.01862 [ 29]: 21120 + 0.00278 [ 22]: 20112 + +BLOCK 1 MULT= 1 NROOTS= 2 +ROOT 0: E= -75.9044519553 Eh + 0.73592 [ 38]: 21210 + 0.21854 [ 44]: 22200 + 0.04282 [ 31]: 20220 +ROOT 1: E= -75.9013382253 Eh 0.085 eV 683.4 cm**-1 + 0.97053 [ 43]: 22110 + 0.02428 [ 36]: 21120 + 0.00280 [ 27]: 20112 + + <<<<<<<<<<<<<<<<<>>>>>>>>>>>>>>>>> + + E(CAS)= -75.902913294 Eh DE= 0.000000e+00 + --- Energy gap subspaces: Ext-Act = -1.058 Act-Int = -0.401 + N(occ)= 1.99776 1.77262 1.24992 0.97142 0.00827 + ||g|| = 1.445466e-01 Max(G)= -5.504558e-02 Rot=35,3 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.030937475 Max(X)(3,1) = -0.013985354 + --- SFit(Active Orbitals) + +MACRO-ITERATION 2: + --- Inactive Energy E0 = -63.13330265 Eh +CI-ITERATION 0: + -75.904093529 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.905767238 0.000000000000 ( 0.00) + -75.902450115 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.904101103 Eh DE= -1.187809e-03 + --- Energy gap subspaces: Ext-Act = -1.064 Act-Int = -0.387 + N(occ)= 1.99778 1.77337 1.24992 0.97068 0.00824 + ||g|| = 2.649626e-02 Max(G)= -9.939120e-03 Rot=20,3 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.032993285 Max(X)(2,1) = 0.029639542 + --- SFit(Active Orbitals) + +MACRO-ITERATION 3: + --- Inactive Energy E0 = -63.14384855 Eh +CI-ITERATION 0: + -75.904132307 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.905898168 0.000000000000 ( 0.00) + -75.902482194 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.904161244 Eh DE= -6.014102e-05 + --- Energy gap subspaces: Ext-Act = -1.065 Act-Int = -0.374 + N(occ)= 1.99777 1.77348 1.24992 0.97058 0.00825 + ||g|| = 1.943017e-02 Max(G)= -7.267786e-03 Rot=20,3 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.026582053 Max(X)(2,1) = 0.023481129 + --- SFit(Active Orbitals) + +MACRO-ITERATION 4: + --- Inactive Energy E0 = -63.19065496 Eh +CI-ITERATION 0: + -75.904183481 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.906351232 0.000000000000 ( 0.00) + -75.902511299 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.904307373 Eh DE= -1.461294e-04 + --- Energy gap subspaces: Ext-Act = -1.069 Act-Int = -0.319 + N(occ)= 1.99768 1.77396 1.24992 0.97020 0.00825 + ||g|| = 4.602280e-03 Max(G)= -2.168954e-03 Rot=3,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.014041237 Max(X)(2,1) = 0.013085351 + --- SFit(Active Orbitals) + +MACRO-ITERATION 5: + --- Inactive Energy E0 = -63.22456269 Eh +CI-ITERATION 0: + -75.904182869 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.906452984 0.000000000000 ( 0.00) + -75.902509970 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.904332173 Eh DE= -2.479989e-05 + --- Energy gap subspaces: Ext-Act = -1.071 Act-Int = -0.280 + N(occ)= 1.99756 1.77414 1.24992 0.97012 0.00825 + ||g|| = 3.914509e-03 Max(G)= 1.433408e-03 Rot=21,3 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.005315966 Max(X)(2,1) = 0.004981965 + --- SFit(Active Orbitals) + +MACRO-ITERATION 6: + --- Inactive Energy E0 = -63.23973787 Eh +CI-ITERATION 0: + -75.904184047 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.906461511 0.000000000000 ( 0.00) + -75.902513350 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.904335739 Eh DE= -3.565705e-06 + --- Energy gap subspaces: Ext-Act = -1.071 Act-Int = -0.262 + N(occ)= 1.99750 1.77419 1.24992 0.97013 0.00826 + ||g|| = 1.238327e-03 Max(G)= 3.643916e-04 Rot=21,3 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.002528872 Max(X)(2,1) = 0.002017722 + --- SFit(Active Orbitals) + +MACRO-ITERATION 7: + --- Inactive Energy E0 = -63.24629638 Eh +CI-ITERATION 0: + -75.904182248 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.906467956 0.000000000000 ( 0.00) + -75.902511980 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.904336108 Eh DE= -3.689016e-07 + --- Energy gap subspaces: Ext-Act = -1.071 Act-Int = -0.254 + N(occ)= 1.99748 1.77420 1.24992 0.97013 0.00826 + ||g|| = 7.868081e-04 Max(G)= 3.022213e-04 Rot=3,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.002346018 Max(X)(2,1) = 0.001620183 + --- SFit(Active Orbitals) + +MACRO-ITERATION 8: + --- Inactive Energy E0 = -63.24406888 Eh +CI-ITERATION 0: + -75.904182447 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.906466714 0.000000000000 ( 0.00) + -75.902512256 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.904335966 Eh DE= 1.414536e-07 + --- Energy gap subspaces: Ext-Act = -1.071 Act-Int = -0.256 + N(occ)= 1.99749 1.77420 1.24992 0.97013 0.00826 + ||g|| = 8.673854e-04 Max(G)= 3.780289e-04 Rot=6,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.002339686 Max(X)(2,1) = 0.001645085 + --- SFit(Active Orbitals) + +MACRO-ITERATION 9: + --- Inactive Energy E0 = -63.22396347 Eh +CI-ITERATION 0: + -75.904187737 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.906445661 0.000000000000 ( 0.00) + -75.902517638 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.904334693 Eh DE= 1.272947e-06 + --- Energy gap subspaces: Ext-Act = -1.070 Act-Int = -0.280 + N(occ)= 1.99753 1.77415 1.24992 0.97014 0.00826 + ||g|| = 6.980311e-04 Max(G)= 3.128048e-04 Rot=6,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.001932913 Max(X)(2,1) = 0.001264588 + --- SFit(Active Orbitals) + +MACRO-ITERATION 10: + --- Inactive Energy E0 = -63.18712888 Eh +CI-ITERATION 0: + -75.904199064 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.906404957 0.000000000000 ( 0.00) + -75.902529506 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.904333148 Eh DE= 1.545811e-06 + --- Energy gap subspaces: Ext-Act = -1.066 Act-Int = -0.324 + N(occ)= 1.99759 1.77407 1.24992 0.97015 0.00827 + ||g|| = 6.152153e-04 Max(G)= 2.997337e-04 Rot=6,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.001146831 Max(X)(25,6) = 0.000466482 + --- SFit(Active Orbitals) + +MACRO-ITERATION 11: + --- Inactive Energy E0 = -63.17025252 Eh +CI-ITERATION 0: + -75.904207144 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.906380454 0.000000000000 ( 0.00) + -75.902537023 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.904332941 Eh DE= 2.062391e-07 + --- Energy gap subspaces: Ext-Act = -1.064 Act-Int = -0.345 + N(occ)= 1.99761 1.77404 1.24992 0.97015 0.00828 + ||g|| = 3.702276e-04 Max(G)= 1.237182e-04 Rot=18,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.000943325 Max(X)(2,1) = 0.000838289 + --- SFit(Active Orbitals) + +MACRO-ITERATION 12: + --- Inactive Energy E0 = -63.16412674 Eh +CI-ITERATION 0: + -75.904210184 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.906371105 0.000000000000 ( 0.00) + -75.902540169 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.904332910 Eh DE= 3.089799e-08 + --- Energy gap subspaces: Ext-Act = -1.063 Act-Int = -0.353 + N(occ)= 1.99761 1.77403 1.24992 0.97015 0.00828 + ||g|| = 2.606980e-04 Max(G)= -1.395053e-04 Rot=6,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.000231514 Max(X)(2,1) = 0.000154444 + --- SFit(Active Orbitals) + +MACRO-ITERATION 13: + --- Inactive Energy E0 = -63.16232801 Eh +CI-ITERATION 0: + -75.904211551 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.906366831 0.000000000000 ( 0.00) + -75.902541738 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.904332918 Eh DE= -7.332716e-09 + --- Energy gap subspaces: Ext-Act = -1.062 Act-Int = -0.355 + N(occ)= 1.99762 1.77403 1.24992 0.97016 0.00828 + ||g|| = 1.022842e-04 Max(G)= -5.030688e-05 Rot=6,1 + ---- THE CAS-SCF ENERGY HAS CONVERGED ---- + ---- THE CAS-SCF GRADIENT HAS CONVERGED ---- + --- FINALIZING ORBITALS --- + ---- DOING ONE FINAL ITERATION FOR PRINTING ---- + --- Canonicalize Internal Space + --- Canonicalize External Space + +MACRO-ITERATION 14: + --- Inactive Energy E0 = -63.16232801 Eh + --- All densities will be recomputed +CI-ITERATION 0: + -75.904211551 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.906366831 0.000000000000 ( 0.00) + -75.902541738 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.904332918 Eh DE= 4.121148e-13 + --- Energy gap subspaces: Ext-Act = -1.063 Act-Int = -0.355 + N(occ)= 1.99771 1.77465 1.24992 0.96946 0.00825 + ||g|| = 1.022842e-04 Max(G)= 5.026290e-05 Rot=6,1 +-------------- +CASSCF RESULTS +-------------- + +Final CASSCF energy : -75.904332918 Eh -2065.4619 eV + + +--------------------------------------------- +CAS-SCF STATES FOR BLOCK 0 MULT= 3 NROOTS= 1 +--------------------------------------------- + +ROOT 0: E= -75.9042115513 Eh + 0.98367 [ 34]: 22110 + 0.01116 [ 29]: 21120 + 0.00281 [ 22]: 20112 + + +--------------------------------------------- +CAS-SCF STATES FOR BLOCK 1 MULT= 1 NROOTS= 2 +--------------------------------------------- + +ROOT 0: E= -75.9063668309 Eh + 0.77979 [ 38]: 21210 + 0.18881 [ 44]: 22200 + 0.02857 [ 31]: 20220 +ROOT 1: E= -75.9025417378 Eh 0.104 eV 839.5 cm**-1 + 0.97908 [ 43]: 22110 + 0.01580 [ 36]: 21120 + 0.00282 [ 27]: 20112 + + +----------------------------- +SA-CASSCF TRANSITION ENERGIES +------------------------------ + +LOWEST ROOT (ROOT 0 ,MULT 1) = -75.906366831 Eh -2065.517 eV + +STATE ROOT MULT DE/a.u. DE/eV DE/cm**-1 + 1: 0 3 0.002155 0.059 473.0 + 2: 1 1 0.003825 0.104 839.5 + + +-------------- +DENSITY MATRIX +-------------- + + 0 1 2 3 4 + 0 1.997713 -0.000000 -0.000000 -0.000000 0.000000 + 1 -0.000000 1.774654 0.000000 -0.000000 0.000000 + 2 -0.000000 0.000000 1.249922 0.000000 -0.000000 + 3 -0.000000 -0.000000 0.000000 0.969458 -0.000000 + 4 0.000000 0.000000 -0.000000 -0.000000 0.008253 +Trace of the electron density: 6.000000 +Extracting Spin-Density from 2-RDM (MULT=3) ... done +Extracting Spin-Density from 2-RDM (MULT=1) ... done + +------------------- +SPIN-DENSITY MATRIX +------------------- + + 0 1 2 3 4 + 0 0.000054 0.000122 0.000000 -0.000731 0.003248 + 1 0.000122 0.005765 -0.000000 -0.052846 0.007431 + 2 0.000000 -0.000000 0.499841 -0.000000 -0.000000 + 3 -0.000731 -0.052846 -0.000000 0.494201 -0.001450 + 4 0.003248 0.007431 -0.000000 -0.001450 0.000139 +Trace of the spin density: 1.000000 + +----------------- +ENERGY COMPONENTS +----------------- + +One electron energy : -117.675109600 Eh -3202.1025 eV +Two electron energy : 35.045276979 Eh 953.6305 eV +Nuclear repulsion energy : 6.725499703 Eh 183.0102 eV + ---------------- + -75.904332918 + +Kinetic energy : 75.958749113 Eh 2066.9426 eV +Potential energy : -151.863082030 Eh -4132.4045 eV +Virial ratio : -1.999283609 + ---------------- + -75.904332918 + +Core energy : -63.162328011 Eh -1718.7343 eV + + +---------------------------- +LOEWDIN REDUCED ACTIVE MOs +---------------------------- + + 0 1 2 3 4 5 + -20.62092 -0.84178 -1.19711 -0.48205 -0.33079 -0.16551 + 2.00000 2.00000 1.99771 1.77465 1.24992 0.96946 + -------- -------- -------- -------- -------- -------- + 0 O s 99.3 1.9 73.7 0.0 0.0 1.0 + 0 O pz 0.0 0.0 0.0 0.0 92.3 0.0 + 0 O px 0.0 7.1 0.9 78.4 0.0 6.5 + 0 O py 0.0 58.7 7.8 9.1 0.0 0.7 + 1 H s 0.0 0.0 0.3 3.4 0.0 88.8 + 2 H s 0.1 28.3 6.5 0.0 0.0 1.2 + 2 H pz 0.0 0.0 0.0 0.0 7.6 0.0 + 2 H px 0.1 0.3 1.1 7.4 0.0 0.3 + 2 H py 0.5 2.3 9.3 0.8 0.0 0.2 + + 6 7 8 9 10 11 + 1.11943 0.05653 0.08531 0.17964 0.19106 0.24235 + 0.00825 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 O s 20.3 0.4 1.0 7.7 0.0 24.8 + 0 O pz 0.0 0.0 0.0 0.0 89.8 0.0 + 0 O px 56.6 0.5 0.1 14.5 0.0 14.7 + 0 O py 2.5 3.1 1.7 59.0 0.0 25.8 + 1 H s 0.4 2.8 93.0 1.4 0.0 1.5 + 1 H pz 0.0 0.0 0.0 0.0 6.9 0.0 + 1 H px 0.7 0.6 2.4 0.4 0.0 9.8 + 2 H s 4.4 87.1 1.2 7.8 0.0 8.3 + 2 H px 9.6 1.0 0.0 0.2 0.0 2.5 + 2 H py 1.3 3.8 0.1 5.0 0.0 9.1 + + +------------------------------------------------------------- + Forming the transition density ... done in 0.0 sec +------------------------------------------------------------- +Memory for address arrays ... done +Make address arrays ... done +Memory for buffers ... done +Setting up spin-function prototypes ... (MAXOPEN=4) 2 4 6 done +Trivial cases - DOMO's ... done ( 0.0 MB) +Number of open shells ... 2 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Number of open shells ... 4 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Coupling container construction done +Memory for address arrays ... done +Make address arrays ... done +Memory for buffers ... done +Setting up spin-function prototypes ... (MAXOPEN=4) 0 2 4 6 done +Trivial cases - DOMO's ... done ( 0.0 MB) +Number of open shells ... 0 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Number of open shells ... 2 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Number of open shells ... 4 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Coupling container construction done + +-------------- +CASSCF TIMINGS +-------------- + +Total time ... 8.8 sec +Sum of individual times ... 8.0 sec ( 91.3%) + +Calculation of AO operators + F(Core) operator ... 0.1 sec ( 0.7%) + G(Act) operator ... 0.2 sec ( 2.2%) +Calculation of MO transformed quantities + J(MO) operators ... 3.7 sec ( 42.4%) + AO->MO one electron integrals ... 0.0 sec ( 0.0%) +Configuration interaction steps + CI-setup phase ... 0.2 sec ( 2.2%) + CI-solution phase ... 3.6 sec ( 41.5%) + Generation of densities ... 0.0 sec ( 0.2%) +Orbital improvement steps + Orbital gradient ... 0.1 sec ( 1.0%) + O(1) converger ... 0.1 sec ( 0.9%) +CPCM steps + Total CPCM time ... 0.0 sec ( 0.1%) +Properties ... 0.0 sec ( 0.2%) + SOC integral calculation ... 0.0 sec ( 0.0%) + SSC RMEs (incl. integrals) ... 0.0 sec ( 0.0%) + SOC RMEs ... 0.0 sec ( 0.0%) + +Maximum memory used throughout the entire CASSCF-calculation: 40.9 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +------------------------------------------------------------------------------ + ORCA PROPERTY INTEGRAL CALCULATIONS +------------------------------------------------------------------------------ + +GBWName ... ho-h_cas_aDZ_scanSA.gbw +Number of atoms ... 3 +Number of basis functions ... 47 +Max core memory ... 2000 MB + +Dipole integrals ... YES +Quadrupole integrals ... NO +Linear momentum integrals ... NO +Angular momentum integrals ... YES +Higher moments length integrals ... NO +Higher moments velocity integrals ... NO +Kinetic energy integrals ... NO +GIAO right hand sides ... NO +GIAO dipole derivative integrals ... NO +SOC integrals ... NO +EPR diamagnetic integrals (GIAO) ... NO +EPR gauge integrals ... NO +Field gradient integrals ... NO ( 0 nuclei) +Spin-dipole/Fermi contact integrals ... NO ( 0 nuclei) +Contact density integrals ... NO ( 0 nuclei) +Nucleus-orbit integrals ... NO ( 0 nuclei) +Geometric perturbations ... NO ( 3 nuclei) + +Choice of electric origin ... Center of mass +Position of electric origin ... ( -1.1993, -1.0611, -0.0080) +Choice of magnetic origin ... GIAO +Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) + +Calculating integrals ... Electric Dipole (Length) done ( 0.0 sec) +Calculating integrals ... Angular Momentum (ElOri) done ( 0.0 sec) + +Property integrals calculated in 0.0 sec + +Maximum memory used throughout the entire PROPINT-calculation: 3.7 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + ORCA-CASSCF +------------------------------------------------------------------------------- + +Setting up the integral package ... done + + +========================================== +CASSCF UV, CD spectra and dipole moments +========================================== + +---------------------------------------------------------------------------------------------------- + ABSORPTION SPECTRUM VIA TRANSITION ELECTRIC DIPOLE MOMENTS +---------------------------------------------------------------------------------------------------- + Transition Energy Energy Wavelength fosc(D2) D2 DX DY DZ + (eV) (cm-1) (nm) (au**2) (au) (au) (au) +---------------------------------------------------------------------------------------------------- + 0-1A -> 1-1A 0.104086 839.5 11911.7 0.000000356 0.00014 -0.00000 0.00000 0.01181 + +------------------------------------------------------------------------------------------ + CD SPECTRUM VIA TRANSITION ELECTRIC DIPOLE MOMENTS +------------------------------------------------------------------------------------------ + Transition Energy Energy Wavelength R MX MY MZ + (eV) (cm-1) (nm) (1e40*cgs) (au) (au) (au) +------------------------------------------------------------------------------------------ + 0-1A -> 1-1A 0.104086 839.5 11911.7 0.00000 0.16011 0.45474 0.00000 +Calculating Transition_Moments ... + +-------------- +CASSCF TIMINGS +-------------- + +Total time ... 0.5 sec +Sum of individual times ... 0.2 sec ( 42.5%) + +Calculation of AO operators +Calculation of MO transformed quantities +Configuration interaction steps + CI-setup phase ... 0.2 sec ( 42.5%) +Orbital improvement steps + +Maximum memory used throughout the entire CASSCF-calculation: 40.9 MB + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -75.904332917816 +------------------------- -------------------- + + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) +Two-electron gradient (SHARK) ... done ( 0.0 sec) + +WARNING: THERE ARE 3 CONSTRAINED CARTESIAN COORDINATES + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 O : 0.024561067 0.069106336 0.000000000 + 2 H : -0.001708741 0.000649749 0.000000000 + 3 H : -0.022852326 -0.069756086 -0.000000000 + +Difference to translation invariance: + : 0.0000000000 0.0000000000 0.0000000000 + +Difference to rotation invariance: + : -0.0000000000 0.0000000000 0.0000074690 + +Norm of the Cartesian gradient ... 0.1037806054 +RMS gradient ... 0.0345935351 +MAX gradient ... 0.0697560859 + +------- +TIMINGS +------- + +Total SCF gradient time .... 0.037 sec + +Densities .... 0.002 sec ( 4.9%) +One electron gradient .... 0.004 sec ( 11.8%) +Two electron gradient .... 0.019 sec ( 50.6%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 17.7 MB +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (2022 redundants) done +Validating the new internal coordinates .... (2022 redundants) done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 3 +Number of internal coordinates .... 3 +Current Energy .... -75.904332918 Eh +Current gradient norm .... 0.103780605 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.700 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.918922108 +Lowest eigenvalues of augmented Hessian: + -0.000679982 0.003662847 0.307809428 +Length of the computed step .... 0.429240998 +The final length of the internal step .... 0.318805788 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.1840626077 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0712938012 RMS(Int)= 0.1840502293 + Iter 5: RMS(Cart)= 0.0000003413 RMS(Int)= 0.0000005393 +Imposing constraints: + Iter 0: RMS(Cart)= 0.0000000011 RMS(Int)= 0.0000000001 +CONVERGED +done +Storing new coordinates .... done +The predicted energy change is .... -0.000212973 +Previously predicted energy change .... -0.000444469 +Actually observed energy change .... -0.000619905 +Ratio of predicted to observed change .... 1.394709120 +New trust radius .... 0.700000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0006199054 0.0000050000 NO + RMS gradient 0.0011286828 0.0001000000 NO + MAX gradient 0.0018211973 0.0003000000 NO + RMS step 0.1840626077 0.0020000000 NO + MAX step 0.3000000000 0.0040000000 NO + ........................................................ + Max(Bonds) 0.1588 Max(Angles) 6.18 + Max(Dihed) 0.00 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(H 1,O 0) 2.3423 -0.001821 0.1588 2.5011 + 2. B(H 2,O 0) 0.9000 -0.073402 0.0000 0.9000 C + 3. A(H 1,O 0,H 2) 87.27 -0.000711 -6.18 81.09 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 7.702 %) +Internal coordinates : 0.000 s ( 0.409 %) +B/P matrices and projection : 0.000 s ( 2.892 %) +Hessian update/contruction : 0.001 s (45.709 %) +Making the step : 0.000 s ( 3.049 %) +Converting the step to Cartesian: 0.000 s ( 2.766 %) +Storing new data : 0.001 s (16.378 %) +Checking convergence : 0.000 s ( 0.377 %) +Final printing : 0.001 s (20.685 %) +Total time : 0.003 s + +Time for energy+gradient : 17.830 s +Time for complete geometry iter : 19.143 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 14 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + O -0.857708 -0.548148 -0.004254 + H 1.550095 -1.224766 -0.004254 + H -0.482955 0.270118 -0.004254 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 O 8.0000 0 15.999 -1.620833 -1.035849 -0.008039 + 1 H 1.0000 0 1.008 2.929254 -2.314473 -0.008039 + 2 H 1.0000 0 1.008 -0.912652 0.510450 -0.008039 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + H 1 0 0 2.501065059542 0.00000000 0.00000000 + H 1 2 0 0.899999999662 81.08887239 0.00000000 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + H 1 0 0 4.726328005654 0.00000000 0.00000000 + H 1 2 0 1.700753519891 81.08887239 0.00000000 + + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021, v3 2022-2024 +------------------------------------------------------------------------------ + + +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 3 +Number of basis functions ... 47 +Number of shells ... 25 +Maximum angular momentum ... 2 +Integral batch strategy ... SHARK/LIBINT Hybrid +RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) +Printlevel ... 1 +Contraction scheme used ... PARTIAL GENERAL contraction +Prescreening option ... SCHWARTZ + Thresh ... 2.500e-11 + Tcut ... 2.500e-12 + Tpresel ... 2.500e-12 +Coulomb Range Separation ... NOT USED +Exchange Range Separation ... NOT USED +Multipole approximations ... NOT USED +Finite Nucleus Model ... NOT USED +CABS basis ... NOT available +Auxiliary Coulomb fitting basis ... NOT available +Auxiliary J/K fitting basis ... NOT available +Auxiliary Correlation fitting basis ... NOT available +Auxiliary 'external' fitting basis ... NOT available + +Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 25 +Save PGC pre-screening integrals ... done ( 0.0 sec) Dimension = 25 +Calculate PGC overlap integrals ... done ( 0.0 sec) Dimension = 19 +Calculating pre-screening integrals (ORCA) ... done ( 0.1 sec) Dimension = 19 +Check shell pair data ... done ( 0.0 sec) +Shell pair information +Shell pair cut-off parameter TPreSel ... 2.5e-12 +Total number of shell pairs ... 325 +Shell pairs after pre-screening ... 325 +Total number of primitive shell pairs ... 505 +Primitive shell pairs kept ... 480 + la=0 lb=0: 136 shell pairs + la=1 lb=0: 112 shell pairs + la=1 lb=1: 28 shell pairs + la=2 lb=0: 32 shell pairs + la=2 lb=1: 14 shell pairs + la=2 lb=2: 3 shell pairs + +Calculating one electron integrals ... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 6.606144439739 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 2.809e-03 +Time for diagonalization ... 0.001 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.001 sec +Total time needed ... 0.005 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit +Diffuse basis detected: some atoms will have their outermost + angular grid increased by 1. + +Total number of grid points ... 13612 +Total number of batches ... 214 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4537 + +--------------------- +SHARK GRID GENERATION +--------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit +Diffuse basis detected: some atoms will have their outermost + angular grid increased by 1. +Steep s-basis detected: some atoms will have their radial + grid points doubled. + +Total number of grid points ... 20176 +Total number of batches ... 316 +Average number of points per batch ... 63 +Average number of grid points per atom ... 6725 +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 0.2 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 11.4 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +Occupation numbers will be reassigned to an Aufbau configuration + **** ENERGY FILE WAS UPDATED (ho-h_cas_aDZ_scanSA.en.tmp) **** +Finished Guess after 0.3 sec +Maximum memory used throughout the entire GUESS-calculation: 3.6 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + ORCA-CASSCF +------------------------------------------------------------------------------- + +Setting up the integral package ... Building the CAS space ... done (35 configurations for Mult=3) +Building the CAS space ... done (45 configurations for Mult=1) + +SYSTEM-SPECIFIC SETTINGS: +Number of active electrons ... 6 +Number of active orbitals ... 5 +Total number of electrons ... 10 +Total number of orbitals ... 41 + +Determined orbital ranges: + Internal 0 - 1 ( 2 orbitals) + Active 2 - 6 ( 5 orbitals) + External 7 - 40 ( 34 orbitals) +Number of rotation parameters ... 248 + +CI-STEP: +CI strategy ... General CI +Number of multiplicity blocks ... 2 +BLOCK 0 WEIGHT= 0.5000 + Multiplicity ... 3 + #(Configurations) ... 35 + #(CSFs) ... 45 + #(Roots) ... 1 + ROOT=0 WEIGHT= 0.500000 + +BLOCK 1 WEIGHT= 0.5000 + Multiplicity ... 1 + #(Configurations) ... 45 + #(CSFs) ... 50 + #(Roots) ... 2 + ROOT=0 WEIGHT= 0.250000 + ROOT=1 WEIGHT= 0.250000 + + PrintLevel ... 1 + N(GuessMat) ... 2048 + MaxDim(CI) ... 10 + MaxIter(CI) ... 64 + Energy Tolerance CI ... 2.50e-09 + Residual Tolerance CI ... 2.50e-09 + Shift(CI) ... 1.00e-04 + +INTEGRAL-TRANSFORMATION-STEP: + Algorithm ... EXACT + +ORBITAL-IMPROVEMENT-STEP: + Algorithm ... SuperCI(PT) + Default Parametrization ... CAYLEY + Act-Act rotations ... depends on algorithm used + + Note: SuperCI(PT) will ignore FreezeIE, FreezeAct and FreezeGrad. In general Default settings are encouraged. + In conjunction with ShiftUp, ShiftDn or GradScaling the performance of SuperCI(PT) is less optimal. + + MaxRot ... 2.00e-01 + Max. no of vectors (DIIS) ... 15 + DThresh (cut-off) metric ... 1.00e-06 + Switch step at gradient ... 3.00e-02 + Switch step at iteration ... 50 + Switch step to ... SuperCI(PT) + +SCF-SETTINGS: + Incremental ... on + RIJCOSX approximation ... off + RI-JK approximation ... off + AO integral handling ... DIRECT + Integral Neglect Thresh ... 2.50e-11 + Primitive cutoff TCut ... 2.50e-12 + Energy convergence tolerance ... 2.50e-08 + Orbital gradient convergence ... 2.50e-04 + Max. number of iterations ... 75 + + +FINAL ORBITALS: + Active Orbitals ... natural + Internal Orbitals ... canonical + External Orbitals ... canonical + +------------------ +CAS-SCF ITERATIONS +------------------ + + +MACRO-ITERATION 1: + --- Inactive Energy E0 = -63.22591398 Eh +CI-ITERATION 0: + -75.903395251 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.902350092 0.000000000000 ( 0.00) + -75.900215266 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + + <<<<<<<<<<<<<<<<<>>>>>>>>>>>>>>>>> + +BLOCK 0 MULT= 3 NROOTS= 1 +ROOT 0: E= -75.9033952508 Eh + 0.98146 [ 34]: 22110 + 0.01347 [ 29]: 21120 + 0.00282 [ 22]: 20112 + +BLOCK 1 MULT= 1 NROOTS= 2 +ROOT 0: E= -75.9023500924 Eh + 0.97751 [ 43]: 22110 + 0.01743 [ 36]: 21120 + 0.00283 [ 27]: 20112 +ROOT 1: E= -75.9002152656 Eh 0.058 eV 468.5 cm**-1 + 0.81503 [ 38]: 21210 + 0.14999 [ 44]: 22200 + 0.03236 [ 31]: 20220 + + <<<<<<<<<<<<<<<<<>>>>>>>>>>>>>>>>> + + E(CAS)= -75.902338965 Eh DE= 0.000000e+00 + --- Energy gap subspaces: Ext-Act = -1.071 Act-Int = -0.357 + N(occ)= 1.99778 1.76245 1.24993 0.98167 0.00817 + ||g|| = 1.832132e-01 Max(G)= 7.211118e-02 Rot=35,3 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.040960651 Max(X)(2,1) = 0.019594406 + --- SFit(Active Orbitals) + +MACRO-ITERATION 2: + --- Inactive Energy E0 = -63.24359803 Eh +CI-ITERATION 0: + -75.905295084 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.904220862 0.000000000000 ( 0.00) + -75.902323939 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.904283743 Eh DE= -1.944778e-03 + --- Energy gap subspaces: Ext-Act = -1.076 Act-Int = -0.335 + N(occ)= 1.99780 1.76299 1.24993 0.98114 0.00814 + ||g|| = 3.467741e-02 Max(G)= 1.252438e-02 Rot=35,3 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.044066623 Max(X)(2,1) = 0.039687437 + --- SFit(Active Orbitals) + +MACRO-ITERATION 3: + --- Inactive Energy E0 = -63.25821339 Eh +CI-ITERATION 0: + -75.905358430 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.904280208 0.000000000000 ( 0.00) + -75.902533733 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.904382701 Eh DE= -9.895803e-05 + --- Energy gap subspaces: Ext-Act = -1.077 Act-Int = -0.318 + N(occ)= 1.99779 1.76306 1.24993 0.98108 0.00814 + ||g|| = 2.608917e-02 Max(G)= 9.647513e-03 Rot=21,3 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.036261909 Max(X)(2,1) = 0.032194890 + --- SFit(Active Orbitals) + +MACRO-ITERATION 4: + --- Inactive Energy E0 = -63.33294734 Eh +CI-ITERATION 0: + -75.905458877 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.904366000 0.000000000000 ( 0.00) + -75.903353623 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.904659344 Eh DE= -2.766435e-04 + --- Energy gap subspaces: Ext-Act = -1.082 Act-Int = -0.234 + N(occ)= 1.99758 1.76348 1.24993 0.98086 0.00815 + ||g|| = 6.793073e-03 Max(G)= -3.024596e-03 Rot=3,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.017934456 Max(X)(2,1) = 0.016789187 + --- SFit(Active Orbitals) + +MACRO-ITERATION 5: + --- Inactive Energy E0 = -63.38204573 Eh +CI-ITERATION 0: + -75.905459590 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.904366184 0.000000000000 ( 0.00) + -75.903528636 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.904703500 Eh DE= -4.415583e-05 + --- Energy gap subspaces: Ext-Act = -1.084 Act-Int = -0.180 + N(occ)= 1.99733 1.76370 1.24993 0.98088 0.00816 + ||g|| = 5.322540e-03 Max(G)= -2.176922e-03 Rot=21,3 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.006988587 Max(X)(2,1) = 0.006500922 + --- SFit(Active Orbitals) + +MACRO-ITERATION 6: + --- Inactive Energy E0 = -63.40434239 Eh +CI-ITERATION 0: + -75.905460019 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.904368096 0.000000000000 ( 0.00) + -75.903550873 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.904709751 Eh DE= -6.251604e-06 + --- Energy gap subspaces: Ext-Act = -1.084 Act-Int = -0.155 + N(occ)= 1.99720 1.76377 1.24993 0.98092 0.00817 + ||g|| = 1.684190e-03 Max(G)= -5.360275e-04 Rot=21,3 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.003660368 Max(X)(2,1) = 0.002768733 + --- SFit(Active Orbitals) + +MACRO-ITERATION 7: + --- Inactive Energy E0 = -63.41534214 Eh +CI-ITERATION 0: + -75.905456563 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.904365287 0.000000000000 ( 0.00) + -75.903564038 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.904710613 Eh DE= -8.613102e-07 + --- Energy gap subspaces: Ext-Act = -1.084 Act-Int = -0.143 + N(occ)= 1.99716 1.76380 1.24993 0.98093 0.00818 + ||g|| = 1.303133e-03 Max(G)= 4.574658e-04 Rot=3,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.003450951 Max(X)(2,1) = 0.002245254 + --- SFit(Active Orbitals) + +MACRO-ITERATION 8: + --- Inactive Energy E0 = -63.41203616 Eh +CI-ITERATION 0: + -75.905456987 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.904365745 0.000000000000 ( 0.00) + -75.903561520 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.904710310 Eh DE= 3.031133e-07 + --- Energy gap subspaces: Ext-Act = -1.083 Act-Int = -0.147 + N(occ)= 1.99717 1.76379 1.24993 0.98093 0.00818 + ||g|| = 1.378420e-03 Max(G)= -5.458163e-04 Rot=6,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.003437104 Max(X)(2,1) = 0.002269853 + --- SFit(Active Orbitals) + +MACRO-ITERATION 9: + --- Inactive Energy E0 = -63.38147537 Eh +CI-ITERATION 0: + -75.905465289 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.904374115 0.000000000000 ( 0.00) + -75.903525358 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.904707513 Eh DE= 2.797012e-06 + --- Energy gap subspaces: Ext-Act = -1.082 Act-Int = -0.180 + N(occ)= 1.99724 1.76372 1.24993 0.98093 0.00817 + ||g|| = 1.067668e-03 Max(G)= -3.979837e-04 Rot=6,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.002877021 Max(X)(2,1) = 0.001649449 + --- SFit(Active Orbitals) + +MACRO-ITERATION 10: + --- Inactive Energy E0 = -63.32873608 Eh +CI-ITERATION 0: + -75.905481374 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.904390764 0.000000000000 ( 0.00) + -75.903461942 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.904703864 Eh DE= 3.648968e-06 + --- Energy gap subspaces: Ext-Act = -1.078 Act-Int = -0.239 + N(occ)= 1.99734 1.76360 1.24993 0.98094 0.00818 + ||g|| = 9.944743e-04 Max(G)= -3.903162e-04 Rot=6,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.002045268 Max(X)(24,6) = -0.000843017 + --- SFit(Active Orbitals) + +MACRO-ITERATION 11: + --- Inactive Energy E0 = -63.29062687 Eh +CI-ITERATION 0: + -75.905497763 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.904406633 0.000000000000 ( 0.00) + -75.903409038 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.904702799 Eh DE= 1.064768e-06 + --- Energy gap subspaces: Ext-Act = -1.074 Act-Int = -0.284 + N(occ)= 1.99741 1.76354 1.24993 0.98093 0.00819 + ||g|| = 7.306266e-04 Max(G)= -2.742490e-04 Rot=18,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.001597448 Max(X)(2,1) = 0.001402593 + --- SFit(Active Orbitals) + +MACRO-ITERATION 12: + --- Inactive Energy E0 = -63.27265646 Eh +CI-ITERATION 0: + -75.905505314 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.904414457 0.000000000000 ( 0.00) + -75.903385209 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.904702574 Eh DE= 2.251848e-07 + --- Energy gap subspaces: Ext-Act = -1.071 Act-Int = -0.305 + N(occ)= 1.99744 1.76350 1.24993 0.98093 0.00820 + ||g|| = 4.562404e-04 Max(G)= 1.998223e-04 Rot=6,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.000345693 Max(X)(24,6) = -0.000161653 + --- SFit(Active Orbitals) + +MACRO-ITERATION 13: + --- Inactive Energy E0 = -63.26921484 Eh +CI-ITERATION 0: + -75.905507595 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.904416936 0.000000000000 ( 0.00) + -75.903378260 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.904702597 Eh DE= -2.284398e-08 + --- Energy gap subspaces: Ext-Act = -1.071 Act-Int = -0.309 + N(occ)= 1.99744 1.76350 1.24993 0.98094 0.00820 + ||g|| = 1.822343e-04 Max(G)= 7.949568e-05 Rot=6,1 + ---- THE CAS-SCF ENERGY HAS CONVERGED ---- + ---- THE CAS-SCF GRADIENT HAS CONVERGED ---- + --- FINALIZING ORBITALS --- + ---- DOING ONE FINAL ITERATION FOR PRINTING ---- + --- Canonicalize Internal Space + --- Canonicalize External Space + +MACRO-ITERATION 14: + --- Inactive Energy E0 = -63.26921484 Eh + --- All densities will be recomputed +CI-ITERATION 0: + -75.905507595 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.904416936 0.000000000000 ( 0.00) + -75.903378260 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.904702597 Eh DE= -4.460787e-11 + --- Energy gap subspaces: Ext-Act = -1.072 Act-Int = -0.310 + N(occ)= 1.99772 1.76383 1.24993 0.98034 0.00817 + ||g|| = 1.822343e-04 Max(G)= -7.941661e-05 Rot=6,1 +-------------- +CASSCF RESULTS +-------------- + +Final CASSCF energy : -75.904702597 Eh -2065.4720 eV + + +--------------------------------------------- +CAS-SCF STATES FOR BLOCK 0 MULT= 3 NROOTS= 1 +--------------------------------------------- + +ROOT 0: E= -75.9055075952 Eh + 0.98727 [ 34]: 22110 + 0.00765 [ 29]: 21120 + 0.00284 [ 22]: 20112 + + +--------------------------------------------- +CAS-SCF STATES FOR BLOCK 1 MULT= 1 NROOTS= 2 +--------------------------------------------- + +ROOT 0: E= -75.9044169361 Eh + 0.98416 [ 43]: 22110 + 0.01081 [ 36]: 21120 + 0.00285 [ 27]: 20112 +ROOT 1: E= -75.9033782600 Eh 0.028 eV 228.0 cm**-1 + 0.85157 [ 38]: 21210 + 0.12523 [ 44]: 22200 + 0.02048 [ 31]: 20220 + + +----------------------------- +SA-CASSCF TRANSITION ENERGIES +------------------------------ + +LOWEST ROOT (ROOT 0 ,MULT 3) = -75.905507595 Eh -2065.494 eV + +STATE ROOT MULT DE/a.u. DE/eV DE/cm**-1 + 1: 0 1 0.001091 0.030 239.4 + 2: 1 1 0.002129 0.058 467.3 + + +-------------- +DENSITY MATRIX +-------------- + + 0 1 2 3 4 + 0 1.997723 -0.000000 -0.000000 0.000000 -0.000000 + 1 -0.000000 1.763830 0.000000 0.000000 -0.000000 + 2 -0.000000 0.000000 1.249931 0.000000 0.000000 + 3 0.000000 0.000000 0.000000 0.980345 0.000000 + 4 -0.000000 -0.000000 0.000000 0.000000 0.008171 +Trace of the electron density: 6.000000 +Extracting Spin-Density from 2-RDM (MULT=3) ... done +Extracting Spin-Density from 2-RDM (MULT=1) ... done + +------------------- +SPIN-DENSITY MATRIX +------------------- + + 0 1 2 3 4 + 0 0.000046 0.000087 0.000000 -0.000455 -0.002958 + 1 0.000087 0.003973 -0.000000 -0.043844 -0.006905 + 2 0.000000 -0.000000 0.499852 -0.000000 0.000000 + 3 -0.000455 -0.043844 -0.000000 0.496025 0.001126 + 4 -0.002958 -0.006905 0.000000 0.001126 0.000105 +Trace of the spin density: 1.000000 + +----------------- +ENERGY COMPONENTS +----------------- + +One electron energy : -117.441022148 Eh -3195.7327 eV +Two electron energy : 34.930175111 Eh 950.4984 eV +Nuclear repulsion energy : 6.606144440 Eh 179.7623 eV + ---------------- + -75.904702597 + +Kinetic energy : 75.957560704 Eh 2066.9103 eV +Potential energy : -151.862263300 Eh -4132.3823 eV +Virial ratio : -1.999304110 + ---------------- + -75.904702597 + +Core energy : -63.269214843 Eh -1721.6429 eV + + +---------------------------- +LOEWDIN REDUCED ACTIVE MOs +---------------------------- + + 0 1 2 3 4 5 + -20.61954 -0.86347 -1.17383 -0.47752 -0.32989 -0.17469 + 2.00000 2.00000 1.99772 1.76383 1.24993 0.98034 + -------- -------- -------- -------- -------- -------- + 0 O s 99.3 2.9 72.8 0.0 0.0 0.7 + 0 O pz 0.0 0.0 0.0 0.0 92.4 0.0 + 0 O px 0.0 11.4 1.8 73.2 0.0 4.9 + 0 O py 0.0 52.4 8.9 15.6 0.0 0.7 + 1 H s 0.0 0.0 0.2 2.2 0.0 91.4 + 2 H s 0.1 29.2 5.7 0.0 0.0 1.1 + 2 H pz 0.0 0.0 0.0 0.0 7.6 0.0 + 2 H px 0.1 0.5 1.8 6.9 0.0 0.3 + 2 H py 0.5 2.2 8.5 1.4 0.0 0.2 + + 6 7 8 9 10 11 + 1.12865 0.05708 0.08496 0.17923 0.19109 0.23812 + 0.00817 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 O s 19.9 0.3 0.8 6.1 0.0 29.1 + 0 O pz 0.0 0.0 0.0 0.0 89.5 0.0 + 0 O px 55.5 0.6 0.1 16.8 0.0 12.1 + 0 O py 4.5 2.3 1.8 59.4 0.0 24.4 + 1 H s 0.3 4.0 92.1 1.3 0.0 1.3 + 1 H pz 0.0 0.0 0.0 0.0 7.1 0.0 + 1 H px 0.7 0.6 2.6 0.4 0.0 10.7 + 2 H s 4.0 86.7 1.9 7.0 0.0 9.1 + 2 H px 9.7 1.2 0.0 0.4 0.0 2.7 + 2 H py 1.2 3.4 0.1 4.7 0.0 8.3 + + +------------------------------------------------------------- + Forming the transition density ... done in 0.0 sec +------------------------------------------------------------- +Memory for address arrays ... done +Make address arrays ... done +Memory for buffers ... done +Setting up spin-function prototypes ... (MAXOPEN=4) 2 4 6 done +Trivial cases - DOMO's ... done ( 0.0 MB) +Number of open shells ... 2 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Number of open shells ... 4 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Coupling container construction done +Memory for address arrays ... done +Make address arrays ... done +Memory for buffers ... done +Setting up spin-function prototypes ... (MAXOPEN=4) 0 2 4 6 done +Trivial cases - DOMO's ... done ( 0.0 MB) +Number of open shells ... 0 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Number of open shells ... 2 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Number of open shells ... 4 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Coupling container construction done + +-------------- +CASSCF TIMINGS +-------------- + +Total time ... 8.8 sec +Sum of individual times ... 8.2 sec ( 92.7%) + +Calculation of AO operators + F(Core) operator ... 0.1 sec ( 0.9%) + G(Act) operator ... 0.2 sec ( 1.9%) +Calculation of MO transformed quantities + J(MO) operators ... 3.4 sec ( 38.2%) + AO->MO one electron integrals ... 0.0 sec ( 0.0%) +Configuration interaction steps + CI-setup phase ... 0.2 sec ( 2.0%) + CI-solution phase ... 4.2 sec ( 48.0%) + Generation of densities ... 0.0 sec ( 0.4%) +Orbital improvement steps + Orbital gradient ... 0.0 sec ( 0.1%) + O(1) converger ... 0.1 sec ( 1.2%) +CPCM steps + Total CPCM time ... 0.0 sec ( 0.1%) +Properties ... 0.0 sec ( 0.1%) + SOC integral calculation ... 0.0 sec ( 0.0%) + SSC RMEs (incl. integrals) ... 0.0 sec ( 0.0%) + SOC RMEs ... 0.0 sec ( 0.0%) + +Maximum memory used throughout the entire CASSCF-calculation: 41.1 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +------------------------------------------------------------------------------ + ORCA PROPERTY INTEGRAL CALCULATIONS +------------------------------------------------------------------------------ + +GBWName ... ho-h_cas_aDZ_scanSA.gbw +Number of atoms ... 3 +Number of basis functions ... 47 +Max core memory ... 2000 MB + +Dipole integrals ... YES +Quadrupole integrals ... NO +Linear momentum integrals ... NO +Angular momentum integrals ... YES +Higher moments length integrals ... NO +Higher moments velocity integrals ... NO +Kinetic energy integrals ... NO +GIAO right hand sides ... NO +GIAO dipole derivative integrals ... NO +SOC integrals ... NO +EPR diamagnetic integrals (GIAO) ... NO +EPR gauge integrals ... NO +Field gradient integrals ... NO ( 0 nuclei) +Spin-dipole/Fermi contact integrals ... NO ( 0 nuclei) +Contact density integrals ... NO ( 0 nuclei) +Nucleus-orbit integrals ... NO ( 0 nuclei) +Geometric perturbations ... NO ( 3 nuclei) + +Choice of electric origin ... Center of mass +Position of electric origin ... ( -1.3266, -1.0209, -0.0080) +Choice of magnetic origin ... GIAO +Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) + +Calculating integrals ... Electric Dipole (Length) done ( 0.0 sec) +Calculating integrals ... Angular Momentum (ElOri) done ( 0.0 sec) + +Property integrals calculated in 0.0 sec + +Maximum memory used throughout the entire PROPINT-calculation: 3.7 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + ORCA-CASSCF +------------------------------------------------------------------------------- + +Setting up the integral package ... done + + +========================================== +CASSCF UV, CD spectra and dipole moments +========================================== +Calculating Transition_Moments ... + +-------------- +CASSCF TIMINGS +-------------- + +Total time ... 0.2 sec +Sum of individual times ... 0.2 sec ( 98.0%) + +Calculation of AO operators +Calculation of MO transformed quantities +Configuration interaction steps + CI-setup phase ... 0.2 sec ( 98.0%) +Orbital improvement steps + +Maximum memory used throughout the entire CASSCF-calculation: 39.5 MB + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -75.904702596629 +------------------------- -------------------- + + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) +Two-electron gradient (SHARK) ... done ( 0.0 sec) + +WARNING: THERE ARE 3 CONSTRAINED CARTESIAN COORDINATES + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 O : 0.031168603 0.066201334 0.000000000 + 2 H : -0.001201736 0.000548153 -0.000000000 + 3 H : -0.029966867 -0.066749487 -0.000000000 + +Difference to translation invariance: + : 0.0000000000 0.0000000000 0.0000000000 + +Difference to rotation invariance: + : -0.0000000000 0.0000000000 0.0000245626 + +Norm of the Cartesian gradient ... 0.1034859903 +RMS gradient ... 0.0344953301 +MAX gradient ... 0.0667494872 + +------- +TIMINGS +------- + +Total SCF gradient time .... 0.036 sec + +Densities .... 0.002 sec ( 5.1%) +One electron gradient .... 0.004 sec ( 11.9%) +Two electron gradient .... 0.019 sec ( 51.8%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 17.8 MB +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (2022 redundants) done +Validating the new internal coordinates .... (2022 redundants) done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 3 +Number of internal coordinates .... 3 +Current Energy .... -75.904702597 Eh +Current gradient norm .... 0.103485990 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.700 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.920724427 +Lowest eigenvalues of augmented Hessian: + -0.000396624 0.002145910 0.182029087 +Length of the computed step .... 0.423811328 +The final length of the internal step .... 0.329515103 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.1902456332 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0744849229 RMS(Int)= 0.1902317591 + Iter 5: RMS(Cart)= 0.0000013458 RMS(Int)= 0.0000021024 +Imposing constraints: + Iter 0: RMS(Cart)= 0.0000000029 RMS(Int)= 0.0000000004 +CONVERGED +done +Storing new coordinates .... done +The predicted energy change is .... -0.000103285 +Previously predicted energy change .... -0.000212973 +Actually observed energy change .... -0.000369679 +Ratio of predicted to observed change .... 1.735798651 +New trust radius .... 0.466666667 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0003696788 0.0000050000 NO + RMS gradient 0.0009274877 0.0001000000 NO + MAX gradient 0.0013060775 0.0003000000 NO + RMS step 0.1902456332 0.0020000000 NO + MAX step 0.3000000000 0.0040000000 NO + ........................................................ + Max(Bonds) 0.1588 Max(Angles) 7.81 + Max(Dihed) 0.00 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(H 1,O 0) 2.5011 -0.001306 0.1588 2.6598 + 2. B(H 2,O 0) 0.9000 -0.073163 -0.0000 0.9000 C + 3. A(H 1,O 0,H 2) 81.09 -0.000935 -7.81 73.28 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 7.488 %) +Internal coordinates : 0.000 s ( 0.399 %) +B/P matrices and projection : 0.000 s ( 2.729 %) +Hessian update/contruction : 0.002 s (50.017 %) +Making the step : 0.000 s ( 0.932 %) +Converting the step to Cartesian: 0.000 s ( 1.098 %) +Storing new data : 0.000 s (16.206 %) +Checking convergence : 0.000 s ( 0.266 %) +Final printing : 0.001 s (20.765 %) +Total time : 0.003 s + +Time for energy+gradient : 17.638 s +Time for complete geometry iter : 18.940 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 15 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + O -0.944547 -0.515129 -0.004254 + H 1.616657 -1.232671 -0.004254 + H -0.462678 0.245004 -0.004254 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 O 8.0000 0 15.999 -1.784935 -0.973452 -0.008039 + 1 H 1.0000 0 1.008 3.055039 -2.329411 -0.008039 + 2 H 1.0000 0 1.008 -0.874335 0.462991 -0.008039 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + H 1 0 0 2.659818222031 0.00000000 0.00000000 + H 1 2 0 0.899999999516 73.27892968 0.00000000 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + H 1 0 0 5.026328005653 0.00000000 0.00000000 + H 1 2 0 1.700753519614 73.27892968 0.00000000 + + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021, v3 2022-2024 +------------------------------------------------------------------------------ + + +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 3 +Number of basis functions ... 47 +Number of shells ... 25 +Maximum angular momentum ... 2 +Integral batch strategy ... SHARK/LIBINT Hybrid +RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) +Printlevel ... 1 +Contraction scheme used ... PARTIAL GENERAL contraction +Prescreening option ... SCHWARTZ + Thresh ... 2.500e-11 + Tcut ... 2.500e-12 + Tpresel ... 2.500e-12 +Coulomb Range Separation ... NOT USED +Exchange Range Separation ... NOT USED +Multipole approximations ... NOT USED +Finite Nucleus Model ... NOT USED +CABS basis ... NOT available +Auxiliary Coulomb fitting basis ... NOT available +Auxiliary J/K fitting basis ... NOT available +Auxiliary Correlation fitting basis ... NOT available +Auxiliary 'external' fitting basis ... NOT available + +Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 25 +Save PGC pre-screening integrals ... done ( 0.0 sec) Dimension = 25 +Calculate PGC overlap integrals ... done ( 0.0 sec) Dimension = 19 +Calculating pre-screening integrals (ORCA) ... done ( 0.1 sec) Dimension = 19 +Check shell pair data ... done ( 0.0 sec) +Shell pair information +Shell pair cut-off parameter TPreSel ... 2.5e-12 +Total number of shell pairs ... 325 +Shell pairs after pre-screening ... 325 +Total number of primitive shell pairs ... 505 +Primitive shell pairs kept ... 480 + la=0 lb=0: 136 shell pairs + la=1 lb=0: 112 shell pairs + la=1 lb=1: 28 shell pairs + la=2 lb=0: 32 shell pairs + la=2 lb=1: 14 shell pairs + la=2 lb=2: 3 shell pairs + +Calculating one electron integrals ... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 6.502862755615 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 2.840e-03 +Time for diagonalization ... 0.000 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.001 sec +Total time needed ... 0.005 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit +Diffuse basis detected: some atoms will have their outermost + angular grid increased by 1. + +Total number of grid points ... 13612 +Total number of batches ... 214 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4537 + +--------------------- +SHARK GRID GENERATION +--------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit +Diffuse basis detected: some atoms will have their outermost + angular grid increased by 1. +Steep s-basis detected: some atoms will have their radial + grid points doubled. + +Total number of grid points ... 20170 +Total number of batches ... 317 +Average number of points per batch ... 63 +Average number of grid points per atom ... 6723 +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 0.3 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 11.4 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +Occupation numbers will be reassigned to an Aufbau configuration + **** ENERGY FILE WAS UPDATED (ho-h_cas_aDZ_scanSA.en.tmp) **** +Finished Guess after 0.3 sec +Maximum memory used throughout the entire GUESS-calculation: 3.6 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + ORCA-CASSCF +------------------------------------------------------------------------------- + +Setting up the integral package ... Building the CAS space ... done (35 configurations for Mult=3) +Building the CAS space ... done (45 configurations for Mult=1) + +SYSTEM-SPECIFIC SETTINGS: +Number of active electrons ... 6 +Number of active orbitals ... 5 +Total number of electrons ... 10 +Total number of orbitals ... 41 + +Determined orbital ranges: + Internal 0 - 1 ( 2 orbitals) + Active 2 - 6 ( 5 orbitals) + External 7 - 40 ( 34 orbitals) +Number of rotation parameters ... 248 + +CI-STEP: +CI strategy ... General CI +Number of multiplicity blocks ... 2 +BLOCK 0 WEIGHT= 0.5000 + Multiplicity ... 3 + #(Configurations) ... 35 + #(CSFs) ... 45 + #(Roots) ... 1 + ROOT=0 WEIGHT= 0.500000 + +BLOCK 1 WEIGHT= 0.5000 + Multiplicity ... 1 + #(Configurations) ... 45 + #(CSFs) ... 50 + #(Roots) ... 2 + ROOT=0 WEIGHT= 0.250000 + ROOT=1 WEIGHT= 0.250000 + + PrintLevel ... 1 + N(GuessMat) ... 2048 + MaxDim(CI) ... 10 + MaxIter(CI) ... 64 + Energy Tolerance CI ... 2.50e-09 + Residual Tolerance CI ... 2.50e-09 + Shift(CI) ... 1.00e-04 + +INTEGRAL-TRANSFORMATION-STEP: + Algorithm ... EXACT + +ORBITAL-IMPROVEMENT-STEP: + Algorithm ... SuperCI(PT) + Default Parametrization ... CAYLEY + Act-Act rotations ... depends on algorithm used + + Note: SuperCI(PT) will ignore FreezeIE, FreezeAct and FreezeGrad. In general Default settings are encouraged. + In conjunction with ShiftUp, ShiftDn or GradScaling the performance of SuperCI(PT) is less optimal. + + MaxRot ... 2.00e-01 + Max. no of vectors (DIIS) ... 15 + DThresh (cut-off) metric ... 1.00e-06 + Switch step at gradient ... 3.00e-02 + Switch step at iteration ... 50 + Switch step to ... SuperCI(PT) + +SCF-SETTINGS: + Incremental ... on + RIJCOSX approximation ... off + RI-JK approximation ... off + AO integral handling ... DIRECT + Integral Neglect Thresh ... 2.50e-11 + Primitive cutoff TCut ... 2.50e-12 + Energy convergence tolerance ... 2.50e-08 + Orbital gradient convergence ... 2.50e-04 + Max. number of iterations ... 75 + + +FINAL ORBITALS: + Active Orbitals ... natural + Internal Orbitals ... canonical + External Orbitals ... canonical + +------------------ +CAS-SCF ITERATIONS +------------------ + + +MACRO-ITERATION 1: + --- Inactive Energy E0 = -63.32091728 Eh +CI-ITERATION 0: + -75.902958662 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.902270913 0.000000000000 ( 0.00) + -75.896281343 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + + <<<<<<<<<<<<<<<<<>>>>>>>>>>>>>>>>> + +BLOCK 0 MULT= 3 NROOTS= 1 +ROOT 0: E= -75.9029586623 Eh + 0.98580 [ 34]: 22110 + 0.00922 [ 29]: 21120 + 0.00283 [ 22]: 20112 + +BLOCK 1 MULT= 1 NROOTS= 2 +ROOT 0: E= -75.9022709127 Eh + 0.98312 [ 43]: 22110 + 0.01190 [ 36]: 21120 + 0.00284 [ 27]: 20112 +ROOT 1: E= -75.8962813430 Eh 0.163 eV 1314.6 cm**-1 + 0.87551 [ 38]: 21210 + 0.09899 [ 44]: 22200 + 0.02293 [ 31]: 20220 + + <<<<<<<<<<<<<<<<<>>>>>>>>>>>>>>>>> + + E(CAS)= -75.901117395 Eh DE= 0.000000e+00 + --- Energy gap subspaces: Ext-Act = -1.080 Act-Int = -0.314 + N(occ)= 1.99778 1.75562 1.24994 0.98857 0.00810 + ||g|| = 2.302230e-01 Max(G)= -9.156607e-02 Rot=35,3 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.052416509 Max(X)(2,1) = 0.025959855 + --- SFit(Active Orbitals) + +MACRO-ITERATION 2: + --- Inactive Energy E0 = -63.34769702 Eh +CI-ITERATION 0: + -75.905970505 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.905269566 0.000000000000 ( 0.00) + -75.899646390 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.904214242 Eh DE= -3.096846e-03 + --- Energy gap subspaces: Ext-Act = -1.084 Act-Int = -0.283 + N(occ)= 1.99779 1.75598 1.24994 0.98824 0.00806 + ||g|| = 4.438277e-02 Max(G)= -1.891430e-02 Rot=21,3 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.055769009 Max(X)(2,1) = 0.050201198 + --- SFit(Active Orbitals) + +MACRO-ITERATION 3: + --- Inactive Energy E0 = -63.36860139 Eh +CI-ITERATION 0: + -75.906076172 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.905372834 0.000000000000 ( 0.00) + -75.900004138 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.904382329 Eh DE= -1.680873e-04 + --- Energy gap subspaces: Ext-Act = -1.085 Act-Int = -0.259 + N(occ)= 1.99776 1.75603 1.24994 0.98821 0.00806 + ||g|| = 3.308798e-02 Max(G)= -1.443754e-02 Rot=21,3 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.045705456 Max(X)(2,1) = 0.040566060 + --- SFit(Active Orbitals) + +MACRO-ITERATION 4: + --- Inactive Energy E0 = -63.47404887 Eh +CI-ITERATION 0: + -75.906237648 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.905526026 0.000000000000 ( 0.00) + -75.901373075 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.904843599 Eh DE= -4.612704e-04 + --- Energy gap subspaces: Ext-Act = -1.090 Act-Int = -0.146 + N(occ)= 1.99734 1.75645 1.24994 0.98819 0.00808 + ||g|| = 9.101226e-03 Max(G)= -3.978686e-03 Rot=3,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.021876825 Max(X)(2,1) = 0.020558806 + --- SFit(Active Orbitals) + +MACRO-ITERATION 5: + --- Inactive Energy E0 = -63.53847927 Eh +CI-ITERATION 0: + -75.906239375 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.905527214 0.000000000000 ( 0.00) + -75.901649976 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.904913985 Eh DE= -7.038573e-05 + --- Energy gap subspaces: Ext-Act = -1.092 Act-Int = -0.079 + N(occ)= 1.99688 1.75678 1.24994 0.98830 0.00810 + ||g|| = 6.854372e-03 Max(G)= 3.088382e-03 Rot=21,3 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.008885527 Max(X)(2,1) = 0.008168164 + --- SFit(Active Orbitals) + +MACRO-ITERATION 6: + --- Inactive Energy E0 = -63.56840371 Eh +CI-ITERATION 0: + -75.906240119 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.905528900 0.000000000000 ( 0.00) + -75.901687666 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.904924201 Eh DE= -1.021611e-05 + --- Energy gap subspaces: Ext-Act = -1.092 Act-Int = -0.049 + N(occ)= 1.99665 1.75692 1.24994 0.98837 0.00812 + ||g|| = 2.173056e-03 Max(G)= 7.537460e-04 Rot=21,3 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.005068529 Max(X)(2,1) = 0.003610812 + --- SFit(Active Orbitals) + +MACRO-ITERATION 7: + --- Inactive Energy E0 = -63.58496878 Eh +CI-ITERATION 0: + -75.906234859 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.905524413 0.000000000000 ( 0.00) + -75.901710166 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.904926074 Eh DE= -1.873271e-06 + --- Energy gap subspaces: Ext-Act = -1.092 Act-Int = -0.032 + N(occ)= 1.99657 1.75697 1.24994 0.98839 0.00812 + ||g|| = 1.972668e-03 Max(G)= 6.433226e-04 Rot=3,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.004872571 Max(X)(2,1) = 0.002957273 + --- SFit(Active Orbitals) + +MACRO-ITERATION 8: + --- Inactive Energy E0 = -63.57760533 Eh +CI-ITERATION 0: + -75.906236081 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.905525659 0.000000000000 ( 0.00) + -75.901702500 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.904925080 Eh DE= 9.940003e-07 + --- Energy gap subspaces: Ext-Act = -1.092 Act-Int = -0.039 + N(occ)= 1.99659 1.75695 1.24994 0.98839 0.00812 + ||g|| = 2.088520e-03 Max(G)= 8.252741e-04 Rot=6,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.004813260 Max(X)(2,1) = 0.002972218 + --- SFit(Active Orbitals) + +MACRO-ITERATION 9: + --- Inactive Energy E0 = -63.52689882 Eh +CI-ITERATION 0: + -75.906251379 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.905541199 0.000000000000 ( 0.00) + -75.901630163 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.904918530 Eh DE= 6.550321e-06 + --- Energy gap subspaces: Ext-Act = -1.089 Act-Int = -0.091 + N(occ)= 1.99674 1.75681 1.24994 0.98839 0.00812 + ||g|| = 1.597917e-03 Max(G)= 4.848513e-04 Rot=6,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.003868820 Max(X)(26,6) = -0.001629692 + --- SFit(Active Orbitals) + +MACRO-ITERATION 10: + --- Inactive Energy E0 = -63.46807783 Eh +CI-ITERATION 0: + -75.906270940 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.905561277 0.000000000000 ( 0.00) + -75.901547467 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.904912656 Eh DE= 5.874408e-06 + --- Energy gap subspaces: Ext-Act = -1.085 Act-Int = -0.153 + N(occ)= 1.99687 1.75668 1.24994 0.98839 0.00812 + ||g|| = 1.422347e-03 Max(G)= 4.943923e-04 Rot=6,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.003019037 Max(X)(24,6) = 0.001330441 + --- SFit(Active Orbitals) + +MACRO-ITERATION 11: + --- Inactive Energy E0 = -63.39387952 Eh +CI-ITERATION 0: + -75.906301775 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.905591850 0.000000000000 ( 0.00) + -75.901441959 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.904909340 Eh DE= 3.315723e-06 + --- Energy gap subspaces: Ext-Act = -1.079 Act-Int = -0.235 + N(occ)= 1.99703 1.75653 1.24994 0.98836 0.00814 + ||g|| = 1.215017e-03 Max(G)= 4.804011e-04 Rot=18,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.001443511 Max(X)(2,1) = 0.000750827 + --- SFit(Active Orbitals) + +MACRO-ITERATION 12: + --- Inactive Energy E0 = -63.36778145 Eh +CI-ITERATION 0: + -75.906311488 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.905602058 0.000000000000 ( 0.00) + -75.901410968 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.904909000 Eh DE= 3.394969e-07 + --- Energy gap subspaces: Ext-Act = -1.076 Act-Int = -0.265 + N(occ)= 1.99707 1.75648 1.24994 0.98836 0.00814 + ||g|| = 6.624197e-04 Max(G)= -2.548122e-04 Rot=6,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.000574444 Max(X)(2,1) = 0.000390408 + --- SFit(Active Orbitals) + +MACRO-ITERATION 13: + --- Inactive Energy E0 = -63.36174409 Eh +CI-ITERATION 0: + -75.906315454 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.905606193 0.000000000000 ( 0.00) + -75.901398990 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.904909023 Eh DE= -2.237924e-08 + --- Energy gap subspaces: Ext-Act = -1.075 Act-Int = -0.272 + N(occ)= 1.99707 1.75647 1.24994 0.98837 0.00815 + ||g|| = 2.853543e-04 Max(G)= 9.579336e-05 Rot=6,0 + ---- THE CAS-SCF ENERGY HAS CONVERGED ---- + --- FINALIZING ORBITALS --- + ---- DOING ONE FINAL ITERATION FOR PRINTING ---- + --- Canonicalize Internal Space + --- Canonicalize External Space + +MACRO-ITERATION 14: + --- Inactive Energy E0 = -63.36174409 Eh + --- All densities will be recomputed +CI-ITERATION 0: + -75.906315454 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.905606193 0.000000000000 ( 0.00) + -75.901398990 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.904909023 Eh DE= -4.466472e-11 + --- Energy gap subspaces: Ext-Act = -1.077 Act-Int = -0.275 + N(occ)= 1.99772 1.75634 1.24994 0.98788 0.00812 + ||g|| = 2.853544e-04 Max(G)= -9.583665e-05 Rot=6,0 +-------------- +CASSCF RESULTS +-------------- + +Final CASSCF energy : -75.904909023 Eh -2065.4776 eV + + +--------------------------------------------- +CAS-SCF STATES FOR BLOCK 0 MULT= 3 NROOTS= 1 +--------------------------------------------- + +ROOT 0: E= -75.9063154543 Eh + 0.99008 [ 34]: 22110 + 0.00491 [ 29]: 21120 + 0.00287 [ 22]: 20112 + + +--------------------------------------------- +CAS-SCF STATES FOR BLOCK 1 MULT= 1 NROOTS= 2 +--------------------------------------------- + +ROOT 0: E= -75.9056061929 Eh + 0.98807 [ 43]: 22110 + 0.00696 [ 36]: 21120 + 0.00287 [ 27]: 20112 +ROOT 1: E= -75.9013989902 Eh 0.114 eV 923.4 cm**-1 + 0.90474 [ 38]: 21210 + 0.07894 [ 44]: 22200 + 0.01366 [ 31]: 20220 + + +----------------------------- +SA-CASSCF TRANSITION ENERGIES +------------------------------ + +LOWEST ROOT (ROOT 0 ,MULT 3) = -75.906315454 Eh -2065.516 eV + +STATE ROOT MULT DE/a.u. DE/eV DE/cm**-1 + 1: 0 1 0.000709 0.019 155.7 + 2: 1 1 0.004916 0.134 1079.0 + + +-------------- +DENSITY MATRIX +-------------- + + 0 1 2 3 4 + 0 1.997721 0.000000 -0.000000 0.000000 -0.000000 + 1 0.000000 1.756340 0.000000 -0.000000 -0.000000 + 2 -0.000000 0.000000 1.249938 0.000000 0.000000 + 3 0.000000 -0.000000 0.000000 0.987879 -0.000000 + 4 -0.000000 -0.000000 0.000000 -0.000000 0.008121 +Trace of the electron density: 6.000000 +Extracting Spin-Density from 2-RDM (MULT=3) ... done +Extracting Spin-Density from 2-RDM (MULT=1) ... done + +------------------- +SPIN-DENSITY MATRIX +------------------- + + 0 1 2 3 4 + 0 0.000042 -0.000066 -0.000000 -0.000247 -0.002746 + 1 -0.000066 0.002571 0.000000 0.035163 0.006490 + 2 -0.000000 0.000000 0.499859 -0.000000 0.000000 + 3 -0.000247 0.035163 -0.000000 0.497449 0.000855 + 4 -0.002746 0.006490 0.000000 0.000855 0.000080 +Trace of the spin density: 1.000000 + +----------------- +ENERGY COMPONENTS +----------------- + +One electron energy : -117.236414180 Eh -3190.1650 eV +Two electron energy : 34.828642402 Eh 947.7355 eV +Nuclear repulsion energy : 6.502862756 Eh 176.9519 eV + ---------------- + -75.904909023 + +Kinetic energy : 75.957144088 Eh 2066.8990 eV +Potential energy : -151.862053111 Eh -4132.3766 eV +Virial ratio : -1.999312309 + ---------------- + -75.904909023 + +Core energy : -63.361744090 Eh -1724.1607 eV + + +---------------------------- +LOEWDIN REDUCED ACTIVE MOs +---------------------------- + + 0 1 2 3 4 5 + -20.61855 -0.88081 -1.15532 -0.47444 -0.32922 -0.18252 + 2.00000 2.00000 1.99772 1.75634 1.24994 0.98788 + -------- -------- -------- -------- -------- -------- + 0 O s 99.3 3.8 72.0 0.0 0.0 0.4 + 0 O pz 0.0 0.0 0.0 0.0 92.4 0.0 + 0 O px 0.0 18.0 3.3 63.9 0.0 3.5 + 0 O py 0.0 44.1 8.9 25.8 0.0 0.6 + 1 H s 0.0 0.0 0.1 1.4 0.0 93.3 + 2 H s 0.1 29.8 5.2 0.0 0.0 1.1 + 2 H pz 0.0 0.0 0.0 0.0 7.6 0.0 + 2 H px 0.2 0.8 2.9 6.0 0.0 0.4 + 2 H py 0.4 2.0 7.3 2.3 0.0 0.2 + + 6 7 8 9 10 11 + 1.13478 0.05822 0.08456 0.17874 0.19098 0.23281 + 0.00812 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 O s 19.6 0.3 0.7 4.2 0.0 33.3 + 0 O pz 0.0 0.0 0.0 0.0 89.3 0.0 + 0 O px 52.1 0.8 0.1 21.3 0.0 10.2 + 0 O py 8.6 1.4 1.7 58.3 0.0 22.9 + 1 H s 0.3 5.7 90.5 1.2 0.0 1.1 + 1 H pz 0.0 0.0 0.0 0.0 7.3 0.0 + 1 H px 0.6 0.5 2.9 0.4 0.0 11.5 + 2 H s 3.6 86.1 3.2 5.9 0.0 9.6 + 2 H px 9.5 1.4 0.1 0.7 0.0 2.9 + 2 H py 1.4 2.9 0.1 4.3 0.0 6.9 + + +------------------------------------------------------------- + Forming the transition density ... done in 0.0 sec +------------------------------------------------------------- +Memory for address arrays ... done +Make address arrays ... done +Memory for buffers ... done +Setting up spin-function prototypes ... (MAXOPEN=4) 2 4 6 done +Trivial cases - DOMO's ... done ( 0.0 MB) +Number of open shells ... 2 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Number of open shells ... 4 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Coupling container construction done +Memory for address arrays ... done +Make address arrays ... done +Memory for buffers ... done +Setting up spin-function prototypes ... (MAXOPEN=4) 0 2 4 6 done +Trivial cases - DOMO's ... done ( 0.0 MB) +Number of open shells ... 0 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Number of open shells ... 2 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Number of open shells ... 4 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Coupling container construction done + +-------------- +CASSCF TIMINGS +-------------- + +Total time ... 8.0 sec +Sum of individual times ... 7.4 sec ( 92.1%) + +Calculation of AO operators + F(Core) operator ... 0.1 sec ( 0.9%) + G(Act) operator ... 0.2 sec ( 2.1%) +Calculation of MO transformed quantities + J(MO) operators ... 3.4 sec ( 42.9%) + AO->MO one electron integrals ... 0.0 sec ( 0.0%) +Configuration interaction steps + CI-setup phase ... 0.2 sec ( 2.3%) + CI-solution phase ... 3.3 sec ( 41.6%) + Generation of densities ... 0.0 sec ( 0.3%) +Orbital improvement steps + Orbital gradient ... 0.0 sec ( 0.1%) + O(1) converger ... 0.1 sec ( 1.7%) +CPCM steps + Total CPCM time ... 0.0 sec ( 0.3%) +Properties ... 0.0 sec ( 0.1%) + SOC integral calculation ... 0.0 sec ( 0.0%) + SSC RMEs (incl. integrals) ... 0.0 sec ( 0.0%) + SOC RMEs ... 0.0 sec ( 0.0%) + +Maximum memory used throughout the entire CASSCF-calculation: 41.2 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +------------------------------------------------------------------------------ + ORCA PROPERTY INTEGRAL CALCULATIONS +------------------------------------------------------------------------------ + +GBWName ... ho-h_cas_aDZ_scanSA.gbw +Number of atoms ... 3 +Number of basis functions ... 47 +Max core memory ... 2000 MB + +Dipole integrals ... YES +Quadrupole integrals ... NO +Linear momentum integrals ... NO +Angular momentum integrals ... YES +Higher moments length integrals ... NO +Higher moments velocity integrals ... NO +Kinetic energy integrals ... NO +GIAO right hand sides ... NO +GIAO dipole derivative integrals ... NO +SOC integrals ... NO +EPR diamagnetic integrals (GIAO) ... NO +EPR gauge integrals ... NO +Field gradient integrals ... NO ( 0 nuclei) +Spin-dipole/Fermi contact integrals ... NO ( 0 nuclei) +Contact density integrals ... NO ( 0 nuclei) +Nucleus-orbit integrals ... NO ( 0 nuclei) +Geometric perturbations ... NO ( 3 nuclei) + +Choice of electric origin ... Center of mass +Position of electric origin ... ( -1.4632, -0.9689, -0.0080) +Choice of magnetic origin ... GIAO +Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) + +Calculating integrals ... Electric Dipole (Length) done ( 0.0 sec) +Calculating integrals ... Angular Momentum (ElOri) done ( 0.0 sec) + +Property integrals calculated in 0.0 sec + +Maximum memory used throughout the entire PROPINT-calculation: 3.7 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + ORCA-CASSCF +------------------------------------------------------------------------------- + +Setting up the integral package ... done + + +========================================== +CASSCF UV, CD spectra and dipole moments +========================================== +Calculating Transition_Moments ... + +-------------- +CASSCF TIMINGS +-------------- + +Total time ... 0.2 sec +Sum of individual times ... 0.2 sec ( 97.7%) + +Calculation of AO operators +Calculation of MO transformed quantities +Configuration interaction steps + CI-setup phase ... 0.2 sec ( 97.7%) +Orbital improvement steps + +Maximum memory used throughout the entire CASSCF-calculation: 39.5 MB + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -75.904909022901 +------------------------- -------------------- + + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) +Two-electron gradient (SHARK) ... done ( 0.0 sec) + +WARNING: THERE ARE 3 CONSTRAINED CARTESIAN COORDINATES + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 O : 0.039487684 0.061460436 0.000000000 + 2 H : -0.000927335 0.000474252 -0.000000000 + 3 H : -0.038560349 -0.061934689 -0.000000000 + +Difference to translation invariance: + : 0.0000000000 0.0000000000 0.0000000000 + +Difference to rotation invariance: + : -0.0000000000 0.0000000000 0.0000299159 + +Norm of the Cartesian gradient ... 0.1032499563 +RMS gradient ... 0.0344166521 +MAX gradient ... 0.0619346888 + +------- +TIMINGS +------- + +Total SCF gradient time .... 0.039 sec + +Densities .... 0.002 sec ( 4.1%) +One electron gradient .... 0.004 sec ( 11.1%) +Two electron gradient .... 0.020 sec ( 50.9%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 17.8 MB +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (2022 redundants) done +Validating the new internal coordinates .... (2022 redundants) done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 3 +Number of internal coordinates .... 3 +Current Energy .... -75.904909023 Eh +Current gradient norm .... 0.103249956 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.467 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.910785533 +Lowest eigenvalues of augmented Hessian: + -0.000248064 0.001110152 0.107970888 +Length of the computed step .... 0.453322725 +The final length of the internal step .... 0.348192070 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.2010287851 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0833982640 RMS(Int)= 0.2010431981 + Iter 5: RMS(Cart)= 0.0000066443 RMS(Int)= 0.0000099361 +Imposing constraints: + Iter 0: RMS(Cart)= 0.0000000004 RMS(Int)= 0.0000000001 +CONVERGED +done +Storing new coordinates .... done +The predicted energy change is .... -0.000004139 +Previously predicted energy change .... -0.000103285 +Actually observed energy change .... -0.000206426 +Ratio of predicted to observed change .... 1.998602411 +New trust radius .... 0.311111111 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0002064263 0.0000050000 NO + RMS gradient 0.0008294939 0.0001000000 NO + MAX gradient 0.0010218410 0.0003000000 NO + RMS step 0.2010287851 0.0020000000 NO + MAX step 0.3000000000 0.0040000000 NO + ........................................................ + Max(Bonds) 0.1588 Max(Angles) 10.13 + Max(Dihed) 0.00 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(H 1,O 0) 2.6598 -0.001022 0.1588 2.8186 + 2. B(H 2,O 0) 0.9000 -0.072952 -0.0000 0.9000 C + 3. A(H 1,O 0,H 2) 73.28 -0.001010 -10.13 63.15 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 8.917 %) +Internal coordinates : 0.000 s ( 0.404 %) +B/P matrices and projection : 0.000 s ( 2.995 %) +Hessian update/contruction : 0.001 s (46.837 %) +Making the step : 0.000 s ( 1.110 %) +Converting the step to Cartesian: 0.000 s ( 1.009 %) +Storing new data : 0.000 s (16.285 %) +Checking convergence : 0.000 s ( 0.236 %) +Final printing : 0.001 s (22.106 %) +Total time : 0.003 s + +Time for energy+gradient : 16.857 s +Time for complete geometry iter : 18.176 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 16 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + O -1.037531 -0.468004 -0.004254 + H 1.676086 -1.229993 -0.004254 + H -0.429124 0.195201 -0.004254 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 O 8.0000 0 15.999 -1.960649 -0.884399 -0.008039 + 1 H 1.0000 0 1.008 3.167344 -2.324349 -0.008039 + 2 H 1.0000 0 1.008 -0.810926 0.368876 -0.008039 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + H 1 0 0 2.818571384499 0.00000000 0.00000000 + H 1 2 0 0.899999999679 63.15236266 0.00000000 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + H 1 0 0 5.326328005611 0.00000000 0.00000000 + H 1 2 0 1.700753519922 63.15236266 0.00000000 + + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021, v3 2022-2024 +------------------------------------------------------------------------------ + + +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 3 +Number of basis functions ... 47 +Number of shells ... 25 +Maximum angular momentum ... 2 +Integral batch strategy ... SHARK/LIBINT Hybrid +RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) +Printlevel ... 1 +Contraction scheme used ... PARTIAL GENERAL contraction +Prescreening option ... SCHWARTZ + Thresh ... 2.500e-11 + Tcut ... 2.500e-12 + Tpresel ... 2.500e-12 +Coulomb Range Separation ... NOT USED +Exchange Range Separation ... NOT USED +Multipole approximations ... NOT USED +Finite Nucleus Model ... NOT USED +CABS basis ... NOT available +Auxiliary Coulomb fitting basis ... NOT available +Auxiliary J/K fitting basis ... NOT available +Auxiliary Correlation fitting basis ... NOT available +Auxiliary 'external' fitting basis ... NOT available + +Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 25 +Save PGC pre-screening integrals ... done ( 0.0 sec) Dimension = 25 +Calculate PGC overlap integrals ... done ( 0.0 sec) Dimension = 19 +Calculating pre-screening integrals (ORCA) ... done ( 0.1 sec) Dimension = 19 +Check shell pair data ... done ( 0.0 sec) +Shell pair information +Shell pair cut-off parameter TPreSel ... 2.5e-12 +Total number of shell pairs ... 325 +Shell pairs after pre-screening ... 325 +Total number of primitive shell pairs ... 505 +Primitive shell pairs kept ... 479 + la=0 lb=0: 136 shell pairs + la=1 lb=0: 112 shell pairs + la=1 lb=1: 28 shell pairs + la=2 lb=0: 32 shell pairs + la=2 lb=1: 14 shell pairs + la=2 lb=2: 3 shell pairs + +Calculating one electron integrals ... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 6.413922534248 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 2.875e-03 +Time for diagonalization ... 0.001 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.001 sec +Total time needed ... 0.005 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit +Diffuse basis detected: some atoms will have their outermost + angular grid increased by 1. + +Total number of grid points ... 13615 +Total number of batches ... 215 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4538 + +--------------------- +SHARK GRID GENERATION +--------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit +Diffuse basis detected: some atoms will have their outermost + angular grid increased by 1. +Steep s-basis detected: some atoms will have their radial + grid points doubled. + +Total number of grid points ... 20182 +Total number of batches ... 316 +Average number of points per batch ... 63 +Average number of grid points per atom ... 6727 +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 0.3 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 11.4 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +Occupation numbers will be reassigned to an Aufbau configuration + **** ENERGY FILE WAS UPDATED (ho-h_cas_aDZ_scanSA.en.tmp) **** +Finished Guess after 0.3 sec +Maximum memory used throughout the entire GUESS-calculation: 3.6 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + ORCA-CASSCF +------------------------------------------------------------------------------- + +Setting up the integral package ... Building the CAS space ... done (35 configurations for Mult=3) +Building the CAS space ... done (45 configurations for Mult=1) + +SYSTEM-SPECIFIC SETTINGS: +Number of active electrons ... 6 +Number of active orbitals ... 5 +Total number of electrons ... 10 +Total number of orbitals ... 41 + +Determined orbital ranges: + Internal 0 - 1 ( 2 orbitals) + Active 2 - 6 ( 5 orbitals) + External 7 - 40 ( 34 orbitals) +Number of rotation parameters ... 248 + +CI-STEP: +CI strategy ... General CI +Number of multiplicity blocks ... 2 +BLOCK 0 WEIGHT= 0.5000 + Multiplicity ... 3 + #(Configurations) ... 35 + #(CSFs) ... 45 + #(Roots) ... 1 + ROOT=0 WEIGHT= 0.500000 + +BLOCK 1 WEIGHT= 0.5000 + Multiplicity ... 1 + #(Configurations) ... 45 + #(CSFs) ... 50 + #(Roots) ... 2 + ROOT=0 WEIGHT= 0.250000 + ROOT=1 WEIGHT= 0.250000 + + PrintLevel ... 1 + N(GuessMat) ... 2048 + MaxDim(CI) ... 10 + MaxIter(CI) ... 64 + Energy Tolerance CI ... 2.50e-09 + Residual Tolerance CI ... 2.50e-09 + Shift(CI) ... 1.00e-04 + +INTEGRAL-TRANSFORMATION-STEP: + Algorithm ... EXACT + +ORBITAL-IMPROVEMENT-STEP: + Algorithm ... SuperCI(PT) + Default Parametrization ... CAYLEY + Act-Act rotations ... depends on algorithm used + + Note: SuperCI(PT) will ignore FreezeIE, FreezeAct and FreezeGrad. In general Default settings are encouraged. + In conjunction with ShiftUp, ShiftDn or GradScaling the performance of SuperCI(PT) is less optimal. + + MaxRot ... 2.00e-01 + Max. no of vectors (DIIS) ... 15 + DThresh (cut-off) metric ... 1.00e-06 + Switch step at gradient ... 3.00e-02 + Switch step at iteration ... 50 + Switch step to ... SuperCI(PT) + +SCF-SETTINGS: + Incremental ... on + RIJCOSX approximation ... off + RI-JK approximation ... off + AO integral handling ... DIRECT + Integral Neglect Thresh ... 2.50e-11 + Primitive cutoff TCut ... 2.50e-12 + Energy convergence tolerance ... 2.50e-08 + Orbital gradient convergence ... 2.50e-04 + Max. number of iterations ... 75 + + +FINAL ORBITALS: + Active Orbitals ... natural + Internal Orbitals ... canonical + External Orbitals ... canonical + +------------------ +CAS-SCF ITERATIONS +------------------ + + +MACRO-ITERATION 1: + --- Inactive Energy E0 = -63.40054204 Eh +CI-ITERATION 0: + -75.901063481 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.900605476 0.000000000000 ( 0.00) + -75.891150844 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + + <<<<<<<<<<<<<<<<<>>>>>>>>>>>>>>>>> + +BLOCK 0 MULT= 3 NROOTS= 1 +ROOT 0: E= -75.9010634808 Eh + 0.98910 [ 34]: 22110 + 0.00598 [ 29]: 21120 + 0.00283 [ 22]: 20112 + +BLOCK 1 MULT= 1 NROOTS= 2 +ROOT 0: E= -75.9006054761 Eh + 0.98737 [ 43]: 22110 + 0.00772 [ 36]: 21120 + 0.00283 [ 27]: 20112 +ROOT 1: E= -75.8911508443 Eh 0.257 eV 2075.1 cm**-1 + 0.91985 [ 38]: 21210 + 0.06230 [ 44]: 22200 + 0.01529 [ 31]: 20220 + + <<<<<<<<<<<<<<<<<>>>>>>>>>>>>>>>>> + + E(CAS)= -75.898470820 Eh DE= 0.000000e+00 + --- Energy gap subspaces: Ext-Act = -1.086 Act-Int = -0.281 + N(occ)= 1.99775 1.75109 1.24994 0.99317 0.00804 + ||g|| = 3.003203e-01 Max(G)= -1.199111e-01 Rot=35,3 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.068591174 Max(X)(3,1) = -0.034806052 + --- SFit(Active Orbitals) + +MACRO-ITERATION 2: + --- Inactive Energy E0 = -63.43897265 Eh +CI-ITERATION 0: + -75.906228809 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.905768764 0.000000000000 ( 0.00) + -75.896961608 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.903796998 Eh DE= -5.326177e-03 + --- Energy gap subspaces: Ext-Act = -1.089 Act-Int = -0.238 + N(occ)= 1.99777 1.75129 1.24994 0.99300 0.00799 + ||g|| = 5.901607e-02 Max(G)= -2.694565e-02 Rot=21,3 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.072347102 Max(X)(2,1) = -0.065020399 + --- SFit(Active Orbitals) + +MACRO-ITERATION 3: + --- Inactive Energy E0 = -63.46920385 Eh +CI-ITERATION 0: + -75.906419334 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.905958029 0.000000000000 ( 0.00) + -75.897615123 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.904102955 Eh DE= -3.059574e-04 + --- Energy gap subspaces: Ext-Act = -1.090 Act-Int = -0.206 + N(occ)= 1.99772 1.75133 1.24994 0.99301 0.00800 + ||g|| = 4.346122e-02 Max(G)= -2.022483e-02 Rot=21,3 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.058721061 Max(X)(2,1) = -0.052021381 + --- SFit(Active Orbitals) + +MACRO-ITERATION 4: + --- Inactive Energy E0 = -63.61537887 Eh +CI-ITERATION 0: + -75.906691613 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.906226341 0.000000000000 ( 0.00) + -75.900017612 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.904906795 Eh DE= -8.038396e-04 + --- Energy gap subspaces: Ext-Act = -1.096 Act-Int = -0.056 + N(occ)= 1.99687 1.75198 1.24995 0.99318 0.00803 + ||g|| = 1.229132e-02 Max(G)= -5.320420e-03 Rot=3,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.027277997 Max(X)(2,1) = -0.025733219 + --- SFit(Active Orbitals) + +MACRO-ITERATION 5: + --- Inactive Energy E0 = -63.69800201 Eh +CI-ITERATION 0: + -75.906694261 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.906228322 0.000000000000 ( 0.00) + -75.900475423 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.905023067 Eh DE= -1.162720e-04 + --- Energy gap subspaces: Ext-Act = -1.097 Act-Int = 0.025 + N(occ)= 1.99600 1.75262 1.24995 0.99337 0.00806 + ||g|| = 8.992865e-03 Max(G)= 4.117779e-03 Rot=21,3 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.011616960 Max(X)(2,1) = -0.010512300 + --- SFit(Active Orbitals) + +MACRO-ITERATION 6: + --- Inactive Energy E0 = -63.73692464 Eh +CI-ITERATION 0: + -75.906696705 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.906231333 0.000000000000 ( 0.00) + -75.900538104 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.905040712 Eh DE= -1.764492e-05 + --- Energy gap subspaces: Ext-Act = -1.096 Act-Int = 0.062 + N(occ)= 1.99558 1.75291 1.24995 0.99347 0.00809 + ||g|| = 2.898159e-03 Max(G)= 1.082509e-03 Rot=21,3 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.007191530 Max(X)(2,1) = -0.004799701 + --- SFit(Active Orbitals) + +MACRO-ITERATION 7: + --- Inactive Energy E0 = -63.76082680 Eh +CI-ITERATION 0: + -75.906689031 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.906224437 0.000000000000 ( 0.00) + -75.900577503 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.905045001 Eh DE= -4.288997e-06 + --- Energy gap subspaces: Ext-Act = -1.096 Act-Int = 0.084 + N(occ)= 1.99542 1.75302 1.24995 0.99351 0.00810 + ||g|| = 2.992132e-03 Max(G)= 1.009294e-03 Rot=21,3 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.007075622 Max(X)(2,1) = -0.003950236 + --- SFit(Active Orbitals) + +MACRO-ITERATION 8: + --- Inactive Energy E0 = -63.74203701 Eh +CI-ITERATION 0: + -75.906693117 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.906228602 0.000000000000 ( 0.00) + -75.900548916 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.905040938 Eh DE= 4.062577e-06 + --- Energy gap subspaces: Ext-Act = -1.096 Act-Int = 0.067 + N(occ)= 1.99550 1.75295 1.24995 0.99350 0.00810 + ||g|| = 3.233128e-03 Max(G)= -1.393040e-03 Rot=6,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.006797974 Max(X)(2,1) = -0.003834239 + --- SFit(Active Orbitals) + +MACRO-ITERATION 9: + --- Inactive Energy E0 = -63.65675662 Eh +CI-ITERATION 0: + -75.906723393 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.906259677 0.000000000000 ( 0.00) + -75.900392606 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.905024768 Eh DE= 1.617047e-05 + --- Energy gap subspaces: Ext-Act = -1.093 Act-Int = -0.015 + N(occ)= 1.99582 1.75266 1.24995 0.99349 0.00808 + ||g|| = 2.429716e-03 Max(G)= 7.379896e-04 Rot=25,0 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.005515424 Max(X)(26,6) = 0.002579746 + --- SFit(Active Orbitals) + +MACRO-ITERATION 10: + --- Inactive Energy E0 = -63.60770458 Eh +CI-ITERATION 0: + -75.906741976 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.906278671 0.000000000000 ( 0.00) + -75.900309687 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.905018077 Eh DE= 6.690158e-06 + --- Energy gap subspaces: Ext-Act = -1.090 Act-Int = -0.063 + N(occ)= 1.99592 1.75256 1.24995 0.99348 0.00809 + ||g|| = 2.037752e-03 Max(G)= -6.631212e-04 Rot=6,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.004412599 Max(X)(23,6) = 0.001937584 + --- SFit(Active Orbitals) + +MACRO-ITERATION 11: + --- Inactive Energy E0 = -63.48468280 Eh +CI-ITERATION 0: + -75.906792273 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.906329484 0.000000000000 ( 0.00) + -75.900124617 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.905009662 Eh DE= 8.415809e-06 + --- Energy gap subspaces: Ext-Act = -1.081 Act-Int = -0.193 + N(occ)= 1.99628 1.75223 1.24994 0.99344 0.00810 + ||g|| = 1.556958e-03 Max(G)= 6.022905e-04 Rot=18,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.004086330 Max(X)(2,1) = 0.002728610 + --- SFit(Active Orbitals) + +MACRO-ITERATION 12: + --- Inactive Energy E0 = -63.45642151 Eh +CI-ITERATION 0: + -75.906802053 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.906339571 0.000000000000 ( 0.00) + -75.900095004 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.905009670 Eh DE= -8.792085e-09 + --- Energy gap subspaces: Ext-Act = -1.077 Act-Int = -0.225 + N(occ)= 1.99629 1.75221 1.24994 0.99344 0.00811 + ||g|| = 9.394123e-04 Max(G)= 3.147447e-04 Rot=6,1 + ---- THE CAS-SCF ENERGY HAS CONVERGED ---- + --- FINALIZING ORBITALS --- + ---- DOING ONE FINAL ITERATION FOR PRINTING ---- + --- Canonicalize Internal Space + --- Canonicalize External Space + +MACRO-ITERATION 13: + --- Inactive Energy E0 = -63.45642151 Eh + --- All densities will be recomputed +CI-ITERATION 0: + -75.906802053 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.906339571 0.000000000000 ( 0.00) + -75.900095004 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.905009670 Eh DE= -1.890044e-11 + --- Energy gap subspaces: Ext-Act = -1.080 Act-Int = -0.229 + N(occ)= 1.99769 1.75125 1.24994 0.99303 0.00809 + ||g|| = 9.394123e-04 Max(G)= -3.148155e-04 Rot=6,1 +-------------- +CASSCF RESULTS +-------------- + +Final CASSCF energy : -75.905009670 Eh -2065.4803 eV + + +--------------------------------------------- +CAS-SCF STATES FOR BLOCK 0 MULT= 3 NROOTS= 1 +--------------------------------------------- + +ROOT 0: E= -75.9068020533 Eh + 0.99217 [ 34]: 22110 + 0.00288 [ 29]: 21120 + 0.00286 [ 22]: 20112 + + +--------------------------------------------- +CAS-SCF STATES FOR BLOCK 1 MULT= 1 NROOTS= 2 +--------------------------------------------- + +ROOT 0: E= -75.9063395706 Eh + 0.99095 [ 43]: 22110 + 0.00412 [ 36]: 21120 + 0.00286 [ 27]: 20112 +ROOT 1: E= -75.9000950043 Eh 0.170 eV 1370.5 cm**-1 + 0.94291 [ 38]: 21210 + 0.04612 [ 44]: 22200 + 0.00833 [ 31]: 20220 + + +----------------------------- +SA-CASSCF TRANSITION ENERGIES +------------------------------ + +LOWEST ROOT (ROOT 0 ,MULT 3) = -75.906802053 Eh -2065.529 eV + +STATE ROOT MULT DE/a.u. DE/eV DE/cm**-1 + 1: 0 1 0.000462 0.013 101.5 + 2: 1 1 0.006707 0.183 1472.0 + + +-------------- +DENSITY MATRIX +-------------- + + 0 1 2 3 4 + 0 1.997690 0.000000 0.000000 -0.000000 -0.000000 + 1 0.000000 1.751251 -0.000000 -0.000000 -0.000000 + 2 0.000000 -0.000000 1.249944 -0.000000 0.000000 + 3 -0.000000 -0.000000 -0.000000 0.993029 0.000000 + 4 -0.000000 -0.000000 0.000000 0.000000 0.008086 +Trace of the electron density: 6.000000 +Extracting Spin-Density from 2-RDM (MULT=3) ... done +Extracting Spin-Density from 2-RDM (MULT=1) ... done + +------------------- +SPIN-DENSITY MATRIX +------------------- + + 0 1 2 3 4 + 0 0.000038 0.000054 0.000000 0.000098 0.002526 + 1 0.000054 0.001535 0.000000 0.026980 0.006134 + 2 0.000000 0.000000 0.499866 -0.000000 -0.000000 + 3 0.000098 0.026980 -0.000000 0.498499 0.000624 + 4 0.002526 0.006134 -0.000000 0.000624 0.000062 +Trace of the spin density: 1.000000 + +----------------- +ENERGY COMPONENTS +----------------- + +One electron energy : -117.058225184 Eh -3185.3162 eV +Two electron energy : 34.739292979 Eh 945.3042 eV +Nuclear repulsion energy : 6.413922534 Eh 174.5317 eV + ---------------- + -75.905009670 + +Kinetic energy : 75.956739130 Eh 2066.8880 eV +Potential energy : -151.861748800 Eh -4132.3683 eV +Virial ratio : -1.999318962 + ---------------- + -75.905009670 + +Core energy : -63.456421512 Eh -1726.7370 eV + + +---------------------------- +LOEWDIN REDUCED ACTIVE MOs +---------------------------- + + 0 1 2 3 4 5 + -20.61790 -0.90291 -1.13224 -0.47230 -0.32869 -0.18994 + 2.00000 2.00000 1.99769 1.75125 1.24994 0.99303 + -------- -------- -------- -------- -------- -------- + 0 O s 99.3 5.1 70.8 0.0 0.0 0.3 + 0 O pz 0.0 0.0 0.0 0.0 92.4 0.0 + 0 O px 0.0 27.6 6.3 49.1 0.0 2.5 + 0 O py 0.0 32.4 8.0 41.4 0.0 0.5 + 1 H s 0.0 0.1 0.1 0.7 0.0 94.5 + 2 H s 0.1 30.4 4.5 0.0 0.0 1.2 + 2 H pz 0.0 0.0 0.0 0.0 7.6 0.0 + 2 H py 0.3 1.6 5.6 3.8 0.0 0.2 + + 6 7 8 9 10 11 + 1.14017 0.05985 0.08403 0.17879 0.19078 0.22650 + 0.00809 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 O s 19.2 0.3 0.7 2.6 0.0 36.9 + 0 O pz 0.0 0.0 0.0 0.0 89.1 0.0 + 0 O px 45.7 0.8 0.1 28.9 0.0 8.7 + 0 O py 15.9 0.6 1.4 54.0 0.0 22.3 + 1 H s 0.3 8.5 88.0 1.1 0.0 1.2 + 1 H pz 0.0 0.0 0.0 0.0 7.3 0.0 + 1 H px 0.5 0.5 3.3 0.2 0.0 12.5 + 2 H s 3.2 84.8 5.3 4.5 0.0 9.5 + 2 H px 8.9 1.6 0.2 1.2 0.0 3.0 + + +------------------------------------------------------------- + Forming the transition density ... done in 0.0 sec +------------------------------------------------------------- +Memory for address arrays ... done +Make address arrays ... done +Memory for buffers ... done +Setting up spin-function prototypes ... (MAXOPEN=4) 2 4 6 done +Trivial cases - DOMO's ... done ( 0.0 MB) +Number of open shells ... 2 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Number of open shells ... 4 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Coupling container construction done +Memory for address arrays ... done +Make address arrays ... done +Memory for buffers ... done +Setting up spin-function prototypes ... (MAXOPEN=4) 0 2 4 6 done +Trivial cases - DOMO's ... done ( 0.0 MB) +Number of open shells ... 0 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Number of open shells ... 2 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Number of open shells ... 4 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Coupling container construction done + +-------------- +CASSCF TIMINGS +-------------- + +Total time ... 12.9 sec +Sum of individual times ... 12.3 sec ( 95.5%) + +Calculation of AO operators + F(Core) operator ... 0.1 sec ( 0.5%) + G(Act) operator ... 0.2 sec ( 1.2%) +Calculation of MO transformed quantities + J(MO) operators ... 3.0 sec ( 23.6%) + AO->MO one electron integrals ... 0.0 sec ( 0.0%) +Configuration interaction steps + CI-setup phase ... 0.2 sec ( 1.5%) + CI-solution phase ... 8.7 sec ( 67.7%) + Generation of densities ... 0.0 sec ( 0.2%) +Orbital improvement steps + Orbital gradient ... 0.0 sec ( 0.1%) + O(1) converger ... 0.1 sec ( 0.7%) +CPCM steps + Total CPCM time ... 0.0 sec ( 0.1%) +Properties ... 0.0 sec ( 0.0%) + SOC integral calculation ... 0.0 sec ( 0.0%) + SSC RMEs (incl. integrals) ... 0.0 sec ( 0.0%) + SOC RMEs ... 0.0 sec ( 0.0%) + +Maximum memory used throughout the entire CASSCF-calculation: 41.3 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +------------------------------------------------------------------------------ + ORCA PROPERTY INTEGRAL CALCULATIONS +------------------------------------------------------------------------------ + +GBWName ... ho-h_cas_aDZ_scanSA.gbw +Number of atoms ... 3 +Number of basis functions ... 47 +Max core memory ... 2000 MB + +Dipole integrals ... YES +Quadrupole integrals ... NO +Linear momentum integrals ... NO +Angular momentum integrals ... YES +Higher moments length integrals ... NO +Higher moments velocity integrals ... NO +Kinetic energy integrals ... NO +GIAO right hand sides ... NO +GIAO dipole derivative integrals ... NO +SOC integrals ... NO +EPR diamagnetic integrals (GIAO) ... NO +EPR gauge integrals ... NO +Field gradient integrals ... NO ( 0 nuclei) +Spin-dipole/Fermi contact integrals ... NO ( 0 nuclei) +Contact density integrals ... NO ( 0 nuclei) +Nucleus-orbit integrals ... NO ( 0 nuclei) +Geometric perturbations ... NO ( 3 nuclei) + +Choice of electric origin ... Center of mass +Position of electric origin ... ( -1.6094, -0.8948, -0.0080) +Choice of magnetic origin ... GIAO +Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) + +Calculating integrals ... Electric Dipole (Length) done ( 0.0 sec) +Calculating integrals ... Angular Momentum (ElOri) done ( 0.0 sec) + +Property integrals calculated in 0.0 sec + +Maximum memory used throughout the entire PROPINT-calculation: 3.7 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + ORCA-CASSCF +------------------------------------------------------------------------------- + +Setting up the integral package ... done + + +========================================== +CASSCF UV, CD spectra and dipole moments +========================================== +Calculating Transition_Moments ... + +-------------- +CASSCF TIMINGS +-------------- + +Total time ... 0.2 sec +Sum of individual times ... 0.2 sec ( 97.7%) + +Calculation of AO operators +Calculation of MO transformed quantities +Configuration interaction steps + CI-setup phase ... 0.2 sec ( 97.7%) +Orbital improvement steps + +Maximum memory used throughout the entire CASSCF-calculation: 39.6 MB + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -75.905009670379 +------------------------- -------------------- + + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) +Two-electron gradient (SHARK) ... done ( 0.0 sec) + +WARNING: THERE ARE 3 CONSTRAINED CARTESIAN COORDINATES + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 O : 0.049571514 0.053550178 0.000000000 + 2 H : -0.000822474 0.000436335 -0.000000000 + 3 H : -0.048749040 -0.053986513 0.000000000 + +Difference to translation invariance: + : 0.0000000000 0.0000000000 0.0000000000 + +Difference to rotation invariance: + : -0.0000000000 0.0000000000 0.0000796529 + +Norm of the Cartesian gradient ... 0.1030380312 +RMS gradient ... 0.0343460104 +MAX gradient ... 0.0539865129 + +------- +TIMINGS +------- + +Total SCF gradient time .... 0.036 sec + +Densities .... 0.002 sec ( 5.2%) +One electron gradient .... 0.004 sec ( 11.3%) +Two electron gradient .... 0.018 sec ( 51.2%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 17.9 MB +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (2022 redundants) done +Validating the new internal coordinates .... (2022 redundants) done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 3 +Number of internal coordinates .... 3 +Current Energy .... -75.905009670 Eh +Current gradient norm .... 0.103038031 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.311 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.840371284 +Lowest eigenvalues of augmented Hessian: + -0.000219022 0.000403516 0.046717180 +Length of the computed step .... 0.644966312 +Warning: the length of the step is outside the trust region - taking restricted step instead +The input lambda is .... -0.000779 + iter: 5 x= -0.000694 g= 209.959254 f(x)= 0.000000 +The output lambda is .... -0.000694 (5 iterations) +The final length of the internal step .... 0.311111111 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.1796200837 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0737931484 RMS(Int)= 0.1797085519 + Iter 5: RMS(Cart)= 0.0000016603 RMS(Int)= 0.0000028906 +Imposing constraints: + Iter 0: RMS(Cart)= 0.0000000041 RMS(Int)= 0.0000000005 +CONVERGED +done +Storing new coordinates .... done +The predicted energy change is .... -0.000095497 +Previously predicted energy change .... -0.000004139 +Actually observed energy change .... -0.000100647 +Ratio of predicted to observed change .... 24.314802540 +New trust radius .... 0.207407407 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0001006475 0.0000050000 NO + RMS gradient 0.0007712417 0.0001000000 NO + MAX gradient 0.0009760310 0.0003000000 NO + RMS step 0.1796200837 0.0020000000 NO + MAX step 0.2802792117 0.0040000000 NO + ........................................................ + Max(Bonds) 0.1483 Max(Angles) 7.74 + Max(Dihed) 0.00 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(H 1,O 0) 2.8186 -0.000912 0.1483 2.9669 + 2. B(H 2,O 0) 0.9000 -0.072730 0.0000 0.9000 C + 3. A(H 1,O 0,H 2) 63.15 -0.000976 -7.74 55.42 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 9.827 %) +Internal coordinates : 0.000 s ( 0.433 %) +B/P matrices and projection : 0.000 s ( 4.330 %) +Hessian update/contruction : 0.001 s (46.569 %) +Making the step : 0.000 s ( 1.432 %) +Converting the step to Cartesian: 0.000 s ( 1.066 %) +Storing new data : 0.001 s (16.955 %) +Checking convergence : 0.000 s ( 0.266 %) +Final printing : 0.001 s (19.054 %) +Total time : 0.003 s + +Time for energy+gradient : 21.660 s +Time for complete geometry iter : 22.967 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 17 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + O -1.112664 -0.419606 -0.004254 + H 1.739836 -1.235493 -0.004254 + H -0.417740 0.152303 -0.004254 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 O 8.0000 0 15.999 -2.102631 -0.792940 -0.008039 + 1 H 1.0000 0 1.008 3.287813 -2.334744 -0.008039 + 2 H 1.0000 0 1.008 -0.789414 0.287812 -0.008039 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + H 1 0 0 2.966888755232 0.00000000 0.00000000 + H 1 2 0 0.899999999446 55.41558959 0.00000000 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + H 1 0 0 5.606607217199 0.00000000 0.00000000 + H 1 2 0 1.700753519482 55.41558959 0.00000000 + + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021, v3 2022-2024 +------------------------------------------------------------------------------ + + +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 3 +Number of basis functions ... 47 +Number of shells ... 25 +Maximum angular momentum ... 2 +Integral batch strategy ... SHARK/LIBINT Hybrid +RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) +Printlevel ... 1 +Contraction scheme used ... PARTIAL GENERAL contraction +Prescreening option ... SCHWARTZ + Thresh ... 2.500e-11 + Tcut ... 2.500e-12 + Tpresel ... 2.500e-12 +Coulomb Range Separation ... NOT USED +Exchange Range Separation ... NOT USED +Multipole approximations ... NOT USED +Finite Nucleus Model ... NOT USED +CABS basis ... NOT available +Auxiliary Coulomb fitting basis ... NOT available +Auxiliary J/K fitting basis ... NOT available +Auxiliary Correlation fitting basis ... NOT available +Auxiliary 'external' fitting basis ... NOT available + +Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 25 +Save PGC pre-screening integrals ... done ( 0.0 sec) Dimension = 25 +Calculate PGC overlap integrals ... done ( 0.0 sec) Dimension = 19 +Calculating pre-screening integrals (ORCA) ... done ( 0.1 sec) Dimension = 19 +Check shell pair data ... done ( 0.0 sec) +Shell pair information +Shell pair cut-off parameter TPreSel ... 2.5e-12 +Total number of shell pairs ... 325 +Shell pairs after pre-screening ... 325 +Total number of primitive shell pairs ... 505 +Primitive shell pairs kept ... 477 + la=0 lb=0: 136 shell pairs + la=1 lb=0: 112 shell pairs + la=1 lb=1: 28 shell pairs + la=2 lb=0: 32 shell pairs + la=2 lb=1: 14 shell pairs + la=2 lb=2: 3 shell pairs + +Calculating one electron integrals ... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 6.336962627454 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 2.888e-03 +Time for diagonalization ... 0.000 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.001 sec +Total time needed ... 0.007 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit +Diffuse basis detected: some atoms will have their outermost + angular grid increased by 1. + +Total number of grid points ... 13612 +Total number of batches ... 214 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4537 + +--------------------- +SHARK GRID GENERATION +--------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit +Diffuse basis detected: some atoms will have their outermost + angular grid increased by 1. +Steep s-basis detected: some atoms will have their radial + grid points doubled. + +Total number of grid points ... 20173 +Total number of batches ... 316 +Average number of points per batch ... 63 +Average number of grid points per atom ... 6724 +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 0.3 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 11.4 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +Occupation numbers will be reassigned to an Aufbau configuration + **** ENERGY FILE WAS UPDATED (ho-h_cas_aDZ_scanSA.en.tmp) **** +Finished Guess after 0.3 sec +Maximum memory used throughout the entire GUESS-calculation: 3.6 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + ORCA-CASSCF +------------------------------------------------------------------------------- + +Setting up the integral package ... Building the CAS space ... done (35 configurations for Mult=3) +Building the CAS space ... done (45 configurations for Mult=1) + +SYSTEM-SPECIFIC SETTINGS: +Number of active electrons ... 6 +Number of active orbitals ... 5 +Total number of electrons ... 10 +Total number of orbitals ... 41 + +Determined orbital ranges: + Internal 0 - 1 ( 2 orbitals) + Active 2 - 6 ( 5 orbitals) + External 7 - 40 ( 34 orbitals) +Number of rotation parameters ... 248 + +CI-STEP: +CI strategy ... General CI +Number of multiplicity blocks ... 2 +BLOCK 0 WEIGHT= 0.5000 + Multiplicity ... 3 + #(Configurations) ... 35 + #(CSFs) ... 45 + #(Roots) ... 1 + ROOT=0 WEIGHT= 0.500000 + +BLOCK 1 WEIGHT= 0.5000 + Multiplicity ... 1 + #(Configurations) ... 45 + #(CSFs) ... 50 + #(Roots) ... 2 + ROOT=0 WEIGHT= 0.250000 + ROOT=1 WEIGHT= 0.250000 + + PrintLevel ... 1 + N(GuessMat) ... 2048 + MaxDim(CI) ... 10 + MaxIter(CI) ... 64 + Energy Tolerance CI ... 2.50e-09 + Residual Tolerance CI ... 2.50e-09 + Shift(CI) ... 1.00e-04 + +INTEGRAL-TRANSFORMATION-STEP: + Algorithm ... EXACT + +ORBITAL-IMPROVEMENT-STEP: + Algorithm ... SuperCI(PT) + Default Parametrization ... CAYLEY + Act-Act rotations ... depends on algorithm used + + Note: SuperCI(PT) will ignore FreezeIE, FreezeAct and FreezeGrad. In general Default settings are encouraged. + In conjunction with ShiftUp, ShiftDn or GradScaling the performance of SuperCI(PT) is less optimal. + + MaxRot ... 2.00e-01 + Max. no of vectors (DIIS) ... 15 + DThresh (cut-off) metric ... 1.00e-06 + Switch step at gradient ... 3.00e-02 + Switch step at iteration ... 50 + Switch step to ... SuperCI(PT) + +SCF-SETTINGS: + Incremental ... on + RIJCOSX approximation ... off + RI-JK approximation ... off + AO integral handling ... DIRECT + Integral Neglect Thresh ... 2.50e-11 + Primitive cutoff TCut ... 2.50e-12 + Energy convergence tolerance ... 2.50e-08 + Orbital gradient convergence ... 2.50e-04 + Max. number of iterations ... 75 + + +FINAL ORBITALS: + Active Orbitals ... natural + Internal Orbitals ... canonical + External Orbitals ... canonical + +------------------ +CAS-SCF ITERATIONS +------------------ + + +MACRO-ITERATION 1: + --- Inactive Energy E0 = -63.49084062 Eh +CI-ITERATION 0: + -75.903524730 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.903197987 0.000000000000 ( 0.00) + -75.893806234 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + + <<<<<<<<<<<<<<<<<>>>>>>>>>>>>>>>>> + +BLOCK 0 MULT= 3 NROOTS= 1 +ROOT 0: E= -75.9035247299 Eh + 0.99162 [ 34]: 22110 + 0.00348 [ 29]: 21120 + 0.00282 [ 22]: 20112 + +BLOCK 1 MULT= 1 NROOTS= 2 +ROOT 0: E= -75.9031979865 Eh + 0.99056 [ 43]: 22110 + 0.00455 [ 36]: 21120 + 0.00282 [ 27]: 20112 +ROOT 1: E= -75.8938062339 Eh 0.256 eV 2061.3 cm**-1 + 0.95145 [ 38]: 21210 + 0.03685 [ 44]: 22200 + 0.00920 [ 31]: 20220 + + <<<<<<<<<<<<<<<<<>>>>>>>>>>>>>>>>> + + E(CAS)= -75.901013420 Eh DE= 0.000000e+00 + --- Energy gap subspaces: Ext-Act = -1.088 Act-Int = -0.234 + N(occ)= 1.99772 1.74833 1.24995 0.99597 0.00803 + ||g|| = 2.359515e-01 Max(G)= 9.544342e-02 Rot=35,3 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.055464341 Max(X)(2,1) = -0.029149767 + --- SFit(Active Orbitals) + +MACRO-ITERATION 2: + --- Inactive Energy E0 = -63.52549343 Eh +CI-ITERATION 0: + -75.906735609 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.906420847 0.000000000000 ( 0.00) + -75.897487731 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.904344949 Eh DE= -3.331529e-03 + --- Energy gap subspaces: Ext-Act = -1.090 Act-Int = -0.196 + N(occ)= 1.99771 1.74844 1.24995 0.99592 0.00799 + ||g|| = 4.648100e-02 Max(G)= 2.186838e-02 Rot=21,3 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.056495244 Max(X)(2,1) = -0.050646496 + --- SFit(Active Orbitals) + +MACRO-ITERATION 3: + --- Inactive Energy E0 = -63.55379489 Eh +CI-ITERATION 0: + -75.906869075 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.906554920 0.000000000000 ( 0.00) + -75.897966899 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.904564992 Eh DE= -2.200434e-04 + --- Energy gap subspaces: Ext-Act = -1.091 Act-Int = -0.166 + N(occ)= 1.99765 1.74847 1.24995 0.99593 0.00800 + ||g|| = 3.248770e-02 Max(G)= 1.554385e-02 Rot=21,3 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.045003501 Max(X)(2,1) = -0.039710870 + --- SFit(Active Orbitals) + +MACRO-ITERATION 4: + --- Inactive Energy E0 = -63.67193589 Eh +CI-ITERATION 0: + -75.907025965 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.906713475 0.000000000000 ( 0.00) + -75.899464368 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.905057443 Eh DE= -4.924510e-04 + --- Energy gap subspaces: Ext-Act = -1.095 Act-Int = -0.047 + N(occ)= 1.99702 1.74892 1.24995 0.99609 0.00803 + ||g|| = 9.836762e-03 Max(G)= 4.177782e-03 Rot=3,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.021738767 Max(X)(2,1) = -0.020515915 + --- SFit(Active Orbitals) + +MACRO-ITERATION 5: + --- Inactive Energy E0 = -63.74110824 Eh +CI-ITERATION 0: + -75.907029536 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.906716187 0.000000000000 ( 0.00) + -75.899743295 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.905129638 Eh DE= -7.219508e-05 + --- Energy gap subspaces: Ext-Act = -1.096 Act-Int = 0.020 + N(occ)= 1.99639 1.74938 1.24995 0.99622 0.00806 + ||g|| = 7.317471e-03 Max(G)= -3.424123e-03 Rot=21,3 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.009402041 Max(X)(2,1) = -0.008301674 + --- SFit(Active Orbitals) + +MACRO-ITERATION 6: + --- Inactive Energy E0 = -63.77221043 Eh +CI-ITERATION 0: + -75.907029862 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.906716417 0.000000000000 ( 0.00) + -75.899784585 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.905140181 Eh DE= -1.054331e-05 + --- Energy gap subspaces: Ext-Act = -1.095 Act-Int = 0.050 + N(occ)= 1.99612 1.74957 1.24995 0.99628 0.00808 + ||g|| = 2.413050e-03 Max(G)= -9.255374e-04 Rot=21,3 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.006415607 Max(X)(2,1) = -0.004229520 + --- SFit(Active Orbitals) + +MACRO-ITERATION 7: + --- Inactive Energy E0 = -63.79353387 Eh +CI-ITERATION 0: + -75.907022971 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.906709966 0.000000000000 ( 0.00) + -75.899818578 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.905143621 Eh DE= -3.439743e-06 + --- Energy gap subspaces: Ext-Act = -1.095 Act-Int = 0.070 + N(occ)= 1.99600 1.74966 1.24995 0.99631 0.00809 + ||g|| = 2.611867e-03 Max(G)= -9.472233e-04 Rot=21,3 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.006386373 Max(X)(2,1) = -0.003599602 + --- SFit(Active Orbitals) + +MACRO-ITERATION 8: + --- Inactive Energy E0 = -63.76977719 Eh +CI-ITERATION 0: + -75.907028732 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.906715831 0.000000000000 ( 0.00) + -75.899782899 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.905139048 Eh DE= 4.572789e-06 + --- Energy gap subspaces: Ext-Act = -1.094 Act-Int = 0.048 + N(occ)= 1.99609 1.74958 1.24995 0.99630 0.00808 + ||g|| = 2.824625e-03 Max(G)= 1.262311e-03 Rot=6,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.006033753 Max(X)(2,1) = -0.003388568 + --- SFit(Active Orbitals) + +MACRO-ITERATION 9: + --- Inactive Energy E0 = -63.68626846 Eh +CI-ITERATION 0: + -75.907057993 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.906746077 0.000000000000 ( 0.00) + -75.899638004 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.905125017 Eh DE= 1.403176e-05 + --- Energy gap subspaces: Ext-Act = -1.092 Act-Int = -0.033 + N(occ)= 1.99636 1.74933 1.24995 0.99629 0.00807 + ||g|| = 2.075750e-03 Max(G)= 6.475375e-04 Rot=25,0 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.005031373 Max(X)(26,6) = -0.002355451 + --- SFit(Active Orbitals) + +MACRO-ITERATION 10: + --- Inactive Energy E0 = -63.64384546 Eh +CI-ITERATION 0: + -75.907073260 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.906761723 0.000000000000 ( 0.00) + -75.899573248 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.905120373 Eh DE= 4.643801e-06 + --- Energy gap subspaces: Ext-Act = -1.089 Act-Int = -0.075 + N(occ)= 1.99646 1.74923 1.24995 0.99628 0.00808 + ||g|| = 1.747644e-03 Max(G)= 5.872215e-04 Rot=6,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.003858943 Max(X)(23,6) = -0.001652898 + --- SFit(Active Orbitals) + +MACRO-ITERATION 11: + --- Inactive Energy E0 = -63.52513203 Eh +CI-ITERATION 0: + -75.907120882 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.906810175 0.000000000000 ( 0.00) + -75.899399599 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.905112885 Eh DE= 7.488288e-06 + --- Energy gap subspaces: Ext-Act = -1.080 Act-Int = -0.202 + N(occ)= 1.99676 1.74895 1.24995 0.99625 0.00809 + ||g|| = 1.326616e-03 Max(G)= 5.005776e-04 Rot=18,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.004393894 Max(X)(2,1) = 0.003269146 + --- SFit(Active Orbitals) + +MACRO-ITERATION 12: + --- Inactive Energy E0 = -63.50197586 Eh +CI-ITERATION 0: + -75.907128964 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.906818479 0.000000000000 ( 0.00) + -75.899375678 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.905113021 Eh DE= -1.366897e-07 + --- Energy gap subspaces: Ext-Act = -1.077 Act-Int = -0.227 + N(occ)= 1.99678 1.74893 1.24995 0.99625 0.00810 + ||g|| = 8.504216e-04 Max(G)= 2.623575e-04 Rot=18,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.001882717 Max(X)(2,1) = -0.001675028 + --- SFit(Active Orbitals) + +MACRO-ITERATION 13: + --- Inactive Energy E0 = -63.49131396 Eh +CI-ITERATION 0: + -75.907134052 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.906823896 0.000000000000 ( 0.00) + -75.899360092 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.905113023 Eh DE= -1.884217e-09 + --- Energy gap subspaces: Ext-Act = -1.075 Act-Int = -0.239 + N(occ)= 1.99678 1.74891 1.24995 0.99626 0.00811 + ||g|| = 3.658188e-04 Max(G)= -9.789435e-05 Rot=21,3 + ---- THE CAS-SCF ENERGY HAS CONVERGED ---- + --- FINALIZING ORBITALS --- + ---- DOING ONE FINAL ITERATION FOR PRINTING ---- + --- Canonicalize Internal Space + --- Canonicalize External Space + +MACRO-ITERATION 14: + --- Inactive Energy E0 = -63.49131396 Eh + --- All densities will be recomputed +CI-ITERATION 0: + -75.907134052 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.906823896 0.000000000000 ( 0.00) + -75.899360092 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.905113023 Eh DE= -7.156586e-11 + --- Energy gap subspaces: Ext-Act = -1.078 Act-Int = -0.242 + N(occ)= 1.99772 1.74823 1.24995 0.99602 0.00809 + ||g|| = 3.658188e-04 Max(G)= -9.516880e-05 Rot=21,3 +-------------- +CASSCF RESULTS +-------------- + +Final CASSCF energy : -75.905113023 Eh -2065.4831 eV + + +--------------------------------------------- +CAS-SCF STATES FOR BLOCK 0 MULT= 3 NROOTS= 1 +--------------------------------------------- + +ROOT 0: E= -75.9071340524 Eh + 0.99339 [ 34]: 22110 + 0.00291 [ 22]: 20112 + + +--------------------------------------------- +CAS-SCF STATES FOR BLOCK 1 MULT= 1 NROOTS= 2 +--------------------------------------------- + +ROOT 0: E= -75.9068238960 Eh + 0.99267 [ 43]: 22110 + 0.00291 [ 27]: 20112 +ROOT 1: E= -75.8993600920 Eh 0.203 eV 1638.1 cm**-1 + 0.96584 [ 38]: 21210 + 0.02662 [ 44]: 22200 + 0.00494 [ 31]: 20220 + + +----------------------------- +SA-CASSCF TRANSITION ENERGIES +------------------------------ + +LOWEST ROOT (ROOT 0 ,MULT 3) = -75.907134052 Eh -2065.538 eV + +STATE ROOT MULT DE/a.u. DE/eV DE/cm**-1 + 1: 0 1 0.000310 0.008 68.1 + 2: 1 1 0.007774 0.212 1706.2 + + +-------------- +DENSITY MATRIX +-------------- + + 0 1 2 3 4 + 0 1.997722 0.000000 0.000000 0.000000 -0.000000 + 1 0.000000 1.748226 -0.000000 0.000000 -0.000000 + 2 0.000000 -0.000000 1.249947 0.000000 0.000000 + 3 0.000000 0.000000 0.000000 0.996016 0.000000 + 4 -0.000000 -0.000000 0.000000 0.000000 0.008090 +Trace of the electron density: 6.000000 +Extracting Spin-Density from 2-RDM (MULT=3) ... done +Extracting Spin-Density from 2-RDM (MULT=1) ... done + +------------------- +SPIN-DENSITY MATRIX +------------------- + + 0 1 2 3 4 + 0 0.000038 0.000051 0.000000 -0.000030 0.002519 + 1 0.000051 0.000913 0.000000 -0.020510 0.005964 + 2 0.000000 0.000000 0.499865 0.000000 0.000000 + 3 -0.000030 -0.020510 0.000000 0.499132 -0.000463 + 4 0.002519 0.005964 0.000000 -0.000463 0.000052 +Trace of the spin density: 1.000000 + +----------------- +ENERGY COMPONENTS +----------------- + +One electron energy : -116.903927277 Eh -3181.1176 eV +Two electron energy : 34.661851626 Eh 943.1969 eV +Nuclear repulsion energy : 6.336962627 Eh 172.4375 eV + ---------------- + -75.905113023 + +Kinetic energy : 75.956333499 Eh 2066.8769 eV +Potential energy : -151.861446522 Eh -4132.3600 eV +Virial ratio : -1.999325659 + ---------------- + -75.905113023 + +Core energy : -63.491313961 Eh -1727.6865 eV + + +---------------------------- +LOEWDIN REDUCED ACTIVE MOs +---------------------------- + + 0 1 2 3 4 5 + -20.61738 -0.89611 -1.13856 -0.47103 -0.32836 -0.19481 + 2.00000 2.00000 1.99772 1.74823 1.24995 0.99602 + -------- -------- -------- -------- -------- -------- + 0 O s 99.3 4.7 71.2 0.0 0.0 0.2 + 0 O pz 0.0 0.0 0.0 0.0 92.4 0.0 + 0 O px 0.0 36.4 8.0 36.5 0.0 1.8 + 0 O py 0.0 24.2 5.8 54.4 0.0 0.4 + 1 H s 0.0 0.1 0.1 0.4 0.0 95.4 + 2 H s 0.1 30.2 4.7 0.0 0.0 1.1 + 2 H pz 0.0 0.0 0.0 0.0 7.6 0.0 + 2 H px 0.3 1.7 6.0 3.5 0.0 0.7 + + 6 7 8 9 10 11 + 1.13877 0.06118 0.08401 0.17925 0.19071 0.22116 + 0.00809 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 O s 19.0 0.3 0.6 2.0 0.0 38.1 + 0 O pz 0.0 0.0 0.0 0.0 89.2 0.0 + 0 O px 37.3 0.8 0.1 38.3 0.0 7.4 + 0 O py 24.5 0.2 0.9 46.5 0.0 24.3 + 1 H s 0.2 11.4 85.4 1.0 0.0 1.1 + 1 H pz 0.0 0.0 0.0 0.0 7.1 0.0 + 1 H px 0.3 0.5 3.7 0.0 0.0 13.1 + 2 H s 3.2 83.2 7.8 3.4 0.0 9.1 + 2 H px 7.9 1.5 0.3 1.7 0.0 2.9 + + +------------------------------------------------------------- + Forming the transition density ... done in 0.0 sec +------------------------------------------------------------- +Memory for address arrays ... done +Make address arrays ... done +Memory for buffers ... done +Setting up spin-function prototypes ... (MAXOPEN=4) 2 4 6 done +Trivial cases - DOMO's ... done ( 0.0 MB) +Number of open shells ... 2 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Number of open shells ... 4 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Coupling container construction done +Memory for address arrays ... done +Make address arrays ... done +Memory for buffers ... done +Setting up spin-function prototypes ... (MAXOPEN=4) 0 2 4 6 done +Trivial cases - DOMO's ... done ( 0.0 MB) +Number of open shells ... 0 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Number of open shells ... 2 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Number of open shells ... 4 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Coupling container construction done + +-------------- +CASSCF TIMINGS +-------------- + +Total time ... 9.4 sec +Sum of individual times ... 8.8 sec ( 93.8%) + +Calculation of AO operators + F(Core) operator ... 0.1 sec ( 0.8%) + G(Act) operator ... 0.2 sec ( 1.9%) +Calculation of MO transformed quantities + J(MO) operators ... 3.5 sec ( 37.1%) + AO->MO one electron integrals ... 0.0 sec ( 0.0%) +Configuration interaction steps + CI-setup phase ... 0.2 sec ( 1.8%) + CI-solution phase ... 4.8 sec ( 51.1%) + Generation of densities ... 0.0 sec ( 0.2%) +Orbital improvement steps + Orbital gradient ... 0.0 sec ( 0.1%) + O(1) converger ... 0.1 sec ( 0.5%) +CPCM steps + Total CPCM time ... 0.0 sec ( 0.1%) +Properties ... 0.0 sec ( 0.1%) + SOC integral calculation ... 0.0 sec ( 0.0%) + SSC RMEs (incl. integrals) ... 0.0 sec ( 0.0%) + SOC RMEs ... 0.0 sec ( 0.0%) + +Maximum memory used throughout the entire CASSCF-calculation: 41.3 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +------------------------------------------------------------------------------ + ORCA PROPERTY INTEGRAL CALCULATIONS +------------------------------------------------------------------------------ + +GBWName ... ho-h_cas_aDZ_scanSA.gbw +Number of atoms ... 3 +Number of basis functions ... 47 +Max core memory ... 2000 MB + +Dipole integrals ... YES +Quadrupole integrals ... NO +Linear momentum integrals ... NO +Angular momentum integrals ... YES +Higher moments length integrals ... NO +Higher moments velocity integrals ... NO +Kinetic energy integrals ... NO +GIAO right hand sides ... NO +GIAO dipole derivative integrals ... NO +SOC integrals ... NO +EPR diamagnetic integrals (GIAO) ... NO +EPR gauge integrals ... NO +Field gradient integrals ... NO ( 0 nuclei) +Spin-dipole/Fermi contact integrals ... NO ( 0 nuclei) +Contact density integrals ... NO ( 0 nuclei) +Nucleus-orbit integrals ... NO ( 0 nuclei) +Geometric perturbations ... NO ( 3 nuclei) + +Choice of electric origin ... Center of mass +Position of electric origin ... ( -1.7275, -0.8187, -0.0080) +Choice of magnetic origin ... GIAO +Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) + +Calculating integrals ... Electric Dipole (Length) done ( 0.0 sec) +Calculating integrals ... Angular Momentum (ElOri) done ( 0.0 sec) + +Property integrals calculated in 0.0 sec + +Maximum memory used throughout the entire PROPINT-calculation: 3.7 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + ORCA-CASSCF +------------------------------------------------------------------------------- + +Setting up the integral package ... done + + +========================================== +CASSCF UV, CD spectra and dipole moments +========================================== +Calculating Transition_Moments ... + +-------------- +CASSCF TIMINGS +-------------- + +Total time ... 0.2 sec +Sum of individual times ... 0.2 sec ( 98.1%) + +Calculation of AO operators +Calculation of MO transformed quantities +Configuration interaction steps + CI-setup phase ... 0.2 sec ( 98.1%) +Orbital improvement steps + +Maximum memory used throughout the entire CASSCF-calculation: 39.7 MB + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -75.905113023216 +------------------------- -------------------- + + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) +Two-electron gradient (SHARK) ... done ( 0.0 sec) + +WARNING: THERE ARE 3 CONSTRAINED CARTESIAN COORDINATES + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 O : 0.056521022 0.046230025 0.000000000 + 2 H : -0.000692074 0.000360746 -0.000000000 + 3 H : -0.055828948 -0.046590771 -0.000000000 + +Difference to translation invariance: + : 0.0000000000 0.0000000000 0.0000000000 + +Difference to rotation invariance: + : -0.0000000000 0.0000000000 0.0000309808 + +Norm of the Cartesian gradient ... 0.1030534896 +RMS gradient ... 0.0343511632 +MAX gradient ... 0.0565210224 + +------- +TIMINGS +------- + +Total SCF gradient time .... 0.025 sec + +Densities .... 0.001 sec ( 4.9%) +One electron gradient .... 0.004 sec ( 17.7%) +Two electron gradient .... 0.018 sec ( 72.9%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 18.0 MB +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (2022 redundants) done +Validating the new internal coordinates .... (2022 redundants) done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 3 +Number of internal coordinates .... 3 +Current Energy .... -75.905113023 Eh +Current gradient norm .... 0.103053490 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.207 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.850315661 +Lowest eigenvalues of augmented Hessian: + -0.000240878 0.000403465 0.019073303 +Length of the computed step .... 0.618914869 +Warning: the length of the step is outside the trust region - taking restricted step instead +The input lambda is .... -0.000773 + iter: 5 x= -0.001213 g= 55.913388 f(x)= 0.000000 +The output lambda is .... -0.001213 (6 iterations) +The final length of the internal step .... 0.207407407 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.1197467225 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0498774269 RMS(Int)= 0.1198000536 +Imposing constraints: + Iter 0: RMS(Cart)= 0.0000000027 RMS(Int)= 0.0000000001 +CONVERGED +done +Storing new coordinates .... done +The predicted energy change is .... -0.000085069 +Previously predicted energy change .... -0.000095497 +Actually observed energy change .... -0.000103353 +Ratio of predicted to observed change .... 1.082263935 +New trust radius .... 0.311111111 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0001033528 0.0000050000 NO + RMS gradient 0.0006589761 0.0001000000 NO + MAX gradient 0.0008467556 0.0003000000 NO + RMS step 0.1197467225 0.0020000000 NO + MAX step 0.2027049715 0.0040000000 NO + ........................................................ + Max(Bonds) 0.1073 Max(Angles) 2.52 + Max(Dihed) 0.00 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(H 1,O 0) 2.9669 -0.000765 0.1073 3.0742 + 2. B(H 2,O 0) 0.9000 -0.072712 -0.0000 0.9000 C + 3. A(H 1,O 0,H 2) 55.42 -0.000847 -2.52 52.90 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 8.389 %) +Internal coordinates : 0.000 s ( 0.460 %) +B/P matrices and projection : 0.000 s ( 4.496 %) +Hessian update/contruction : 0.001 s (45.487 %) +Making the step : 0.000 s ( 2.018 %) +Converting the step to Cartesian: 0.000 s ( 0.920 %) +Storing new data : 0.001 s (17.699 %) +Checking convergence : 0.000 s ( 0.283 %) +Final printing : 0.001 s (20.142 %) +Total time : 0.003 s + +Time for energy+gradient : 18.194 s +Time for complete geometry iter : 19.524 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 18 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + O -1.154705 -0.393764 -0.004254 + H 1.796991 -1.252790 -0.004254 + H -0.432854 0.143758 -0.004254 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 O 8.0000 0 15.999 -2.182077 -0.744107 -0.008039 + 1 H 1.0000 0 1.008 3.395820 -2.367429 -0.008039 + 2 H 1.0000 0 1.008 -0.817975 0.271663 -0.008039 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + H 1 0 0 3.074155606104 0.00000000 0.00000000 + H 1 2 0 0.899999999764 52.89944557 0.00000000 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + H 1 0 0 5.809312188595 0.00000000 0.00000000 + H 1 2 0 1.700753520084 52.89944557 0.00000000 + + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021, v3 2022-2024 +------------------------------------------------------------------------------ + + +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 3 +Number of basis functions ... 47 +Number of shells ... 25 +Maximum angular momentum ... 2 +Integral batch strategy ... SHARK/LIBINT Hybrid +RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) +Printlevel ... 1 +Contraction scheme used ... PARTIAL GENERAL contraction +Prescreening option ... SCHWARTZ + Thresh ... 2.500e-11 + Tcut ... 2.500e-12 + Tpresel ... 2.500e-12 +Coulomb Range Separation ... NOT USED +Exchange Range Separation ... NOT USED +Multipole approximations ... NOT USED +Finite Nucleus Model ... NOT USED +CABS basis ... NOT available +Auxiliary Coulomb fitting basis ... NOT available +Auxiliary J/K fitting basis ... NOT available +Auxiliary Correlation fitting basis ... NOT available +Auxiliary 'external' fitting basis ... NOT available + +Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 25 +Save PGC pre-screening integrals ... done ( 0.0 sec) Dimension = 25 +Calculate PGC overlap integrals ... done ( 0.0 sec) Dimension = 19 +Calculating pre-screening integrals (ORCA) ... done ( 0.1 sec) Dimension = 19 +Check shell pair data ... done ( 0.0 sec) +Shell pair information +Shell pair cut-off parameter TPreSel ... 2.5e-12 +Total number of shell pairs ... 325 +Shell pairs after pre-screening ... 325 +Total number of primitive shell pairs ... 505 +Primitive shell pairs kept ... 477 + la=0 lb=0: 136 shell pairs + la=1 lb=0: 112 shell pairs + la=1 lb=1: 28 shell pairs + la=2 lb=0: 32 shell pairs + la=2 lb=1: 14 shell pairs + la=2 lb=2: 3 shell pairs + +Calculating one electron integrals ... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 6.282022679945 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 2.886e-03 +Time for diagonalization ... 0.000 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.001 sec +Total time needed ... 0.005 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit +Diffuse basis detected: some atoms will have their outermost + angular grid increased by 1. + +Total number of grid points ... 13615 +Total number of batches ... 213 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4538 + +--------------------- +SHARK GRID GENERATION +--------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit +Diffuse basis detected: some atoms will have their outermost + angular grid increased by 1. +Steep s-basis detected: some atoms will have their radial + grid points doubled. + +Total number of grid points ... 20173 +Total number of batches ... 317 +Average number of points per batch ... 63 +Average number of grid points per atom ... 6724 +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 0.3 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 11.4 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +Occupation numbers will be reassigned to an Aufbau configuration + **** ENERGY FILE WAS UPDATED (ho-h_cas_aDZ_scanSA.en.tmp) **** +Finished Guess after 0.3 sec +Maximum memory used throughout the entire GUESS-calculation: 3.6 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + ORCA-CASSCF +------------------------------------------------------------------------------- + +Setting up the integral package ... Building the CAS space ... done (35 configurations for Mult=3) +Building the CAS space ... done (45 configurations for Mult=1) + +SYSTEM-SPECIFIC SETTINGS: +Number of active electrons ... 6 +Number of active orbitals ... 5 +Total number of electrons ... 10 +Total number of orbitals ... 41 + +Determined orbital ranges: + Internal 0 - 1 ( 2 orbitals) + Active 2 - 6 ( 5 orbitals) + External 7 - 40 ( 34 orbitals) +Number of rotation parameters ... 248 + +CI-STEP: +CI strategy ... General CI +Number of multiplicity blocks ... 2 +BLOCK 0 WEIGHT= 0.5000 + Multiplicity ... 3 + #(Configurations) ... 35 + #(CSFs) ... 45 + #(Roots) ... 1 + ROOT=0 WEIGHT= 0.500000 + +BLOCK 1 WEIGHT= 0.5000 + Multiplicity ... 1 + #(Configurations) ... 45 + #(CSFs) ... 50 + #(Roots) ... 2 + ROOT=0 WEIGHT= 0.250000 + ROOT=1 WEIGHT= 0.250000 + + PrintLevel ... 1 + N(GuessMat) ... 2048 + MaxDim(CI) ... 10 + MaxIter(CI) ... 64 + Energy Tolerance CI ... 2.50e-09 + Residual Tolerance CI ... 2.50e-09 + Shift(CI) ... 1.00e-04 + +INTEGRAL-TRANSFORMATION-STEP: + Algorithm ... EXACT + +ORBITAL-IMPROVEMENT-STEP: + Algorithm ... SuperCI(PT) + Default Parametrization ... CAYLEY + Act-Act rotations ... depends on algorithm used + + Note: SuperCI(PT) will ignore FreezeIE, FreezeAct and FreezeGrad. In general Default settings are encouraged. + In conjunction with ShiftUp, ShiftDn or GradScaling the performance of SuperCI(PT) is less optimal. + + MaxRot ... 2.00e-01 + Max. no of vectors (DIIS) ... 15 + DThresh (cut-off) metric ... 1.00e-06 + Switch step at gradient ... 3.00e-02 + Switch step at iteration ... 50 + Switch step to ... SuperCI(PT) + +SCF-SETTINGS: + Incremental ... on + RIJCOSX approximation ... off + RI-JK approximation ... off + AO integral handling ... DIRECT + Integral Neglect Thresh ... 2.50e-11 + Primitive cutoff TCut ... 2.50e-12 + Energy convergence tolerance ... 2.50e-08 + Orbital gradient convergence ... 2.50e-04 + Max. number of iterations ... 75 + + +FINAL ORBITALS: + Active Orbitals ... natural + Internal Orbitals ... canonical + External Orbitals ... canonical + +------------------ +CAS-SCF ITERATIONS +------------------ + + +MACRO-ITERATION 1: + --- Inactive Energy E0 = -63.51881876 Eh +CI-ITERATION 0: + -75.906840950 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.906589777 0.000000000000 ( 0.00) + -75.898531363 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + + <<<<<<<<<<<<<<<<<>>>>>>>>>>>>>>>>> + +BLOCK 0 MULT= 3 NROOTS= 1 +ROOT 0: E= -75.9068409504 Eh + 0.99319 [ 34]: 22110 + 0.00290 [ 22]: 20112 + +BLOCK 1 MULT= 1 NROOTS= 2 +ROOT 0: E= -75.9065897775 Eh + 0.99254 [ 43]: 22110 + 0.00290 [ 27]: 20112 + 0.00254 [ 36]: 21120 +ROOT 1: E= -75.8985313632 Eh 0.219 eV 1768.6 cm**-1 + 0.96969 [ 38]: 21210 + 0.02257 [ 44]: 22200 + 0.00522 [ 31]: 20220 + + <<<<<<<<<<<<<<<<<>>>>>>>>>>>>>>>>> + + E(CAS)= -75.904700760 Eh DE= 0.000000e+00 + --- Energy gap subspaces: Ext-Act = -1.082 Act-Int = -0.243 + N(occ)= 1.99774 1.74699 1.24995 0.99725 0.00807 + ||g|| = 8.225621e-02 Max(G)= 3.359133e-02 Rot=35,3 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.019371317 Max(X)(3,1) = -0.009386895 + --- SFit(Active Orbitals) + +MACRO-ITERATION 2: + --- Inactive Energy E0 = -63.52881283 Eh +CI-ITERATION 0: + -75.907245798 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.907010571 0.000000000000 ( 0.00) + -75.898980683 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.905120713 Eh DE= -4.199521e-04 + --- Energy gap subspaces: Ext-Act = -1.082 Act-Int = -0.232 + N(occ)= 1.99773 1.74703 1.24995 0.99723 0.00806 + ||g|| = 1.596662e-02 Max(G)= 7.535907e-03 Rot=21,3 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.020676283 Max(X)(2,1) = 0.018681317 + --- SFit(Active Orbitals) + +MACRO-ITERATION 3: + --- Inactive Energy E0 = -63.53725705 Eh +CI-ITERATION 0: + -75.907261544 0.000000000000 ( 0.18) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.907027493 0.000000000000 ( 0.00) + -75.899026204 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.905144196 Eh DE= -2.348347e-05 + --- Energy gap subspaces: Ext-Act = -1.082 Act-Int = -0.223 + N(occ)= 1.99772 1.74703 1.24995 0.99724 0.00806 + ||g|| = 1.183475e-02 Max(G)= 5.683703e-03 Rot=21,3 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.017064036 Max(X)(2,1) = 0.015213105 + --- SFit(Active Orbitals) + +MACRO-ITERATION 4: + --- Inactive Energy E0 = -63.57815945 Eh +CI-ITERATION 0: + -75.907289328 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.907058983 0.000000000000 ( 0.00) + -75.899194516 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.905208039 Eh DE= -6.384288e-05 + --- Energy gap subspaces: Ext-Act = -1.084 Act-Int = -0.180 + N(occ)= 1.99762 1.74709 1.24995 0.99727 0.00807 + ||g|| = 3.308344e-03 Max(G)= -1.534016e-03 Rot=3,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.008727887 Max(X)(2,1) = 0.008209081 + --- SFit(Active Orbitals) + +MACRO-ITERATION 5: + --- Inactive Energy E0 = -63.60612975 Eh +CI-ITERATION 0: + -75.907292332 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.907061366 0.000000000000 ( 0.00) + -75.899228905 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.905218734 Eh DE= -1.069467e-05 + --- Energy gap subspaces: Ext-Act = -1.084 Act-Int = -0.150 + N(occ)= 1.99751 1.74715 1.24995 0.99731 0.00808 + ||g|| = 2.692734e-03 Max(G)= -1.301659e-03 Rot=21,3 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.003578452 Max(X)(2,1) = 0.003236737 + --- SFit(Active Orbitals) + +MACRO-ITERATION 6: + --- Inactive Energy E0 = -63.61809944 Eh +CI-ITERATION 0: + -75.907291008 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.907059697 0.000000000000 ( 0.00) + -75.899238667 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.905220095 Eh DE= -1.361331e-06 + --- Energy gap subspaces: Ext-Act = -1.084 Act-Int = -0.137 + N(occ)= 1.99747 1.74717 1.24995 0.99733 0.00808 + ||g|| = 9.241673e-04 Max(G)= -3.151115e-04 Rot=21,3 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.002342188 Max(X)(2,1) = 0.001719702 + --- SFit(Active Orbitals) + +MACRO-ITERATION 7: + --- Inactive Energy E0 = -63.62587185 Eh +CI-ITERATION 0: + -75.907288719 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.907057584 0.000000000000 ( 0.00) + -75.899246732 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.905220438 Eh DE= -3.435047e-07 + --- Energy gap subspaces: Ext-Act = -1.084 Act-Int = -0.129 + N(occ)= 1.99744 1.74718 1.24995 0.99734 0.00809 + ||g|| = 8.426714e-04 Max(G)= 3.336644e-04 Rot=3,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.002245962 Max(X)(2,1) = 0.001409373 + --- SFit(Active Orbitals) + +MACRO-ITERATION 8: + --- Inactive Energy E0 = -63.62042173 Eh +CI-ITERATION 0: + -75.907289680 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.907058540 0.000000000000 ( 0.00) + -75.899242513 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.905220103 Eh DE= 3.350253e-07 + --- Energy gap subspaces: Ext-Act = -1.084 Act-Int = -0.135 + N(occ)= 1.99745 1.74717 1.24995 0.99734 0.00809 + ||g|| = 9.009923e-04 Max(G)= -3.286705e-04 Rot=6,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.002207184 Max(X)(2,1) = 0.001403380 + --- SFit(Active Orbitals) + +MACRO-ITERATION 9: + --- Inactive Energy E0 = -63.59525850 Eh +CI-ITERATION 0: + -75.907296386 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.907065510 0.000000000000 ( 0.00) + -75.899216169 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.905218613 Eh DE= 1.490633e-06 + --- Energy gap subspaces: Ext-Act = -1.083 Act-Int = -0.162 + N(occ)= 1.99751 1.74712 1.24995 0.99733 0.00809 + ||g|| = 6.508373e-04 Max(G)= 2.202218e-04 Rot=3,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.001807588 Max(X)(2,1) = 0.000906092 + --- SFit(Active Orbitals) + +MACRO-ITERATION 10: + --- Inactive Energy E0 = -63.55610470 Eh +CI-ITERATION 0: + -75.907308567 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.907078084 0.000000000000 ( 0.00) + -75.899172612 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.905216957 Eh DE= 1.655357e-06 + --- Energy gap subspaces: Ext-Act = -1.080 Act-Int = -0.204 + N(occ)= 1.99758 1.74705 1.24995 0.99733 0.00809 + ||g|| = 7.268297e-04 Max(G)= -2.338888e-04 Rot=6,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.001227154 Max(X)(23,6) = -0.000526963 + --- SFit(Active Orbitals) + +MACRO-ITERATION 11: + --- Inactive Energy E0 = -63.51925966 Eh +CI-ITERATION 0: + -75.907323926 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.907093674 0.000000000000 ( 0.00) + -75.899123531 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.905216264 Eh DE= 6.931952e-07 + --- Energy gap subspaces: Ext-Act = -1.076 Act-Int = -0.245 + N(occ)= 1.99764 1.74699 1.24995 0.99732 0.00810 + ||g|| = 5.558644e-04 Max(G)= 1.719978e-04 Rot=14,0 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.000521843 Max(X)(2,1) = 0.000287775 + --- SFit(Active Orbitals) + +MACRO-ITERATION 12: + --- Inactive Energy E0 = -63.50891029 Eh +CI-ITERATION 0: + -75.907327841 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.907097726 0.000000000000 ( 0.00) + -75.899111459 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.905216217 Eh DE= 4.745696e-08 + --- Energy gap subspaces: Ext-Act = -1.075 Act-Int = -0.257 + N(occ)= 1.99765 1.74698 1.24995 0.99732 0.00810 + ||g|| = 2.731660e-04 Max(G)= 9.735439e-05 Rot=6,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.000194474 Max(X)(2,1) = 0.000136471 + --- SFit(Active Orbitals) + +MACRO-ITERATION 13: + --- Inactive Energy E0 = -63.50530132 Eh +CI-ITERATION 0: + -75.907329523 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.907099434 0.000000000000 ( 0.00) + -75.899106386 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.905216217 Eh DE= 1.503793e-10 + --- Energy gap subspaces: Ext-Act = -1.075 Act-Int = -0.261 + N(occ)= 1.99766 1.74697 1.24995 0.99732 0.00811 + ||g|| = 1.081286e-04 Max(G)= -3.423708e-05 Rot=6,0 + ---- THE CAS-SCF ENERGY HAS CONVERGED ---- + ---- THE CAS-SCF GRADIENT HAS CONVERGED ---- + --- FINALIZING ORBITALS --- + ---- DOING ONE FINAL ITERATION FOR PRINTING ---- + --- Canonicalize Internal Space + --- Canonicalize External Space + +MACRO-ITERATION 14: + --- Inactive Energy E0 = -63.50530132 Eh + --- All densities will be recomputed +CI-ITERATION 0: + -75.907329523 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.907099434 0.000000000000 ( 0.00) + -75.899106386 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.905216217 Eh DE= 7.162271e-12 + --- Energy gap subspaces: Ext-Act = -1.075 Act-Int = -0.262 + N(occ)= 1.99775 1.74695 1.24995 0.99726 0.00810 + ||g|| = 1.081286e-04 Max(G)= 3.423352e-05 Rot=6,0 +-------------- +CASSCF RESULTS +-------------- + +Final CASSCF energy : -75.905216217 Eh -2065.4859 eV + + +--------------------------------------------- +CAS-SCF STATES FOR BLOCK 0 MULT= 3 NROOTS= 1 +--------------------------------------------- + +ROOT 0: E= -75.9073295229 Eh + 0.99390 [ 34]: 22110 + 0.00295 [ 22]: 20112 + + +--------------------------------------------- +CAS-SCF STATES FOR BLOCK 1 MULT= 1 NROOTS= 2 +--------------------------------------------- + +ROOT 0: E= -75.9070994343 Eh + 0.99340 [ 43]: 22110 + 0.00295 [ 27]: 20112 +ROOT 1: E= -75.8991063860 Eh 0.218 eV 1754.3 cm**-1 + 0.97556 [ 38]: 21210 + 0.01841 [ 44]: 22200 + 0.00345 [ 31]: 20220 + + +----------------------------- +SA-CASSCF TRANSITION ENERGIES +------------------------------ + +LOWEST ROOT (ROOT 0 ,MULT 3) = -75.907329523 Eh -2065.543 eV + +STATE ROOT MULT DE/a.u. DE/eV DE/cm**-1 + 1: 0 1 0.000230 0.006 50.5 + 2: 1 1 0.008223 0.224 1804.8 + + +-------------- +DENSITY MATRIX +-------------- + + 0 1 2 3 4 + 0 1.997746 -0.000000 0.000000 0.000000 -0.000000 + 1 -0.000000 1.746949 0.000000 -0.000000 0.000000 + 2 0.000000 0.000000 1.249948 -0.000000 0.000000 + 3 0.000000 -0.000000 -0.000000 0.997256 0.000000 + 4 -0.000000 0.000000 0.000000 0.000000 0.008101 +Trace of the electron density: 6.000000 +Extracting Spin-Density from 2-RDM (MULT=3) ... done +Extracting Spin-Density from 2-RDM (MULT=1) ... done + +------------------- +SPIN-DENSITY MATRIX +------------------- + + 0 1 2 3 4 + 0 0.000039 -0.000052 -0.000000 -0.000008 0.002558 + 1 -0.000052 0.000652 -0.000000 0.017055 -0.005912 + 2 -0.000000 -0.000000 0.499862 0.000000 0.000000 + 3 -0.000008 0.017055 0.000000 0.499400 -0.000379 + 4 0.002558 -0.005912 0.000000 -0.000379 0.000048 +Trace of the spin density: 1.000000 + +----------------- +ENERGY COMPONENTS +----------------- + +One electron energy : -116.794511771 Eh -3178.1402 eV +Two electron energy : 34.607272875 Eh 941.7118 eV +Nuclear repulsion energy : 6.282022680 Eh 170.9425 eV + ---------------- + -75.905216217 + +Kinetic energy : 75.955917955 Eh 2066.8656 eV +Potential energy : -151.861134172 Eh -4132.3515 eV +Virial ratio : -1.999332485 + ---------------- + -75.905216217 + +Core energy : -63.505301324 Eh -1728.0671 eV + + +---------------------------- +LOEWDIN REDUCED ACTIVE MOs +---------------------------- + + 0 1 2 3 4 5 + -20.61707 -0.88643 -1.14819 -0.47052 -0.32826 -0.19620 + 2.00000 2.00000 1.99775 1.74695 1.24995 0.99726 + -------- -------- -------- -------- -------- -------- + 0 O s 99.3 4.2 71.8 0.0 0.0 0.1 + 0 O pz 0.0 0.0 0.0 0.0 92.4 0.0 + 0 O px 0.0 39.9 8.1 32.3 0.0 1.5 + 0 O py 0.0 21.6 4.8 58.8 0.0 0.3 + 1 H s 0.0 0.0 0.1 0.3 0.0 96.2 + 2 H s 0.1 30.0 5.0 0.0 0.0 1.1 + 2 H pz 0.0 0.0 0.0 0.0 7.6 0.0 + 2 H px 0.4 1.8 6.6 3.1 0.0 0.6 + 2 H py 0.2 1.0 3.7 5.4 0.0 0.2 + + 6 7 8 9 10 11 + 1.13598 0.06102 0.08439 0.17949 0.19084 0.21836 + 0.00810 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 O s 18.9 0.3 0.6 2.1 0.0 38.1 + 0 O pz 0.0 0.0 0.0 0.0 89.5 0.0 + 0 O px 33.8 0.7 0.2 42.6 0.0 6.2 + 0 O py 28.0 0.1 0.7 42.2 0.0 26.5 + 1 H s 0.2 12.2 84.8 1.0 0.0 1.0 + 1 H pz 0.0 0.0 0.0 0.0 6.7 0.0 + 1 H px 0.2 0.5 3.7 0.0 0.0 13.1 + 2 H s 3.3 82.7 8.6 3.2 0.0 9.1 + 2 H px 7.5 1.5 0.4 2.0 0.0 2.9 + + +------------------------------------------------------------- + Forming the transition density ... done in 0.0 sec +------------------------------------------------------------- +Memory for address arrays ... done +Make address arrays ... done +Memory for buffers ... done +Setting up spin-function prototypes ... (MAXOPEN=4) 2 4 6 done +Trivial cases - DOMO's ... done ( 0.0 MB) +Number of open shells ... 2 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Number of open shells ... 4 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Coupling container construction done +Memory for address arrays ... done +Make address arrays ... done +Memory for buffers ... done +Setting up spin-function prototypes ... (MAXOPEN=4) 0 2 4 6 done +Trivial cases - DOMO's ... done ( 0.0 MB) +Number of open shells ... 0 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Number of open shells ... 2 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Number of open shells ... 4 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Coupling container construction done + +-------------- +CASSCF TIMINGS +-------------- + +Total time ... 9.1 sec +Sum of individual times ... 8.5 sec ( 93.3%) + +Calculation of AO operators + F(Core) operator ... 0.1 sec ( 0.9%) + G(Act) operator ... 0.2 sec ( 2.5%) +Calculation of MO transformed quantities + J(MO) operators ... 3.4 sec ( 37.1%) + AO->MO one electron integrals ... 0.0 sec ( 0.0%) +Configuration interaction steps + CI-setup phase ... 0.2 sec ( 2.1%) + CI-solution phase ... 4.4 sec ( 48.6%) + Generation of densities ... 0.0 sec ( 0.2%) +Orbital improvement steps + Orbital gradient ... 0.0 sec ( 0.1%) + O(1) converger ... 0.1 sec ( 1.4%) +CPCM steps + Total CPCM time ... 0.0 sec ( 0.1%) +Properties ... 0.0 sec ( 0.1%) + SOC integral calculation ... 0.0 sec ( 0.0%) + SSC RMEs (incl. integrals) ... 0.0 sec ( 0.0%) + SOC RMEs ... 0.0 sec ( 0.0%) + +Maximum memory used throughout the entire CASSCF-calculation: 41.4 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +------------------------------------------------------------------------------ + ORCA PROPERTY INTEGRAL CALCULATIONS +------------------------------------------------------------------------------ + +GBWName ... ho-h_cas_aDZ_scanSA.gbw +Number of atoms ... 3 +Number of basis functions ... 47 +Max core memory ... 2000 MB + +Dipole integrals ... YES +Quadrupole integrals ... NO +Linear momentum integrals ... NO +Angular momentum integrals ... YES +Higher moments length integrals ... NO +Higher moments velocity integrals ... NO +Kinetic energy integrals ... NO +GIAO right hand sides ... NO +GIAO dipole derivative integrals ... NO +SOC integrals ... NO +EPR diamagnetic integrals (GIAO) ... NO +EPR gauge integrals ... NO +Field gradient integrals ... NO ( 0 nuclei) +Spin-dipole/Fermi contact integrals ... NO ( 0 nuclei) +Contact density integrals ... NO ( 0 nuclei) +Nucleus-orbit integrals ... NO ( 0 nuclei) +Geometric perturbations ... NO ( 3 nuclei) + +Choice of electric origin ... Center of mass +Position of electric origin ... ( -1.7936, -0.7781, -0.0080) +Choice of magnetic origin ... GIAO +Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) + +Calculating integrals ... Electric Dipole (Length) done ( 0.0 sec) +Calculating integrals ... Angular Momentum (ElOri) done ( 0.0 sec) + +Property integrals calculated in 0.0 sec + +Maximum memory used throughout the entire PROPINT-calculation: 3.7 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + ORCA-CASSCF +------------------------------------------------------------------------------- + +Setting up the integral package ... done + + +========================================== +CASSCF UV, CD spectra and dipole moments +========================================== +Calculating Transition_Moments ... + +-------------- +CASSCF TIMINGS +-------------- + +Total time ... 0.2 sec +Sum of individual times ... 0.2 sec ( 97.5%) + +Calculation of AO operators +Calculation of MO transformed quantities +Configuration interaction steps + CI-setup phase ... 0.2 sec ( 97.5%) +Orbital improvement steps + +Maximum memory used throughout the entire CASSCF-calculation: 39.8 MB + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -75.905216216562 +------------------------- -------------------- + + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) +Two-electron gradient (SHARK) ... done ( 0.0 sec) + +WARNING: THERE ARE 3 CONSTRAINED CARTESIAN COORDINATES + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 O : 0.058691138 0.043504454 0.000000000 + 2 H : -0.000535922 0.000273805 0.000000000 + 3 H : -0.058155217 -0.043778259 -0.000000000 + +Difference to translation invariance: + : 0.0000000000 0.0000000000 0.0000000000 + +Difference to rotation invariance: + : -0.0000000000 0.0000000000 0.0000116042 + +Norm of the Cartesian gradient ... 0.1031320250 +RMS gradient ... 0.0343773417 +MAX gradient ... 0.0586911383 + +------- +TIMINGS +------- + +Total SCF gradient time .... 0.034 sec + +Densities .... 0.001 sec ( 3.3%) +One electron gradient .... 0.004 sec ( 12.3%) +Two electron gradient .... 0.017 sec ( 51.3%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 18.1 MB +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (2022 redundants) done +Validating the new internal coordinates .... (2022 redundants) done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 3 +Number of internal coordinates .... 3 +Current Energy .... -75.905216217 Eh +Current gradient norm .... 0.103132025 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.311 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.909325419 +Lowest eigenvalues of augmented Hessian: + -0.000236894 0.000438940 0.005289600 +Length of the computed step .... 0.457576197 +Warning: the length of the step is outside the trust region - taking restricted step instead +The input lambda is .... -0.000664 + iter: 5 x= -0.000563 g= 174.959051 f(x)= 0.000000 +The output lambda is .... -0.000563 (5 iterations) +The final length of the internal step .... 0.300203947 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.1733228294 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0832309817 RMS(Int)= 0.1733854584 +Imposing constraints: + Iter 0: RMS(Cart)= 0.0000000004 RMS(Int)= 0.0000000000 +CONVERGED +done +Storing new coordinates .... done +The predicted energy change is .... -0.000120745 +Previously predicted energy change .... -0.000085069 +Actually observed energy change .... -0.000103193 +Ratio of predicted to observed change .... 1.213051830 +New trust radius .... 0.466666667 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0001031933 0.0000050000 NO + RMS gradient 0.0005054846 0.0001000000 NO + MAX gradient 0.0006456476 0.0003000000 NO + RMS step 0.1733228294 0.0020000000 NO + MAX step 0.3000000000 0.0040000000 NO + ........................................................ + Max(Bonds) 0.1588 Max(Angles) 0.63 + Max(Dihed) 0.00 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(H 1,O 0) 3.0742 -0.000591 0.1588 3.2329 + 2. B(H 2,O 0) 0.9000 -0.072789 0.0000 0.9000 C + 3. A(H 1,O 0,H 2) 52.90 -0.000646 0.63 53.53 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 7.505 %) +Internal coordinates : 0.000 s ( 0.417 %) +B/P matrices and projection : 0.000 s ( 2.988 %) +Hessian update/contruction : 0.001 s (47.220 %) +Making the step : 0.000 s ( 1.668 %) +Converting the step to Cartesian: 0.000 s ( 0.869 %) +Storing new data : 0.000 s (17.095 %) +Checking convergence : 0.000 s ( 0.278 %) +Final printing : 0.001 s (21.855 %) +Total time : 0.003 s + +Time for energy+gradient : 17.998 s +Time for complete geometry iter : 19.293 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 19 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + O -1.202744 -0.373641 -0.004254 + H 1.895652 -1.296486 -0.004254 + H -0.483475 0.167332 -0.004254 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 O 8.0000 0 15.999 -2.272857 -0.706080 -0.008039 + 1 H 1.0000 0 1.008 3.582262 -2.450004 -0.008039 + 2 H 1.0000 0 1.008 -0.913636 0.316212 -0.008039 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + H 1 0 0 3.232908768588 0.00000000 0.00000000 + H 1 2 0 0.899999999719 53.53335952 0.00000000 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + H 1 0 0 6.109312188583 0.00000000 0.00000000 + H 1 2 0 1.700753519999 53.53335952 0.00000000 + + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021, v3 2022-2024 +------------------------------------------------------------------------------ + + +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 3 +Number of basis functions ... 47 +Number of shells ... 25 +Maximum angular momentum ... 2 +Integral batch strategy ... SHARK/LIBINT Hybrid +RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) +Printlevel ... 1 +Contraction scheme used ... PARTIAL GENERAL contraction +Prescreening option ... SCHWARTZ + Thresh ... 2.500e-11 + Tcut ... 2.500e-12 + Tpresel ... 2.500e-12 +Coulomb Range Separation ... NOT USED +Exchange Range Separation ... NOT USED +Multipole approximations ... NOT USED +Finite Nucleus Model ... NOT USED +CABS basis ... NOT available +Auxiliary Coulomb fitting basis ... NOT available +Auxiliary J/K fitting basis ... NOT available +Auxiliary Correlation fitting basis ... NOT available +Auxiliary 'external' fitting basis ... NOT available + +Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 25 +Save PGC pre-screening integrals ... done ( 0.0 sec) Dimension = 25 +Calculate PGC overlap integrals ... done ( 0.0 sec) Dimension = 19 +Calculating pre-screening integrals (ORCA) ... done ( 0.1 sec) Dimension = 19 +Check shell pair data ... done ( 0.0 sec) +Shell pair information +Shell pair cut-off parameter TPreSel ... 2.5e-12 +Total number of shell pairs ... 325 +Shell pairs after pre-screening ... 322 +Total number of primitive shell pairs ... 505 +Primitive shell pairs kept ... 473 + la=0 lb=0: 136 shell pairs + la=1 lb=0: 109 shell pairs + la=1 lb=1: 28 shell pairs + la=2 lb=0: 32 shell pairs + la=2 lb=1: 14 shell pairs + la=2 lb=2: 3 shell pairs + +Calculating one electron integrals ... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 6.202713082742 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 2.882e-03 +Time for diagonalization ... 0.001 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.001 sec +Total time needed ... 0.005 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit +Diffuse basis detected: some atoms will have their outermost + angular grid increased by 1. + +Total number of grid points ... 13616 +Total number of batches ... 214 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4539 + +--------------------- +SHARK GRID GENERATION +--------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit +Diffuse basis detected: some atoms will have their outermost + angular grid increased by 1. +Steep s-basis detected: some atoms will have their radial + grid points doubled. + +Total number of grid points ... 20174 +Total number of batches ... 317 +Average number of points per batch ... 63 +Average number of grid points per atom ... 6725 +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 0.3 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 11.4 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +Occupation numbers will be reassigned to an Aufbau configuration + **** ENERGY FILE WAS UPDATED (ho-h_cas_aDZ_scanSA.en.tmp) **** +Finished Guess after 0.3 sec +Maximum memory used throughout the entire GUESS-calculation: 3.6 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + ORCA-CASSCF +------------------------------------------------------------------------------- + +Setting up the integral package ... Building the CAS space ... done (35 configurations for Mult=3) +Building the CAS space ... done (45 configurations for Mult=1) + +SYSTEM-SPECIFIC SETTINGS: +Number of active electrons ... 6 +Number of active orbitals ... 5 +Total number of electrons ... 10 +Total number of orbitals ... 41 + +Determined orbital ranges: + Internal 0 - 1 ( 2 orbitals) + Active 2 - 6 ( 5 orbitals) + External 7 - 40 ( 34 orbitals) +Number of rotation parameters ... 248 + +CI-STEP: +CI strategy ... General CI +Number of multiplicity blocks ... 2 +BLOCK 0 WEIGHT= 0.5000 + Multiplicity ... 3 + #(Configurations) ... 35 + #(CSFs) ... 45 + #(Roots) ... 1 + ROOT=0 WEIGHT= 0.500000 + +BLOCK 1 WEIGHT= 0.5000 + Multiplicity ... 1 + #(Configurations) ... 45 + #(CSFs) ... 50 + #(Roots) ... 2 + ROOT=0 WEIGHT= 0.250000 + ROOT=1 WEIGHT= 0.250000 + + PrintLevel ... 1 + N(GuessMat) ... 2048 + MaxDim(CI) ... 10 + MaxIter(CI) ... 64 + Energy Tolerance CI ... 2.50e-09 + Residual Tolerance CI ... 2.50e-09 + Shift(CI) ... 1.00e-04 + +INTEGRAL-TRANSFORMATION-STEP: + Algorithm ... EXACT + +ORBITAL-IMPROVEMENT-STEP: + Algorithm ... SuperCI(PT) + Default Parametrization ... CAYLEY + Act-Act rotations ... depends on algorithm used + + Note: SuperCI(PT) will ignore FreezeIE, FreezeAct and FreezeGrad. In general Default settings are encouraged. + In conjunction with ShiftUp, ShiftDn or GradScaling the performance of SuperCI(PT) is less optimal. + + MaxRot ... 2.00e-01 + Max. no of vectors (DIIS) ... 15 + DThresh (cut-off) metric ... 1.00e-06 + Switch step at gradient ... 3.00e-02 + Switch step at iteration ... 50 + Switch step to ... SuperCI(PT) + +SCF-SETTINGS: + Incremental ... on + RIJCOSX approximation ... off + RI-JK approximation ... off + AO integral handling ... DIRECT + Integral Neglect Thresh ... 2.50e-11 + Primitive cutoff TCut ... 2.50e-12 + Energy convergence tolerance ... 2.50e-08 + Orbital gradient convergence ... 2.50e-04 + Max. number of iterations ... 75 + + +FINAL ORBITALS: + Active Orbitals ... natural + Internal Orbitals ... canonical + External Orbitals ... canonical + +------------------ +CAS-SCF ITERATIONS +------------------ + + +MACRO-ITERATION 1: + --- Inactive Energy E0 = -63.54670836 Eh +CI-ITERATION 0: + -75.907479011 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.907304489 0.000000000000 ( 0.00) + -75.898882335 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + + <<<<<<<<<<<<<<<<<>>>>>>>>>>>>>>>>> + +BLOCK 0 MULT= 3 NROOTS= 1 +ROOT 0: E= -75.9074790109 Eh + 0.99372 [ 34]: 22110 + 0.00295 [ 22]: 20112 + +BLOCK 1 MULT= 1 NROOTS= 2 +ROOT 0: E= -75.9073044885 Eh + 0.99329 [ 43]: 22110 + 0.00296 [ 27]: 20112 +ROOT 1: E= -75.8988823351 Eh 0.229 eV 1848.4 cm**-1 + 0.97930 [ 38]: 21210 + 0.01451 [ 44]: 22200 + 0.00361 [ 31]: 20220 + + <<<<<<<<<<<<<<<<<>>>>>>>>>>>>>>>>> + + E(CAS)= -75.905286211 Eh DE= 0.000000e+00 + --- Energy gap subspaces: Ext-Act = -1.076 Act-Int = -0.262 + N(occ)= 1.99774 1.74582 1.24995 0.99838 0.00810 + ||g|| = 2.064253e-02 Max(G)= 1.278314e-02 Rot=5,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.007875269 Max(X)(5,1) = 0.006355533 + --- SFit(Active Orbitals) + +MACRO-ITERATION 2: + --- Inactive Energy E0 = -63.54645166 Eh +CI-ITERATION 0: + -75.907533099 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.907382387 0.000000000000 ( 0.00) + -75.898963300 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.905352971 Eh DE= -6.676007e-05 + --- Energy gap subspaces: Ext-Act = -1.075 Act-Int = -0.263 + N(occ)= 1.99775 1.74583 1.24995 0.99836 0.00811 + ||g|| = 4.431500e-03 Max(G)= 2.847430e-03 Rot=5,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.002043261 Max(X)(5,1) = 0.001412550 + --- SFit(Active Orbitals) + +MACRO-ITERATION 3: + --- Inactive Energy E0 = -63.54549618 Eh +CI-ITERATION 0: + -75.907535202 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.907389726 0.000000000000 ( 0.00) + -75.898967211 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.905356835 Eh DE= -3.864017e-06 + --- Energy gap subspaces: Ext-Act = -1.075 Act-Int = -0.264 + N(occ)= 1.99775 1.74583 1.24995 0.99836 0.00811 + ||g|| = 1.057729e-03 Max(G)= 4.718728e-04 Rot=20,2 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.000426949 Max(X)(3,1) = 0.000330479 + --- SFit(Active Orbitals) + +MACRO-ITERATION 4: + --- Inactive Energy E0 = -63.54543682 Eh +CI-ITERATION 0: + -75.907534756 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.907389826 0.000000000000 ( 0.00) + -75.898968730 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.905357017 Eh DE= -1.813664e-07 + --- Energy gap subspaces: Ext-Act = -1.075 Act-Int = -0.264 + N(occ)= 1.99775 1.74583 1.24995 0.99836 0.00811 + ||g|| = 3.700458e-04 Max(G)= 1.366660e-04 Rot=20,0 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.000401405 Max(X)(3,1) = 0.000236860 + --- SFit(Active Orbitals) + +MACRO-ITERATION 5: + --- Inactive Energy E0 = -63.54521014 Eh +CI-ITERATION 0: + -75.907534510 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.907389729 0.000000000000 ( 0.00) + -75.898969500 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.905357062 Eh DE= -4.549173e-08 + --- Energy gap subspaces: Ext-Act = -1.075 Act-Int = -0.265 + N(occ)= 1.99775 1.74583 1.24995 0.99836 0.00811 + ||g|| = 2.031409e-04 Max(G)= 9.315549e-05 Rot=3,1 + ---- THE CAS-SCF GRADIENT HAS CONVERGED ---- + --- FINALIZING ORBITALS --- + ---- DOING ONE FINAL ITERATION FOR PRINTING ---- + --- Canonicalize Internal Space + --- Canonicalize External Space + +MACRO-ITERATION 6: + --- Inactive Energy E0 = -63.54521014 Eh + --- All densities will be recomputed +CI-ITERATION 0: + -75.907534510 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.907389729 0.000000000000 ( 0.00) + -75.898969499 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.905357062 Eh DE= 5.704237e-11 + --- Energy gap subspaces: Ext-Act = -1.075 Act-Int = -0.265 + N(occ)= 1.99775 1.74590 1.24995 0.99829 0.00811 + ||g|| = 2.031409e-04 Max(G)= 9.350847e-05 Rot=3,1 +-------------- +CASSCF RESULTS +-------------- + +Final CASSCF energy : -75.905357062 Eh -2065.4898 eV + + +--------------------------------------------- +CAS-SCF STATES FOR BLOCK 0 MULT= 3 NROOTS= 1 +--------------------------------------------- + +ROOT 0: E= -75.9075345103 Eh + 0.99433 [ 34]: 22110 + 0.00296 [ 22]: 20112 + + +--------------------------------------------- +CAS-SCF STATES FOR BLOCK 1 MULT= 1 NROOTS= 2 +--------------------------------------------- + +ROOT 0: E= -75.9073897288 Eh + 0.99401 [ 43]: 22110 + 0.00296 [ 27]: 20112 +ROOT 1: E= -75.8989694995 Eh 0.229 eV 1848.0 cm**-1 + 0.98374 [ 38]: 21210 + 0.01152 [ 44]: 22200 + + +----------------------------- +SA-CASSCF TRANSITION ENERGIES +------------------------------ + +LOWEST ROOT (ROOT 0 ,MULT 3) = -75.907534510 Eh -2065.549 eV + +STATE ROOT MULT DE/a.u. DE/eV DE/cm**-1 + 1: 0 1 0.000145 0.004 31.8 + 2: 1 1 0.008565 0.233 1879.8 + + +-------------- +DENSITY MATRIX +-------------- + + 0 1 2 3 4 + 0 1.997749 0.000000 0.000000 0.000000 -0.000000 + 1 0.000000 1.745902 0.000000 0.000000 -0.000000 + 2 0.000000 0.000000 1.249949 -0.000000 -0.000000 + 3 0.000000 0.000000 -0.000000 0.998290 -0.000000 + 4 -0.000000 -0.000000 -0.000000 -0.000000 0.008110 +Trace of the electron density: 6.000000 +Extracting Spin-Density from 2-RDM (MULT=3) ... done +Extracting Spin-Density from 2-RDM (MULT=1) ... done + +------------------- +SPIN-DENSITY MATRIX +------------------- + + 0 1 2 3 4 + 0 0.000039 -0.000051 -0.000000 0.000014 -0.002564 + 1 -0.000051 0.000432 -0.000000 0.013484 0.005855 + 2 -0.000000 -0.000000 0.499861 0.000000 -0.000000 + 3 0.000014 0.013484 0.000000 0.499624 0.000290 + 4 -0.002564 0.005855 -0.000000 0.000290 0.000044 +Trace of the spin density: 1.000000 + +----------------- +ENERGY COMPONENTS +----------------- + +One electron energy : -116.636950463 Eh -3173.8528 eV +Two electron energy : 34.528880318 Eh 939.5786 eV +Nuclear repulsion energy : 6.202713083 Eh 168.7844 eV + ---------------- + -75.905357062 + +Kinetic energy : 75.954874968 Eh 2066.8372 eV +Potential energy : -151.860232031 Eh -4132.3270 eV +Virial ratio : -1.999348062 + ---------------- + -75.905357062 + +Core energy : -63.545210142 Eh -1729.1531 eV + + +---------------------------- +LOEWDIN REDUCED ACTIVE MOs +---------------------------- + + 0 1 2 3 4 5 + -20.61710 -0.88506 -1.14957 -0.47023 -0.32829 -0.19582 + 2.00000 2.00000 1.99775 1.74590 1.24995 0.99829 + -------- -------- -------- -------- -------- -------- + 0 O s 99.3 4.1 71.9 0.0 0.0 0.1 + 0 O pz 0.0 0.0 0.0 0.0 92.4 0.0 + 0 O px 0.0 39.9 8.0 32.6 0.0 1.1 + 0 O py 0.0 21.8 4.7 58.7 0.0 0.2 + 1 H s 0.0 0.0 0.1 0.2 0.0 97.2 + 2 H s 0.1 30.0 5.0 0.0 0.0 0.9 + 2 H pz 0.0 0.0 0.0 0.0 7.6 0.0 + 2 H px 0.4 1.8 6.5 3.1 0.0 0.4 + 2 H py 0.2 1.0 3.7 5.3 0.0 0.1 + + 6 7 8 9 10 11 + 1.13432 0.05922 0.08538 0.17920 0.19122 0.21572 + 0.00811 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 O s 18.8 0.3 0.4 3.0 0.0 37.9 + 0 O pz 0.0 0.0 0.0 0.0 90.2 0.0 + 0 O px 34.0 0.8 0.2 43.0 0.0 5.0 + 0 O py 28.0 0.1 0.6 40.6 0.0 28.7 + 1 H s 0.1 11.5 85.8 0.8 0.0 0.7 + 1 H pz 0.0 0.0 0.0 0.0 6.0 0.0 + 1 H px 0.2 0.6 3.6 0.1 0.0 12.9 + 2 H s 3.3 83.1 8.2 3.9 0.0 9.3 + 2 H px 7.6 1.8 0.3 2.4 0.0 3.0 + + +------------------------------------------------------------- + Forming the transition density ... done in 0.0 sec +------------------------------------------------------------- +Memory for address arrays ... done +Make address arrays ... done +Memory for buffers ... done +Setting up spin-function prototypes ... (MAXOPEN=4) 2 4 6 done +Trivial cases - DOMO's ... done ( 0.0 MB) +Number of open shells ... 2 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Number of open shells ... 4 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Coupling container construction done +Memory for address arrays ... done +Make address arrays ... done +Memory for buffers ... done +Setting up spin-function prototypes ... (MAXOPEN=4) 0 2 4 6 done +Trivial cases - DOMO's ... done ( 0.0 MB) +Number of open shells ... 0 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Number of open shells ... 2 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Number of open shells ... 4 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Coupling container construction done + +-------------- +CASSCF TIMINGS +-------------- + +Total time ... 3.7 sec +Sum of individual times ... 3.2 sec ( 86.5%) + +Calculation of AO operators + F(Core) operator ... 0.1 sec ( 1.4%) + G(Act) operator ... 0.1 sec ( 1.5%) +Calculation of MO transformed quantities + J(MO) operators ... 1.5 sec ( 39.7%) + AO->MO one electron integrals ... 0.0 sec ( 0.0%) +Configuration interaction steps + CI-setup phase ... 0.2 sec ( 5.1%) + CI-solution phase ... 1.4 sec ( 37.7%) + Generation of densities ... 0.0 sec ( 0.2%) +Orbital improvement steps + Orbital gradient ... 0.0 sec ( 0.1%) + O(1) converger ... 0.0 sec ( 0.5%) +CPCM steps + Total CPCM time ... 0.0 sec ( 0.1%) +Properties ... 0.0 sec ( 0.2%) + SOC integral calculation ... 0.0 sec ( 0.0%) + SSC RMEs (incl. integrals) ... 0.0 sec ( 0.0%) + SOC RMEs ... 0.0 sec ( 0.0%) + +Maximum memory used throughout the entire CASSCF-calculation: 41.5 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +------------------------------------------------------------------------------ + ORCA PROPERTY INTEGRAL CALCULATIONS +------------------------------------------------------------------------------ + +GBWName ... ho-h_cas_aDZ_scanSA.gbw +Number of atoms ... 3 +Number of basis functions ... 47 +Max core memory ... 2000 MB + +Dipole integrals ... YES +Quadrupole integrals ... NO +Linear momentum integrals ... NO +Angular momentum integrals ... YES +Higher moments length integrals ... NO +Higher moments velocity integrals ... NO +Kinetic energy integrals ... NO +GIAO right hand sides ... NO +GIAO dipole derivative integrals ... NO +SOC integrals ... NO +EPR diamagnetic integrals (GIAO) ... NO +EPR gauge integrals ... NO +Field gradient integrals ... NO ( 0 nuclei) +Spin-dipole/Fermi contact integrals ... NO ( 0 nuclei) +Contact density integrals ... NO ( 0 nuclei) +Nucleus-orbit integrals ... NO ( 0 nuclei) +Geometric perturbations ... NO ( 3 nuclei) + +Choice of electric origin ... Center of mass +Position of electric origin ... ( -1.8692, -0.7465, -0.0080) +Choice of magnetic origin ... GIAO +Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) + +Calculating integrals ... Electric Dipole (Length) done ( 0.0 sec) +Calculating integrals ... Angular Momentum (ElOri) done ( 0.0 sec) + +Property integrals calculated in 0.0 sec + +Maximum memory used throughout the entire PROPINT-calculation: 3.7 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + ORCA-CASSCF +------------------------------------------------------------------------------- + +Setting up the integral package ... done + + +========================================== +CASSCF UV, CD spectra and dipole moments +========================================== +Calculating Transition_Moments ... + +-------------- +CASSCF TIMINGS +-------------- + +Total time ... 0.2 sec +Sum of individual times ... 0.2 sec ( 98.0%) + +Calculation of AO operators +Calculation of MO transformed quantities +Configuration interaction steps + CI-setup phase ... 0.2 sec ( 98.0%) +Orbital improvement steps + +Maximum memory used throughout the entire CASSCF-calculation: 39.8 MB + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -75.905357062236 +------------------------- -------------------- + + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) +Two-electron gradient (SHARK) ... done ( 0.0 sec) + +WARNING: THERE ARE 3 CONSTRAINED CARTESIAN COORDINATES + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 O : 0.058497006 0.043816892 0.000000000 + 2 H : -0.000304082 0.000150771 0.000000000 + 3 H : -0.058192923 -0.043967663 0.000000000 + +Difference to translation invariance: + : 0.0000000000 0.0000000000 0.0000000000 + +Difference to rotation invariance: + : -0.0000000000 0.0000000000 0.0000808523 + +Norm of the Cartesian gradient ... 0.1032545721 +RMS gradient ... 0.0344181907 +MAX gradient ... 0.0584970057 + +------- +TIMINGS +------- + +Total SCF gradient time .... 0.024 sec + +Densities .... 0.002 sec ( 7.7%) +One electron gradient .... 0.004 sec ( 17.7%) +Two electron gradient .... 0.017 sec ( 70.7%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 18.1 MB +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (2022 redundants) done +Validating the new internal coordinates .... (2022 redundants) done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 3 +Number of internal coordinates .... 3 +Current Energy .... -75.905357062 Eh +Current gradient norm .... 0.103254572 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.467 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.908096204 +Lowest eigenvalues of augmented Hessian: + -0.000131042 0.000406536 0.003491806 +Length of the computed step .... 0.461142339 +The final length of the internal step .... 0.310406619 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.1792133452 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0741568651 RMS(Int)= 0.1793321131 + Iter 5: RMS(Cart)= 0.0000000986 RMS(Int)= 0.0000002094 +Imposing constraints: + Iter 0: RMS(Cart)= 0.0000000045 RMS(Int)= 0.0000000003 +CONVERGED +done +Storing new coordinates .... done +The predicted energy change is .... -0.000060660 +Previously predicted energy change .... -0.000120745 +Actually observed energy change .... -0.000140846 +Ratio of predicted to observed change .... 1.166470625 +New trust radius .... 0.700000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0001408457 0.0000050000 NO + RMS gradient 0.0002493262 0.0001000000 NO + MAX gradient 0.0003360927 0.0003000000 NO + RMS step 0.1792133452 0.0020000000 NO + MAX step 0.3000000000 0.0040000000 NO + ........................................................ + Max(Bonds) 0.1588 Max(Angles) 4.57 + Max(Dihed) 0.00 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(H 1,O 0) 3.2329 -0.000336 0.1588 3.3917 + 2. B(H 2,O 0) 0.9000 -0.072929 -0.0000 0.9000 C + 3. A(H 1,O 0,H 2) 53.53 -0.000271 -4.57 48.97 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 0.149 %) +Internal coordinates : 0.000 s ( 0.008 %) +B/P matrices and projection : 0.000 s ( 0.058 %) +Hessian update/contruction : 0.001 s ( 0.985 %) +Making the step : 0.000 s ( 0.020 %) +Converting the step to Cartesian: 0.000 s ( 0.019 %) +Storing new data : 0.000 s ( 0.328 %) +Checking convergence : 0.000 s ( 0.006 %) +Final printing : 0.150 s (98.425 %) +Total time : 0.152 s + +Time for energy+gradient : 12.585 s +Time for complete geometry iter : 14.043 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 20 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + O -1.265955 -0.330040 -0.004254 + H 1.978117 -1.319670 -0.004254 + H -0.502729 0.146915 -0.004254 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 O 8.0000 0 15.999 -2.392309 -0.623686 -0.008039 + 1 H 1.0000 0 1.008 3.738099 -2.493815 -0.008039 + 2 H 1.0000 0 1.008 -0.950021 0.277629 -0.008039 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + H 1 0 0 3.391661931680 0.00000000 0.00000000 + H 1 2 0 0.899999999857 48.96682028 0.00000000 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + H 1 0 0 6.409312189722 0.00000000 0.00000000 + H 1 2 0 1.700753520258 48.96682028 0.00000000 + + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021, v3 2022-2024 +------------------------------------------------------------------------------ + + +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 3 +Number of basis functions ... 47 +Number of shells ... 25 +Maximum angular momentum ... 2 +Integral batch strategy ... SHARK/LIBINT Hybrid +RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) +Printlevel ... 1 +Contraction scheme used ... PARTIAL GENERAL contraction +Prescreening option ... SCHWARTZ + Thresh ... 2.500e-11 + Tcut ... 2.500e-12 + Tpresel ... 2.500e-12 +Coulomb Range Separation ... NOT USED +Exchange Range Separation ... NOT USED +Multipole approximations ... NOT USED +Finite Nucleus Model ... NOT USED +CABS basis ... NOT available +Auxiliary Coulomb fitting basis ... NOT available +Auxiliary J/K fitting basis ... NOT available +Auxiliary Correlation fitting basis ... NOT available +Auxiliary 'external' fitting basis ... NOT available + +Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 25 +Save PGC pre-screening integrals ... done ( 0.0 sec) Dimension = 25 +Calculate PGC overlap integrals ... done ( 0.0 sec) Dimension = 19 +Calculating pre-screening integrals (ORCA) ... done ( 0.1 sec) Dimension = 19 +Check shell pair data ... done ( 0.0 sec) +Shell pair information +Shell pair cut-off parameter TPreSel ... 2.5e-12 +Total number of shell pairs ... 325 +Shell pairs after pre-screening ... 320 +Total number of primitive shell pairs ... 505 +Primitive shell pairs kept ... 469 + la=0 lb=0: 136 shell pairs + la=1 lb=0: 107 shell pairs + la=1 lb=1: 28 shell pairs + la=2 lb=0: 32 shell pairs + la=2 lb=1: 14 shell pairs + la=2 lb=2: 3 shell pairs + +Calculating one electron integrals ... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 6.135600875814 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 2.873e-03 +Time for diagonalization ... 0.000 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.001 sec +Total time needed ... 0.005 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit +Diffuse basis detected: some atoms will have their outermost + angular grid increased by 1. + +Total number of grid points ... 13617 +Total number of batches ... 215 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4539 + +--------------------- +SHARK GRID GENERATION +--------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit +Diffuse basis detected: some atoms will have their outermost + angular grid increased by 1. +Steep s-basis detected: some atoms will have their radial + grid points doubled. + +Total number of grid points ... 20176 +Total number of batches ... 317 +Average number of points per batch ... 63 +Average number of grid points per atom ... 6725 +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 0.3 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 11.4 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +Occupation numbers will be reassigned to an Aufbau configuration + **** ENERGY FILE WAS UPDATED (ho-h_cas_aDZ_scanSA.en.tmp) **** +Finished Guess after 0.3 sec +Maximum memory used throughout the entire GUESS-calculation: 3.6 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + ORCA-CASSCF +------------------------------------------------------------------------------- + +Setting up the integral package ... Building the CAS space ... done (35 configurations for Mult=3) +Building the CAS space ... done (45 configurations for Mult=1) + +SYSTEM-SPECIFIC SETTINGS: +Number of active electrons ... 6 +Number of active orbitals ... 5 +Total number of electrons ... 10 +Total number of orbitals ... 41 + +Determined orbital ranges: + Internal 0 - 1 ( 2 orbitals) + Active 2 - 6 ( 5 orbitals) + External 7 - 40 ( 34 orbitals) +Number of rotation parameters ... 248 + +CI-STEP: +CI strategy ... General CI +Number of multiplicity blocks ... 2 +BLOCK 0 WEIGHT= 0.5000 + Multiplicity ... 3 + #(Configurations) ... 35 + #(CSFs) ... 45 + #(Roots) ... 1 + ROOT=0 WEIGHT= 0.500000 + +BLOCK 1 WEIGHT= 0.5000 + Multiplicity ... 1 + #(Configurations) ... 45 + #(CSFs) ... 50 + #(Roots) ... 2 + ROOT=0 WEIGHT= 0.250000 + ROOT=1 WEIGHT= 0.250000 + + PrintLevel ... 1 + N(GuessMat) ... 2048 + MaxDim(CI) ... 10 + MaxIter(CI) ... 64 + Energy Tolerance CI ... 2.50e-09 + Residual Tolerance CI ... 2.50e-09 + Shift(CI) ... 1.00e-04 + +INTEGRAL-TRANSFORMATION-STEP: + Algorithm ... EXACT + +ORBITAL-IMPROVEMENT-STEP: + Algorithm ... SuperCI(PT) + Default Parametrization ... CAYLEY + Act-Act rotations ... depends on algorithm used + + Note: SuperCI(PT) will ignore FreezeIE, FreezeAct and FreezeGrad. In general Default settings are encouraged. + In conjunction with ShiftUp, ShiftDn or GradScaling the performance of SuperCI(PT) is less optimal. + + MaxRot ... 2.00e-01 + Max. no of vectors (DIIS) ... 15 + DThresh (cut-off) metric ... 1.00e-06 + Switch step at gradient ... 3.00e-02 + Switch step at iteration ... 50 + Switch step to ... SuperCI(PT) + +SCF-SETTINGS: + Incremental ... on + RIJCOSX approximation ... off + RI-JK approximation ... off + AO integral handling ... DIRECT + Integral Neglect Thresh ... 2.50e-11 + Primitive cutoff TCut ... 2.50e-12 + Energy convergence tolerance ... 2.50e-08 + Orbital gradient convergence ... 2.50e-04 + Max. number of iterations ... 75 + + +FINAL ORBITALS: + Active Orbitals ... natural + Internal Orbitals ... canonical + External Orbitals ... canonical + +------------------ +CAS-SCF ITERATIONS +------------------ + + +MACRO-ITERATION 1: + --- Inactive Energy E0 = -63.57764808 Eh +CI-ITERATION 0: + -75.906226596 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.906119587 0.000000000000 ( 0.00) + -75.896923188 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + + <<<<<<<<<<<<<<<<<>>>>>>>>>>>>>>>>> + +BLOCK 0 MULT= 3 NROOTS= 1 +ROOT 0: E= -75.9062265965 Eh + 0.99424 [ 34]: 22110 + 0.00293 [ 22]: 20112 + +BLOCK 1 MULT= 1 NROOTS= 2 +ROOT 0: E= -75.9061195872 Eh + 0.99397 [ 43]: 22110 + 0.00293 [ 27]: 20112 +ROOT 1: E= -75.8969231876 Eh 0.250 eV 2018.4 cm**-1 + 0.98624 [ 38]: 21210 + 0.00896 [ 44]: 22200 + + <<<<<<<<<<<<<<<<<>>>>>>>>>>>>>>>>> + + E(CAS)= -75.903873992 Eh DE= 0.000000e+00 + --- Energy gap subspaces: Ext-Act = -1.083 Act-Int = -0.266 + N(occ)= 1.99778 1.74515 1.24995 0.99905 0.00807 + ||g|| = 1.455283e-01 Max(G)= 5.947543e-02 Rot=35,3 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.034067551 Max(X)(2,1) = -0.017147463 + --- SFit(Active Orbitals) + +MACRO-ITERATION 2: + --- Inactive Energy E0 = -63.59656102 Eh +CI-ITERATION 0: + -75.907460693 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.907365290 0.000000000000 ( 0.00) + -75.898247522 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.905133549 Eh DE= -1.259557e-03 + --- Energy gap subspaces: Ext-Act = -1.083 Act-Int = -0.245 + N(occ)= 1.99777 1.74518 1.24995 0.99904 0.00805 + ||g|| = 2.811691e-02 Max(G)= -1.317529e-02 Rot=21,3 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.035479400 Max(X)(2,1) = -0.032011926 + --- SFit(Active Orbitals) + +MACRO-ITERATION 3: + --- Inactive Energy E0 = -63.61185335 Eh +CI-ITERATION 0: + -75.907509620 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.907415015 0.000000000000 ( 0.00) + -75.898396994 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.905207812 Eh DE= -7.426280e-05 + --- Energy gap subspaces: Ext-Act = -1.084 Act-Int = -0.228 + N(occ)= 1.99775 1.74520 1.24995 0.99904 0.00806 + ||g|| = 2.025062e-02 Max(G)= -9.709320e-03 Rot=21,3 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.028734746 Max(X)(2,1) = -0.025538925 + --- SFit(Active Orbitals) + +MACRO-ITERATION 4: + --- Inactive Energy E0 = -63.68059149 Eh +CI-ITERATION 0: + -75.907583926 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.907491491 0.000000000000 ( 0.00) + -75.898908886 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.905392058 Eh DE= -1.842455e-04 + --- Energy gap subspaces: Ext-Act = -1.086 Act-Int = -0.155 + N(occ)= 1.99753 1.74538 1.24995 0.99907 0.00807 + ||g|| = 5.930268e-03 Max(G)= -2.631340e-03 Rot=3,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.014292513 Max(X)(2,1) = -0.013431328 + --- SFit(Active Orbitals) + +MACRO-ITERATION 5: + --- Inactive Energy E0 = -63.72493565 Eh +CI-ITERATION 0: + -75.907588836 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.907495893 0.000000000000 ( 0.00) + -75.899016027 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.905422398 Eh DE= -3.034048e-05 + --- Energy gap subspaces: Ext-Act = -1.087 Act-Int = -0.108 + N(occ)= 1.99729 1.74558 1.24995 0.99910 0.00809 + ||g|| = 4.629798e-03 Max(G)= 2.275608e-03 Rot=21,3 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.005882559 Max(X)(2,1) = -0.005339266 + --- SFit(Active Orbitals) + +MACRO-ITERATION 6: + --- Inactive Energy E0 = -63.74490513 Eh +CI-ITERATION 0: + -75.907587547 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.907494384 0.000000000000 ( 0.00) + -75.899037369 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.905426712 Eh DE= -4.313692e-06 + --- Energy gap subspaces: Ext-Act = -1.087 Act-Int = -0.087 + N(occ)= 1.99717 1.74567 1.24995 0.99911 0.00810 + ||g|| = 1.496354e-03 Max(G)= 5.224100e-04 Rot=21,3 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.003621149 Max(X)(2,1) = -0.002618391 + --- SFit(Active Orbitals) + +MACRO-ITERATION 7: + --- Inactive Energy E0 = -63.75719191 Eh +CI-ITERATION 0: + -75.907583969 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.907490941 0.000000000000 ( 0.00) + -75.899051592 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.905427618 Eh DE= -9.059318e-07 + --- Energy gap subspaces: Ext-Act = -1.087 Act-Int = -0.075 + N(occ)= 1.99712 1.74570 1.24995 0.99912 0.00810 + ||g|| = 1.402309e-03 Max(G)= 5.002572e-04 Rot=21,3 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.003445642 Max(X)(2,1) = -0.002113461 + --- SFit(Active Orbitals) + +MACRO-ITERATION 8: + --- Inactive Energy E0 = -63.75245061 Eh +CI-ITERATION 0: + -75.907584647 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.907491622 0.000000000000 ( 0.00) + -75.899047768 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.905427171 Eh DE= 4.464032e-07 + --- Energy gap subspaces: Ext-Act = -1.087 Act-Int = -0.080 + N(occ)= 1.99714 1.74569 1.24995 0.99912 0.00810 + ||g|| = 1.449068e-03 Max(G)= -4.995828e-04 Rot=6,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.003421743 Max(X)(2,1) = -0.002125021 + --- SFit(Active Orbitals) + +MACRO-ITERATION 9: + --- Inactive Energy E0 = -63.72515766 Eh +CI-ITERATION 0: + -75.907591629 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.907498750 0.000000000000 ( 0.00) + -75.899016297 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.905424576 Eh DE= 2.595463e-06 + --- Energy gap subspaces: Ext-Act = -1.086 Act-Int = -0.108 + N(occ)= 1.99721 1.74563 1.24995 0.99911 0.00810 + ||g|| = 1.151790e-03 Max(G)= 3.568590e-04 Rot=3,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.002997825 Max(X)(2,1) = -0.001610341 + --- SFit(Active Orbitals) + +MACRO-ITERATION 10: + --- Inactive Energy E0 = -63.66755834 Eh +CI-ITERATION 0: + -75.907609106 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.907516486 0.000000000000 ( 0.00) + -75.898945716 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.905420103 Eh DE= 4.472501e-06 + --- Energy gap subspaces: Ext-Act = -1.082 Act-Int = -0.169 + N(occ)= 1.99732 1.74551 1.24995 0.99911 0.00811 + ||g|| = 1.249460e-03 Max(G)= -3.892038e-04 Rot=6,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.002235110 Max(X)(26,6) = -0.000864440 + --- SFit(Active Orbitals) + +MACRO-ITERATION 11: + --- Inactive Energy E0 = -63.60671251 Eh +CI-ITERATION 0: + -75.907632799 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.907540373 0.000000000000 ( 0.00) + -75.898865209 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.905417795 Eh DE= 2.308254e-06 + --- Energy gap subspaces: Ext-Act = -1.077 Act-Int = -0.237 + N(occ)= 1.99744 1.74539 1.24995 0.99911 0.00811 + ||g|| = 9.132137e-04 Max(G)= -3.068157e-04 Rot=18,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.001089222 Max(X)(23,6) = -0.000432749 + --- SFit(Active Orbitals) + +MACRO-ITERATION 12: + --- Inactive Energy E0 = -63.57788949 Eh +CI-ITERATION 0: + -75.907642839 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.907550580 0.000000000000 ( 0.00) + -75.898833272 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.905417382 Eh DE= 4.126570e-07 + --- Energy gap subspaces: Ext-Act = -1.074 Act-Int = -0.270 + N(occ)= 1.99748 1.74534 1.24995 0.99910 0.00812 + ||g|| = 6.109129e-04 Max(G)= 1.700694e-04 Rot=21,3 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.000520190 Max(X)(2,1) = -0.000417748 + --- SFit(Active Orbitals) + +MACRO-ITERATION 13: + --- Inactive Energy E0 = -63.57174791 Eh +CI-ITERATION 0: + -75.907645673 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.907553441 0.000000000000 ( 0.00) + -75.898824749 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.905417384 Eh DE= -1.862972e-09 + --- Energy gap subspaces: Ext-Act = -1.073 Act-Int = -0.277 + N(occ)= 1.99749 1.74533 1.24995 0.99911 0.00813 + ||g|| = 2.257682e-04 Max(G)= -7.541619e-05 Rot=6,0 + ---- THE CAS-SCF ENERGY HAS CONVERGED ---- + ---- THE CAS-SCF GRADIENT HAS CONVERGED ---- + --- FINALIZING ORBITALS --- + ---- DOING ONE FINAL ITERATION FOR PRINTING ---- + --- Canonicalize Internal Space + --- Canonicalize External Space + +MACRO-ITERATION 14: + --- Inactive Energy E0 = -63.57174791 Eh + --- All densities will be recomputed +CI-ITERATION 0: + -75.907645673 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.907553441 0.000000000000 ( 0.00) + -75.898824749 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.905417384 Eh DE= -6.892265e-12 + --- Energy gap subspaces: Ext-Act = -1.074 Act-Int = -0.278 + N(occ)= 1.99777 1.74512 1.24995 0.99905 0.00812 + ||g|| = 2.257682e-04 Max(G)= 7.542640e-05 Rot=6,0 +-------------- +CASSCF RESULTS +-------------- + +Final CASSCF energy : -75.905417384 Eh -2065.4914 eV + + +--------------------------------------------- +CAS-SCF STATES FOR BLOCK 0 MULT= 3 NROOTS= 1 +--------------------------------------------- + +ROOT 0: E= -75.9076456732 Eh + 0.99465 [ 34]: 22110 + 0.00299 [ 22]: 20112 + + +--------------------------------------------- +CAS-SCF STATES FOR BLOCK 1 MULT= 1 NROOTS= 2 +--------------------------------------------- + +ROOT 0: E= -75.9075534415 Eh + 0.99446 [ 43]: 22110 + 0.00299 [ 27]: 20112 +ROOT 1: E= -75.8988247493 Eh 0.238 eV 1915.7 cm**-1 + 0.98977 [ 38]: 21210 + 0.00644 [ 44]: 22200 + + +----------------------------- +SA-CASSCF TRANSITION ENERGIES +------------------------------ + +LOWEST ROOT (ROOT 0 ,MULT 3) = -75.907645673 Eh -2065.552 eV + +STATE ROOT MULT DE/a.u. DE/eV DE/cm**-1 + 1: 0 1 0.000092 0.003 20.2 + 2: 1 1 0.008821 0.240 1936.0 + + +-------------- +DENSITY MATRIX +-------------- + + 0 1 2 3 4 + 0 1.997770 -0.000000 -0.000000 0.000000 0.000000 + 1 -0.000000 1.745119 -0.000000 0.000000 0.000000 + 2 -0.000000 -0.000000 1.249949 0.000000 0.000000 + 3 0.000000 0.000000 0.000000 0.999047 -0.000000 + 4 0.000000 0.000000 0.000000 -0.000000 0.008116 +Trace of the electron density: 6.000000 +Extracting Spin-Density from 2-RDM (MULT=3) ... done +Extracting Spin-Density from 2-RDM (MULT=1) ... done + +------------------- +SPIN-DENSITY MATRIX +------------------- + + 0 1 2 3 4 + 0 0.000039 -0.000051 0.000000 0.000030 -0.002548 + 1 -0.000051 0.000270 0.000000 0.010062 0.005813 + 2 0.000000 0.000000 0.499861 -0.000000 0.000000 + 3 0.000030 0.010062 -0.000000 0.499790 0.000212 + 4 -0.002548 0.005813 0.000000 0.000212 0.000041 +Trace of the spin density: 1.000000 + +----------------- +ENERGY COMPONENTS +----------------- + +One electron energy : -116.502388536 Eh -3170.1912 eV +Two electron energy : 34.461370276 Eh 937.7416 eV +Nuclear repulsion energy : 6.135600876 Eh 166.9582 eV + ---------------- + -75.905417384 + +Kinetic energy : 75.954542357 Eh 2066.8282 eV +Potential energy : -151.859959741 Eh -4132.3196 eV +Virial ratio : -1.999353232 + ---------------- + -75.905417384 + +Core energy : -63.571747906 Eh -1729.8752 eV + + +---------------------------- +LOEWDIN REDUCED ACTIVE MOs +---------------------------- + + 0 1 2 3 4 5 + -20.61688 -0.87845 -1.15620 -0.46992 -0.32823 -0.19730 + 2.00000 2.00000 1.99777 1.74512 1.24995 0.99905 + -------- -------- -------- -------- -------- -------- + 0 O s 99.3 3.8 72.3 0.0 0.0 0.0 + 0 O pz 0.0 0.0 0.0 0.0 92.4 0.0 + 0 O px 0.0 45.2 8.6 25.3 0.0 0.8 + 0 O py 0.0 17.0 3.5 66.1 0.0 0.1 + 1 H s 0.0 0.0 0.0 0.1 0.0 97.8 + 2 H s 0.1 29.8 5.2 0.0 0.0 0.8 + 2 H pz 0.0 0.0 0.0 0.0 7.6 0.0 + 2 H px 0.4 2.0 7.4 2.4 0.0 0.3 + 2 H py 0.2 0.8 2.9 6.0 0.0 0.1 + + 6 7 8 9 10 11 + 1.13280 0.05892 0.08579 0.17915 0.19159 0.21313 + 0.00812 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 O s 18.6 0.4 0.4 4.0 0.0 36.6 + 0 O pz 0.0 0.0 0.0 0.0 90.8 0.0 + 0 O px 28.3 0.8 0.1 50.9 0.0 2.5 + 0 O py 33.6 0.1 0.4 31.0 0.0 34.6 + 1 H s 0.1 12.5 85.1 0.8 0.0 0.5 + 1 H pz 0.0 0.0 0.0 0.0 5.3 0.0 + 1 H px 0.1 0.6 3.6 0.7 0.0 11.9 + 2 H s 3.3 82.4 9.1 4.1 0.0 9.0 + 2 H px 6.9 1.8 0.4 3.2 0.0 2.9 + + +------------------------------------------------------------- + Forming the transition density ... done in 0.0 sec +------------------------------------------------------------- +Memory for address arrays ... done +Make address arrays ... done +Memory for buffers ... done +Setting up spin-function prototypes ... (MAXOPEN=4) 2 4 6 done +Trivial cases - DOMO's ... done ( 0.0 MB) +Number of open shells ... 2 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Number of open shells ... 4 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Coupling container construction done +Memory for address arrays ... done +Make address arrays ... done +Memory for buffers ... done +Setting up spin-function prototypes ... (MAXOPEN=4) 0 2 4 6 done +Trivial cases - DOMO's ... done ( 0.0 MB) +Number of open shells ... 0 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Number of open shells ... 2 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Number of open shells ... 4 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Coupling container construction done + +-------------- +CASSCF TIMINGS +-------------- + +Total time ... 8.5 sec +Sum of individual times ... 7.9 sec ( 93.7%) + +Calculation of AO operators + F(Core) operator ... 0.1 sec ( 0.7%) + G(Act) operator ... 0.2 sec ( 1.9%) +Calculation of MO transformed quantities + J(MO) operators ... 3.6 sec ( 43.0%) + AO->MO one electron integrals ... 0.0 sec ( 0.0%) +Configuration interaction steps + CI-setup phase ... 0.2 sec ( 2.2%) + CI-solution phase ... 3.8 sec ( 44.6%) + Generation of densities ... 0.0 sec ( 0.3%) +Orbital improvement steps + Orbital gradient ... 0.0 sec ( 0.1%) + O(1) converger ... 0.1 sec ( 0.7%) +CPCM steps + Total CPCM time ... 0.0 sec ( 0.1%) +Properties ... 0.0 sec ( 0.1%) + SOC integral calculation ... 0.0 sec ( 0.0%) + SSC RMEs (incl. integrals) ... 0.0 sec ( 0.0%) + SOC RMEs ... 0.0 sec ( 0.0%) + +Maximum memory used throughout the entire CASSCF-calculation: 41.6 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +------------------------------------------------------------------------------ + ORCA PROPERTY INTEGRAL CALCULATIONS +------------------------------------------------------------------------------ + +GBWName ... ho-h_cas_aDZ_scanSA.gbw +Number of atoms ... 3 +Number of basis functions ... 47 +Max core memory ... 2000 MB + +Dipole integrals ... YES +Quadrupole integrals ... NO +Linear momentum integrals ... NO +Angular momentum integrals ... YES +Higher moments length integrals ... NO +Higher moments velocity integrals ... NO +Kinetic energy integrals ... NO +GIAO right hand sides ... NO +GIAO dipole derivative integrals ... NO +SOC integrals ... NO +EPR diamagnetic integrals (GIAO) ... NO +EPR gauge integrals ... NO +Field gradient integrals ... NO ( 0 nuclei) +Spin-dipole/Fermi contact integrals ... NO ( 0 nuclei) +Contact density integrals ... NO ( 0 nuclei) +Nucleus-orbit integrals ... NO ( 0 nuclei) +Geometric perturbations ... NO ( 3 nuclei) + +Choice of electric origin ... Center of mass +Position of electric origin ... ( -1.9686, -0.6779, -0.0080) +Choice of magnetic origin ... GIAO +Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) + +Calculating integrals ... Electric Dipole (Length) done ( 0.0 sec) +Calculating integrals ... Angular Momentum (ElOri) done ( 0.0 sec) + +Property integrals calculated in 0.0 sec + +Maximum memory used throughout the entire PROPINT-calculation: 3.7 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + ORCA-CASSCF +------------------------------------------------------------------------------- + +Setting up the integral package ... done + + +========================================== +CASSCF UV, CD spectra and dipole moments +========================================== +Calculating Transition_Moments ... + +-------------- +CASSCF TIMINGS +-------------- + +Total time ... 0.2 sec +Sum of individual times ... 0.2 sec ( 98.0%) + +Calculation of AO operators +Calculation of MO transformed quantities +Configuration interaction steps + CI-setup phase ... 0.2 sec ( 98.0%) +Orbital improvement steps + +Maximum memory used throughout the entire CASSCF-calculation: 39.9 MB + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -75.905417384270 +------------------------- -------------------- + + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) +Two-electron gradient (SHARK) ... done ( 0.0 sec) + +WARNING: THERE ARE 3 CONSTRAINED CARTESIAN COORDINATES + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 O : 0.062049206 0.038681057 0.000000000 + 2 H : -0.000204216 0.000096810 0.000000000 + 3 H : -0.061844990 -0.038777867 -0.000000000 + +Difference to translation invariance: + : 0.0000000000 -0.0000000000 0.0000000000 + +Difference to rotation invariance: + : -0.0000000000 0.0000000000 0.0000244942 + +Norm of the Cartesian gradient ... 0.1033194315 +RMS gradient ... 0.0344398105 +MAX gradient ... 0.0620492059 + +------- +TIMINGS +------- + +Total SCF gradient time .... 0.024 sec + +Densities .... 0.001 sec ( 6.0%) +One electron gradient .... 0.004 sec ( 17.7%) +Two electron gradient .... 0.017 sec ( 71.8%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 18.2 MB +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (2022 redundants) done +Validating the new internal coordinates .... (2022 redundants) done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 3 +Number of internal coordinates .... 3 +Current Energy .... -75.905417384 Eh +Current gradient norm .... 0.103319432 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.700 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.913287243 +Lowest eigenvalues of augmented Hessian: + -0.000080666 0.000298808 0.003358403 +Length of the computed step .... 0.445989047 +The final length of the internal step .... 0.313687919 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.1811078046 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0756467926 RMS(Int)= 0.1812503454 + Iter 5: RMS(Cart)= 0.0000002198 RMS(Int)= 0.0000004613 +Imposing constraints: + Iter 0: RMS(Cart)= 0.0000000017 RMS(Int)= 0.0000000001 +CONVERGED +done +Storing new coordinates .... done +The predicted energy change is .... -0.000037454 +Previously predicted energy change .... -0.000060660 +Actually observed energy change .... -0.000060322 +Ratio of predicted to observed change .... 0.994431620 +New trust radius .... 0.700000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0000603220 0.0000050000 NO + RMS gradient 0.0001683313 0.0001000000 NO + MAX gradient 0.0002240033 0.0003000000 YES + RMS step 0.1811078046 0.0020000000 NO + MAX step 0.3000000000 0.0040000000 NO + ........................................................ + Max(Bonds) 0.1588 Max(Angles) 5.25 + Max(Dihed) 0.00 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(H 1,O 0) 3.3917 -0.000224 0.1588 3.5504 + 2. B(H 2,O 0) 0.9000 -0.072995 0.0000 0.9000 C + 3. A(H 1,O 0,H 2) 48.97 -0.000187 -5.25 43.72 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 8.116 %) +Internal coordinates : 0.000 s ( 0.435 %) +B/P matrices and projection : 0.000 s ( 3.949 %) +Hessian update/contruction : 0.001 s (46.014 %) +Making the step : 0.000 s ( 1.014 %) +Converting the step to Cartesian: 0.000 s ( 1.087 %) +Storing new data : 0.000 s (17.935 %) +Checking convergence : 0.000 s ( 0.254 %) +Final printing : 0.001 s (21.051 %) +Total time : 0.003 s + +Time for energy+gradient : 17.307 s +Time for complete geometry iter : 18.617 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 21 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + O -1.328518 -0.280669 -0.004254 + H 2.059924 -1.340815 -0.004254 + H -0.521974 0.118688 -0.004254 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 O 8.0000 0 15.999 -2.510535 -0.530388 -0.008039 + 1 H 1.0000 0 1.008 3.892692 -2.533773 -0.008039 + 2 H 1.0000 0 1.008 -0.986388 0.224288 -0.008039 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + H 1 0 0 3.550415094212 0.00000000 0.00000000 + H 1 2 0 0.899999999663 43.71554062 0.00000000 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + H 1 0 0 6.709312189802 0.00000000 0.00000000 + H 1 2 0 1.700753519892 43.71554062 0.00000000 + + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021, v3 2022-2024 +------------------------------------------------------------------------------ + + +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 3 +Number of basis functions ... 47 +Number of shells ... 25 +Maximum angular momentum ... 2 +Integral batch strategy ... SHARK/LIBINT Hybrid +RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) +Printlevel ... 1 +Contraction scheme used ... PARTIAL GENERAL contraction +Prescreening option ... SCHWARTZ + Thresh ... 2.500e-11 + Tcut ... 2.500e-12 + Tpresel ... 2.500e-12 +Coulomb Range Separation ... NOT USED +Exchange Range Separation ... NOT USED +Multipole approximations ... NOT USED +Finite Nucleus Model ... NOT USED +CABS basis ... NOT available +Auxiliary Coulomb fitting basis ... NOT available +Auxiliary J/K fitting basis ... NOT available +Auxiliary Correlation fitting basis ... NOT available +Auxiliary 'external' fitting basis ... NOT available + +Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 25 +Save PGC pre-screening integrals ... done ( 0.0 sec) Dimension = 25 +Calculate PGC overlap integrals ... done ( 0.0 sec) Dimension = 19 +Calculating pre-screening integrals (ORCA) ... done ( 0.1 sec) Dimension = 19 +Check shell pair data ... done ( 0.0 sec) +Shell pair information +Shell pair cut-off parameter TPreSel ... 2.5e-12 +Total number of shell pairs ... 325 +Shell pairs after pre-screening ... 319 +Total number of primitive shell pairs ... 505 +Primitive shell pairs kept ... 466 + la=0 lb=0: 136 shell pairs + la=1 lb=0: 106 shell pairs + la=1 lb=1: 28 shell pairs + la=2 lb=0: 32 shell pairs + la=2 lb=1: 14 shell pairs + la=2 lb=2: 3 shell pairs + +Calculating one electron integrals ... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 6.074592664981 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 2.857e-03 +Time for diagonalization ... 0.000 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.001 sec +Total time needed ... 0.005 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit +Diffuse basis detected: some atoms will have their outermost + angular grid increased by 1. + +Total number of grid points ... 13620 +Total number of batches ... 215 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4540 + +--------------------- +SHARK GRID GENERATION +--------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit +Diffuse basis detected: some atoms will have their outermost + angular grid increased by 1. +Steep s-basis detected: some atoms will have their radial + grid points doubled. + +Total number of grid points ... 20185 +Total number of batches ... 317 +Average number of points per batch ... 63 +Average number of grid points per atom ... 6728 +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 0.2 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 11.4 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +Occupation numbers will be reassigned to an Aufbau configuration + **** ENERGY FILE WAS UPDATED (ho-h_cas_aDZ_scanSA.en.tmp) **** +Finished Guess after 0.3 sec +Maximum memory used throughout the entire GUESS-calculation: 3.6 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + ORCA-CASSCF +------------------------------------------------------------------------------- + +Setting up the integral package ... Building the CAS space ... done (35 configurations for Mult=3) +Building the CAS space ... done (45 configurations for Mult=1) + +SYSTEM-SPECIFIC SETTINGS: +Number of active electrons ... 6 +Number of active orbitals ... 5 +Total number of electrons ... 10 +Total number of orbitals ... 41 + +Determined orbital ranges: + Internal 0 - 1 ( 2 orbitals) + Active 2 - 6 ( 5 orbitals) + External 7 - 40 ( 34 orbitals) +Number of rotation parameters ... 248 + +CI-STEP: +CI strategy ... General CI +Number of multiplicity blocks ... 2 +BLOCK 0 WEIGHT= 0.5000 + Multiplicity ... 3 + #(Configurations) ... 35 + #(CSFs) ... 45 + #(Roots) ... 1 + ROOT=0 WEIGHT= 0.500000 + +BLOCK 1 WEIGHT= 0.5000 + Multiplicity ... 1 + #(Configurations) ... 45 + #(CSFs) ... 50 + #(Roots) ... 2 + ROOT=0 WEIGHT= 0.250000 + ROOT=1 WEIGHT= 0.250000 + + PrintLevel ... 1 + N(GuessMat) ... 2048 + MaxDim(CI) ... 10 + MaxIter(CI) ... 64 + Energy Tolerance CI ... 2.50e-09 + Residual Tolerance CI ... 2.50e-09 + Shift(CI) ... 1.00e-04 + +INTEGRAL-TRANSFORMATION-STEP: + Algorithm ... EXACT + +ORBITAL-IMPROVEMENT-STEP: + Algorithm ... SuperCI(PT) + Default Parametrization ... CAYLEY + Act-Act rotations ... depends on algorithm used + + Note: SuperCI(PT) will ignore FreezeIE, FreezeAct and FreezeGrad. In general Default settings are encouraged. + In conjunction with ShiftUp, ShiftDn or GradScaling the performance of SuperCI(PT) is less optimal. + + MaxRot ... 2.00e-01 + Max. no of vectors (DIIS) ... 15 + DThresh (cut-off) metric ... 1.00e-06 + Switch step at gradient ... 3.00e-02 + Switch step at iteration ... 50 + Switch step to ... SuperCI(PT) + +SCF-SETTINGS: + Incremental ... on + RIJCOSX approximation ... off + RI-JK approximation ... off + AO integral handling ... DIRECT + Integral Neglect Thresh ... 2.50e-11 + Primitive cutoff TCut ... 2.50e-12 + Energy convergence tolerance ... 2.50e-08 + Orbital gradient convergence ... 2.50e-04 + Max. number of iterations ... 75 + + +FINAL ORBITALS: + Active Orbitals ... natural + Internal Orbitals ... canonical + External Orbitals ... canonical + +------------------ +CAS-SCF ITERATIONS +------------------ + + +MACRO-ITERATION 1: + --- Inactive Energy E0 = -63.60002832 Eh +CI-ITERATION 0: + -75.905884312 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.905813994 0.000000000000 ( 0.00) + -75.896208658 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + + <<<<<<<<<<<<<<<<<>>>>>>>>>>>>>>>>> + +BLOCK 0 MULT= 3 NROOTS= 1 +ROOT 0: E= -75.9058843123 Eh + 0.99462 [ 34]: 22110 + 0.00295 [ 22]: 20112 + +BLOCK 1 MULT= 1 NROOTS= 2 +ROOT 0: E= -75.9058139939 Eh + 0.99447 [ 43]: 22110 + 0.00295 [ 27]: 20112 +ROOT 1: E= -75.8962086584 Eh 0.261 eV 2108.1 cm**-1 + 0.99125 [ 38]: 21210 + 0.00497 [ 44]: 22200 + + <<<<<<<<<<<<<<<<<>>>>>>>>>>>>>>>>> + + E(CAS)= -75.903447819 Eh DE= 0.000000e+00 + --- Energy gap subspaces: Ext-Act = -1.083 Act-Int = -0.280 + N(occ)= 1.99780 1.74470 1.24995 0.99948 0.00807 + ||g|| = 1.667700e-01 Max(G)= 6.790793e-02 Rot=35,3 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.038854179 Max(X)(3,1) = 0.019601213 + --- SFit(Active Orbitals) + +MACRO-ITERATION 2: + --- Inactive Energy E0 = -63.62121775 Eh +CI-ITERATION 0: + -75.907488290 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.907427139 0.000000000000 ( 0.00) + -75.897933509 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.905084307 Eh DE= -1.636488e-03 + --- Energy gap subspaces: Ext-Act = -1.083 Act-Int = -0.256 + N(occ)= 1.99779 1.74473 1.24995 0.99948 0.00805 + ||g|| = 3.212435e-02 Max(G)= 1.424336e-02 Rot=21,3 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.040890465 Max(X)(2,1) = 0.036902328 + --- SFit(Active Orbitals) + +MACRO-ITERATION 3: + --- Inactive Energy E0 = -63.63785013 Eh +CI-ITERATION 0: + -75.907549120 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.907488558 0.000000000000 ( 0.00) + -75.898122968 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.905177442 Eh DE= -9.313478e-05 + --- Energy gap subspaces: Ext-Act = -1.084 Act-Int = -0.237 + N(occ)= 1.99777 1.74474 1.24995 0.99948 0.00806 + ||g|| = 2.351763e-02 Max(G)= 1.068935e-02 Rot=21,3 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.033349109 Max(X)(2,1) = 0.029666177 + --- SFit(Active Orbitals) + +MACRO-ITERATION 4: + --- Inactive Energy E0 = -63.71678096 Eh +CI-ITERATION 0: + -75.907647624 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.907588738 0.000000000000 ( 0.00) + -75.898810815 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.905423700 Eh DE= -2.462584e-04 + --- Energy gap subspaces: Ext-Act = -1.086 Act-Int = -0.153 + N(occ)= 1.99749 1.74498 1.24995 0.99950 0.00807 + ||g|| = 6.859403e-03 Max(G)= 3.042736e-03 Rot=3,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.016258543 Max(X)(2,1) = 0.015264003 + --- SFit(Active Orbitals) + +MACRO-ITERATION 5: + --- Inactive Energy E0 = -63.76652791 Eh +CI-ITERATION 0: + -75.907654016 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.907594709 0.000000000000 ( 0.00) + -75.898953281 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.905464005 Eh DE= -4.030547e-05 + --- Energy gap subspaces: Ext-Act = -1.087 Act-Int = -0.101 + N(occ)= 1.99720 1.74524 1.24995 0.99952 0.00809 + ||g|| = 5.227643e-03 Max(G)= -2.466842e-03 Rot=21,3 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.006646487 Max(X)(2,1) = 0.006051888 + --- SFit(Active Orbitals) + +MACRO-ITERATION 6: + --- Inactive Energy E0 = -63.78922755 Eh +CI-ITERATION 0: + -75.907653216 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.907593734 0.000000000000 ( 0.00) + -75.898978646 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.905469703 Eh DE= -5.697803e-06 + --- Energy gap subspaces: Ext-Act = -1.087 Act-Int = -0.077 + N(occ)= 1.99705 1.74536 1.24995 0.99953 0.00811 + ||g|| = 1.655323e-03 Max(G)= -5.308403e-04 Rot=21,3 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.003918633 Max(X)(2,1) = 0.002814380 + --- SFit(Active Orbitals) + +MACRO-ITERATION 7: + --- Inactive Energy E0 = -63.80258387 Eh +CI-ITERATION 0: + -75.907649330 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.907589946 0.000000000000 ( 0.00) + -75.898994507 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.905470778 Eh DE= -1.075036e-06 + --- Energy gap subspaces: Ext-Act = -1.086 Act-Int = -0.063 + N(occ)= 1.99699 1.74541 1.24995 0.99954 0.00811 + ||g|| = 1.546806e-03 Max(G)= -5.372970e-04 Rot=3,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.003707696 Max(X)(2,1) = 0.002247272 + --- SFit(Active Orbitals) + +MACRO-ITERATION 8: + --- Inactive Energy E0 = -63.79907220 Eh +CI-ITERATION 0: + -75.907649764 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.907590384 0.000000000000 ( 0.00) + -75.898991771 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.905470421 Eh DE= 3.576734e-07 + --- Energy gap subspaces: Ext-Act = -1.086 Act-Int = -0.067 + N(occ)= 1.99700 1.74540 1.24995 0.99954 0.00811 + ||g|| = 1.588740e-03 Max(G)= 5.430950e-04 Rot=6,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.003692806 Max(X)(2,1) = 0.002259924 + --- SFit(Active Orbitals) + +MACRO-ITERATION 9: + --- Inactive Energy E0 = -63.77485966 Eh +CI-ITERATION 0: + -75.907655826 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.907596548 0.000000000000 ( 0.00) + -75.898963417 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.905467905 Eh DE= 2.516141e-06 + --- Energy gap subspaces: Ext-Act = -1.085 Act-Int = -0.092 + N(occ)= 1.99707 1.74534 1.24995 0.99953 0.00811 + ||g|| = 1.316291e-03 Max(G)= -4.128156e-04 Rot=3,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.003324835 Max(X)(2,1) = 0.001838460 + --- SFit(Active Orbitals) + +MACRO-ITERATION 10: + --- Inactive Energy E0 = -63.71380209 Eh +CI-ITERATION 0: + -75.907674212 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.907615147 0.000000000000 ( 0.00) + -75.898886313 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.905462471 Eh DE= 5.433673e-06 + --- Energy gap subspaces: Ext-Act = -1.082 Act-Int = -0.156 + N(occ)= 1.99720 1.74520 1.24995 0.99953 0.00811 + ||g|| = 1.411329e-03 Max(G)= 4.260536e-04 Rot=6,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.002542008 Max(X)(26,6) = -0.001012636 + --- SFit(Active Orbitals) + +MACRO-ITERATION 11: + --- Inactive Energy E0 = -63.64744777 Eh +CI-ITERATION 0: + -75.907699484 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.907640596 0.000000000000 ( 0.00) + -75.898798464 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.905459507 Eh DE= 2.964192e-06 + --- Energy gap subspaces: Ext-Act = -1.077 Act-Int = -0.229 + N(occ)= 1.99733 1.74507 1.24995 0.99953 0.00812 + ||g|| = 1.000162e-03 Max(G)= 3.423985e-04 Rot=18,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.001345562 Max(X)(23,6) = -0.000499043 + --- SFit(Active Orbitals) + +MACRO-ITERATION 12: + --- Inactive Energy E0 = -63.61049458 Eh +CI-ITERATION 0: + -75.907711921 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.907653189 0.000000000000 ( 0.00) + -75.898758307 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.905458834 Eh DE= 6.723110e-07 + --- Energy gap subspaces: Ext-Act = -1.073 Act-Int = -0.271 + N(occ)= 1.99739 1.74500 1.24995 0.99953 0.00813 + ||g|| = 7.788911e-04 Max(G)= -2.186720e-04 Rot=21,3 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.000801024 Max(X)(2,1) = 0.000698061 + --- SFit(Active Orbitals) + +MACRO-ITERATION 13: + --- Inactive Energy E0 = -63.60331482 Eh +CI-ITERATION 0: + -75.907715194 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.907656485 0.000000000000 ( 0.00) + -75.898748457 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.905458832 Eh DE= 1.874199e-09 + --- Energy gap subspaces: Ext-Act = -1.072 Act-Int = -0.280 + N(occ)= 1.99740 1.74499 1.24995 0.99953 0.00814 + ||g|| = 2.778858e-04 Max(G)= 9.117877e-05 Rot=6,0 + ---- THE CAS-SCF ENERGY HAS CONVERGED ---- + --- FINALIZING ORBITALS --- + ---- DOING ONE FINAL ITERATION FOR PRINTING ---- + --- Canonicalize Internal Space + --- Canonicalize External Space + +MACRO-ITERATION 14: + --- Inactive Energy E0 = -63.60331482 Eh + --- All densities will be recomputed +CI-ITERATION 0: + -75.907715194 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.907656485 0.000000000000 ( 0.00) + -75.898748457 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.905458833 Eh DE= -4.548895e-11 + --- Energy gap subspaces: Ext-Act = -1.073 Act-Int = -0.281 + N(occ)= 1.99778 1.74466 1.24995 0.99949 0.00812 + ||g|| = 2.778858e-04 Max(G)= -9.120406e-05 Rot=6,0 +-------------- +CASSCF RESULTS +-------------- + +Final CASSCF energy : -75.905458833 Eh -2065.4925 eV + + +--------------------------------------------- +CAS-SCF STATES FOR BLOCK 0 MULT= 3 NROOTS= 1 +--------------------------------------------- + +ROOT 0: E= -75.9077151943 Eh + 0.99483 [ 34]: 22110 + 0.00300 [ 22]: 20112 + + +--------------------------------------------- +CAS-SCF STATES FOR BLOCK 1 MULT= 1 NROOTS= 2 +--------------------------------------------- + +ROOT 0: E= -75.9076564848 Eh + 0.99473 [ 43]: 22110 + 0.00300 [ 27]: 20112 +ROOT 1: E= -75.8987484567 Eh 0.242 eV 1955.1 cm**-1 + 0.99335 [ 38]: 21210 + 0.00344 [ 44]: 22200 + + +----------------------------- +SA-CASSCF TRANSITION ENERGIES +------------------------------ + +LOWEST ROOT (ROOT 0 ,MULT 3) = -75.907715194 Eh -2065.554 eV + +STATE ROOT MULT DE/a.u. DE/eV DE/cm**-1 + 1: 0 1 0.000059 0.002 12.9 + 2: 1 1 0.008967 0.244 1968.0 + + +-------------- +DENSITY MATRIX +-------------- + + 0 1 2 3 4 + 0 1.997775 0.000000 -0.000000 0.000000 0.000000 + 1 0.000000 1.744660 0.000000 -0.000000 0.000000 + 2 -0.000000 0.000000 1.249950 -0.000000 -0.000000 + 3 0.000000 -0.000000 -0.000000 0.999492 0.000000 + 4 0.000000 0.000000 -0.000000 0.000000 0.008123 +Trace of the electron density: 6.000000 +Extracting Spin-Density from 2-RDM (MULT=3) ... done +Extracting Spin-Density from 2-RDM (MULT=1) ... done + +------------------- +SPIN-DENSITY MATRIX +------------------- + + 0 1 2 3 4 + 0 0.000039 0.000052 0.000000 -0.000038 0.002542 + 1 0.000052 0.000174 -0.000000 0.007331 0.005787 + 2 0.000000 -0.000000 0.499860 0.000000 0.000000 + 3 -0.000038 0.007331 0.000000 0.499889 0.000151 + 4 0.002542 0.005787 0.000000 0.000151 0.000039 +Trace of the spin density: 1.000000 + +----------------- +ENERGY COMPONENTS +----------------- + +One electron energy : -116.379672381 Eh -3166.8519 eV +Two electron energy : 34.399620883 Eh 936.0613 eV +Nuclear repulsion energy : 6.074592665 Eh 165.2981 eV + ---------------- + -75.905458833 + +Kinetic energy : 75.954220878 Eh 2066.8194 eV +Potential energy : -151.859679710 Eh -4132.3120 eV +Virial ratio : -1.999358007 + ---------------- + -75.905458833 + +Core energy : -63.603314824 Eh -1730.7342 eV + + +---------------------------- +LOEWDIN REDUCED ACTIVE MOs +---------------------------- + + 0 1 2 3 4 5 + -20.61682 -0.87668 -1.15795 -0.46976 -0.32821 -0.19857 + 2.00000 2.00000 1.99778 1.74466 1.24995 0.99949 + -------- -------- -------- -------- -------- -------- + 0 O s 99.3 3.7 72.4 0.0 0.0 0.0 + 0 O pz 0.0 0.0 0.0 0.0 92.4 0.0 + 0 O px 0.0 50.6 9.5 17.7 0.0 0.5 + 0 O py 0.0 11.9 2.5 73.8 0.0 0.1 + 1 H s 0.0 0.0 0.0 0.0 0.0 98.3 + 2 H s 0.1 29.7 5.3 0.0 0.0 0.7 + 2 H pz 0.0 0.0 0.0 0.0 7.6 0.0 + 2 H px 0.5 2.2 8.3 1.7 0.0 0.3 + 2 H py 0.1 0.6 2.0 6.7 0.0 0.1 + + 6 7 8 9 10 11 + 1.13152 0.05856 0.08607 0.17844 0.19204 0.21228 + 0.00812 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 O s 18.6 0.5 0.3 5.6 0.0 34.4 + 0 O pz 0.0 0.0 0.0 0.0 91.6 0.0 + 0 O px 22.3 0.8 0.1 58.7 0.0 0.8 + 0 O py 39.7 0.3 0.2 20.1 0.0 41.0 + 1 H s 0.1 13.3 84.5 0.6 0.0 0.3 + 1 H px 0.0 0.7 3.5 1.9 0.0 9.9 + 2 H s 3.3 81.7 10.0 4.7 0.0 8.7 + 2 H px 6.0 1.8 0.4 4.2 0.0 2.8 + 2 H py 5.5 0.5 0.0 1.8 0.0 1.1 + + +------------------------------------------------------------- + Forming the transition density ... done in 0.0 sec +------------------------------------------------------------- +Memory for address arrays ... done +Make address arrays ... done +Memory for buffers ... done +Setting up spin-function prototypes ... (MAXOPEN=4) 2 4 6 done +Trivial cases - DOMO's ... done ( 0.0 MB) +Number of open shells ... 2 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Number of open shells ... 4 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Coupling container construction done +Memory for address arrays ... done +Make address arrays ... done +Memory for buffers ... done +Setting up spin-function prototypes ... (MAXOPEN=4) 0 2 4 6 done +Trivial cases - DOMO's ... done ( 0.0 MB) +Number of open shells ... 0 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Number of open shells ... 2 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Number of open shells ... 4 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Coupling container construction done + +-------------- +CASSCF TIMINGS +-------------- + +Total time ... 7.8 sec +Sum of individual times ... 7.2 sec ( 92.4%) + +Calculation of AO operators + F(Core) operator ... 0.1 sec ( 1.2%) + G(Act) operator ... 0.2 sec ( 2.5%) +Calculation of MO transformed quantities + J(MO) operators ... 3.3 sec ( 42.9%) + AO->MO one electron integrals ... 0.0 sec ( 0.0%) +Configuration interaction steps + CI-setup phase ... 0.2 sec ( 2.3%) + CI-solution phase ... 3.2 sec ( 41.5%) + Generation of densities ... 0.0 sec ( 0.4%) +Orbital improvement steps + Orbital gradient ... 0.0 sec ( 0.1%) + O(1) converger ... 0.1 sec ( 1.0%) +CPCM steps + Total CPCM time ... 0.0 sec ( 0.3%) +Properties ... 0.0 sec ( 0.1%) + SOC integral calculation ... 0.0 sec ( 0.0%) + SSC RMEs (incl. integrals) ... 0.0 sec ( 0.0%) + SOC RMEs ... 0.0 sec ( 0.0%) + +Maximum memory used throughout the entire CASSCF-calculation: 41.6 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +------------------------------------------------------------------------------ + ORCA PROPERTY INTEGRAL CALCULATIONS +------------------------------------------------------------------------------ + +GBWName ... ho-h_cas_aDZ_scanSA.gbw +Number of atoms ... 3 +Number of basis functions ... 47 +Max core memory ... 2000 MB + +Dipole integrals ... YES +Quadrupole integrals ... NO +Linear momentum integrals ... NO +Angular momentum integrals ... YES +Higher moments length integrals ... NO +Higher moments velocity integrals ... NO +Kinetic energy integrals ... NO +GIAO right hand sides ... NO +GIAO dipole derivative integrals ... NO +SOC integrals ... NO +EPR diamagnetic integrals (GIAO) ... NO +EPR gauge integrals ... NO +Field gradient integrals ... NO ( 0 nuclei) +Spin-dipole/Fermi contact integrals ... NO ( 0 nuclei) +Contact density integrals ... NO ( 0 nuclei) +Nucleus-orbit integrals ... NO ( 0 nuclei) +Geometric perturbations ... NO ( 3 nuclei) + +Choice of electric origin ... Center of mass +Position of electric origin ... ( -2.0670, -0.6003, -0.0080) +Choice of magnetic origin ... GIAO +Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) + +Calculating integrals ... Electric Dipole (Length) done ( 0.0 sec) +Calculating integrals ... Angular Momentum (ElOri) done ( 0.0 sec) + +Property integrals calculated in 0.0 sec + +Maximum memory used throughout the entire PROPINT-calculation: 3.7 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + ORCA-CASSCF +------------------------------------------------------------------------------- + +Setting up the integral package ... done + + +========================================== +CASSCF UV, CD spectra and dipole moments +========================================== +Calculating Transition_Moments ... + +-------------- +CASSCF TIMINGS +-------------- + +Total time ... 0.2 sec +Sum of individual times ... 0.2 sec ( 98.0%) + +Calculation of AO operators +Calculation of MO transformed quantities +Configuration interaction steps + CI-setup phase ... 0.2 sec ( 98.0%) +Orbital improvement steps + +Maximum memory used throughout the entire CASSCF-calculation: 40.0 MB + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -75.905458832504 +------------------------- -------------------- + + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) +Two-electron gradient (SHARK) ... done ( 0.0 sec) + +WARNING: THERE ARE 3 CONSTRAINED CARTESIAN COORDINATES + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 O : 0.065577793 0.032389503 0.000000000 + 2 H : -0.000140861 0.000060173 0.000000000 + 3 H : -0.065436932 -0.032449676 -0.000000000 + +Difference to translation invariance: + : -0.0000000000 0.0000000000 0.0000000000 + +Difference to rotation invariance: + : -0.0000000000 0.0000000000 0.0000287025 + +Norm of the Cartesian gradient ... 0.1033659701 +RMS gradient ... 0.0344553234 +MAX gradient ... 0.0655777928 + +------- +TIMINGS +------- + +Total SCF gradient time .... 0.051 sec + +Densities .... 0.002 sec ( 3.8%) +One electron gradient .... 0.004 sec ( 8.4%) +Two electron gradient .... 0.031 sec ( 61.4%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 18.3 MB +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (2022 redundants) done +Validating the new internal coordinates .... (2022 redundants) done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 3 +Number of internal coordinates .... 3 +Current Energy .... -75.905458833 Eh +Current gradient norm .... 0.103365970 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.700 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.813126419 +Lowest eigenvalues of augmented Hessian: + -0.000084739 0.000155636 0.004643042 +Length of the computed step .... 0.715863014 +Warning: the length of the step is outside the trust region - taking restricted step instead +The input lambda is .... -0.000926 +The lambda equations have not converged! +Evaluating lambda by bisection method. + iter 5 best 0.001069 lambda -0.156176 + iter 10 best 0.026835 lambda -0.004809 + iter 15 best 0.746112 lambda -0.000078 + iter 20 best 0.682242 lambda -0.000093 + iter 25 best 0.700350 lambda -0.000088 + iter 30 best 0.700010 lambda -0.000088 + iter 35 best 0.700000 lambda -0.000088 + iter 40 best 0.700000 lambda -0.000088 + iter 45 best 0.700000 lambda -0.000088 +The output lambda is .... -0.000088 +The final length of the internal step .... 0.383815156 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.2215957837 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.1108132619 RMS(Int)= 0.2222654490 + Iter 5: RMS(Cart)= 0.0000597857 RMS(Int)= 0.0000900520 + Iter 10: RMS(Cart)= 0.0000000697 RMS(Int)= 0.0000001485 +Imposing constraints: + Iter 0: RMS(Cart)= 0.0000000062 RMS(Int)= 0.0000000014 +CONVERGED +done +Storing new coordinates .... done +The predicted energy change is .... 0.000004072 +Previously predicted energy change .... -0.000037454 +Actually observed energy change .... -0.000041448 +Ratio of predicted to observed change .... 1.106646919 +New trust radius .... 0.700000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0000414482 0.0000050000 NO + RMS gradient 0.0000979112 0.0001000000 YES + MAX gradient 0.0001528276 0.0003000000 YES + RMS step 0.2215957837 0.0020000000 NO + MAX step 0.3000000000 0.0040000000 NO + ........................................................ + Max(Bonds) 0.1588 Max(Angles) 13.72 + Max(Dihed) 0.00 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(H 1,O 0) 3.5504 -0.000153 0.1588 3.7092 + 2. B(H 2,O 0) 0.9000 -0.073039 -0.0000 0.9000 C + 3. A(H 1,O 0,H 2) 43.72 -0.000074 -13.72 30.00 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 5.735 %) +Internal coordinates : 0.000 s ( 0.292 %) +B/P matrices and projection : 0.000 s ( 3.013 %) +Hessian update/contruction : 0.001 s (32.783 %) +Making the step : 0.000 s ( 2.114 %) +Converting the step to Cartesian: 0.000 s ( 0.729 %) +Storing new data : 0.002 s (38.177 %) +Checking convergence : 0.000 s ( 0.656 %) +Final printing : 0.001 s (16.355 %) +Total time : 0.004 s + +Time for energy+gradient : 16.655 s +Time for complete geometry iter : 17.961 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 22 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + O -1.398426 -0.176284 -0.004254 + H 2.125321 -1.334361 -0.004254 + H -0.517463 0.007849 -0.004254 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 O 8.0000 0 15.999 -2.642641 -0.333128 -0.008039 + 1 H 1.0000 0 1.008 4.016274 -2.521577 -0.008039 + 2 H 1.0000 0 1.008 -0.977863 0.014833 -0.008039 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + H 1 0 0 3.709168257624 0.00000000 0.00000000 + H 1 2 0 0.900000000454 29.99872339 0.00000000 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + H 1 0 0 7.009312191544 0.00000000 0.00000000 + H 1 2 0 1.700753521388 29.99872339 0.00000000 + + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021, v3 2022-2024 +------------------------------------------------------------------------------ + + +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 3 +Number of basis functions ... 47 +Number of shells ... 25 +Maximum angular momentum ... 2 +Integral batch strategy ... SHARK/LIBINT Hybrid +RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) +Printlevel ... 1 +Contraction scheme used ... PARTIAL GENERAL contraction +Prescreening option ... SCHWARTZ + Thresh ... 2.500e-11 + Tcut ... 2.500e-12 + Tpresel ... 2.500e-12 +Coulomb Range Separation ... NOT USED +Exchange Range Separation ... NOT USED +Multipole approximations ... NOT USED +Finite Nucleus Model ... NOT USED +CABS basis ... NOT available +Auxiliary Coulomb fitting basis ... NOT available +Auxiliary J/K fitting basis ... NOT available +Auxiliary Correlation fitting basis ... NOT available +Auxiliary 'external' fitting basis ... NOT available + +Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 25 +Save PGC pre-screening integrals ... done ( 0.0 sec) Dimension = 25 +Calculate PGC overlap integrals ... done ( 0.0 sec) Dimension = 19 +Calculating pre-screening integrals (ORCA) ... done ( 0.1 sec) Dimension = 19 +Check shell pair data ... done ( 0.0 sec) +Shell pair information +Shell pair cut-off parameter TPreSel ... 2.5e-12 +Total number of shell pairs ... 325 +Shell pairs after pre-screening ... 318 +Total number of primitive shell pairs ... 505 +Primitive shell pairs kept ... 465 + la=0 lb=0: 136 shell pairs + la=1 lb=0: 105 shell pairs + la=1 lb=1: 28 shell pairs + la=2 lb=0: 32 shell pairs + la=2 lb=1: 14 shell pairs + la=2 lb=2: 3 shell pairs + +Calculating one electron integrals ... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 6.023665567004 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 2.787e-03 +Time for diagonalization ... 0.000 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.001 sec +Total time needed ... 0.005 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit +Diffuse basis detected: some atoms will have their outermost + angular grid increased by 1. + +Total number of grid points ... 13611 +Total number of batches ... 214 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4537 + +--------------------- +SHARK GRID GENERATION +--------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit +Diffuse basis detected: some atoms will have their outermost + angular grid increased by 1. +Steep s-basis detected: some atoms will have their radial + grid points doubled. + +Total number of grid points ... 20168 +Total number of batches ... 317 +Average number of points per batch ... 63 +Average number of grid points per atom ... 6723 +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 0.3 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 11.4 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +Occupation numbers will be reassigned to an Aufbau configuration + **** ENERGY FILE WAS UPDATED (ho-h_cas_aDZ_scanSA.en.tmp) **** +Finished Guess after 0.3 sec +Maximum memory used throughout the entire GUESS-calculation: 3.6 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + ORCA-CASSCF +------------------------------------------------------------------------------- + +Setting up the integral package ... Building the CAS space ... done (35 configurations for Mult=3) +Building the CAS space ... done (45 configurations for Mult=1) + +SYSTEM-SPECIFIC SETTINGS: +Number of active electrons ... 6 +Number of active orbitals ... 5 +Total number of electrons ... 10 +Total number of orbitals ... 41 + +Determined orbital ranges: + Internal 0 - 1 ( 2 orbitals) + Active 2 - 6 ( 5 orbitals) + External 7 - 40 ( 34 orbitals) +Number of rotation parameters ... 248 + +CI-STEP: +CI strategy ... General CI +Number of multiplicity blocks ... 2 +BLOCK 0 WEIGHT= 0.5000 + Multiplicity ... 3 + #(Configurations) ... 35 + #(CSFs) ... 45 + #(Roots) ... 1 + ROOT=0 WEIGHT= 0.500000 + +BLOCK 1 WEIGHT= 0.5000 + Multiplicity ... 1 + #(Configurations) ... 45 + #(CSFs) ... 50 + #(Roots) ... 2 + ROOT=0 WEIGHT= 0.250000 + ROOT=1 WEIGHT= 0.250000 + + PrintLevel ... 1 + N(GuessMat) ... 2048 + MaxDim(CI) ... 10 + MaxIter(CI) ... 64 + Energy Tolerance CI ... 2.50e-09 + Residual Tolerance CI ... 2.50e-09 + Shift(CI) ... 1.00e-04 + +INTEGRAL-TRANSFORMATION-STEP: + Algorithm ... EXACT + +ORBITAL-IMPROVEMENT-STEP: + Algorithm ... SuperCI(PT) + Default Parametrization ... CAYLEY + Act-Act rotations ... depends on algorithm used + + Note: SuperCI(PT) will ignore FreezeIE, FreezeAct and FreezeGrad. In general Default settings are encouraged. + In conjunction with ShiftUp, ShiftDn or GradScaling the performance of SuperCI(PT) is less optimal. + + MaxRot ... 2.00e-01 + Max. no of vectors (DIIS) ... 15 + DThresh (cut-off) metric ... 1.00e-06 + Switch step at gradient ... 3.00e-02 + Switch step at iteration ... 50 + Switch step to ... SuperCI(PT) + +SCF-SETTINGS: + Incremental ... on + RIJCOSX approximation ... off + RI-JK approximation ... off + AO integral handling ... DIRECT + Integral Neglect Thresh ... 2.50e-11 + Primitive cutoff TCut ... 2.50e-12 + Energy convergence tolerance ... 2.50e-08 + Orbital gradient convergence ... 2.50e-04 + Max. number of iterations ... 75 + + +FINAL ORBITALS: + Active Orbitals ... natural + Internal Orbitals ... canonical + External Orbitals ... canonical + +------------------ +CAS-SCF ITERATIONS +------------------ + + +MACRO-ITERATION 1: + --- Inactive Energy E0 = -63.60951399 Eh +CI-ITERATION 0: + -75.895892519 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.895847284 0.000000000000 ( 0.00) + -75.880393326 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + + <<<<<<<<<<<<<<<<<>>>>>>>>>>>>>>>>> + +BLOCK 0 MULT= 3 NROOTS= 1 +ROOT 0: E= -75.8958925187 Eh + 0.99486 [ 34]: 22110 + 0.00290 [ 22]: 20112 + +BLOCK 1 MULT= 1 NROOTS= 2 +ROOT 0: E= -75.8958472841 Eh + 0.99478 [ 43]: 22110 + 0.00290 [ 27]: 20112 +ROOT 1: E= -75.8803933257 Eh 0.421 eV 3391.8 cm**-1 + 0.99400 [ 38]: 21210 + 0.00263 [ 44]: 22200 + + <<<<<<<<<<<<<<<<<>>>>>>>>>>>>>>>>> + + E(CAS)= -75.892006412 Eh DE= 0.000000e+00 + --- Energy gap subspaces: Ext-Act = -1.088 Act-Int = -0.294 + N(occ)= 1.99776 1.74453 1.24995 0.99975 0.00801 + ||g|| = 4.339768e-01 Max(G)= 1.709443e-01 Rot=35,3 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.099271480 Max(X)(3,1) = -0.051439469 + --- SFit(Active Orbitals) + +MACRO-ITERATION 2: + --- Inactive Energy E0 = -63.66848482 Eh +CI-ITERATION 0: + -75.906583765 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.906542589 0.000000000000 ( 0.00) + -75.892232568 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.902985671 Eh DE= -1.097926e-02 + --- Energy gap subspaces: Ext-Act = -1.087 Act-Int = -0.230 + N(occ)= 1.99781 1.74452 1.24995 0.99977 0.00794 + ||g|| = 8.636624e-02 Max(G)= 3.183985e-02 Rot=21,3 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.103492709 Max(X)(2,1) = 0.093070000 + --- SFit(Active Orbitals) + +MACRO-ITERATION 3: + --- Inactive Energy E0 = -63.71498775 Eh +CI-ITERATION 0: + -75.907005866 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.906964905 0.000000000000 ( 0.00) + -75.893624667 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.903650326 Eh DE= -6.646548e-04 + --- Energy gap subspaces: Ext-Act = -1.088 Act-Int = -0.180 + N(occ)= 1.99770 1.74461 1.24995 0.99978 0.00796 + ||g|| = 6.233256e-02 Max(G)= 2.372564e-02 Rot=21,3 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.082507109 Max(X)(2,1) = 0.073102366 + --- SFit(Active Orbitals) + +MACRO-ITERATION 4: + --- Inactive Energy E0 = -63.92405765 Eh +CI-ITERATION 0: + -75.907578959 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.907538400 0.000000000000 ( 0.00) + -75.898470731 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.905291762 Eh DE= -1.641436e-03 + --- Energy gap subspaces: Ext-Act = -1.092 Act-Int = 0.029 + N(occ)= 1.99580 1.74640 1.24995 0.99983 0.00802 + ||g|| = 1.778892e-02 Max(G)= -7.896316e-03 Rot=3,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.037594162 Max(X)(2,1) = 0.035697578 + --- SFit(Active Orbitals) + +MACRO-ITERATION 5: + --- Inactive Energy E0 = -64.03315092 Eh +CI-ITERATION 0: + -75.907589224 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.907548251 0.000000000000 ( 0.00) + -75.899370492 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.905524298 Eh DE= -2.325353e-04 + --- Energy gap subspaces: Ext-Act = -1.093 Act-Int = 0.132 + N(occ)= 1.99393 1.74818 1.24995 0.99986 0.00808 + ||g|| = 1.286571e-02 Max(G)= -4.962060e-03 Rot=21,3 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.016821990 Max(X)(2,1) = 0.015059755 + --- SFit(Active Orbitals) + +MACRO-ITERATION 6: + --- Inactive Energy E0 = -64.08511762 Eh +CI-ITERATION 0: + -75.907597014 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.907555896 0.000000000000 ( 0.00) + -75.899498495 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.905562105 Eh DE= -3.780689e-05 + --- Energy gap subspaces: Ext-Act = -1.091 Act-Int = 0.179 + N(occ)= 1.99306 1.74899 1.24996 0.99987 0.00813 + ||g|| = 4.300594e-03 Max(G)= -1.476423e-03 Rot=21,3 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.010914215 Max(X)(2,1) = 0.006908640 + --- SFit(Active Orbitals) + +MACRO-ITERATION 7: + --- Inactive Energy E0 = -64.12048955 Eh +CI-ITERATION 0: + -75.907586467 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.907545373 0.000000000000 ( 0.00) + -75.899574603 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.905573227 Eh DE= -1.112284e-05 + --- Energy gap subspaces: Ext-Act = -1.090 Act-Int = 0.209 + N(occ)= 1.99269 1.74931 1.24996 0.99988 0.00816 + ||g|| = 4.805537e-03 Max(G)= -1.395551e-03 Rot=21,3 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.010851457 Max(X)(2,1) = 0.005403417 + --- SFit(Active Orbitals) + +MACRO-ITERATION 8: + --- Inactive Energy E0 = -64.08383181 Eh +CI-ITERATION 0: + -75.907595157 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.907554157 0.000000000000 ( 0.00) + -75.899490209 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.905558670 Eh DE= 1.455712e-05 + --- Energy gap subspaces: Ext-Act = -1.090 Act-Int = 0.178 + N(occ)= 1.99289 1.74913 1.24996 0.99988 0.00814 + ||g|| = 5.359957e-03 Max(G)= -2.480783e-03 Rot=6,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.009999399 Max(X)(2,1) = 0.004741875 + --- SFit(Active Orbitals) + +MACRO-ITERATION 9: + --- Inactive Energy E0 = -63.96261359 Eh +CI-ITERATION 0: + -75.907642756 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.907602260 0.000000000000 ( 0.00) + -75.899195375 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.905520787 Eh DE= 3.788354e-05 + --- Energy gap subspaces: Ext-Act = -1.089 Act-Int = 0.069 + N(occ)= 1.99351 1.74856 1.24995 0.99987 0.00811 + ||g|| = 3.986107e-03 Max(G)= -1.327515e-03 Rot=39,2 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.009699075 Max(X)(26,6) = -0.004548157 + --- SFit(Active Orbitals) + +MACRO-ITERATION 10: + --- Inactive Energy E0 = -63.93133563 Eh +CI-ITERATION 0: + -75.907656803 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.907616396 0.000000000000 ( 0.00) + -75.899125754 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.905513939 Eh DE= 6.847740e-06 + --- Energy gap subspaces: Ext-Act = -1.087 Act-Int = 0.040 + N(occ)= 1.99352 1.74854 1.24995 0.99988 0.00811 + ||g|| = 3.656438e-03 Max(G)= -1.179474e-03 Rot=35,3 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.008011963 Max(X)(26,6) = -0.003606287 + --- SFit(Active Orbitals) + +MACRO-ITERATION 11: + --- Inactive Energy E0 = -63.74280875 Eh +CI-ITERATION 0: + -75.907725945 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.907685992 0.000000000000 ( 0.00) + -75.898819096 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.905489244 Eh DE= 2.469448e-05 + --- Energy gap subspaces: Ext-Act = -1.076 Act-Int = -0.150 + N(occ)= 1.99428 1.74778 1.24995 0.99987 0.00812 + ||g|| = 2.498756e-03 Max(G)= -7.824840e-04 Rot=3,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.013097879 Max(X)(2,1) = -0.010159917 + --- SFit(Active Orbitals) + +MACRO-ITERATION 12: + --- Inactive Energy E0 = -63.70787888 Eh +CI-ITERATION 0: + -75.907738832 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.907698960 0.000000000000 ( 0.00) + -75.898787231 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.905490964 Eh DE= -1.719537e-06 + --- Energy gap subspaces: Ext-Act = -1.073 Act-Int = -0.188 + N(occ)= 1.99426 1.74780 1.24995 0.99987 0.00812 + ||g|| = 1.337486e-03 Max(G)= -4.228188e-04 Rot=18,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.004036199 Max(X)(2,1) = -0.001855620 + --- SFit(Active Orbitals) + +MACRO-ITERATION 13: + --- Inactive Energy E0 = -63.63505364 Eh +CI-ITERATION 0: + -75.907762181 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.907722620 0.000000000000 ( 0.00) + -75.898705699 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.905488170 Eh DE= 2.793715e-06 + --- Energy gap subspaces: Ext-Act = -1.067 Act-Int = -0.270 + N(occ)= 1.99441 1.74763 1.24995 0.99987 0.00814 + ||g|| = 1.081644e-03 Max(G)= -4.926455e-04 Rot=3,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.008303495 Max(X)(2,1) = -0.007085568 + --- SFit(Active Orbitals) + +MACRO-ITERATION 14: + --- Inactive Energy E0 = -63.60371556 Eh +CI-ITERATION 0: + -75.907773624 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.907734163 0.000000000000 ( 0.00) + -75.898676550 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.905489490 Eh DE= -1.319986e-06 + --- Energy gap subspaces: Ext-Act = -1.062 Act-Int = -0.307 + N(occ)= 1.99441 1.74762 1.24995 0.99987 0.00815 + ||g|| = 5.243304e-04 Max(G)= 1.353742e-04 Rot=17,0 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.001517733 Max(X)(2,1) = 0.001133360 + --- SFit(Active Orbitals) + +MACRO-ITERATION 15: + --- Inactive Energy E0 = -63.61121181 Eh +CI-ITERATION 0: + -75.907773327 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.907733826 0.000000000000 ( 0.00) + -75.898676835 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.905489329 Eh DE= 1.616385e-07 + --- Energy gap subspaces: Ext-Act = -1.062 Act-Int = -0.298 + N(occ)= 1.99435 1.74768 1.24995 0.99987 0.00815 + ||g|| = 4.339759e-04 Max(G)= 1.580057e-04 Rot=39,2 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.004740759 Max(X)(2,1) = 0.004153759 + --- SFit(Active Orbitals) + +MACRO-ITERATION 16: + --- Inactive Energy E0 = -63.61722572 Eh +CI-ITERATION 0: + -75.907774364 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.907734851 0.000000000000 ( 0.00) + -75.898674686 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.905489566 Eh DE= -2.374478e-07 + --- Energy gap subspaces: Ext-Act = -1.063 Act-Int = -0.291 + N(occ)= 1.99435 1.74768 1.24995 0.99987 0.00815 + ||g|| = 1.411561e-04 Max(G)= -4.213337e-05 Rot=39,2 + ---- THE CAS-SCF GRADIENT HAS CONVERGED ---- + --- FINALIZING ORBITALS --- + ---- DOING ONE FINAL ITERATION FOR PRINTING ---- + --- Canonicalize Internal Space + --- Canonicalize External Space + +MACRO-ITERATION 17: + --- Inactive Energy E0 = -63.61722572 Eh + --- All densities will be recomputed +CI-ITERATION 0: + -75.907774364 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.907734851 0.000000000000 ( 0.00) + -75.898674686 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.905489566 Eh DE= 2.842171e-14 + --- Energy gap subspaces: Ext-Act = -1.069 Act-Int = -0.301 + N(occ)= 1.99780 1.74429 1.24995 0.99982 0.00814 + ||g|| = 1.411561e-04 Max(G)= -5.259682e-05 Rot=39,2 +-------------- +CASSCF RESULTS +-------------- + +Final CASSCF energy : -75.905489566 Eh -2065.4934 eV + + +--------------------------------------------- +CAS-SCF STATES FOR BLOCK 0 MULT= 3 NROOTS= 1 +--------------------------------------------- + +ROOT 0: E= -75.9077743639 Eh + 0.99496 [ 34]: 22110 + 0.00303 [ 22]: 20112 + + +--------------------------------------------- +CAS-SCF STATES FOR BLOCK 1 MULT= 1 NROOTS= 2 +--------------------------------------------- + +ROOT 0: E= -75.9077348506 Eh + 0.99492 [ 43]: 22110 + 0.00303 [ 27]: 20112 +ROOT 1: E= -75.8986746861 Eh 0.247 eV 1988.5 cm**-1 + 0.99604 [ 38]: 21210 + + +----------------------------- +SA-CASSCF TRANSITION ENERGIES +------------------------------ + +LOWEST ROOT (ROOT 0 ,MULT 3) = -75.907774364 Eh -2065.556 eV + +STATE ROOT MULT DE/a.u. DE/eV DE/cm**-1 + 1: 0 1 0.000040 0.001 8.7 + 2: 1 1 0.009100 0.248 1997.1 + + +-------------- +DENSITY MATRIX +-------------- + + 0 1 2 3 4 + 0 1.997798 0.000000 -0.000000 0.000000 0.000000 + 1 0.000000 1.744291 -0.000000 0.000000 -0.000000 + 2 -0.000000 -0.000000 1.249950 -0.000000 0.000000 + 3 0.000000 0.000000 -0.000000 0.999824 0.000000 + 4 0.000000 -0.000000 0.000000 0.000000 0.008137 +Trace of the electron density: 6.000000 +Extracting Spin-Density from 2-RDM (MULT=3) ... done +Extracting Spin-Density from 2-RDM (MULT=1) ... done + +------------------- +SPIN-DENSITY MATRIX +------------------- + + 0 1 2 3 4 + 0 0.000039 -0.000053 0.000000 0.000030 -0.002568 + 1 -0.000053 0.000104 0.000000 0.004302 0.005791 + 2 0.000000 0.000000 0.499858 -0.000000 -0.000000 + 3 0.000030 0.004302 -0.000000 0.499962 0.000092 + 4 -0.002568 0.005791 -0.000000 0.000092 0.000037 +Trace of the spin density: 1.000000 + +----------------- +ENERGY COMPONENTS +----------------- + +One electron energy : -116.275574724 Eh -3164.0192 eV +Two electron energy : 34.346419591 Eh 934.6136 eV +Nuclear repulsion energy : 6.023665567 Eh 163.9123 eV + ---------------- + -75.905489566 + +Kinetic energy : 75.953934269 Eh 2066.8116 eV +Potential energy : -151.859423835 Eh -4132.3050 eV +Virial ratio : -1.999362183 + ---------------- + -75.905489566 + +Core energy : -63.617225717 Eh -1731.1127 eV + + +---------------------------- +LOEWDIN REDUCED ACTIVE MOs +---------------------------- + + 0 1 2 3 4 5 + -20.61659 -0.86669 -1.16794 -0.46956 -0.32813 -0.20180 + 2.00000 2.00000 1.99780 1.74429 1.24995 0.99982 + -------- -------- -------- -------- -------- -------- + 0 O s 99.3 3.1 72.9 0.0 0.0 0.0 + 0 O pz 0.0 0.0 0.0 0.0 92.4 0.0 + 0 O px 0.0 60.9 10.6 3.7 0.0 0.3 + 0 O py 0.0 2.4 0.5 87.9 0.0 0.1 + 1 H s 0.0 0.0 0.0 0.0 0.0 98.4 + 2 H s 0.1 29.4 5.6 0.0 0.0 0.7 + 2 H pz 0.0 0.0 0.0 0.0 7.6 0.0 + 2 H px 0.6 2.6 10.0 0.4 0.0 0.3 + 2 H py 0.0 0.1 0.4 8.0 0.0 0.1 + + 6 7 8 9 10 11 + 1.12851 0.05966 0.08530 0.17665 0.19254 0.21621 + 0.00814 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 O s 18.5 0.7 0.4 7.7 0.0 30.2 + 0 O pz 0.0 0.0 0.0 0.0 92.3 0.0 + 0 O px 8.8 0.4 0.1 70.3 0.0 4.9 + 0 O py 53.1 0.9 0.1 3.3 0.0 44.6 + 1 H s 0.0 15.4 82.6 0.5 0.0 0.3 + 1 H px 0.0 0.8 3.7 5.2 0.0 5.4 + 2 H s 3.3 79.9 11.9 4.9 0.0 9.2 + 2 H px 3.8 1.5 0.4 5.7 0.0 2.8 + 2 H py 8.0 0.1 0.0 0.4 0.0 1.0 + + +------------------------------------------------------------- + Forming the transition density ... done in 0.0 sec +------------------------------------------------------------- +Memory for address arrays ... done +Make address arrays ... done +Memory for buffers ... done +Setting up spin-function prototypes ... (MAXOPEN=4) 2 4 6 done +Trivial cases - DOMO's ... done ( 0.0 MB) +Number of open shells ... 2 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Number of open shells ... 4 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Coupling container construction done +Memory for address arrays ... done +Make address arrays ... done +Memory for buffers ... done +Setting up spin-function prototypes ... (MAXOPEN=4) 0 2 4 6 done +Trivial cases - DOMO's ... done ( 0.0 MB) +Number of open shells ... 0 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Number of open shells ... 2 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Number of open shells ... 4 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Coupling container construction done + +-------------- +CASSCF TIMINGS +-------------- + +Total time ... 15.1 sec +Sum of individual times ... 14.5 sec ( 95.8%) + +Calculation of AO operators + F(Core) operator ... 0.1 sec ( 0.6%) + G(Act) operator ... 5.2 sec ( 34.3%) +Calculation of MO transformed quantities + J(MO) operators ... 4.1 sec ( 27.2%) + AO->MO one electron integrals ... 0.0 sec ( 0.0%) +Configuration interaction steps + CI-setup phase ... 0.2 sec ( 1.3%) + CI-solution phase ... 4.7 sec ( 30.9%) + Generation of densities ... 0.0 sec ( 0.2%) +Orbital improvement steps + Orbital gradient ... 0.0 sec ( 0.1%) + O(1) converger ... 0.1 sec ( 0.9%) +CPCM steps + Total CPCM time ... 0.0 sec ( 0.1%) +Properties ... 0.0 sec ( 0.1%) + SOC integral calculation ... 0.0 sec ( 0.0%) + SSC RMEs (incl. integrals) ... 0.0 sec ( 0.0%) + SOC RMEs ... 0.0 sec ( 0.0%) + +Maximum memory used throughout the entire CASSCF-calculation: 41.7 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +------------------------------------------------------------------------------ + ORCA PROPERTY INTEGRAL CALCULATIONS +------------------------------------------------------------------------------ + +GBWName ... ho-h_cas_aDZ_scanSA.gbw +Number of atoms ... 3 +Number of basis functions ... 47 +Max core memory ... 2000 MB + +Dipole integrals ... YES +Quadrupole integrals ... NO +Linear momentum integrals ... NO +Angular momentum integrals ... YES +Higher moments length integrals ... NO +Higher moments velocity integrals ... NO +Kinetic energy integrals ... NO +GIAO right hand sides ... NO +GIAO dipole derivative integrals ... NO +SOC integrals ... NO +EPR diamagnetic integrals (GIAO) ... NO +EPR gauge integrals ... NO +Field gradient integrals ... NO ( 0 nuclei) +Spin-dipole/Fermi contact integrals ... NO ( 0 nuclei) +Contact density integrals ... NO ( 0 nuclei) +Nucleus-orbit integrals ... NO ( 0 nuclei) +Geometric perturbations ... NO ( 3 nuclei) + +Choice of electric origin ... Center of mass +Position of electric origin ... ( -2.1769, -0.4361, -0.0080) +Choice of magnetic origin ... GIAO +Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) + +Calculating integrals ... Electric Dipole (Length) done ( 0.0 sec) +Calculating integrals ... Angular Momentum (ElOri) done ( 0.0 sec) + +Property integrals calculated in 0.0 sec + +Maximum memory used throughout the entire PROPINT-calculation: 3.7 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + ORCA-CASSCF +------------------------------------------------------------------------------- + +Setting up the integral package ... done + + +========================================== +CASSCF UV, CD spectra and dipole moments +========================================== +Calculating Transition_Moments ... + +-------------- +CASSCF TIMINGS +-------------- + +Total time ... 0.3 sec +Sum of individual times ... 0.2 sec ( 91.9%) + +Calculation of AO operators +Calculation of MO transformed quantities +Configuration interaction steps + CI-setup phase ... 0.2 sec ( 91.9%) +Orbital improvement steps + +Maximum memory used throughout the entire CASSCF-calculation: 40.1 MB + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -75.905489566104 +------------------------- -------------------- + + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) +Two-electron gradient (SHARK) ... done ( 0.0 sec) + +WARNING: THERE ARE 3 CONSTRAINED CARTESIAN COORDINATES + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 O : 0.071652067 0.014901793 0.000000000 + 2 H : -0.000123665 0.000040305 0.000000000 + 3 H : -0.071528401 -0.014942098 0.000000000 + +Difference to translation invariance: + : 0.0000000000 -0.0000000000 0.0000000000 + +Difference to rotation invariance: + : -0.0000000000 0.0000000000 0.0000115972 + +Norm of the Cartesian gradient ... 0.1034199088 +RMS gradient ... 0.0344733029 +MAX gradient ... 0.0716520667 + +------- +TIMINGS +------- + +Total SCF gradient time .... 0.023 sec + +Densities .... 0.002 sec ( 7.2%) +One electron gradient .... 0.004 sec ( 18.1%) +Two electron gradient .... 0.016 sec ( 68.4%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 18.4 MB +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (2022 redundants) done +Validating the new internal coordinates .... (2022 redundants) done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 3 +Number of internal coordinates .... 3 +Current Energy .... -75.905489566 Eh +Current gradient norm .... 0.103419909 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.700 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.801149481 +Lowest eigenvalues of augmented Hessian: + -0.000094402 0.000168432 0.004639909 +Length of the computed step .... 0.747007028 +Warning: the length of the step is outside the trust region - taking restricted step instead +The input lambda is .... -0.000926 + iter: 5 x=-34592946840900757582459446851565600243266003616661504.000000 g= -0.000000 f(x)= -0.490000 +The lambda equations have not converged! +Evaluating lambda by bisection method. + iter 5 best 0.000837 lambda -0.156176 + iter 10 best 0.026084 lambda -0.004809 + iter 15 best 0.825916 lambda -0.000078 + iter 20 best 0.714316 lambda -0.000102 + iter 25 best 0.699546 lambda -0.000106 + iter 30 best 0.699999 lambda -0.000106 + iter 35 best 0.700000 lambda -0.000106 + iter 40 best 0.700000 lambda -0.000106 +The output lambda is .... -0.000106 +The final length of the internal step .... 0.395184559 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.2281599115 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.1228206336 RMS(Int)= 0.2292837372 + Iter 5: RMS(Cart)= 0.0001024703 RMS(Int)= 0.0001538021 + Iter 10: RMS(Cart)= 0.0000001952 RMS(Int)= 0.0000004058 +Imposing constraints: + Iter 0: RMS(Cart)= 0.0000000140 RMS(Int)= 0.0000000031 +CONVERGED +done +Storing new coordinates .... done +The predicted energy change is .... -0.000001329 +Previously predicted energy change .... 0.000004072 +Actually observed energy change .... -0.000030734 +Ratio of predicted to observed change .... 7.546726802 +New trust radius .... 0.466666667 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0000307336 0.0000050000 NO + RMS gradient 0.0000756259 0.0001000000 YES + MAX gradient 0.0001301853 0.0003000000 YES + RMS step 0.2281599115 0.0020000000 NO + MAX step 0.3000000000 0.0040000000 NO + ........................................................ + Max(Bonds) 0.1588 Max(Angles) 14.74 + Max(Dihed) 0.00 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(H 1,O 0) 3.7092 -0.000130 0.1588 3.8679 + 2. B(H 2,O 0) 0.9000 -0.073072 -0.0000 0.9000 C + 3. A(H 1,O 0,H 2) 30.00 0.000014 -14.74 15.26 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 4.711 %) +Internal coordinates : 0.000 s ( 0.235 %) +B/P matrices and projection : 0.000 s ( 1.681 %) +Hessian update/contruction : 0.004 s (70.016 %) +Making the step : 0.000 s ( 1.701 %) +Converting the step to Cartesian: 0.000 s ( 0.782 %) +Storing new data : 0.000 s ( 9.461 %) +Checking convergence : 0.000 s ( 0.156 %) +Final printing : 0.001 s (11.200 %) +Total time : 0.005 s + +Time for energy+gradient : 23.932 s +Time for complete geometry iter : 25.241 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 23 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + O -1.446563 -0.054576 -0.004254 + H 2.204755 -1.330779 -0.004254 + H -0.548761 -0.117440 -0.004254 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 O 8.0000 0 15.999 -2.733607 -0.103134 -0.008039 + 1 H 1.0000 0 1.008 4.166383 -2.514808 -0.008039 + 2 H 1.0000 0 1.008 -1.037008 -0.221930 -0.008039 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + H 1 0 0 3.867921419706 0.00000000 0.00000000 + H 1 2 0 0.899999998101 15.26013286 0.00000000 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + H 1 0 0 7.309312190771 0.00000000 0.00000000 + H 1 2 0 1.700753516941 15.26013286 0.00000000 + + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021, v3 2022-2024 +------------------------------------------------------------------------------ + + +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 3 +Number of basis functions ... 47 +Number of shells ... 25 +Maximum angular momentum ... 2 +Integral batch strategy ... SHARK/LIBINT Hybrid +RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) +Printlevel ... 1 +Contraction scheme used ... PARTIAL GENERAL contraction +Prescreening option ... SCHWARTZ + Thresh ... 2.500e-11 + Tcut ... 2.500e-12 + Tpresel ... 2.500e-12 +Coulomb Range Separation ... NOT USED +Exchange Range Separation ... NOT USED +Multipole approximations ... NOT USED +Finite Nucleus Model ... NOT USED +CABS basis ... NOT available +Auxiliary Coulomb fitting basis ... NOT available +Auxiliary J/K fitting basis ... NOT available +Auxiliary Correlation fitting basis ... NOT available +Auxiliary 'external' fitting basis ... NOT available + +Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 25 +Save PGC pre-screening integrals ... done ( 0.0 sec) Dimension = 25 +Calculate PGC overlap integrals ... done ( 0.0 sec) Dimension = 19 +Calculating pre-screening integrals (ORCA) ... done ( 0.1 sec) Dimension = 19 +Check shell pair data ... done ( 0.0 sec) +Shell pair information +Shell pair cut-off parameter TPreSel ... 2.5e-12 +Total number of shell pairs ... 325 +Shell pairs after pre-screening ... 316 +Total number of primitive shell pairs ... 505 +Primitive shell pairs kept ... 462 + la=0 lb=0: 134 shell pairs + la=1 lb=0: 105 shell pairs + la=1 lb=1: 28 shell pairs + la=2 lb=0: 32 shell pairs + la=2 lb=1: 14 shell pairs + la=2 lb=2: 3 shell pairs + +Calculating one electron integrals ... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 5.974156838544 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 2.705e-03 +Time for diagonalization ... 0.001 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.001 sec +Total time needed ... 0.005 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit +Diffuse basis detected: some atoms will have their outermost + angular grid increased by 1. + +Total number of grid points ... 13599 +Total number of batches ... 213 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4533 + +--------------------- +SHARK GRID GENERATION +--------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit +Diffuse basis detected: some atoms will have their outermost + angular grid increased by 1. +Steep s-basis detected: some atoms will have their radial + grid points doubled. + +Total number of grid points ... 20151 +Total number of batches ... 317 +Average number of points per batch ... 63 +Average number of grid points per atom ... 6717 +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 0.3 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 11.4 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +Occupation numbers will be reassigned to an Aufbau configuration + **** ENERGY FILE WAS UPDATED (ho-h_cas_aDZ_scanSA.en.tmp) **** +Finished Guess after 0.3 sec +Maximum memory used throughout the entire GUESS-calculation: 3.6 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + ORCA-CASSCF +------------------------------------------------------------------------------- + +Setting up the integral package ... Building the CAS space ... done (35 configurations for Mult=3) +Building the CAS space ... done (45 configurations for Mult=1) + +SYSTEM-SPECIFIC SETTINGS: +Number of active electrons ... 6 +Number of active orbitals ... 5 +Total number of electrons ... 10 +Total number of orbitals ... 41 + +Determined orbital ranges: + Internal 0 - 1 ( 2 orbitals) + Active 2 - 6 ( 5 orbitals) + External 7 - 40 ( 34 orbitals) +Number of rotation parameters ... 248 + +CI-STEP: +CI strategy ... General CI +Number of multiplicity blocks ... 2 +BLOCK 0 WEIGHT= 0.5000 + Multiplicity ... 3 + #(Configurations) ... 35 + #(CSFs) ... 45 + #(Roots) ... 1 + ROOT=0 WEIGHT= 0.500000 + +BLOCK 1 WEIGHT= 0.5000 + Multiplicity ... 1 + #(Configurations) ... 45 + #(CSFs) ... 50 + #(Roots) ... 2 + ROOT=0 WEIGHT= 0.250000 + ROOT=1 WEIGHT= 0.250000 + + PrintLevel ... 1 + N(GuessMat) ... 2048 + MaxDim(CI) ... 10 + MaxIter(CI) ... 64 + Energy Tolerance CI ... 2.50e-09 + Residual Tolerance CI ... 2.50e-09 + Shift(CI) ... 1.00e-04 + +INTEGRAL-TRANSFORMATION-STEP: + Algorithm ... EXACT + +ORBITAL-IMPROVEMENT-STEP: + Algorithm ... SuperCI(PT) + Default Parametrization ... CAYLEY + Act-Act rotations ... depends on algorithm used + + Note: SuperCI(PT) will ignore FreezeIE, FreezeAct and FreezeGrad. In general Default settings are encouraged. + In conjunction with ShiftUp, ShiftDn or GradScaling the performance of SuperCI(PT) is less optimal. + + MaxRot ... 2.00e-01 + Max. no of vectors (DIIS) ... 15 + DThresh (cut-off) metric ... 1.00e-06 + Switch step at gradient ... 3.00e-02 + Switch step at iteration ... 50 + Switch step to ... SuperCI(PT) + +SCF-SETTINGS: + Incremental ... on + RIJCOSX approximation ... off + RI-JK approximation ... off + AO integral handling ... DIRECT + Integral Neglect Thresh ... 2.50e-11 + Primitive cutoff TCut ... 2.50e-12 + Energy convergence tolerance ... 2.50e-08 + Orbital gradient convergence ... 2.50e-04 + Max. number of iterations ... 75 + + +FINAL ORBITALS: + Active Orbitals ... natural + Internal Orbitals ... canonical + External Orbitals ... canonical + +------------------ +CAS-SCF ITERATIONS +------------------ + + +MACRO-ITERATION 1: + --- Inactive Energy E0 = -63.61859034 Eh +CI-ITERATION 0: + -75.893726916 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.893693055 0.000000000000 ( 0.00) + -75.876990159 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + + <<<<<<<<<<<<<<<<<>>>>>>>>>>>>>>>>> + +BLOCK 0 MULT= 3 NROOTS= 1 +ROOT 0: E= -75.8937269163 Eh + 0.99504 [ 34]: 22110 + 0.00292 [ 22]: 20112 + +BLOCK 1 MULT= 1 NROOTS= 2 +ROOT 0: E= -75.8936930549 Eh + 0.99501 [ 43]: 22110 + 0.00292 [ 27]: 20112 +ROOT 1: E= -75.8769901588 Eh 0.455 eV 3665.9 cm**-1 + 0.99617 [ 38]: 21210 + + <<<<<<<<<<<<<<<<<>>>>>>>>>>>>>>>>> + + E(CAS)= -75.889534262 Eh DE= 0.000000e+00 + --- Energy gap subspaces: Ext-Act = -1.087 Act-Int = -0.316 + N(occ)= 1.99777 1.74435 1.24995 0.99993 0.00800 + ||g|| = 4.747160e-01 Max(G)= -1.860543e-01 Rot=35,3 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.108206096 Max(X)(3,1) = 0.056087841 + --- SFit(Active Orbitals) + +MACRO-ITERATION 2: + --- Inactive Energy E0 = -63.68237740 Eh +CI-ITERATION 0: + -75.906429805 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.906401215 0.000000000000 ( 0.00) + -75.890986473 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.902561825 Eh DE= -1.302756e-02 + --- Energy gap subspaces: Ext-Act = -1.086 Act-Int = -0.247 + N(occ)= 1.99784 1.74433 1.24995 0.99995 0.00793 + ||g|| = 9.450800e-02 Max(G)= -3.424821e-02 Rot=35,3 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.113282598 Max(X)(2,1) = 0.101943858 + --- SFit(Active Orbitals) + +MACRO-ITERATION 3: + --- Inactive Energy E0 = -63.73170650 Eh +CI-ITERATION 0: + -75.906926379 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.906898118 0.000000000000 ( 0.00) + -75.892594655 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.903336383 Eh DE= -7.745580e-04 + --- Energy gap subspaces: Ext-Act = -1.087 Act-Int = -0.193 + N(occ)= 1.99773 1.74442 1.24995 0.99995 0.00795 + ||g|| = 6.858753e-02 Max(G)= -2.318478e-02 Rot=35,3 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.090387787 Max(X)(2,1) = 0.080161683 + --- SFit(Active Orbitals) + +MACRO-ITERATION 4: + --- Inactive Energy E0 = -63.95711889 Eh +CI-ITERATION 0: + -75.907619577 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.907592187 0.000000000000 ( 0.00) + -75.898321588 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.905288232 Eh DE= -1.951850e-03 + --- Energy gap subspaces: Ext-Act = -1.091 Act-Int = 0.034 + N(occ)= 1.99554 1.74651 1.24995 0.99997 0.00802 + ||g|| = 1.929475e-02 Max(G)= 8.688318e-03 Rot=3,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.041019204 Max(X)(2,1) = 0.039005161 + --- SFit(Active Orbitals) + +MACRO-ITERATION 5: + --- Inactive Energy E0 = -64.07284223 Eh +CI-ITERATION 0: + -75.907631419 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.907603729 0.000000000000 ( 0.00) + -75.899396576 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.905565786 Eh DE= -2.775534e-04 + --- Energy gap subspaces: Ext-Act = -1.092 Act-Int = 0.143 + N(occ)= 1.99337 1.74860 1.24996 0.99999 0.00809 + ||g|| = 1.394979e-02 Max(G)= 4.553127e-03 Rot=21,3 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.018497601 Max(X)(2,1) = 0.016695899 + --- SFit(Active Orbitals) + +MACRO-ITERATION 6: + --- Inactive Energy E0 = -64.12899773 Eh +CI-ITERATION 0: + -75.907641463 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.907613582 0.000000000000 ( 0.00) + -75.899553346 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.905612463 Eh DE= -4.667776e-05 + --- Energy gap subspaces: Ext-Act = -1.090 Act-Int = 0.193 + N(occ)= 1.99233 1.74958 1.24996 1.00000 0.00814 + ||g|| = 4.675655e-03 Max(G)= 1.567717e-03 Rot=25,3 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.011722622 Max(X)(2,1) = 0.007514181 + --- SFit(Active Orbitals) + +MACRO-ITERATION 7: + --- Inactive Energy E0 = -64.16725983 Eh +CI-ITERATION 0: + -75.907630608 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.907602709 0.000000000000 ( 0.00) + -75.899637295 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.905625305 Eh DE= -1.284166e-05 + --- Energy gap subspaces: Ext-Act = -1.088 Act-Int = 0.226 + N(occ)= 1.99189 1.74998 1.24996 1.00000 0.00818 + ||g|| = 5.196652e-03 Max(G)= 1.501443e-03 Rot=6,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.011564954 Max(X)(2,1) = 0.005653271 + --- SFit(Active Orbitals) + +MACRO-ITERATION 8: + --- Inactive Energy E0 = -64.13123324 Eh +CI-ITERATION 0: + -75.907638747 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.907610918 0.000000000000 ( 0.00) + -75.899549150 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.905609391 Eh DE= 1.591439e-05 + --- Energy gap subspaces: Ext-Act = -1.088 Act-Int = 0.196 + N(occ)= 1.99209 1.74980 1.24996 1.00000 0.00816 + ||g|| = 5.820664e-03 Max(G)= 2.665330e-03 Rot=6,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.010666155 Max(X)(2,1) = 0.004922900 + --- SFit(Active Orbitals) + +MACRO-ITERATION 9: + --- Inactive Energy E0 = -64.00544703 Eh +CI-ITERATION 0: + -75.907688182 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.907660723 0.000000000000 ( 0.00) + -75.899230635 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.905566931 Eh DE= 4.245988e-05 + --- Energy gap subspaces: Ext-Act = -1.088 Act-Int = 0.084 + N(occ)= 1.99278 1.74915 1.24995 1.00000 0.00811 + ||g|| = 4.320872e-03 Max(G)= -1.449798e-03 Rot=39,2 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.010382965 Max(X)(26,6) = 0.004916588 + --- SFit(Active Orbitals) + +MACRO-ITERATION 10: + --- Inactive Energy E0 = -63.97517263 Eh +CI-ITERATION 0: + -75.907702563 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.907675174 0.000000000000 ( 0.00) + -75.899157310 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.905559403 Eh DE= 7.528236e-06 + --- Energy gap subspaces: Ext-Act = -1.086 Act-Int = 0.056 + N(occ)= 1.99277 1.74916 1.24995 1.00000 0.00811 + ||g|| = 4.010902e-03 Max(G)= 1.321225e-03 Rot=35,3 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.008741085 Max(X)(26,6) = 0.003983063 + --- SFit(Active Orbitals) + +MACRO-ITERATION 11: + --- Inactive Energy E0 = -63.78322798 Eh +CI-ITERATION 0: + -75.907772159 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.907745050 0.000000000000 ( 0.00) + -75.898838511 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.905531970 Eh DE= 2.743295e-05 + --- Energy gap subspaces: Ext-Act = -1.076 Act-Int = -0.136 + N(occ)= 1.99361 1.74832 1.24995 1.00000 0.00812 + ||g|| = 2.731021e-03 Max(G)= 8.438244e-04 Rot=3,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.014181987 Max(X)(2,1) = -0.010891711 + --- SFit(Active Orbitals) + +MACRO-ITERATION 12: + --- Inactive Energy E0 = -63.74271357 Eh +CI-ITERATION 0: + -75.907787763 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.907760725 0.000000000000 ( 0.00) + -75.898799083 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.905533833 Eh DE= -1.863725e-06 + --- Energy gap subspaces: Ext-Act = -1.071 Act-Int = -0.179 + N(occ)= 1.99355 1.74837 1.24995 1.00000 0.00813 + ||g|| = 1.355224e-03 Max(G)= -4.178523e-04 Rot=18,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.004032469 Max(X)(2,1) = -0.001571592 + --- SFit(Active Orbitals) + +MACRO-ITERATION 13: + --- Inactive Energy E0 = -63.65536922 Eh +CI-ITERATION 0: + -75.907813696 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.907786875 0.000000000000 ( 0.00) + -75.898703260 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.905529382 Eh DE= 4.451655e-06 + --- Energy gap subspaces: Ext-Act = -1.065 Act-Int = -0.278 + N(occ)= 1.99380 1.74811 1.24995 1.00000 0.00814 + ||g|| = 1.374010e-03 Max(G)= 6.428915e-04 Rot=3,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.010758130 Max(X)(2,1) = -0.009224455 + --- SFit(Active Orbitals) + +MACRO-ITERATION 14: + --- Inactive Energy E0 = -63.62178889 Eh +CI-ITERATION 0: + -75.907825366 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.907798601 0.000000000000 ( 0.00) + -75.898676420 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.905531438 Eh DE= -2.056577e-06 + --- Energy gap subspaces: Ext-Act = -1.060 Act-Int = -0.317 + N(occ)= 1.99380 1.74810 1.24995 1.00000 0.00815 + ||g|| = 7.431715e-04 Max(G)= 2.495711e-04 Rot=3,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.001154911 Max(X)(2,1) = 0.000551358 + --- SFit(Active Orbitals) + +MACRO-ITERATION 15: + --- Inactive Energy E0 = -63.62973647 Eh +CI-ITERATION 0: + -75.907825398 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.907798609 0.000000000000 ( 0.00) + -75.898675392 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.905531199 Eh DE= 2.388374e-07 + --- Energy gap subspaces: Ext-Act = -1.059 Act-Int = -0.308 + N(occ)= 1.99372 1.74818 1.24995 1.00000 0.00816 + ||g|| = 5.790398e-04 Max(G)= 2.142357e-04 Rot=39,2 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.006681994 Max(X)(2,1) = 0.005861947 + --- SFit(Active Orbitals) + +MACRO-ITERATION 16: + --- Inactive Energy E0 = -63.63836628 Eh +CI-ITERATION 0: + -75.907826899 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.907800103 0.000000000000 ( 0.00) + -75.898672707 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.905531652 Eh DE= -4.524436e-07 + --- Energy gap subspaces: Ext-Act = -1.061 Act-Int = -0.298 + N(occ)= 1.99371 1.74819 1.24995 1.00000 0.00816 + ||g|| = 2.111581e-04 Max(G)= 6.631063e-05 Rot=3,1 + ---- THE CAS-SCF GRADIENT HAS CONVERGED ---- + --- FINALIZING ORBITALS --- + ---- DOING ONE FINAL ITERATION FOR PRINTING ---- + --- Canonicalize Internal Space + --- Canonicalize External Space + +MACRO-ITERATION 17: + --- Inactive Energy E0 = -63.63836628 Eh + --- All densities will be recomputed +CI-ITERATION 0: + -75.907826899 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.907800103 0.000000000000 ( 0.00) + -75.898672707 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.905531652 Eh DE= 7.105427e-14 + --- Energy gap subspaces: Ext-Act = -1.068 Act-Int = -0.310 + N(occ)= 1.99781 1.74413 1.24995 0.99997 0.00814 + ||g|| = 2.111581e-04 Max(G)= 8.128743e-05 Rot=39,2 +-------------- +CASSCF RESULTS +-------------- + +Final CASSCF energy : -75.905531652 Eh -2065.4945 eV + + +--------------------------------------------- +CAS-SCF STATES FOR BLOCK 0 MULT= 3 NROOTS= 1 +--------------------------------------------- + +ROOT 0: E= -75.9078268987 Eh + 0.99501 [ 34]: 22110 + 0.00305 [ 22]: 20112 + + +--------------------------------------------- +CAS-SCF STATES FOR BLOCK 1 MULT= 1 NROOTS= 2 +--------------------------------------------- + +ROOT 0: E= -75.9078001033 Eh + 0.99501 [ 43]: 22110 + 0.00305 [ 27]: 20112 +ROOT 1: E= -75.8986727067 Eh 0.248 eV 2003.2 cm**-1 + 0.99722 [ 38]: 21210 + + +----------------------------- +SA-CASSCF TRANSITION ENERGIES +------------------------------ + +LOWEST ROOT (ROOT 0 ,MULT 3) = -75.907826899 Eh -2065.557 eV + +STATE ROOT MULT DE/a.u. DE/eV DE/cm**-1 + 1: 0 1 0.000027 0.001 5.9 + 2: 1 1 0.009154 0.249 2009.1 + + +-------------- +DENSITY MATRIX +-------------- + + 0 1 2 3 4 + 0 1.997809 -0.000000 0.000000 0.000000 0.000000 + 1 -0.000000 1.744129 0.000000 0.000000 0.000000 + 2 0.000000 0.000000 1.249950 0.000000 -0.000000 + 3 0.000000 0.000000 0.000000 0.999970 0.000000 + 4 0.000000 0.000000 -0.000000 0.000000 0.008143 +Trace of the electron density: 6.000000 +Extracting Spin-Density from 2-RDM (MULT=3) ... done +Extracting Spin-Density from 2-RDM (MULT=1) ... done + +------------------- +SPIN-DENSITY MATRIX +------------------- + + 0 1 2 3 4 + 0 0.000039 0.000053 -0.000000 -0.000011 0.002576 + 1 0.000053 0.000074 -0.000000 0.001796 0.005794 + 2 -0.000000 -0.000000 0.499858 0.000000 -0.000000 + 3 -0.000011 0.001796 0.000000 0.499993 0.000045 + 4 0.002576 0.005794 -0.000000 0.000045 0.000037 +Trace of the spin density: 1.000000 + +----------------- +ENERGY COMPONENTS +----------------- + +One electron energy : -116.175218097 Eh -3161.2884 eV +Two electron energy : 34.295529606 Eh 933.2288 eV +Nuclear repulsion energy : 5.974156839 Eh 162.5651 eV + ---------------- + -75.905531652 + +Kinetic energy : 75.953547256 Eh 2066.8011 eV +Potential energy : -151.859078908 Eh -4132.2956 eV +Virial ratio : -1.999367829 + ---------------- + -75.905531652 + +Core energy : -63.638366282 Eh -1731.6880 eV + + +---------------------------- +LOEWDIN REDUCED ACTIVE MOs +---------------------------- + + 0 1 2 3 4 5 + -20.61651 -0.86233 -1.17232 -0.46949 -0.32811 -0.20350 + 2.00000 2.00000 1.99781 1.74413 1.24995 0.99997 + -------- -------- -------- -------- -------- -------- + 0 O s 99.3 2.9 73.1 0.0 0.0 0.0 + 0 O pz 0.0 0.0 0.0 0.0 92.4 0.0 + 0 O px 0.0 63.3 10.6 0.5 0.0 0.2 + 0 O py 0.0 0.4 0.0 91.1 0.0 0.0 + 1 H s 0.0 0.0 0.0 0.0 0.0 98.7 + 2 H s 0.1 29.3 5.7 0.0 0.0 0.7 + 2 H pz 0.0 0.0 0.0 0.0 7.6 0.0 + 2 H px 0.6 2.7 10.4 0.0 0.0 0.3 + 2 H py 0.0 0.0 0.1 8.3 0.0 0.1 + + 6 7 8 9 10 11 + 1.12718 0.05936 0.08427 0.17396 0.19309 0.22395 + 0.00814 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 O s 18.4 1.0 0.5 8.2 0.0 27.8 + 0 O pz 0.0 0.0 0.0 0.0 93.0 0.0 + 0 O px 1.2 0.2 0.5 70.2 0.0 16.9 + 0 O py 60.7 1.6 0.1 0.5 0.0 35.1 + 1 H s 0.0 15.2 82.8 0.4 0.0 0.5 + 1 H px 0.0 1.0 3.5 7.6 0.0 2.0 + 2 H s 3.4 79.6 11.6 5.2 0.0 11.2 + 2 H px 1.9 1.1 0.2 6.4 0.0 3.6 + 2 H py 9.8 0.1 0.1 0.0 0.0 0.9 + + +------------------------------------------------------------- + Forming the transition density ... done in 0.0 sec +------------------------------------------------------------- +Memory for address arrays ... done +Make address arrays ... done +Memory for buffers ... done +Setting up spin-function prototypes ... (MAXOPEN=4) 2 4 6 done +Trivial cases - DOMO's ... done ( 0.0 MB) +Number of open shells ... 2 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Number of open shells ... 4 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Coupling container construction done +Memory for address arrays ... done +Make address arrays ... done +Memory for buffers ... done +Setting up spin-function prototypes ... (MAXOPEN=4) 0 2 4 6 done +Trivial cases - DOMO's ... done ( 0.0 MB) +Number of open shells ... 0 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Number of open shells ... 2 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Number of open shells ... 4 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Coupling container construction done + +-------------- +CASSCF TIMINGS +-------------- + +Total time ... 10.0 sec +Sum of individual times ... 9.4 sec ( 93.8%) + +Calculation of AO operators + F(Core) operator ... 0.1 sec ( 1.1%) + G(Act) operator ... 0.3 sec ( 2.9%) +Calculation of MO transformed quantities + J(MO) operators ... 4.5 sec ( 45.0%) + AO->MO one electron integrals ... 0.0 sec ( 0.0%) +Configuration interaction steps + CI-setup phase ... 0.2 sec ( 1.9%) + CI-solution phase ... 4.1 sec ( 41.2%) + Generation of densities ... 0.0 sec ( 0.3%) +Orbital improvement steps + Orbital gradient ... 0.0 sec ( 0.1%) + O(1) converger ... 0.1 sec ( 1.1%) +CPCM steps + Total CPCM time ... 0.0 sec ( 0.1%) +Properties ... 0.0 sec ( 0.1%) + SOC integral calculation ... 0.0 sec ( 0.0%) + SSC RMEs (incl. integrals) ... 0.0 sec ( 0.0%) + SOC RMEs ... 0.0 sec ( 0.0%) + +Maximum memory used throughout the entire CASSCF-calculation: 41.8 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +------------------------------------------------------------------------------ + ORCA PROPERTY INTEGRAL CALCULATIONS +------------------------------------------------------------------------------ + +GBWName ... ho-h_cas_aDZ_scanSA.gbw +Number of atoms ... 3 +Number of basis functions ... 47 +Max core memory ... 2000 MB + +Dipole integrals ... YES +Quadrupole integrals ... NO +Linear momentum integrals ... NO +Angular momentum integrals ... YES +Higher moments length integrals ... NO +Higher moments velocity integrals ... NO +Kinetic energy integrals ... NO +GIAO right hand sides ... NO +GIAO dipole derivative integrals ... NO +SOC integrals ... NO +EPR diamagnetic integrals (GIAO) ... NO +EPR gauge integrals ... NO +Field gradient integrals ... NO ( 0 nuclei) +Spin-dipole/Fermi contact integrals ... NO ( 0 nuclei) +Contact density integrals ... NO ( 0 nuclei) +Nucleus-orbit integrals ... NO ( 0 nuclei) +Geometric perturbations ... NO ( 3 nuclei) + +Choice of electric origin ... Center of mass +Position of electric origin ... ( -2.2526, -0.2447, -0.0080) +Choice of magnetic origin ... GIAO +Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) + +Calculating integrals ... Electric Dipole (Length) done ( 0.0 sec) +Calculating integrals ... Angular Momentum (ElOri) done ( 0.0 sec) + +Property integrals calculated in 0.0 sec + +Maximum memory used throughout the entire PROPINT-calculation: 3.7 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + ORCA-CASSCF +------------------------------------------------------------------------------- + +Setting up the integral package ... done + + +========================================== +CASSCF UV, CD spectra and dipole moments +========================================== +Calculating Transition_Moments ... + +-------------- +CASSCF TIMINGS +-------------- + +Total time ... 0.2 sec +Sum of individual times ... 0.2 sec ( 97.8%) + +Calculation of AO operators +Calculation of MO transformed quantities +Configuration interaction steps + CI-setup phase ... 0.2 sec ( 97.8%) +Orbital improvement steps + +Maximum memory used throughout the entire CASSCF-calculation: 40.2 MB + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -75.905531651862 +------------------------- -------------------- + + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) +Two-electron gradient (SHARK) ... done ( 0.0 sec) + +WARNING: THERE ARE 3 CONSTRAINED CARTESIAN COORDINATES + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 O : 0.073019219 -0.005162192 0.000000000 + 2 H : -0.000079184 0.000019676 0.000000000 + 3 H : -0.072940036 0.005142516 0.000000000 + +Difference to translation invariance: + : 0.0000000000 0.0000000000 0.0000000000 + +Difference to rotation invariance: + : -0.0000000000 0.0000000000 0.0000045602 + +Norm of the Cartesian gradient ... 0.1034657216 +RMS gradient ... 0.0344885739 +MAX gradient ... 0.0730192193 + +------- +TIMINGS +------- + +Total SCF gradient time .... 0.024 sec + +Densities .... 0.002 sec ( 7.0%) +One electron gradient .... 0.004 sec ( 17.6%) +Two electron gradient .... 0.016 sec ( 67.5%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 18.4 MB +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (2022 redundants) done +Validating the new internal coordinates .... (2022 redundants) done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 3 +Number of internal coordinates .... 3 +Current Energy .... -75.905531652 Eh +Current gradient norm .... 0.103465722 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.467 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.717220670 +Lowest eigenvalues of augmented Hessian: + -0.000097182 0.000102739 0.002162702 +Length of the computed step .... 0.971592350 +Warning: the length of the step is outside the trust region - taking restricted step instead +The input lambda is .... -0.000994 +The lambda equations have not converged! +Evaluating lambda by bisection method. + iter 5 best 0.000647 lambda -0.156244 + iter 10 best 0.020577 lambda -0.004877 + iter 15 best 0.654878 lambda -0.000147 + iter 20 best 0.465712 lambda -0.000209 + iter 25 best 0.466684 lambda -0.000208 + iter 30 best 0.466674 lambda -0.000208 + iter 35 best 0.466666 lambda -0.000208 + iter 40 best 0.466667 lambda -0.000208 +The output lambda is .... -0.000208 +The final length of the internal step .... 0.424264069 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.2449489743 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.1459471845 RMS(Int)= 0.2289346761 + Iter 5: RMS(Cart)= 0.3839333072 RMS(Int)= 0.6675863685 + RMS(Cart) increases - taking linear step, building new B-matrix and trying again + Initial RMS(Int)= 0.2449489743 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.1607022257 RMS(Int)= 0.2295656616 + RMS(Cart) increases - taking linear step, building new B-matrix and trying again + Initial RMS(Int)= 0.2449489743 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.1579104043 RMS(Int)= 0.2301695181 + Iter 5: RMS(Cart)= 0.4245289790 RMS(Int)= 0.7325101959 + RMS(Cart) increases - taking linear step, building new B-matrix and trying again + Initial RMS(Int)= 0.2449489743 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.1736112614 RMS(Int)= 0.2309473593 + RMS(Cart) increases - taking linear step, building new B-matrix and trying again + Initial RMS(Int)= 0.2449489743 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.1715891882 RMS(Int)= 0.2316541763 + Iter 5: RMS(Cart)= 0.4697467525 RMS(Int)= 0.8051107990 + RMS(Cart) increases - taking linear step, building new B-matrix and trying again + Initial RMS(Int)= 0.2449489743 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.1882848073 RMS(Int)= 0.2326074913 + RMS(Cart) increases - taking linear step, building new B-matrix and trying again + Initial RMS(Int)= 0.2449489743 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.1871583134 RMS(Int)= 0.2334365208 + Iter 5: RMS(Cart)= 0.5201184548 RMS(Int)= 0.8861797795 + RMS(Cart) increases - taking linear step, building new B-matrix and trying again + Initial RMS(Int)= 0.2449489743 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.2049078403 RMS(Int)= 0.2345988055 + RMS(Cart) increases - taking linear step, building new B-matrix and trying again + Initial RMS(Int)= 0.2449489743 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.2048059691 RMS(Int)= 0.2355707742 + Iter 5: RMS(Cart)= 0.5762339679 RMS(Int)= 0.9765653975 + RMS(Cart) increases - taking linear step, building new B-matrix and trying again + Initial RMS(Int)= 0.2449489743 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.2236797067 RMS(Int)= 0.2369804421 + RMS(Cart) increases - taking linear step, building new B-matrix and trying again + Initial RMS(Int)= 0.2449489743 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.2247339161 RMS(Int)= 0.2381169401 + Iter 5: RMS(Cart)= 0.6387421572 RMS(Int)= 1.0771629543 + RMS(Cart) increases - taking linear step, building new B-matrix and trying again + Initial RMS(Int)= 0.2449489743 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.2448136576 RMS(Int)= 0.2398169765 + RMS(Cart) increases - taking linear step, building new B-matrix and trying again + Initial RMS(Int)= 0.2449489743 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.2471565882 RMS(Int)= 0.2411393315 + Iter 5: RMS(Cart)= 0.7083494027 RMS(Int)= 1.1888970892 + RMS(Cart) increases - taking linear step, building new B-matrix and trying again + Initial RMS(Int)= 0.2449489743 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.2685351605 RMS(Int)= 0.2431763441 + RMS(Cart) increases - taking linear step, building new B-matrix and trying again + Initial RMS(Int)= 0.2449489743 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.2722986505 RMS(Int)= 0.2447038392 + Iter 5: RMS(Cart)= 0.7858144370 RMS(Int)= 1.3126931255 + RMS(Cart) increases - taking linear step, building new B-matrix and trying again + Initial RMS(Int)= 0.2449489743 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.2950784630 RMS(Int)= 0.2471262563 + RMS(Cart) increases - taking linear step, building new B-matrix and trying again + Initial RMS(Int)= 0.2449489743 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.3003904639 RMS(Int)= 0.2488735663 + Iter 5: RMS(Cart)= 0.8719378834 RMS(Int)= 1.4494341046 + RMS(Cart) increases - taking linear step, building new B-matrix and trying again + Initial RMS(Int)= 0.2449489743 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.3246808157 RMS(Int)= 0.2517287322 + RMS(Cart) increases - taking linear step, building new B-matrix and trying again + Initial RMS(Int)= 0.2449489743 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.3316608636 RMS(Int)= 0.2537025347 + Iter 5: RMS(Cart)= 0.9675445966 RMS(Int)= 1.5998999218 + RMS(Cart) increases - taking linear step, building new B-matrix and trying again + Initial RMS(Int)= 0.2449489743 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.3575737367 RMS(Int)= 0.2570325224 + RMS(Cart) increases - taking linear step, building new B-matrix and trying again + Initial RMS(Int)= 0.2449489743 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.3663266940 RMS(Int)= 0.2592274025 + Iter 5: RMS(Cart) increases - taking linear step, building new B-matrix and trying again +Not converged! We will rebuild the internal coordinates and try again. +Making redundant internal coordinates ... (2022 redundants).... done +New number of internal coordinates ... 5 +Reading the OPT-File .... done +Getting information on internals .... done +Making the new internal coordinates .... (2022 redundants) done +Validating the new internal coordinates .... (2022 redundants) done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 3 +Number of internal coordinates .... 5 +Current Energy .... -75.905531652 Eh +Current gradient norm .... 0.103465722 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.467 +Evaluating the initial hessian .... (read) +Using the updated Cartesian Hessian... done +Projecting the Hessian .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.993336461 +Lowest eigenvalues of augmented Hessian: + -0.000006598 0.000490085 2.435432931 1000.000000000 1000.000000000 +Length of the computed step .... 0.116023620 +The final length of the internal step .... 0.116023620 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0518873403 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0223414804 RMS(Int)= 0.0518877070 +Imposing constraints: + Iter 0: RMS(Cart)= 0.0000000621 RMS(Int)= 0.0000001123 +CONVERGED +done +Storing new coordinates .... done + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + RMS gradient 0.0000338847 0.0001000000 YES + MAX gradient 0.0000489389 0.0003000000 YES + RMS step 0.0518873403 0.0020000000 NO + MAX step 0.0821827583 0.0040000000 NO + ........................................................ + Max(Bonds) 0.0435 Max(Angles) 0.05 + Max(Dihed) 0.00 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(H 1,O 0) 3.8679 -0.023071 0.0433 3.9113 + 2. B(H 2,O 0) 0.9000 -0.051076 0.0000 0.9000 C + 3. B(H 2,H 1) 3.0090 0.022959 0.0435 3.0525 + 4. A(H 1,O 0,H 2) 15.26 -0.003658 0.05 15.31 + 5. A(O 0,H 2,H 1) 160.22 0.007408 -0.00 160.22 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 5.403 %) +Internal coordinates : 0.003 s (32.355 %) +B/P matrices and projection : 0.000 s ( 2.141 %) +Hessian update/contruction : 0.003 s (39.156 %) +Making the step : 0.000 s ( 1.373 %) +Converting the step to Cartesian: 0.001 s ( 6.411 %) +Storing new data : 0.000 s ( 5.693 %) +Checking convergence : 0.000 s ( 0.013 %) +Final printing : 0.001 s ( 7.406 %) +Total time : 0.008 s + +Time for energy+gradient : 18.845 s +Time for complete geometry iter : 20.153 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 24 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + O -1.460064 -0.049565 -0.004254 + H 2.231720 -1.341336 -0.004254 + H -0.562225 -0.111895 -0.004254 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 O 8.0000 0 15.999 -2.759120 -0.093664 -0.008039 + 1 H 1.0000 0 1.008 4.217340 -2.534757 -0.008039 + 2 H 1.0000 0 1.008 -1.062450 -0.211452 -0.008039 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + H 1 0 0 3.911257863427 0.00000000 0.00000000 + H 1 2 0 0.899999981787 15.31388288 0.00000000 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + H 1 0 0 7.391206201023 0.00000000 0.00000000 + H 1 2 0 1.700753486112 15.31388288 0.00000000 + + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021, v3 2022-2024 +------------------------------------------------------------------------------ + + +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 3 +Number of basis functions ... 47 +Number of shells ... 25 +Maximum angular momentum ... 2 +Integral batch strategy ... SHARK/LIBINT Hybrid +RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) +Printlevel ... 1 +Contraction scheme used ... PARTIAL GENERAL contraction +Prescreening option ... SCHWARTZ + Thresh ... 2.500e-11 + Tcut ... 2.500e-12 + Tpresel ... 2.500e-12 +Coulomb Range Separation ... NOT USED +Exchange Range Separation ... NOT USED +Multipole approximations ... NOT USED +Finite Nucleus Model ... NOT USED +CABS basis ... NOT available +Auxiliary Coulomb fitting basis ... NOT available +Auxiliary J/K fitting basis ... NOT available +Auxiliary Correlation fitting basis ... NOT available +Auxiliary 'external' fitting basis ... NOT available + +Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 25 +Save PGC pre-screening integrals ... done ( 0.0 sec) Dimension = 25 +Calculate PGC overlap integrals ... done ( 0.0 sec) Dimension = 19 +Calculating pre-screening integrals (ORCA) ... done ( 0.1 sec) Dimension = 19 +Check shell pair data ... done ( 0.0 sec) +Shell pair information +Shell pair cut-off parameter TPreSel ... 2.5e-12 +Total number of shell pairs ... 325 +Shell pairs after pre-screening ... 315 +Total number of primitive shell pairs ... 505 +Primitive shell pairs kept ... 461 + la=0 lb=0: 133 shell pairs + la=1 lb=0: 105 shell pairs + la=1 lb=1: 28 shell pairs + la=2 lb=0: 32 shell pairs + la=2 lb=1: 14 shell pairs + la=2 lb=2: 3 shell pairs + +Calculating one electron integrals ... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 5.959524435809 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 2.716e-03 +Time for diagonalization ... 0.001 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.001 sec +Total time needed ... 0.006 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit +Diffuse basis detected: some atoms will have their outermost + angular grid increased by 1. + +Total number of grid points ... 13599 +Total number of batches ... 213 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4533 + +--------------------- +SHARK GRID GENERATION +--------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit +Diffuse basis detected: some atoms will have their outermost + angular grid increased by 1. +Steep s-basis detected: some atoms will have their radial + grid points doubled. + +Total number of grid points ... 20151 +Total number of batches ... 317 +Average number of points per batch ... 63 +Average number of grid points per atom ... 6717 +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 0.2 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 11.4 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +Occupation numbers will be reassigned to an Aufbau configuration + **** ENERGY FILE WAS UPDATED (ho-h_cas_aDZ_scanSA.en.tmp) **** +Finished Guess after 0.3 sec +Maximum memory used throughout the entire GUESS-calculation: 3.6 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + ORCA-CASSCF +------------------------------------------------------------------------------- + +Setting up the integral package ... Building the CAS space ... done (35 configurations for Mult=3) +Building the CAS space ... done (45 configurations for Mult=1) + +SYSTEM-SPECIFIC SETTINGS: +Number of active electrons ... 6 +Number of active orbitals ... 5 +Total number of electrons ... 10 +Total number of orbitals ... 41 + +Determined orbital ranges: + Internal 0 - 1 ( 2 orbitals) + Active 2 - 6 ( 5 orbitals) + External 7 - 40 ( 34 orbitals) +Number of rotation parameters ... 248 + +CI-STEP: +CI strategy ... General CI +Number of multiplicity blocks ... 2 +BLOCK 0 WEIGHT= 0.5000 + Multiplicity ... 3 + #(Configurations) ... 35 + #(CSFs) ... 45 + #(Roots) ... 1 + ROOT=0 WEIGHT= 0.500000 + +BLOCK 1 WEIGHT= 0.5000 + Multiplicity ... 1 + #(Configurations) ... 45 + #(CSFs) ... 50 + #(Roots) ... 2 + ROOT=0 WEIGHT= 0.250000 + ROOT=1 WEIGHT= 0.250000 + + PrintLevel ... 1 + N(GuessMat) ... 2048 + MaxDim(CI) ... 10 + MaxIter(CI) ... 64 + Energy Tolerance CI ... 2.50e-09 + Residual Tolerance CI ... 2.50e-09 + Shift(CI) ... 1.00e-04 + +INTEGRAL-TRANSFORMATION-STEP: + Algorithm ... EXACT + +ORBITAL-IMPROVEMENT-STEP: + Algorithm ... SuperCI(PT) + Default Parametrization ... CAYLEY + Act-Act rotations ... depends on algorithm used + + Note: SuperCI(PT) will ignore FreezeIE, FreezeAct and FreezeGrad. In general Default settings are encouraged. + In conjunction with ShiftUp, ShiftDn or GradScaling the performance of SuperCI(PT) is less optimal. + + MaxRot ... 2.00e-01 + Max. no of vectors (DIIS) ... 15 + DThresh (cut-off) metric ... 1.00e-06 + Switch step at gradient ... 3.00e-02 + Switch step at iteration ... 50 + Switch step to ... SuperCI(PT) + +SCF-SETTINGS: + Incremental ... on + RIJCOSX approximation ... off + RI-JK approximation ... off + AO integral handling ... DIRECT + Integral Neglect Thresh ... 2.50e-11 + Primitive cutoff TCut ... 2.50e-12 + Energy convergence tolerance ... 2.50e-08 + Orbital gradient convergence ... 2.50e-04 + Max. number of iterations ... 75 + + +FINAL ORBITALS: + Active Orbitals ... natural + Internal Orbitals ... canonical + External Orbitals ... canonical + +------------------ +CAS-SCF ITERATIONS +------------------ + + +MACRO-ITERATION 1: + --- Inactive Energy E0 = -63.64577793 Eh +CI-ITERATION 0: + -75.907831807 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.907805184 0.000000000000 ( 0.00) + -75.898675334 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + + <<<<<<<<<<<<<<<<<>>>>>>>>>>>>>>>>> + +BLOCK 0 MULT= 3 NROOTS= 1 +ROOT 0: E= -75.9078318073 Eh + 0.99501 [ 34]: 22110 + 0.00305 [ 22]: 20112 + +BLOCK 1 MULT= 1 NROOTS= 2 +ROOT 0: E= -75.9078051838 Eh + 0.99501 [ 43]: 22110 + 0.00305 [ 27]: 20112 +ROOT 1: E= -75.8986753340 Eh 0.248 eV 2003.8 cm**-1 + 0.99723 [ 38]: 21210 + + <<<<<<<<<<<<<<<<<>>>>>>>>>>>>>>>>> + + E(CAS)= -75.905536033 Eh DE= 0.000000e+00 + --- Energy gap subspaces: Ext-Act = -1.068 Act-Int = -0.310 + N(occ)= 1.99781 1.74412 1.24995 0.99997 0.00814 + ||g|| = 2.896530e-03 Max(G)= 1.986337e-03 Rot=5,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.002656089 Max(X)(2,1) = -0.002245976 + --- SFit(Active Orbitals) + +MACRO-ITERATION 2: + --- Inactive Energy E0 = -63.64371362 Eh +CI-ITERATION 0: + -75.907832509 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.907808513 0.000000000000 ( 0.00) + -75.898676701 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.905537558 Eh DE= -1.524705e-06 + --- Energy gap subspaces: Ext-Act = -1.068 Act-Int = -0.313 + N(occ)= 1.99781 1.74412 1.24995 0.99997 0.00814 + ||g|| = 6.748884e-04 Max(G)= 3.815604e-04 Rot=5,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.000583273 Max(X)(26,6) = -0.000221101 + --- SFit(Active Orbitals) + +MACRO-ITERATION 3: + --- Inactive Energy E0 = -63.64389078 Eh +CI-ITERATION 0: + -75.907832597 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.907809044 0.000000000000 ( 0.00) + -75.898676340 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.905537644 Eh DE= -8.652401e-08 + --- Energy gap subspaces: Ext-Act = -1.068 Act-Int = -0.312 + N(occ)= 1.99781 1.74412 1.24995 0.99997 0.00814 + ||g|| = 2.356622e-04 Max(G)= 1.167934e-04 Rot=5,1 + ---- THE CAS-SCF GRADIENT HAS CONVERGED ---- + --- FINALIZING ORBITALS --- + ---- DOING ONE FINAL ITERATION FOR PRINTING ---- + --- Canonicalize Internal Space + --- Canonicalize External Space + +MACRO-ITERATION 4: + --- Inactive Energy E0 = -63.64389078 Eh + --- All densities will be recomputed +CI-ITERATION 0: + -75.907832597 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.907809044 0.000000000000 ( 0.00) + -75.898676340 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.905537644 Eh DE= -3.694822e-13 + --- Energy gap subspaces: Ext-Act = -1.068 Act-Int = -0.312 + N(occ)= 1.99781 1.74412 1.24995 0.99997 0.00814 + ||g|| = 2.356622e-04 Max(G)= 1.167998e-04 Rot=5,1 +-------------- +CASSCF RESULTS +-------------- + +Final CASSCF energy : -75.905537644 Eh -2065.4947 eV + + +--------------------------------------------- +CAS-SCF STATES FOR BLOCK 0 MULT= 3 NROOTS= 1 +--------------------------------------------- + +ROOT 0: E= -75.9078325966 Eh + 0.99501 [ 34]: 22110 + 0.00305 [ 22]: 20112 + + +--------------------------------------------- +CAS-SCF STATES FOR BLOCK 1 MULT= 1 NROOTS= 2 +--------------------------------------------- + +ROOT 0: E= -75.9078090438 Eh + 0.99501 [ 43]: 22110 + 0.00305 [ 27]: 20112 +ROOT 1: E= -75.8986763403 Eh 0.249 eV 2004.4 cm**-1 + 0.99725 [ 38]: 21210 + + +----------------------------- +SA-CASSCF TRANSITION ENERGIES +------------------------------ + +LOWEST ROOT (ROOT 0 ,MULT 3) = -75.907832597 Eh -2065.557 eV + +STATE ROOT MULT DE/a.u. DE/eV DE/cm**-1 + 1: 0 1 0.000024 0.001 5.2 + 2: 1 1 0.009156 0.249 2009.6 + + +-------------- +DENSITY MATRIX +-------------- + + 0 1 2 3 4 + 0 1.997808 0.000000 0.000000 -0.000000 0.000000 + 1 0.000000 1.744124 -0.000000 -0.000000 -0.000000 + 2 0.000000 -0.000000 1.249950 -0.000000 0.000000 + 3 -0.000000 -0.000000 -0.000000 0.999973 0.000000 + 4 0.000000 -0.000000 0.000000 0.000000 0.008145 +Trace of the electron density: 6.000000 +Extracting Spin-Density from 2-RDM (MULT=3) ... done +Extracting Spin-Density from 2-RDM (MULT=1) ... done + +------------------- +SPIN-DENSITY MATRIX +------------------- + + 0 1 2 3 4 + 0 0.000039 0.000053 -0.000000 0.000013 0.002583 + 1 0.000053 0.000073 0.000000 -0.001682 0.005797 + 2 -0.000000 0.000000 0.499857 0.000000 0.000000 + 3 0.000013 -0.001682 0.000000 0.499994 -0.000042 + 4 0.002583 0.005797 0.000000 -0.000042 0.000037 +Trace of the spin density: 1.000000 + +----------------- +ENERGY COMPONENTS +----------------- + +One electron energy : -116.146148574 Eh -3160.4974 eV +Two electron energy : 34.281086494 Eh 932.8358 eV +Nuclear repulsion energy : 5.959524436 Eh 162.1669 eV + ---------------- + -75.905537644 + +Kinetic energy : 75.953532556 Eh 2066.8007 eV +Potential energy : -151.859070200 Eh -4132.2954 eV +Virial ratio : -1.999368102 + ---------------- + -75.905537644 + +Core energy : -63.643890779 Eh -1731.8383 eV + + +---------------------------- +LOEWDIN REDUCED ACTIVE MOs +---------------------------- + + 0 1 2 3 4 5 + -20.61652 -0.86111 -1.17359 -0.46952 -0.32813 -0.20311 + 2.00000 2.00000 1.99781 1.74412 1.24995 0.99997 + -------- -------- -------- -------- -------- -------- + 0 O s 99.3 2.9 73.1 0.0 0.0 0.0 + 0 O pz 0.0 0.0 0.0 0.0 92.4 0.0 + 0 O px 0.0 63.4 10.5 0.5 0.0 0.2 + 0 O py 0.0 0.4 0.0 91.1 0.0 0.0 + 1 H s 0.0 0.0 0.0 0.0 0.0 98.8 + 2 H s 0.1 29.2 5.8 0.0 0.0 0.6 + 2 H pz 0.0 0.0 0.0 0.0 7.6 0.0 + 2 H px 0.6 2.7 10.4 0.0 0.0 0.3 + 2 H py 0.0 0.0 0.1 8.3 0.0 0.1 + + 6 7 8 9 10 11 + 1.12658 0.05887 0.08449 0.17337 0.19322 0.22394 + 0.00814 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 O s 18.4 1.0 0.5 8.2 0.0 27.9 + 0 O pz 0.0 0.0 0.0 0.0 93.3 0.0 + 0 O px 1.2 0.2 0.5 69.8 0.0 17.1 + 0 O py 60.7 1.6 0.1 0.5 0.0 35.1 + 1 H s 0.0 15.1 83.0 0.4 0.0 0.5 + 1 H px 0.0 1.0 3.4 7.6 0.0 1.9 + 2 H s 3.4 79.6 11.6 5.4 0.0 11.2 + 2 H px 1.9 1.1 0.2 6.6 0.0 3.7 + 2 H py 9.8 0.1 0.1 0.0 0.0 0.9 + + +------------------------------------------------------------- + Forming the transition density ... done in 0.0 sec +------------------------------------------------------------- +Memory for address arrays ... done +Make address arrays ... done +Memory for buffers ... done +Setting up spin-function prototypes ... (MAXOPEN=4) 2 4 6 done +Trivial cases - DOMO's ... done ( 0.0 MB) +Number of open shells ... 2 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Number of open shells ... 4 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Coupling container construction done +Memory for address arrays ... done +Make address arrays ... done +Memory for buffers ... done +Setting up spin-function prototypes ... (MAXOPEN=4) 0 2 4 6 done +Trivial cases - DOMO's ... done ( 0.0 MB) +Number of open shells ... 0 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Number of open shells ... 2 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Number of open shells ... 4 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Coupling container construction done + +-------------- +CASSCF TIMINGS +-------------- + +Total time ... 2.7 sec +Sum of individual times ... 2.2 sec ( 81.8%) + +Calculation of AO operators + F(Core) operator ... 0.0 sec ( 1.7%) + G(Act) operator ... 0.0 sec ( 0.7%) +Calculation of MO transformed quantities + J(MO) operators ... 1.0 sec ( 36.2%) + AO->MO one electron integrals ... 0.0 sec ( 0.0%) +Configuration interaction steps + CI-setup phase ... 0.2 sec ( 6.8%) + CI-solution phase ... 1.0 sec ( 35.3%) + Generation of densities ... 0.0 sec ( 0.2%) +Orbital improvement steps + Orbital gradient ... 0.0 sec ( 0.1%) + O(1) converger ... 0.0 sec ( 0.2%) +CPCM steps + Total CPCM time ... 0.0 sec ( 0.1%) +Properties ... 0.0 sec ( 0.4%) + SOC integral calculation ... 0.0 sec ( 0.0%) + SSC RMEs (incl. integrals) ... 0.0 sec ( 0.0%) + SOC RMEs ... 0.0 sec ( 0.0%) + +Maximum memory used throughout the entire CASSCF-calculation: 41.9 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +------------------------------------------------------------------------------ + ORCA PROPERTY INTEGRAL CALCULATIONS +------------------------------------------------------------------------------ + +GBWName ... ho-h_cas_aDZ_scanSA.gbw +Number of atoms ... 3 +Number of basis functions ... 47 +Max core memory ... 2000 MB + +Dipole integrals ... YES +Quadrupole integrals ... NO +Linear momentum integrals ... NO +Angular momentum integrals ... YES +Higher moments length integrals ... NO +Higher moments velocity integrals ... NO +Kinetic energy integrals ... NO +GIAO right hand sides ... NO +GIAO dipole derivative integrals ... NO +SOC integrals ... NO +EPR diamagnetic integrals (GIAO) ... NO +EPR gauge integrals ... NO +Field gradient integrals ... NO ( 0 nuclei) +Spin-dipole/Fermi contact integrals ... NO ( 0 nuclei) +Contact density integrals ... NO ( 0 nuclei) +Nucleus-orbit integrals ... NO ( 0 nuclei) +Geometric perturbations ... NO ( 3 nuclei) + +Choice of electric origin ... Center of mass +Position of electric origin ... ( -2.2738, -0.2368, -0.0080) +Choice of magnetic origin ... GIAO +Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) + +Calculating integrals ... Electric Dipole (Length) done ( 0.0 sec) +Calculating integrals ... Angular Momentum (ElOri) done ( 0.0 sec) + +Property integrals calculated in 0.0 sec + +Maximum memory used throughout the entire PROPINT-calculation: 3.7 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + ORCA-CASSCF +------------------------------------------------------------------------------- + +Setting up the integral package ... done + + +========================================== +CASSCF UV, CD spectra and dipole moments +========================================== +Calculating Transition_Moments ... + +-------------- +CASSCF TIMINGS +-------------- + +Total time ... 0.2 sec +Sum of individual times ... 0.2 sec ( 97.8%) + +Calculation of AO operators +Calculation of MO transformed quantities +Configuration interaction steps + CI-setup phase ... 0.2 sec ( 97.8%) +Orbital improvement steps +Properties ... 0.0 sec ( 0.0%) + SOC integral calculation ... 0.0 sec ( 0.0%) + SSC RMEs (incl. integrals) ... 0.0 sec ( 0.0%) + SOC RMEs ... 0.0 sec ( 0.0%) + +Maximum memory used throughout the entire CASSCF-calculation: 40.2 MB + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -75.905537644313 +------------------------- -------------------- + + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) +Two-electron gradient (SHARK) ... done ( 0.0 sec) + +WARNING: THERE ARE 3 CONSTRAINED CARTESIAN COORDINATES + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 O : 0.073027368 -0.005131609 0.000000000 + 2 H : -0.000063208 0.000013936 0.000000000 + 3 H : -0.072964160 0.005117672 0.000000000 + +Difference to translation invariance: + : 0.0000000000 0.0000000000 0.0000000000 + +Difference to rotation invariance: + : -0.0000000000 0.0000000000 0.0000316191 + +Norm of the Cartesian gradient ... 0.1034857159 +RMS gradient ... 0.0344952386 +MAX gradient ... 0.0730273684 + +------- +TIMINGS +------- + +Total SCF gradient time .... 0.023 sec + +Densities .... 0.001 sec ( 6.0%) +One electron gradient .... 0.005 sec ( 19.9%) +Two electron gradient .... 0.016 sec ( 70.0%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 18.5 MB +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (2022 redundants) done +Validating the new internal coordinates .... (2022 redundants) done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 3 +Number of internal coordinates .... 5 +Current Energy .... -75.905537644 Eh +Current gradient norm .... 0.103485716 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.467 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.938001746 +Lowest eigenvalues of augmented Hessian: + -0.000016536 0.000121077 2.435218887 991.196477017 1000.000000000 +Length of the computed step .... 0.369541456 +The final length of the internal step .... 0.369541456 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.1652639631 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0711580978 RMS(Int)= 0.1652674761 +Imposing constraints: + Iter 0: RMS(Cart)= 0.0000007942 RMS(Int)= 0.0000014337 +CONVERGED +done +Storing new coordinates .... done +The predicted energy change is .... -0.000009397 +Previously predicted energy change .... -0.000003344 +Actually observed energy change .... -0.000005992 +Ratio of predicted to observed change .... 1.792231934 +New trust radius .... 0.311111111 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0000059925 0.0000050000 NO + RMS gradient 0.0000355050 0.0001000000 YES + MAX gradient 0.0000501175 0.0003000000 YES + RMS step 0.1652639631 0.0020000000 NO + MAX step 0.2617477889 0.0040000000 NO + ........................................................ + Max(Bonds) 0.1385 Max(Angles) 0.17 + Max(Dihed) 0.00 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(H 1,O 0) 3.9113 -0.023063 0.1380 4.0493 + 2. B(H 2,O 0) 0.9000 -0.051096 -0.0000 0.9000 C + 3. B(H 2,H 1) 3.0525 0.022968 0.1385 3.1910 + 4. A(H 1,O 0,H 2) 15.31 -0.003684 0.17 15.48 + 5. A(O 0,H 2,H 1) 160.22 0.007393 -0.01 160.21 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 6.635 %) +Internal coordinates : 0.000 s ( 0.410 %) +B/P matrices and projection : 0.000 s ( 3.215 %) +Hessian update/contruction : 0.001 s (50.376 %) +Making the step : 0.000 s ( 1.300 %) +Converting the step to Cartesian: 0.000 s ( 0.923 %) +Storing new data : 0.000 s (16.245 %) +Checking convergence : 0.000 s ( 0.239 %) +Final printing : 0.001 s (20.554 %) +Total time : 0.003 s + +Time for energy+gradient : 11.629 s +Time for complete geometry iter : 12.944 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 25 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + O -1.503063 -0.033581 -0.004254 + H 2.317605 -1.374951 -0.004254 + H -0.605111 -0.094264 -0.004254 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 O 8.0000 0 15.999 -2.840377 -0.063458 -0.008039 + 1 H 1.0000 0 1.008 4.379639 -2.598281 -0.008039 + 2 H 1.0000 0 1.008 -1.143494 -0.178133 -0.008039 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + H 1 0 0 4.049293331050 0.00000000 0.00000000 + H 1 2 0 0.899999978942 15.47915546 0.00000000 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + H 1 0 0 7.652055431597 0.00000000 0.00000000 + H 1 2 0 1.700753480735 15.47915546 0.00000000 + + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021, v3 2022-2024 +------------------------------------------------------------------------------ + + +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 3 +Number of basis functions ... 47 +Number of shells ... 25 +Maximum angular momentum ... 2 +Integral batch strategy ... SHARK/LIBINT Hybrid +RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) +Printlevel ... 1 +Contraction scheme used ... PARTIAL GENERAL contraction +Prescreening option ... SCHWARTZ + Thresh ... 2.500e-11 + Tcut ... 2.500e-12 + Tpresel ... 2.500e-12 +Coulomb Range Separation ... NOT USED +Exchange Range Separation ... NOT USED +Multipole approximations ... NOT USED +Finite Nucleus Model ... NOT USED +CABS basis ... NOT available +Auxiliary Coulomb fitting basis ... NOT available +Auxiliary J/K fitting basis ... NOT available +Auxiliary Correlation fitting basis ... NOT available +Auxiliary 'external' fitting basis ... NOT available + +Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 25 +Save PGC pre-screening integrals ... done ( 0.0 sec) Dimension = 25 +Calculate PGC overlap integrals ... done ( 0.0 sec) Dimension = 19 +Calculating pre-screening integrals (ORCA) ... done ( 0.1 sec) Dimension = 19 +Check shell pair data ... done ( 0.0 sec) +Shell pair information +Shell pair cut-off parameter TPreSel ... 2.5e-12 +Total number of shell pairs ... 325 +Shell pairs after pre-screening ... 313 +Total number of primitive shell pairs ... 505 +Primitive shell pairs kept ... 459 + la=0 lb=0: 131 shell pairs + la=1 lb=0: 105 shell pairs + la=1 lb=1: 28 shell pairs + la=2 lb=0: 32 shell pairs + la=2 lb=1: 14 shell pairs + la=2 lb=2: 3 shell pairs + +Calculating one electron integrals ... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 5.915102966688 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 2.749e-03 +Time for diagonalization ... 0.001 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.001 sec +Total time needed ... 0.006 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit +Diffuse basis detected: some atoms will have their outermost + angular grid increased by 1. + +Total number of grid points ... 13599 +Total number of batches ... 214 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4533 + +--------------------- +SHARK GRID GENERATION +--------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit +Diffuse basis detected: some atoms will have their outermost + angular grid increased by 1. +Steep s-basis detected: some atoms will have their radial + grid points doubled. + +Total number of grid points ... 20151 +Total number of batches ... 316 +Average number of points per batch ... 63 +Average number of grid points per atom ... 6717 +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 0.2 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 11.4 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +Occupation numbers will be reassigned to an Aufbau configuration + **** ENERGY FILE WAS UPDATED (ho-h_cas_aDZ_scanSA.en.tmp) **** +Finished Guess after 0.3 sec +Maximum memory used throughout the entire GUESS-calculation: 3.6 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + ORCA-CASSCF +------------------------------------------------------------------------------- + +Setting up the integral package ... Building the CAS space ... done (35 configurations for Mult=3) +Building the CAS space ... done (45 configurations for Mult=1) + +SYSTEM-SPECIFIC SETTINGS: +Number of active electrons ... 6 +Number of active orbitals ... 5 +Total number of electrons ... 10 +Total number of orbitals ... 41 + +Determined orbital ranges: + Internal 0 - 1 ( 2 orbitals) + Active 2 - 6 ( 5 orbitals) + External 7 - 40 ( 34 orbitals) +Number of rotation parameters ... 248 + +CI-STEP: +CI strategy ... General CI +Number of multiplicity blocks ... 2 +BLOCK 0 WEIGHT= 0.5000 + Multiplicity ... 3 + #(Configurations) ... 35 + #(CSFs) ... 45 + #(Roots) ... 1 + ROOT=0 WEIGHT= 0.500000 + +BLOCK 1 WEIGHT= 0.5000 + Multiplicity ... 1 + #(Configurations) ... 45 + #(CSFs) ... 50 + #(Roots) ... 2 + ROOT=0 WEIGHT= 0.250000 + ROOT=1 WEIGHT= 0.250000 + + PrintLevel ... 1 + N(GuessMat) ... 2048 + MaxDim(CI) ... 10 + MaxIter(CI) ... 64 + Energy Tolerance CI ... 2.50e-09 + Residual Tolerance CI ... 2.50e-09 + Shift(CI) ... 1.00e-04 + +INTEGRAL-TRANSFORMATION-STEP: + Algorithm ... EXACT + +ORBITAL-IMPROVEMENT-STEP: + Algorithm ... SuperCI(PT) + Default Parametrization ... CAYLEY + Act-Act rotations ... depends on algorithm used + + Note: SuperCI(PT) will ignore FreezeIE, FreezeAct and FreezeGrad. In general Default settings are encouraged. + In conjunction with ShiftUp, ShiftDn or GradScaling the performance of SuperCI(PT) is less optimal. + + MaxRot ... 2.00e-01 + Max. no of vectors (DIIS) ... 15 + DThresh (cut-off) metric ... 1.00e-06 + Switch step at gradient ... 3.00e-02 + Switch step at iteration ... 50 + Switch step to ... SuperCI(PT) + +SCF-SETTINGS: + Incremental ... on + RIJCOSX approximation ... off + RI-JK approximation ... off + AO integral handling ... DIRECT + Integral Neglect Thresh ... 2.50e-11 + Primitive cutoff TCut ... 2.50e-12 + Energy convergence tolerance ... 2.50e-08 + Orbital gradient convergence ... 2.50e-04 + Max. number of iterations ... 75 + + +FINAL ORBITALS: + Active Orbitals ... natural + Internal Orbitals ... canonical + External Orbitals ... canonical + +------------------ +CAS-SCF ITERATIONS +------------------ + + +MACRO-ITERATION 1: + --- Inactive Energy E0 = -63.66651688 Eh +CI-ITERATION 0: + -75.907833603 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.907810388 0.000000000000 ( 0.00) + -75.898669525 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + + <<<<<<<<<<<<<<<<<>>>>>>>>>>>>>>>>> + +BLOCK 0 MULT= 3 NROOTS= 1 +ROOT 0: E= -75.9078336032 Eh + 0.99501 [ 34]: 22110 + 0.00305 [ 22]: 20112 + +BLOCK 1 MULT= 1 NROOTS= 2 +ROOT 0: E= -75.9078103876 Eh + 0.99501 [ 43]: 22110 + 0.00305 [ 27]: 20112 +ROOT 1: E= -75.8986695255 Eh 0.249 eV 2006.2 cm**-1 + 0.99729 [ 38]: 21210 + + <<<<<<<<<<<<<<<<<>>>>>>>>>>>>>>>>> + + E(CAS)= -75.905536780 Eh DE= 0.000000e+00 + --- Energy gap subspaces: Ext-Act = -1.069 Act-Int = -0.313 + N(occ)= 1.99781 1.74412 1.24995 0.99998 0.00814 + ||g|| = 8.389995e-03 Max(G)= 5.615597e-03 Rot=5,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.003323641 Max(X)(5,1) = 0.002890665 + --- SFit(Active Orbitals) + +MACRO-ITERATION 2: + --- Inactive Energy E0 = -63.66634369 Eh +CI-ITERATION 0: + -75.907843287 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.907826804 0.000000000000 ( 0.00) + -75.898681419 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.905548699 Eh DE= -1.191950e-05 + --- Energy gap subspaces: Ext-Act = -1.069 Act-Int = -0.313 + N(occ)= 1.99781 1.74411 1.24995 0.99998 0.00815 + ||g|| = 1.911618e-03 Max(G)= 1.047268e-03 Rot=5,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.001212531 Max(X)(2,1) = 0.000938485 + --- SFit(Active Orbitals) + +MACRO-ITERATION 3: + --- Inactive Energy E0 = -63.66535665 Eh +CI-ITERATION 0: + -75.907842958 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.907827732 0.000000000000 ( 0.00) + -75.898684022 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.905549417 Eh DE= -7.180859e-07 + --- Energy gap subspaces: Ext-Act = -1.069 Act-Int = -0.315 + N(occ)= 1.99781 1.74411 1.24995 0.99998 0.00815 + ||g|| = 4.797888e-04 Max(G)= 1.816091e-04 Rot=19,2 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.000626798 Max(X)(2,1) = 0.000521789 + --- SFit(Active Orbitals) + +MACRO-ITERATION 4: + --- Inactive Energy E0 = -63.66446297 Eh +CI-ITERATION 0: + -75.907843025 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.907828068 0.000000000000 ( 0.00) + -75.898683882 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.905549500 Eh DE= -8.279733e-08 + --- Energy gap subspaces: Ext-Act = -1.069 Act-Int = -0.316 + N(occ)= 1.99781 1.74411 1.24995 0.99998 0.00815 + ||g|| = 2.637922e-04 Max(G)= -1.515884e-04 Rot=8,0 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.000584585 Max(X)(2,1) = 0.000556783 + --- SFit(Active Orbitals) + +MACRO-ITERATION 5: + --- Inactive Energy E0 = -63.66347970 Eh +CI-ITERATION 0: + -75.907843122 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.907828205 0.000000000000 ( 0.00) + -75.898683606 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.905549514 Eh DE= -1.359811e-08 + --- Energy gap subspaces: Ext-Act = -1.069 Act-Int = -0.317 + N(occ)= 1.99781 1.74411 1.24995 0.99998 0.00815 + ||g|| = 2.801692e-04 Max(G)= -1.339092e-04 Rot=19,2 + ---- THE CAS-SCF ENERGY HAS CONVERGED ---- + --- FINALIZING ORBITALS --- + ---- DOING ONE FINAL ITERATION FOR PRINTING ---- + --- Canonicalize Internal Space + --- Canonicalize External Space + +MACRO-ITERATION 6: + --- Inactive Energy E0 = -63.66347970 Eh + --- All densities will be recomputed +CI-ITERATION 0: + -75.907843122 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.907828205 0.000000000000 ( 0.00) + -75.898683606 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.905549514 Eh DE= -3.845457e-11 + --- Energy gap subspaces: Ext-Act = -1.069 Act-Int = -0.317 + N(occ)= 1.99781 1.74411 1.24995 0.99998 0.00815 + ||g|| = 2.801692e-04 Max(G)= 1.329867e-04 Rot=19,2 +-------------- +CASSCF RESULTS +-------------- + +Final CASSCF energy : -75.905549514 Eh -2065.4950 eV + + +--------------------------------------------- +CAS-SCF STATES FOR BLOCK 0 MULT= 3 NROOTS= 1 +--------------------------------------------- + +ROOT 0: E= -75.9078431222 Eh + 0.99502 [ 34]: 22110 + 0.00305 [ 22]: 20112 + + +--------------------------------------------- +CAS-SCF STATES FOR BLOCK 1 MULT= 1 NROOTS= 2 +--------------------------------------------- + +ROOT 0: E= -75.9078282051 Eh + 0.99501 [ 43]: 22110 + 0.00305 [ 27]: 20112 +ROOT 1: E= -75.8986836062 Eh 0.249 eV 2007.0 cm**-1 + 0.99733 [ 38]: 21210 + + +----------------------------- +SA-CASSCF TRANSITION ENERGIES +------------------------------ + +LOWEST ROOT (ROOT 0 ,MULT 3) = -75.907843122 Eh -2065.557 eV + +STATE ROOT MULT DE/a.u. DE/eV DE/cm**-1 + 1: 0 1 0.000015 0.000 3.3 + 2: 1 1 0.009160 0.249 2010.3 + + +-------------- +DENSITY MATRIX +-------------- + + 0 1 2 3 4 + 0 1.997811 -0.000000 0.000000 -0.000000 -0.000000 + 1 -0.000000 1.744110 -0.000000 0.000000 0.000000 + 2 0.000000 -0.000000 1.249950 -0.000000 0.000000 + 3 -0.000000 0.000000 -0.000000 0.999982 0.000000 + 4 -0.000000 0.000000 0.000000 0.000000 0.008147 +Trace of the electron density: 6.000000 +Extracting Spin-Density from 2-RDM (MULT=3) ... done +Extracting Spin-Density from 2-RDM (MULT=1) ... done + +------------------- +SPIN-DENSITY MATRIX +------------------- + + 0 1 2 3 4 + 0 0.000039 0.000054 -0.000000 -0.000016 0.002612 + 1 0.000054 0.000071 0.000000 0.001367 0.005805 + 2 -0.000000 0.000000 0.499856 -0.000000 0.000000 + 3 -0.000016 0.001367 -0.000000 0.499996 0.000033 + 4 0.002612 0.005805 0.000000 0.000033 0.000037 +Trace of the spin density: 1.000000 + +----------------- +ENERGY COMPONENTS +----------------- + +One electron energy : -116.057846229 Eh -3158.0946 eV +Two electron energy : 34.237193748 Eh 931.6414 eV +Nuclear repulsion energy : 5.915102967 Eh 160.9581 eV + ---------------- + -75.905549514 + +Kinetic energy : 75.953448695 Eh 2066.7984 eV +Potential energy : -151.858998209 Eh -4132.2934 eV +Virial ratio : -1.999369361 + ---------------- + -75.905549514 + +Core energy : -63.663479704 Eh -1732.3714 eV + + +---------------------------- +LOEWDIN REDUCED ACTIVE MOs +---------------------------- + + 0 1 2 3 4 5 + -20.61661 -0.85893 -1.17591 -0.46959 -0.32820 -0.20197 + 2.00000 2.00000 1.99781 1.74411 1.24995 0.99998 + -------- -------- -------- -------- -------- -------- + 0 O s 99.3 2.8 73.3 0.0 0.0 0.0 + 0 O pz 0.0 0.0 0.0 0.0 92.4 0.0 + 0 O px 0.0 63.7 10.3 0.5 0.0 0.1 + 0 O py 0.0 0.4 0.0 91.1 0.0 0.0 + 1 H s 0.0 0.0 0.0 0.0 0.0 99.1 + 2 H s 0.1 29.1 5.9 0.0 0.0 0.5 + 2 H pz 0.0 0.0 0.0 0.0 7.6 0.0 + 2 H px 0.6 2.7 10.4 0.0 0.0 0.2 + 2 H py 0.0 0.0 0.1 8.3 0.0 0.0 + + 6 7 8 9 10 11 + 1.12601 0.05731 0.08517 0.17177 0.19360 0.22401 + 0.00815 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 O s 18.5 1.1 0.4 8.1 0.0 28.2 + 0 O pz 0.0 0.0 0.0 0.0 93.9 0.0 + 0 O px 1.2 0.3 0.6 69.1 0.0 17.4 + 0 O py 60.7 1.6 0.1 0.4 0.0 35.0 + 1 H s 0.0 14.8 83.3 0.3 0.0 0.4 + 1 H px 0.0 1.1 3.1 7.5 0.0 1.5 + 2 H s 3.4 79.5 11.7 5.8 0.0 11.2 + 2 H px 1.8 1.4 0.2 7.3 0.0 3.9 + 2 H py 9.8 0.1 0.1 0.1 0.0 0.9 + + +------------------------------------------------------------- + Forming the transition density ... done in 0.0 sec +------------------------------------------------------------- +Memory for address arrays ... done +Make address arrays ... done +Memory for buffers ... done +Setting up spin-function prototypes ... (MAXOPEN=4) 2 4 6 done +Trivial cases - DOMO's ... done ( 0.0 MB) +Number of open shells ... 2 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Number of open shells ... 4 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Coupling container construction done +Memory for address arrays ... done +Make address arrays ... done +Memory for buffers ... done +Setting up spin-function prototypes ... (MAXOPEN=4) 0 2 4 6 done +Trivial cases - DOMO's ... done ( 0.0 MB) +Number of open shells ... 0 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Number of open shells ... 2 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Number of open shells ... 4 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Coupling container construction done + +-------------- +CASSCF TIMINGS +-------------- + +Total time ... 4.6 sec +Sum of individual times ... 4.1 sec ( 89.5%) + +Calculation of AO operators + F(Core) operator ... 0.1 sec ( 1.1%) + G(Act) operator ... 0.1 sec ( 1.3%) +Calculation of MO transformed quantities + J(MO) operators ... 1.4 sec ( 31.3%) + AO->MO one electron integrals ... 0.0 sec ( 0.0%) +Configuration interaction steps + CI-setup phase ... 0.2 sec ( 4.1%) + CI-solution phase ... 2.3 sec ( 50.1%) + Generation of densities ... 0.0 sec ( 0.2%) +Orbital improvement steps + Orbital gradient ... 0.0 sec ( 0.1%) + O(1) converger ... 0.0 sec ( 0.7%) +CPCM steps + Total CPCM time ... 0.0 sec ( 0.1%) +Properties ... 0.0 sec ( 0.4%) + SOC integral calculation ... 0.0 sec ( 0.0%) + SSC RMEs (incl. integrals) ... 0.0 sec ( 0.0%) + SOC RMEs ... 0.0 sec ( 0.0%) + +Maximum memory used throughout the entire CASSCF-calculation: 41.9 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +------------------------------------------------------------------------------ + ORCA PROPERTY INTEGRAL CALCULATIONS +------------------------------------------------------------------------------ + +GBWName ... ho-h_cas_aDZ_scanSA.gbw +Number of atoms ... 3 +Number of basis functions ... 47 +Max core memory ... 2000 MB + +Dipole integrals ... YES +Quadrupole integrals ... NO +Linear momentum integrals ... NO +Angular momentum integrals ... YES +Higher moments length integrals ... NO +Higher moments velocity integrals ... NO +Kinetic energy integrals ... NO +GIAO right hand sides ... NO +GIAO dipole derivative integrals ... NO +SOC integrals ... NO +EPR diamagnetic integrals (GIAO) ... NO +EPR gauge integrals ... NO +Field gradient integrals ... NO ( 0 nuclei) +Spin-dipole/Fermi contact integrals ... NO ( 0 nuclei) +Contact density integrals ... NO ( 0 nuclei) +Nucleus-orbit integrals ... NO ( 0 nuclei) +Geometric perturbations ... NO ( 3 nuclei) + +Choice of electric origin ... Center of mass +Position of electric origin ... ( -2.3414, -0.2117, -0.0080) +Choice of magnetic origin ... GIAO +Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) + +Calculating integrals ... Electric Dipole (Length) done ( 0.0 sec) +Calculating integrals ... Angular Momentum (ElOri) done ( 0.0 sec) + +Property integrals calculated in 0.0 sec + +Maximum memory used throughout the entire PROPINT-calculation: 3.7 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + ORCA-CASSCF +------------------------------------------------------------------------------- + +Setting up the integral package ... done + + +========================================== +CASSCF UV, CD spectra and dipole moments +========================================== +Calculating Transition_Moments ... + +-------------- +CASSCF TIMINGS +-------------- + +Total time ... 0.3 sec +Sum of individual times ... 0.2 sec ( 90.0%) + +Calculation of AO operators +Calculation of MO transformed quantities +Configuration interaction steps + CI-setup phase ... 0.2 sec ( 90.0%) +Orbital improvement steps + +Maximum memory used throughout the entire CASSCF-calculation: 40.3 MB + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -75.905549513884 +------------------------- -------------------- + + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) +Two-electron gradient (SHARK) ... done ( 0.0 sec) + +WARNING: THERE ARE 3 CONSTRAINED CARTESIAN COORDINATES + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 O : 0.073030552 -0.004972272 0.000000000 + 2 H : -0.000031185 0.000003225 0.000000000 + 3 H : -0.072999367 0.004969047 -0.000000000 + +Difference to translation invariance: + : 0.0000000000 0.0000000000 0.0000000000 + +Difference to rotation invariance: + : -0.0000000000 0.0000000000 0.0000049682 + +Norm of the Cartesian gradient ... 0.1034977540 +RMS gradient ... 0.0344992513 +MAX gradient ... 0.0730305524 + +------- +TIMINGS +------- + +Total SCF gradient time .... 0.036 sec + +Densities .... 0.001 sec ( 4.1%) +One electron gradient .... 0.004 sec ( 11.9%) +Two electron gradient .... 0.016 sec ( 45.5%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 18.6 MB +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (2022 redundants) done +Validating the new internal coordinates .... (2022 redundants) done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 3 +Number of internal coordinates .... 5 +Current Energy .... -75.905549514 Eh +Current gradient norm .... 0.103497754 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.311 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.957980460 +Lowest eigenvalues of augmented Hessian: + -0.000006310 0.000070375 2.434983355 601.318753957 999.999717720 +Length of the computed step .... 0.299414739 +The final length of the internal step .... 0.299414739 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.1339023418 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0576524870 RMS(Int)= 0.1339044246 +Imposing constraints: + Iter 0: RMS(Cart)= 0.0000007665 RMS(Int)= 0.0000013801 +CONVERGED +done +Storing new coordinates .... done +The predicted energy change is .... -0.000003438 +Previously predicted energy change .... -0.000009397 +Actually observed energy change .... -0.000011870 +Ratio of predicted to observed change .... 1.263078010 +New trust radius .... 0.311111111 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0000118696 0.0000050000 NO + RMS gradient 0.0000210367 0.0001000000 YES + MAX gradient 0.0000320085 0.0003000000 YES + RMS step 0.1339023418 0.0020000000 NO + MAX step 0.2120724647 0.0040000000 NO + ........................................................ + Max(Bonds) 0.1122 Max(Angles) 0.13 + Max(Dihed) 0.00 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(H 1,O 0) 4.0493 -0.023026 0.1118 4.1611 + 2. B(H 2,O 0) 0.9000 -0.051142 -0.0000 0.9000 C + 3. B(H 2,H 1) 3.1910 0.022968 0.1122 3.3032 + 4. A(H 1,O 0,H 2) 15.48 -0.003805 0.13 15.61 + 5. A(O 0,H 2,H 1) 160.20 0.007400 -0.01 160.19 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 8.675 %) +Internal coordinates : 0.000 s ( 0.354 %) +B/P matrices and projection : 0.000 s ( 2.774 %) +Hessian update/contruction : 0.002 s (50.044 %) +Making the step : 0.000 s ( 1.033 %) +Converting the step to Cartesian: 0.000 s ( 0.826 %) +Storing new data : 0.001 s (15.196 %) +Checking convergence : 0.000 s ( 0.797 %) +Final printing : 0.001 s (20.242 %) +Total time : 0.003 s + +Time for energy+gradient : 13.478 s +Time for complete geometry iter : 14.808 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 26 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + O -1.537899 -0.020617 -0.004254 + H 2.387191 -1.402183 -0.004254 + H -0.639860 -0.079995 -0.004254 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 O 8.0000 0 15.999 -2.906209 -0.038960 -0.008039 + 1 H 1.0000 0 1.008 4.511138 -2.649742 -0.008039 + 2 H 1.0000 0 1.008 -1.209161 -0.151170 -0.008039 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + H 1 0 0 4.161137208636 0.00000000 0.00000000 + H 1 2 0 0.899999979813 15.60831300 0.00000000 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + H 1 0 0 7.863409729992 0.00000000 0.00000000 + H 1 2 0 1.700753482381 15.60831300 0.00000000 + + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021, v3 2022-2024 +------------------------------------------------------------------------------ + + +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 3 +Number of basis functions ... 47 +Number of shells ... 25 +Maximum angular momentum ... 2 +Integral batch strategy ... SHARK/LIBINT Hybrid +RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) +Printlevel ... 1 +Contraction scheme used ... PARTIAL GENERAL contraction +Prescreening option ... SCHWARTZ + Thresh ... 2.500e-11 + Tcut ... 2.500e-12 + Tpresel ... 2.500e-12 +Coulomb Range Separation ... NOT USED +Exchange Range Separation ... NOT USED +Multipole approximations ... NOT USED +Finite Nucleus Model ... NOT USED +CABS basis ... NOT available +Auxiliary Coulomb fitting basis ... NOT available +Auxiliary J/K fitting basis ... NOT available +Auxiliary Correlation fitting basis ... NOT available +Auxiliary 'external' fitting basis ... NOT available + +Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 25 +Save PGC pre-screening integrals ... done ( 0.0 sec) Dimension = 25 +Calculate PGC overlap integrals ... done ( 0.0 sec) Dimension = 19 +Calculating pre-screening integrals (ORCA) ... done ( 0.1 sec) Dimension = 19 +Check shell pair data ... done ( 0.0 sec) +Shell pair information +Shell pair cut-off parameter TPreSel ... 2.5e-12 +Total number of shell pairs ... 325 +Shell pairs after pre-screening ... 312 +Total number of primitive shell pairs ... 505 +Primitive shell pairs kept ... 458 + la=0 lb=0: 130 shell pairs + la=1 lb=0: 105 shell pairs + la=1 lb=1: 28 shell pairs + la=2 lb=0: 32 shell pairs + la=2 lb=1: 14 shell pairs + la=2 lb=2: 3 shell pairs + +Calculating one electron integrals ... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 5.881368580289 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 2.773e-03 +Time for diagonalization ... 0.001 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.001 sec +Total time needed ... 0.005 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit +Diffuse basis detected: some atoms will have their outermost + angular grid increased by 1. + +Total number of grid points ... 13599 +Total number of batches ... 214 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4533 + +--------------------- +SHARK GRID GENERATION +--------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit +Diffuse basis detected: some atoms will have their outermost + angular grid increased by 1. +Steep s-basis detected: some atoms will have their radial + grid points doubled. + +Total number of grid points ... 20151 +Total number of batches ... 316 +Average number of points per batch ... 63 +Average number of grid points per atom ... 6717 +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 0.3 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 11.4 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +Occupation numbers will be reassigned to an Aufbau configuration + **** ENERGY FILE WAS UPDATED (ho-h_cas_aDZ_scanSA.en.tmp) **** +Finished Guess after 0.3 sec +Maximum memory used throughout the entire GUESS-calculation: 3.6 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + ORCA-CASSCF +------------------------------------------------------------------------------- + +Setting up the integral package ... Building the CAS space ... done (35 configurations for Mult=3) +Building the CAS space ... done (45 configurations for Mult=1) + +SYSTEM-SPECIFIC SETTINGS: +Number of active electrons ... 6 +Number of active orbitals ... 5 +Total number of electrons ... 10 +Total number of orbitals ... 41 + +Determined orbital ranges: + Internal 0 - 1 ( 2 orbitals) + Active 2 - 6 ( 5 orbitals) + External 7 - 40 ( 34 orbitals) +Number of rotation parameters ... 248 + +CI-STEP: +CI strategy ... General CI +Number of multiplicity blocks ... 2 +BLOCK 0 WEIGHT= 0.5000 + Multiplicity ... 3 + #(Configurations) ... 35 + #(CSFs) ... 45 + #(Roots) ... 1 + ROOT=0 WEIGHT= 0.500000 + +BLOCK 1 WEIGHT= 0.5000 + Multiplicity ... 1 + #(Configurations) ... 45 + #(CSFs) ... 50 + #(Roots) ... 2 + ROOT=0 WEIGHT= 0.250000 + ROOT=1 WEIGHT= 0.250000 + + PrintLevel ... 1 + N(GuessMat) ... 2048 + MaxDim(CI) ... 10 + MaxIter(CI) ... 64 + Energy Tolerance CI ... 2.50e-09 + Residual Tolerance CI ... 2.50e-09 + Shift(CI) ... 1.00e-04 + +INTEGRAL-TRANSFORMATION-STEP: + Algorithm ... EXACT + +ORBITAL-IMPROVEMENT-STEP: + Algorithm ... SuperCI(PT) + Default Parametrization ... CAYLEY + Act-Act rotations ... depends on algorithm used + + Note: SuperCI(PT) will ignore FreezeIE, FreezeAct and FreezeGrad. In general Default settings are encouraged. + In conjunction with ShiftUp, ShiftDn or GradScaling the performance of SuperCI(PT) is less optimal. + + MaxRot ... 2.00e-01 + Max. no of vectors (DIIS) ... 15 + DThresh (cut-off) metric ... 1.00e-06 + Switch step at gradient ... 3.00e-02 + Switch step at iteration ... 50 + Switch step to ... SuperCI(PT) + +SCF-SETTINGS: + Incremental ... on + RIJCOSX approximation ... off + RI-JK approximation ... off + AO integral handling ... DIRECT + Integral Neglect Thresh ... 2.50e-11 + Primitive cutoff TCut ... 2.50e-12 + Energy convergence tolerance ... 2.50e-08 + Orbital gradient convergence ... 2.50e-04 + Max. number of iterations ... 75 + + +FINAL ORBITALS: + Active Orbitals ... natural + Internal Orbitals ... canonical + External Orbitals ... canonical + +------------------ +CAS-SCF ITERATIONS +------------------ + + +MACRO-ITERATION 1: + --- Inactive Energy E0 = -63.68081479 Eh +CI-ITERATION 0: + -75.907843555 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.907828909 0.000000000000 ( 0.00) + -75.898677693 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + + <<<<<<<<<<<<<<<<<>>>>>>>>>>>>>>>>> + +BLOCK 0 MULT= 3 NROOTS= 1 +ROOT 0: E= -75.9078435550 Eh + 0.99501 [ 34]: 22110 + 0.00305 [ 22]: 20112 + +BLOCK 1 MULT= 1 NROOTS= 2 +ROOT 0: E= -75.9078289085 Eh + 0.99501 [ 43]: 22110 + 0.00305 [ 27]: 20112 +ROOT 1: E= -75.8986776930 Eh 0.249 eV 2008.5 cm**-1 + 0.99735 [ 38]: 21210 + + <<<<<<<<<<<<<<<<<>>>>>>>>>>>>>>>>> + + E(CAS)= -75.905548428 Eh DE= 0.000000e+00 + --- Energy gap subspaces: Ext-Act = -1.070 Act-Int = -0.317 + N(occ)= 1.99781 1.74411 1.24995 0.99999 0.00815 + ||g|| = 5.759056e-03 Max(G)= 3.530644e-03 Rot=5,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.002193323 Max(X)(5,1) = 0.001820125 + --- SFit(Active Orbitals) + +MACRO-ITERATION 2: + --- Inactive Energy E0 = -63.68049683 Eh +CI-ITERATION 0: + -75.907847301 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.907836091 0.000000000000 ( 0.00) + -75.898682657 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.905553338 Eh DE= -4.909704e-06 + --- Energy gap subspaces: Ext-Act = -1.070 Act-Int = -0.318 + N(occ)= 1.99781 1.74410 1.24995 0.99999 0.00815 + ||g|| = 1.176426e-03 Max(G)= 6.185044e-04 Rot=5,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.001008841 Max(X)(2,1) = -0.000874515 + --- SFit(Active Orbitals) + +MACRO-ITERATION 3: + --- Inactive Energy E0 = -63.67957794 Eh +CI-ITERATION 0: + -75.907846936 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.907836313 0.000000000000 ( 0.00) + -75.898684246 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.905553608 Eh DE= -2.701554e-07 + --- Energy gap subspaces: Ext-Act = -1.070 Act-Int = -0.319 + N(occ)= 1.99781 1.74410 1.24995 0.99999 0.00815 + ||g|| = 3.074154e-04 Max(G)= -1.004648e-04 Rot=19,2 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.000634555 Max(X)(2,1) = -0.000557355 + --- SFit(Active Orbitals) + +MACRO-ITERATION 4: + --- Inactive Energy E0 = -63.67843873 Eh +CI-ITERATION 0: + -75.907846825 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.907836377 0.000000000000 ( 0.00) + -75.898684628 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.905553664 Eh DE= -5.587775e-08 + --- Energy gap subspaces: Ext-Act = -1.070 Act-Int = -0.320 + N(occ)= 1.99781 1.74410 1.24995 0.99999 0.00815 + ||g|| = 2.075220e-04 Max(G)= 1.144460e-04 Rot=8,0 + ---- THE CAS-SCF GRADIENT HAS CONVERGED ---- + --- FINALIZING ORBITALS --- + ---- DOING ONE FINAL ITERATION FOR PRINTING ---- + --- Canonicalize Internal Space + --- Canonicalize External Space + +MACRO-ITERATION 5: + --- Inactive Energy E0 = -63.67843873 Eh + --- All densities will be recomputed +CI-ITERATION 0: + -75.907846825 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.907836377 0.000000000000 ( 0.00) + -75.898684628 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.905553664 Eh DE= 1.952571e-11 + --- Energy gap subspaces: Ext-Act = -1.070 Act-Int = -0.320 + N(occ)= 1.99781 1.74410 1.24995 0.99999 0.00815 + ||g|| = 2.075220e-04 Max(G)= 1.135159e-04 Rot=8,0 +-------------- +CASSCF RESULTS +-------------- + +Final CASSCF energy : -75.905553664 Eh -2065.4951 eV + + +--------------------------------------------- +CAS-SCF STATES FOR BLOCK 0 MULT= 3 NROOTS= 1 +--------------------------------------------- + +ROOT 0: E= -75.9078468248 Eh + 0.99502 [ 34]: 22110 + 0.00305 [ 22]: 20112 + + +--------------------------------------------- +CAS-SCF STATES FOR BLOCK 1 MULT= 1 NROOTS= 2 +--------------------------------------------- + +ROOT 0: E= -75.9078363766 Eh + 0.99501 [ 43]: 22110 + 0.00305 [ 27]: 20112 +ROOT 1: E= -75.8986846281 Eh 0.249 eV 2008.6 cm**-1 + 0.99737 [ 38]: 21210 + + +----------------------------- +SA-CASSCF TRANSITION ENERGIES +------------------------------ + +LOWEST ROOT (ROOT 0 ,MULT 3) = -75.907846825 Eh -2065.558 eV + +STATE ROOT MULT DE/a.u. DE/eV DE/cm**-1 + 1: 0 1 0.000010 0.000 2.3 + 2: 1 1 0.009162 0.249 2010.9 + + +-------------- +DENSITY MATRIX +-------------- + + 0 1 2 3 4 + 0 1.997814 0.000000 0.000000 0.000000 -0.000000 + 1 0.000000 1.744102 0.000000 -0.000000 -0.000000 + 2 0.000000 0.000000 1.249950 -0.000000 0.000000 + 3 0.000000 -0.000000 -0.000000 0.999987 -0.000000 + 4 -0.000000 -0.000000 0.000000 -0.000000 0.008147 +Trace of the electron density: 6.000000 +Extracting Spin-Density from 2-RDM (MULT=3) ... done +Extracting Spin-Density from 2-RDM (MULT=1) ... done + +------------------- +SPIN-DENSITY MATRIX +------------------- + + 0 1 2 3 4 + 0 0.000039 -0.000054 -0.000000 0.000017 0.002622 + 1 -0.000054 0.000070 -0.000000 0.001154 -0.005809 + 2 -0.000000 -0.000000 0.499856 0.000000 -0.000000 + 3 0.000017 0.001154 0.000000 0.499997 -0.000028 + 4 0.002622 -0.005809 -0.000000 -0.000028 0.000037 +Trace of the spin density: 1.000000 + +----------------- +ENERGY COMPONENTS +----------------- + +One electron energy : -115.990808836 Eh -3156.2704 eV +Two electron energy : 34.203886592 Eh 930.7351 eV +Nuclear repulsion energy : 5.881368580 Eh 160.0402 eV + ---------------- + -75.905553664 + +Kinetic energy : 75.953409643 Eh 2066.7974 eV +Potential energy : -151.858963307 Eh -4132.2925 eV +Virial ratio : -1.999369930 + ---------------- + -75.905553664 + +Core energy : -63.678438730 Eh -1732.7784 eV + + +---------------------------- +LOEWDIN REDUCED ACTIVE MOs +---------------------------- + + 0 1 2 3 4 5 + -20.61664 -0.85734 -1.17760 -0.46964 -0.32825 -0.20112 + 2.00000 2.00000 1.99781 1.74410 1.24995 0.99999 + -------- -------- -------- -------- -------- -------- + 0 O s 99.3 2.7 73.4 0.0 0.0 0.0 + 0 O pz 0.0 0.0 0.0 0.0 92.4 0.0 + 0 O px 0.0 63.8 10.2 0.5 0.0 0.1 + 0 O py 0.0 0.4 0.0 91.1 0.0 0.0 + 1 H s 0.0 0.0 0.0 0.0 0.0 99.3 + 2 H s 0.1 29.1 5.9 0.0 0.0 0.5 + 2 H pz 0.0 0.0 0.0 0.0 7.6 0.0 + 2 H px 0.6 2.7 10.4 0.0 0.0 0.1 + 2 H py 0.0 0.0 0.0 8.3 0.0 0.0 + + 6 7 8 9 10 11 + 1.12578 0.05608 0.08566 0.17083 0.19386 0.22415 + 0.00815 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 O s 18.5 1.1 0.3 8.0 0.0 28.6 + 0 O pz 0.0 0.0 0.0 0.0 94.4 0.0 + 0 O px 1.2 0.3 0.6 68.8 0.0 17.2 + 0 O py 60.7 1.6 0.1 0.3 0.0 35.0 + 1 H s 0.0 14.6 83.5 0.3 0.0 0.3 + 1 H px 0.0 1.1 2.9 7.3 0.0 1.2 + 2 H s 3.5 79.3 11.8 6.0 0.0 11.2 + 2 H px 1.8 1.6 0.2 7.6 0.0 4.0 + 2 H py 9.7 0.2 0.1 0.1 0.0 0.9 + + +------------------------------------------------------------- + Forming the transition density ... done in 0.0 sec +------------------------------------------------------------- +Memory for address arrays ... done +Make address arrays ... done +Memory for buffers ... done +Setting up spin-function prototypes ... (MAXOPEN=4) 2 4 6 done +Trivial cases - DOMO's ... done ( 0.0 MB) +Number of open shells ... 2 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Number of open shells ... 4 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Coupling container construction done +Memory for address arrays ... done +Make address arrays ... done +Memory for buffers ... done +Setting up spin-function prototypes ... (MAXOPEN=4) 0 2 4 6 done +Trivial cases - DOMO's ... done ( 0.0 MB) +Number of open shells ... 0 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Number of open shells ... 2 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Number of open shells ... 4 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Coupling container construction done + +-------------- +CASSCF TIMINGS +-------------- + +Total time ... 3.2 sec +Sum of individual times ... 2.8 sec ( 85.5%) + +Calculation of AO operators + F(Core) operator ... 0.0 sec ( 1.0%) + G(Act) operator ... 0.0 sec ( 1.0%) +Calculation of MO transformed quantities + J(MO) operators ... 1.3 sec ( 40.4%) + AO->MO one electron integrals ... 0.0 sec ( 0.0%) +Configuration interaction steps + CI-setup phase ... 0.2 sec ( 5.6%) + CI-solution phase ... 1.2 sec ( 36.5%) + Generation of densities ... 0.0 sec ( 0.3%) +Orbital improvement steps + Orbital gradient ... 0.0 sec ( 0.1%) + O(1) converger ... 0.0 sec ( 0.4%) +CPCM steps + Total CPCM time ... 0.0 sec ( 0.1%) +Properties ... 0.0 sec ( 0.2%) + SOC integral calculation ... 0.0 sec ( 0.0%) + SSC RMEs (incl. integrals) ... 0.0 sec ( 0.0%) + SOC RMEs ... 0.0 sec ( 0.0%) + +Maximum memory used throughout the entire CASSCF-calculation: 42.0 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +------------------------------------------------------------------------------ + ORCA PROPERTY INTEGRAL CALCULATIONS +------------------------------------------------------------------------------ + +GBWName ... ho-h_cas_aDZ_scanSA.gbw +Number of atoms ... 3 +Number of basis functions ... 47 +Max core memory ... 2000 MB + +Dipole integrals ... YES +Quadrupole integrals ... NO +Linear momentum integrals ... NO +Angular momentum integrals ... YES +Higher moments length integrals ... NO +Higher moments velocity integrals ... NO +Kinetic energy integrals ... NO +GIAO right hand sides ... NO +GIAO dipole derivative integrals ... NO +SOC integrals ... NO +EPR diamagnetic integrals (GIAO) ... NO +EPR gauge integrals ... NO +Field gradient integrals ... NO ( 0 nuclei) +Spin-dipole/Fermi contact integrals ... NO ( 0 nuclei) +Contact density integrals ... NO ( 0 nuclei) +Nucleus-orbit integrals ... NO ( 0 nuclei) +Geometric perturbations ... NO ( 3 nuclei) + +Choice of electric origin ... Center of mass +Position of electric origin ... ( -2.3962, -0.1913, -0.0080) +Choice of magnetic origin ... GIAO +Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) + +Calculating integrals ... Electric Dipole (Length) done ( 0.0 sec) +Calculating integrals ... Angular Momentum (ElOri) done ( 0.0 sec) + +Property integrals calculated in 0.0 sec + +Maximum memory used throughout the entire PROPINT-calculation: 3.7 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + ORCA-CASSCF +------------------------------------------------------------------------------- + +Setting up the integral package ... done + + +========================================== +CASSCF UV, CD spectra and dipole moments +========================================== +Calculating Transition_Moments ... + +-------------- +CASSCF TIMINGS +-------------- + +Total time ... 0.3 sec +Sum of individual times ... 0.2 sec ( 98.0%) + +Calculation of AO operators +Calculation of MO transformed quantities +Configuration interaction steps + CI-setup phase ... 0.2 sec ( 98.0%) +Orbital improvement steps + +Maximum memory used throughout the entire CASSCF-calculation: 40.4 MB + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -75.905553663593 +------------------------- -------------------- + + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) +Two-electron gradient (SHARK) ... done ( 0.0 sec) + +WARNING: THERE ARE 3 CONSTRAINED CARTESIAN COORDINATES + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 O : 0.073041478 -0.004871928 0.000000000 + 2 H : -0.000013753 -0.000002238 0.000000000 + 3 H : -0.073027725 0.004874166 -0.000000000 + +Difference to translation invariance: + : 0.0000000000 0.0000000000 0.0000000000 + +Difference to rotation invariance: + : -0.0000000000 0.0000000000 0.0000248080 + +Norm of the Cartesian gradient ... 0.1035161799 +RMS gradient ... 0.0345053933 +MAX gradient ... 0.0730414779 + +------- +TIMINGS +------- + +Total SCF gradient time .... 0.035 sec + +Densities .... 0.002 sec ( 4.7%) +One electron gradient .... 0.004 sec ( 12.2%) +Two electron gradient .... 0.017 sec ( 48.6%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 18.7 MB +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (2022 redundants) done +Validating the new internal coordinates .... (2022 redundants) done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 3 +Number of internal coordinates .... 5 +Current Energy .... -75.905553664 Eh +Current gradient norm .... 0.103516180 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.311 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.983902200 +Lowest eigenvalues of augmented Hessian: + -0.000001477 0.000044728 2.434709239 295.121216578 999.996088799 +Length of the computed step .... 0.181631622 +The final length of the internal step .... 0.181631622 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0812281307 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0349723755 RMS(Int)= 0.0812288463 +Imposing constraints: + Iter 0: RMS(Cart)= 0.0000003032 RMS(Int)= 0.0000005448 +CONVERGED +done +Storing new coordinates .... done +The predicted energy change is .... -0.000000763 +Previously predicted energy change .... -0.000003438 +Actually observed energy change .... -0.000004150 +Ratio of predicted to observed change .... 1.207087205 +New trust radius .... 0.466666667 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0000041497 0.0000050000 YES + RMS gradient 0.0000225696 0.0001000000 YES + MAX gradient 0.0000378049 0.0003000000 YES + RMS step 0.0812281307 0.0020000000 NO + MAX step 0.1286421790 0.0040000000 NO + ........................................................ + Max(Bonds) 0.0681 Max(Angles) 0.08 + Max(Dihed) 0.00 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(H 1,O 0) 4.1611 -0.023006 0.0678 4.2290 + 2. B(H 2,O 0) 0.9000 -0.051180 0.0000 0.9000 C + 3. B(H 2,H 1) 3.3032 0.022969 0.0681 3.3713 + 4. A(H 1,O 0,H 2) 15.61 -0.003882 0.08 15.69 + 5. A(O 0,H 2,H 1) 160.19 0.007386 -0.01 160.18 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 7.496 %) +Internal coordinates : 0.000 s ( 0.437 %) +B/P matrices and projection : 0.000 s ( 3.193 %) +Hessian update/contruction : 0.001 s (48.706 %) +Making the step : 0.000 s ( 1.143 %) +Converting the step to Cartesian: 0.000 s ( 1.042 %) +Storing new data : 0.000 s (16.538 %) +Checking convergence : 0.000 s ( 0.370 %) +Final printing : 0.001 s (20.975 %) +Total time : 0.003 s + +Time for energy+gradient : 12.143 s +Time for complete geometry iter : 13.445 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 27 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + O -1.559031 -0.012743 -0.004254 + H 2.429404 -1.418700 -0.004254 + H -0.660941 -0.071353 -0.004254 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 O 8.0000 0 15.999 -2.946142 -0.024081 -0.008039 + 1 H 1.0000 0 1.008 4.590909 -2.680954 -0.008039 + 2 H 1.0000 0 1.008 -1.248998 -0.134837 -0.008039 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + H 1 0 0 4.228987076045 0.00000000 0.00000000 + H 1 2 0 0.899999973667 15.68411989 0.00000000 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + H 1 0 0 7.991627397618 0.00000000 0.00000000 + H 1 2 0 1.700753470766 15.68411989 0.00000000 + + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021, v3 2022-2024 +------------------------------------------------------------------------------ + + +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 3 +Number of basis functions ... 47 +Number of shells ... 25 +Maximum angular momentum ... 2 +Integral batch strategy ... SHARK/LIBINT Hybrid +RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) +Printlevel ... 1 +Contraction scheme used ... PARTIAL GENERAL contraction +Prescreening option ... SCHWARTZ + Thresh ... 2.500e-11 + Tcut ... 2.500e-12 + Tpresel ... 2.500e-12 +Coulomb Range Separation ... NOT USED +Exchange Range Separation ... NOT USED +Multipole approximations ... NOT USED +Finite Nucleus Model ... NOT USED +CABS basis ... NOT available +Auxiliary Coulomb fitting basis ... NOT available +Auxiliary J/K fitting basis ... NOT available +Auxiliary Correlation fitting basis ... NOT available +Auxiliary 'external' fitting basis ... NOT available + +Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 25 +Save PGC pre-screening integrals ... done ( 0.0 sec) Dimension = 25 +Calculate PGC overlap integrals ... done ( 0.0 sec) Dimension = 19 +Calculating pre-screening integrals (ORCA) ... done ( 0.1 sec) Dimension = 19 +Check shell pair data ... done ( 0.0 sec) +Shell pair information +Shell pair cut-off parameter TPreSel ... 2.5e-12 +Total number of shell pairs ... 325 +Shell pairs after pre-screening ... 311 +Total number of primitive shell pairs ... 505 +Primitive shell pairs kept ... 455 + la=0 lb=0: 129 shell pairs + la=1 lb=0: 105 shell pairs + la=1 lb=1: 28 shell pairs + la=2 lb=0: 32 shell pairs + la=2 lb=1: 14 shell pairs + la=2 lb=2: 3 shell pairs + +Calculating one electron integrals ... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 5.861811111392 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 2.787e-03 +Time for diagonalization ... 0.000 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.001 sec +Total time needed ... 0.005 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit +Diffuse basis detected: some atoms will have their outermost + angular grid increased by 1. + +Total number of grid points ... 13599 +Total number of batches ... 214 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4533 + +--------------------- +SHARK GRID GENERATION +--------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit +Diffuse basis detected: some atoms will have their outermost + angular grid increased by 1. +Steep s-basis detected: some atoms will have their radial + grid points doubled. + +Total number of grid points ... 20151 +Total number of batches ... 316 +Average number of points per batch ... 63 +Average number of grid points per atom ... 6717 +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 0.2 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 11.4 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +Occupation numbers will be reassigned to an Aufbau configuration + **** ENERGY FILE WAS UPDATED (ho-h_cas_aDZ_scanSA.en.tmp) **** +Finished Guess after 0.3 sec +Maximum memory used throughout the entire GUESS-calculation: 3.6 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + ORCA-CASSCF +------------------------------------------------------------------------------- + +Setting up the integral package ... Building the CAS space ... done (35 configurations for Mult=3) +Building the CAS space ... done (45 configurations for Mult=1) + +SYSTEM-SPECIFIC SETTINGS: +Number of active electrons ... 6 +Number of active orbitals ... 5 +Total number of electrons ... 10 +Total number of orbitals ... 41 + +Determined orbital ranges: + Internal 0 - 1 ( 2 orbitals) + Active 2 - 6 ( 5 orbitals) + External 7 - 40 ( 34 orbitals) +Number of rotation parameters ... 248 + +CI-STEP: +CI strategy ... General CI +Number of multiplicity blocks ... 2 +BLOCK 0 WEIGHT= 0.5000 + Multiplicity ... 3 + #(Configurations) ... 35 + #(CSFs) ... 45 + #(Roots) ... 1 + ROOT=0 WEIGHT= 0.500000 + +BLOCK 1 WEIGHT= 0.5000 + Multiplicity ... 1 + #(Configurations) ... 45 + #(CSFs) ... 50 + #(Roots) ... 2 + ROOT=0 WEIGHT= 0.250000 + ROOT=1 WEIGHT= 0.250000 + + PrintLevel ... 1 + N(GuessMat) ... 2048 + MaxDim(CI) ... 10 + MaxIter(CI) ... 64 + Energy Tolerance CI ... 2.50e-09 + Residual Tolerance CI ... 2.50e-09 + Shift(CI) ... 1.00e-04 + +INTEGRAL-TRANSFORMATION-STEP: + Algorithm ... EXACT + +ORBITAL-IMPROVEMENT-STEP: + Algorithm ... SuperCI(PT) + Default Parametrization ... CAYLEY + Act-Act rotations ... depends on algorithm used + + Note: SuperCI(PT) will ignore FreezeIE, FreezeAct and FreezeGrad. In general Default settings are encouraged. + In conjunction with ShiftUp, ShiftDn or GradScaling the performance of SuperCI(PT) is less optimal. + + MaxRot ... 2.00e-01 + Max. no of vectors (DIIS) ... 15 + DThresh (cut-off) metric ... 1.00e-06 + Switch step at gradient ... 3.00e-02 + Switch step at iteration ... 50 + Switch step to ... SuperCI(PT) + +SCF-SETTINGS: + Incremental ... on + RIJCOSX approximation ... off + RI-JK approximation ... off + AO integral handling ... DIRECT + Integral Neglect Thresh ... 2.50e-11 + Primitive cutoff TCut ... 2.50e-12 + Energy convergence tolerance ... 2.50e-08 + Orbital gradient convergence ... 2.50e-04 + Max. number of iterations ... 75 + + +FINAL ORBITALS: + Active Orbitals ... natural + Internal Orbitals ... canonical + External Orbitals ... canonical + +------------------ +CAS-SCF ITERATIONS +------------------ + + +MACRO-ITERATION 1: + --- Inactive Energy E0 = -63.68854437 Eh +CI-ITERATION 0: + -75.907847210 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.907836914 0.000000000000 ( 0.00) + -75.898681191 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + + <<<<<<<<<<<<<<<<<>>>>>>>>>>>>>>>>> + +BLOCK 0 MULT= 3 NROOTS= 1 +ROOT 0: E= -75.9078472099 Eh + 0.99502 [ 34]: 22110 + 0.00305 [ 22]: 20112 + +BLOCK 1 MULT= 1 NROOTS= 2 +ROOT 0: E= -75.9078369136 Eh + 0.99501 [ 43]: 22110 + 0.00305 [ 27]: 20112 +ROOT 1: E= -75.8986811908 Eh 0.249 eV 2009.4 cm**-1 + 0.99738 [ 38]: 21210 + + <<<<<<<<<<<<<<<<<>>>>>>>>>>>>>>>>> + + E(CAS)= -75.905553131 Eh DE= 0.000000e+00 + --- Energy gap subspaces: Ext-Act = -1.070 Act-Int = -0.320 + N(occ)= 1.99781 1.74410 1.24995 0.99999 0.00815 + ||g|| = 3.155978e-03 Max(G)= 1.823684e-03 Rot=5,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.001368547 Max(X)(5,1) = 0.000941218 + --- SFit(Active Orbitals) + +MACRO-ITERATION 2: + --- Inactive Energy E0 = -63.68795844 Eh +CI-ITERATION 0: + -75.907848011 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.907839241 0.000000000000 ( 0.00) + -75.898682817 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.905554520 Eh DE= -1.388806e-06 + --- Energy gap subspaces: Ext-Act = -1.070 Act-Int = -0.321 + N(occ)= 1.99781 1.74410 1.24995 0.99999 0.00815 + ||g|| = 6.337335e-04 Max(G)= 3.135009e-04 Rot=5,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.000829564 Max(X)(2,1) = 0.000748095 + --- SFit(Active Orbitals) + +MACRO-ITERATION 3: + --- Inactive Energy E0 = -63.68709177 Eh +CI-ITERATION 0: + -75.907847774 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.907839294 0.000000000000 ( 0.00) + -75.898683627 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.905554617 Eh DE= -9.749833e-08 + --- Energy gap subspaces: Ext-Act = -1.070 Act-Int = -0.322 + N(occ)= 1.99782 1.74410 1.24995 0.99999 0.00815 + ||g|| = 1.669542e-04 Max(G)= 7.516296e-05 Rot=3,1 + ---- THE CAS-SCF GRADIENT HAS CONVERGED ---- + --- FINALIZING ORBITALS --- + ---- DOING ONE FINAL ITERATION FOR PRINTING ---- + --- Canonicalize Internal Space + --- Canonicalize External Space + +MACRO-ITERATION 4: + --- Inactive Energy E0 = -63.68709177 Eh + --- All densities will be recomputed +CI-ITERATION 0: + -75.907847774 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.907839294 0.000000000000 ( 0.00) + -75.898683627 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.905554617 Eh DE= -1.563194e-13 + --- Energy gap subspaces: Ext-Act = -1.070 Act-Int = -0.322 + N(occ)= 1.99782 1.74410 1.24995 0.99999 0.00815 + ||g|| = 1.669542e-04 Max(G)= 7.515689e-05 Rot=3,1 +-------------- +CASSCF RESULTS +-------------- + +Final CASSCF energy : -75.905554617 Eh -2065.4951 eV + + +--------------------------------------------- +CAS-SCF STATES FOR BLOCK 0 MULT= 3 NROOTS= 1 +--------------------------------------------- + +ROOT 0: E= -75.9078477741 Eh + 0.99502 [ 34]: 22110 + 0.00305 [ 22]: 20112 + + +--------------------------------------------- +CAS-SCF STATES FOR BLOCK 1 MULT= 1 NROOTS= 2 +--------------------------------------------- + +ROOT 0: E= -75.9078392943 Eh + 0.99501 [ 43]: 22110 + 0.00305 [ 27]: 20112 +ROOT 1: E= -75.8986836270 Eh 0.249 eV 2009.4 cm**-1 + 0.99739 [ 38]: 21210 + + +----------------------------- +SA-CASSCF TRANSITION ENERGIES +------------------------------ + +LOWEST ROOT (ROOT 0 ,MULT 3) = -75.907847774 Eh -2065.558 eV + +STATE ROOT MULT DE/a.u. DE/eV DE/cm**-1 + 1: 0 1 0.000008 0.000 1.9 + 2: 1 1 0.009164 0.249 2011.3 + + +-------------- +DENSITY MATRIX +-------------- + + 0 1 2 3 4 + 0 1.997816 0.000000 -0.000000 -0.000000 0.000000 + 1 0.000000 1.744098 -0.000000 0.000000 -0.000000 + 2 -0.000000 -0.000000 1.249950 0.000000 0.000000 + 3 -0.000000 0.000000 0.000000 0.999990 0.000000 + 4 0.000000 -0.000000 0.000000 0.000000 0.008147 +Trace of the electron density: 6.000000 +Extracting Spin-Density from 2-RDM (MULT=3) ... done +Extracting Spin-Density from 2-RDM (MULT=1) ... done + +------------------- +SPIN-DENSITY MATRIX +------------------- + + 0 1 2 3 4 + 0 0.000039 -0.000054 -0.000000 0.000018 -0.002627 + 1 -0.000054 0.000070 0.000000 0.001040 0.005811 + 2 -0.000000 0.000000 0.499856 0.000000 0.000000 + 3 0.000018 0.001040 0.000000 0.499998 0.000025 + 4 -0.002627 0.005811 0.000000 0.000025 0.000037 +Trace of the spin density: 1.000000 + +----------------- +ENERGY COMPONENTS +----------------- + +One electron energy : -115.951913783 Eh -3155.2120 eV +Two electron energy : 34.184548055 Eh 930.2088 eV +Nuclear repulsion energy : 5.861811111 Eh 159.5080 eV + ---------------- + -75.905554617 + +Kinetic energy : 75.953355905 Eh 2066.7959 eV +Potential energy : -151.858910523 Eh -4132.2910 eV +Virial ratio : -1.999370649 + ---------------- + -75.905554617 + +Core energy : -63.687091770 Eh -1733.0139 eV + + +---------------------------- +LOEWDIN REDUCED ACTIVE MOs +---------------------------- + + 0 1 2 3 4 5 + -20.61667 -0.85640 -1.17861 -0.46967 -0.32828 -0.20064 + 2.00000 2.00000 1.99782 1.74410 1.24995 0.99999 + -------- -------- -------- -------- -------- -------- + 0 O s 99.3 2.6 73.4 0.0 0.0 0.0 + 0 O pz 0.0 0.0 0.0 0.0 92.4 0.0 + 0 O px 0.0 63.9 10.1 0.5 0.0 0.1 + 0 O py 0.0 0.4 0.0 91.2 0.0 0.0 + 1 H s 0.0 0.0 0.0 0.0 0.0 99.4 + 2 H s 0.1 29.1 6.0 0.0 0.0 0.4 + 2 H pz 0.0 0.0 0.0 0.0 7.6 0.0 + 2 H px 0.6 2.7 10.4 0.0 0.0 0.1 + 2 H py 0.0 0.0 0.0 8.3 0.0 0.0 + + 6 7 8 9 10 11 + 1.12566 0.05534 0.08594 0.17043 0.19400 0.22427 + 0.00815 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 O s 18.5 1.1 0.3 8.0 0.0 29.0 + 0 O pz 0.0 0.0 0.0 0.0 94.7 0.0 + 0 O px 1.2 0.4 0.6 68.9 0.0 16.9 + 0 O py 60.7 1.7 0.1 0.3 0.0 35.2 + 1 H s 0.0 14.5 83.5 0.4 0.0 0.3 + 1 H px 0.0 1.1 2.8 7.2 0.0 1.0 + 2 H s 3.5 79.2 11.9 6.1 0.0 11.1 + 2 H px 1.8 1.7 0.1 7.8 0.0 4.1 + 2 H py 9.7 0.2 0.1 0.1 0.0 0.9 + + +------------------------------------------------------------- + Forming the transition density ... done in 0.0 sec +------------------------------------------------------------- +Memory for address arrays ... done +Make address arrays ... done +Memory for buffers ... done +Setting up spin-function prototypes ... (MAXOPEN=4) 2 4 6 done +Trivial cases - DOMO's ... done ( 0.0 MB) +Number of open shells ... 2 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Number of open shells ... 4 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Coupling container construction done +Memory for address arrays ... done +Make address arrays ... done +Memory for buffers ... done +Setting up spin-function prototypes ... (MAXOPEN=4) 0 2 4 6 done +Trivial cases - DOMO's ... done ( 0.0 MB) +Number of open shells ... 0 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Number of open shells ... 2 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Number of open shells ... 4 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Coupling container construction done + +-------------- +CASSCF TIMINGS +-------------- + +Total time ... 4.0 sec +Sum of individual times ... 3.5 sec ( 86.5%) + +Calculation of AO operators + F(Core) operator ... 0.0 sec ( 0.5%) + G(Act) operator ... 0.0 sec ( 0.5%) +Calculation of MO transformed quantities + J(MO) operators ... 1.9 sec ( 48.3%) + AO->MO one electron integrals ... 0.0 sec ( 0.0%) +Configuration interaction steps + CI-setup phase ... 0.2 sec ( 4.9%) + CI-solution phase ... 1.3 sec ( 31.1%) + Generation of densities ... 0.0 sec ( 0.6%) +Orbital improvement steps + Orbital gradient ... 0.0 sec ( 0.1%) + O(1) converger ... 0.0 sec ( 0.3%) +CPCM steps + Total CPCM time ... 0.0 sec ( 0.1%) +Properties ... 0.0 sec ( 0.2%) + SOC integral calculation ... 0.0 sec ( 0.0%) + SSC RMEs (incl. integrals) ... 0.0 sec ( 0.0%) + SOC RMEs ... 0.0 sec ( 0.0%) + +Maximum memory used throughout the entire CASSCF-calculation: 42.1 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +------------------------------------------------------------------------------ + ORCA PROPERTY INTEGRAL CALCULATIONS +------------------------------------------------------------------------------ + +GBWName ... ho-h_cas_aDZ_scanSA.gbw +Number of atoms ... 3 +Number of basis functions ... 47 +Max core memory ... 2000 MB + +Dipole integrals ... YES +Quadrupole integrals ... NO +Linear momentum integrals ... NO +Angular momentum integrals ... YES +Higher moments length integrals ... NO +Higher moments velocity integrals ... NO +Kinetic energy integrals ... NO +GIAO right hand sides ... NO +GIAO dipole derivative integrals ... NO +SOC integrals ... NO +EPR diamagnetic integrals (GIAO) ... NO +EPR gauge integrals ... NO +Field gradient integrals ... NO ( 0 nuclei) +Spin-dipole/Fermi contact integrals ... NO ( 0 nuclei) +Contact density integrals ... NO ( 0 nuclei) +Nucleus-orbit integrals ... NO ( 0 nuclei) +Geometric perturbations ... NO ( 3 nuclei) + +Choice of electric origin ... Center of mass +Position of electric origin ... ( -2.4295, -0.1789, -0.0080) +Choice of magnetic origin ... GIAO +Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) + +Calculating integrals ... Electric Dipole (Length) done ( 0.0 sec) +Calculating integrals ... Angular Momentum (ElOri) done ( 0.0 sec) + +Property integrals calculated in 0.0 sec + +Maximum memory used throughout the entire PROPINT-calculation: 3.7 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + ORCA-CASSCF +------------------------------------------------------------------------------- + +Setting up the integral package ... done + + +========================================== +CASSCF UV, CD spectra and dipole moments +========================================== +Calculating Transition_Moments ... + +-------------- +CASSCF TIMINGS +-------------- + +Total time ... 0.3 sec +Sum of individual times ... 0.3 sec ( 94.7%) + +Calculation of AO operators +Calculation of MO transformed quantities +Configuration interaction steps + CI-setup phase ... 0.3 sec ( 94.7%) +Orbital improvement steps + +Maximum memory used throughout the entire CASSCF-calculation: 40.5 MB + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -75.905554617356 +------------------------- -------------------- + + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) +Two-electron gradient (SHARK) ... done ( 0.0 sec) + +WARNING: THERE ARE 3 CONSTRAINED CARTESIAN COORDINATES + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 O : 0.073048908 -0.004824877 0.000000000 + 2 H : -0.000005943 -0.000004537 0.000000000 + 3 H : -0.073042965 0.004829414 -0.000000000 + +Difference to translation invariance: + : 0.0000000000 0.0000000000 0.0000000000 + +Difference to rotation invariance: + : -0.0000000000 0.0000000000 0.0000562327 + +Norm of the Cartesian gradient ... 0.1035278733 +RMS gradient ... 0.0345092911 +MAX gradient ... 0.0730489083 + +------- +TIMINGS +------- + +Total SCF gradient time .... 0.025 sec + +Densities .... 0.002 sec ( 6.2%) +One electron gradient .... 0.005 sec ( 18.4%) +Two electron gradient .... 0.017 sec ( 68.9%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 18.8 MB +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (2022 redundants) done +Validating the new internal coordinates .... (2022 redundants) done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 3 +Number of internal coordinates .... 5 +Current Energy .... -75.905554617 Eh +Current gradient norm .... 0.103527873 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.467 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.997560871 +Lowest eigenvalues of augmented Hessian: + -0.000000161 0.000032434 2.433309574 221.628346533 999.993520075 +Length of the computed step .... 0.069972598 +The final length of the internal step .... 0.069972598 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0312926969 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0134728170 RMS(Int)= 0.0312928011 +Imposing constraints: + Iter 0: RMS(Cart)= 0.0000000740 RMS(Int)= 0.0000001328 +CONVERGED +done +Storing new coordinates .... done +The predicted energy change is .... -0.000000081 +Previously predicted energy change .... -0.000000763 +Actually observed energy change .... -0.000000954 +Ratio of predicted to observed change .... 1.250555737 +New trust radius .... 0.466666667 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0000009538 0.0000050000 YES + RMS gradient 0.0000300900 0.0001000000 YES + MAX gradient 0.0000509549 0.0003000000 YES + RMS step 0.0312926969 0.0020000000 NO + MAX step 0.0495531201 0.0040000000 NO + ........................................................ + Max(Bonds) 0.0262 Max(Angles) 0.03 + Max(Dihed) 0.00 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(H 1,O 0) 4.2290 -0.022997 0.0261 4.2551 + 2. B(H 2,O 0) 0.9000 -0.051201 -0.0000 0.9000 C + 3. B(H 2,H 1) 3.3713 0.022969 0.0262 3.3975 + 4. A(H 1,O 0,H 2) 15.68 -0.003919 0.03 15.71 + 5. A(O 0,H 2,H 1) 160.18 0.007368 -0.00 160.17 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 8.027 %) +Internal coordinates : 0.000 s ( 0.424 %) +B/P matrices and projection : 0.000 s ( 3.289 %) +Hessian update/contruction : 0.001 s (48.621 %) +Making the step : 0.000 s ( 1.379 %) +Converting the step to Cartesian: 0.000 s ( 0.919 %) +Storing new data : 0.000 s (15.523 %) +Checking convergence : 0.000 s ( 0.283 %) +Final printing : 0.001 s (21.464 %) +Total time : 0.003 s + +Time for energy+gradient : 12.924 s +Time for complete geometry iter : 14.240 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 28 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + O -1.567172 -0.009701 -0.004254 + H 2.445668 -1.425061 -0.004254 + H -0.669064 -0.068034 -0.004254 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 O 8.0000 0 15.999 -2.961525 -0.018332 -0.008039 + 1 H 1.0000 0 1.008 4.621642 -2.692975 -0.008039 + 2 H 1.0000 0 1.008 -1.264348 -0.128566 -0.008039 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + H 1 0 0 4.255128887234 0.00000000 0.00000000 + H 1 2 0 0.899999978605 15.71193349 0.00000000 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + H 1 0 0 8.041028261409 0.00000000 0.00000000 + H 1 2 0 1.700753480098 15.71193349 0.00000000 + + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021, v3 2022-2024 +------------------------------------------------------------------------------ + + +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 3 +Number of basis functions ... 47 +Number of shells ... 25 +Maximum angular momentum ... 2 +Integral batch strategy ... SHARK/LIBINT Hybrid +RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) +Printlevel ... 1 +Contraction scheme used ... PARTIAL GENERAL contraction +Prescreening option ... SCHWARTZ + Thresh ... 2.500e-11 + Tcut ... 2.500e-12 + Tpresel ... 2.500e-12 +Coulomb Range Separation ... NOT USED +Exchange Range Separation ... NOT USED +Multipole approximations ... NOT USED +Finite Nucleus Model ... NOT USED +CABS basis ... NOT available +Auxiliary Coulomb fitting basis ... NOT available +Auxiliary J/K fitting basis ... NOT available +Auxiliary Correlation fitting basis ... NOT available +Auxiliary 'external' fitting basis ... NOT available + +Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 25 +Save PGC pre-screening integrals ... done ( 0.0 sec) Dimension = 25 +Calculate PGC overlap integrals ... done ( 0.0 sec) Dimension = 19 +Calculating pre-screening integrals (ORCA) ... done ( 0.1 sec) Dimension = 19 +Check shell pair data ... done ( 0.0 sec) +Shell pair information +Shell pair cut-off parameter TPreSel ... 2.5e-12 +Total number of shell pairs ... 325 +Shell pairs after pre-screening ... 311 +Total number of primitive shell pairs ... 505 +Primitive shell pairs kept ... 455 + la=0 lb=0: 129 shell pairs + la=1 lb=0: 105 shell pairs + la=1 lb=1: 28 shell pairs + la=2 lb=0: 32 shell pairs + la=2 lb=1: 14 shell pairs + la=2 lb=2: 3 shell pairs + +Calculating one electron integrals ... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 5.854449575194 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 2.792e-03 +Time for diagonalization ... 0.001 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.001 sec +Total time needed ... 0.005 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit +Diffuse basis detected: some atoms will have their outermost + angular grid increased by 1. + +Total number of grid points ... 13599 +Total number of batches ... 214 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4533 + +--------------------- +SHARK GRID GENERATION +--------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit +Diffuse basis detected: some atoms will have their outermost + angular grid increased by 1. +Steep s-basis detected: some atoms will have their radial + grid points doubled. + +Total number of grid points ... 20151 +Total number of batches ... 316 +Average number of points per batch ... 63 +Average number of grid points per atom ... 6717 +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 0.3 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 11.4 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +Occupation numbers will be reassigned to an Aufbau configuration + **** ENERGY FILE WAS UPDATED (ho-h_cas_aDZ_scanSA.en.tmp) **** +Finished Guess after 0.3 sec +Maximum memory used throughout the entire GUESS-calculation: 3.6 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + ORCA-CASSCF +------------------------------------------------------------------------------- + +Setting up the integral package ... Building the CAS space ... done (35 configurations for Mult=3) +Building the CAS space ... done (45 configurations for Mult=1) + +SYSTEM-SPECIFIC SETTINGS: +Number of active electrons ... 6 +Number of active orbitals ... 5 +Total number of electrons ... 10 +Total number of orbitals ... 41 + +Determined orbital ranges: + Internal 0 - 1 ( 2 orbitals) + Active 2 - 6 ( 5 orbitals) + External 7 - 40 ( 34 orbitals) +Number of rotation parameters ... 248 + +CI-STEP: +CI strategy ... General CI +Number of multiplicity blocks ... 2 +BLOCK 0 WEIGHT= 0.5000 + Multiplicity ... 3 + #(Configurations) ... 35 + #(CSFs) ... 45 + #(Roots) ... 1 + ROOT=0 WEIGHT= 0.500000 + +BLOCK 1 WEIGHT= 0.5000 + Multiplicity ... 1 + #(Configurations) ... 45 + #(CSFs) ... 50 + #(Roots) ... 2 + ROOT=0 WEIGHT= 0.250000 + ROOT=1 WEIGHT= 0.250000 + + PrintLevel ... 1 + N(GuessMat) ... 2048 + MaxDim(CI) ... 10 + MaxIter(CI) ... 64 + Energy Tolerance CI ... 2.50e-09 + Residual Tolerance CI ... 2.50e-09 + Shift(CI) ... 1.00e-04 + +INTEGRAL-TRANSFORMATION-STEP: + Algorithm ... EXACT + +ORBITAL-IMPROVEMENT-STEP: + Algorithm ... SuperCI(PT) + Default Parametrization ... CAYLEY + Act-Act rotations ... depends on algorithm used + + Note: SuperCI(PT) will ignore FreezeIE, FreezeAct and FreezeGrad. In general Default settings are encouraged. + In conjunction with ShiftUp, ShiftDn or GradScaling the performance of SuperCI(PT) is less optimal. + + MaxRot ... 2.00e-01 + Max. no of vectors (DIIS) ... 15 + DThresh (cut-off) metric ... 1.00e-06 + Switch step at gradient ... 3.00e-02 + Switch step at iteration ... 50 + Switch step to ... SuperCI(PT) + +SCF-SETTINGS: + Incremental ... on + RIJCOSX approximation ... off + RI-JK approximation ... off + AO integral handling ... DIRECT + Integral Neglect Thresh ... 2.50e-11 + Primitive cutoff TCut ... 2.50e-12 + Energy convergence tolerance ... 2.50e-08 + Orbital gradient convergence ... 2.50e-04 + Max. number of iterations ... 75 + + +FINAL ORBITALS: + Active Orbitals ... natural + Internal Orbitals ... canonical + External Orbitals ... canonical + +------------------ +CAS-SCF ITERATIONS +------------------ + + +MACRO-ITERATION 1: + --- Inactive Energy E0 = -63.69090558 Eh +CI-ITERATION 0: + -75.907848001 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.907839577 0.000000000000 ( 0.00) + -75.898682477 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + + <<<<<<<<<<<<<<<<<>>>>>>>>>>>>>>>>> + +BLOCK 0 MULT= 3 NROOTS= 1 +ROOT 0: E= -75.9078480014 Eh + 0.99502 [ 34]: 22110 + 0.00305 [ 22]: 20112 + +BLOCK 1 MULT= 1 NROOTS= 2 +ROOT 0: E= -75.9078395775 Eh + 0.99501 [ 43]: 22110 + 0.00305 [ 27]: 20112 +ROOT 1: E= -75.8986824771 Eh 0.249 eV 2009.8 cm**-1 + 0.99739 [ 38]: 21210 + + <<<<<<<<<<<<<<<<<>>>>>>>>>>>>>>>>> + + E(CAS)= -75.905554514 Eh DE= 0.000000e+00 + --- Energy gap subspaces: Ext-Act = -1.071 Act-Int = -0.322 + N(occ)= 1.99782 1.74410 1.24995 0.99999 0.00815 + ||g|| = 1.172968e-03 Max(G)= 6.943446e-04 Rot=5,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.000838442 Max(X)(2,1) = 0.000636932 + --- SFit(Active Orbitals) + +MACRO-ITERATION 2: + --- Inactive Energy E0 = -63.69034501 Eh +CI-ITERATION 0: + -75.907848031 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.907840140 0.000000000000 ( 0.00) + -75.898682782 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.905554746 Eh DE= -2.316372e-07 + --- Energy gap subspaces: Ext-Act = -1.071 Act-Int = -0.323 + N(occ)= 1.99782 1.74410 1.24995 0.99999 0.00815 + ||g|| = 2.850820e-04 Max(G)= 1.229555e-04 Rot=5,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.000745925 Max(X)(2,1) = 0.000690398 + --- SFit(Active Orbitals) + +MACRO-ITERATION 3: + --- Inactive Energy E0 = -63.68963379 Eh +CI-ITERATION 0: + -75.907847950 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.907840154 0.000000000000 ( 0.00) + -75.898683060 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.905554778 Eh DE= -3.234649e-08 + --- Energy gap subspaces: Ext-Act = -1.070 Act-Int = -0.324 + N(occ)= 1.99782 1.74410 1.24995 0.99999 0.00815 + ||g|| = 1.069316e-04 Max(G)= 6.099107e-05 Rot=3,1 + ---- THE CAS-SCF GRADIENT HAS CONVERGED ---- + --- FINALIZING ORBITALS --- + ---- DOING ONE FINAL ITERATION FOR PRINTING ---- + --- Canonicalize Internal Space + --- Canonicalize External Space + +MACRO-ITERATION 4: + --- Inactive Energy E0 = -63.68963379 Eh + --- All densities will be recomputed +CI-ITERATION 0: + -75.907847950 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.907840154 0.000000000000 ( 0.00) + -75.898683060 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.905554778 Eh DE= 0.000000e+00 + --- Energy gap subspaces: Ext-Act = -1.070 Act-Int = -0.324 + N(occ)= 1.99782 1.74410 1.24995 0.99999 0.00815 + ||g|| = 1.069316e-04 Max(G)= -6.098885e-05 Rot=3,1 +-------------- +CASSCF RESULTS +-------------- + +Final CASSCF energy : -75.905554778 Eh -2065.4952 eV + + +--------------------------------------------- +CAS-SCF STATES FOR BLOCK 0 MULT= 3 NROOTS= 1 +--------------------------------------------- + +ROOT 0: E= -75.9078479497 Eh + 0.99502 [ 34]: 22110 + 0.00306 [ 22]: 20112 + + +--------------------------------------------- +CAS-SCF STATES FOR BLOCK 1 MULT= 1 NROOTS= 2 +--------------------------------------------- + +ROOT 0: E= -75.9078401540 Eh + 0.99501 [ 43]: 22110 + 0.00306 [ 27]: 20112 +ROOT 1: E= -75.8986830599 Eh 0.249 eV 2009.7 cm**-1 + 0.99740 [ 38]: 21210 + + +----------------------------- +SA-CASSCF TRANSITION ENERGIES +------------------------------ + +LOWEST ROOT (ROOT 0 ,MULT 3) = -75.907847950 Eh -2065.558 eV + +STATE ROOT MULT DE/a.u. DE/eV DE/cm**-1 + 1: 0 1 0.000008 0.000 1.7 + 2: 1 1 0.009165 0.249 2011.5 + + +-------------- +DENSITY MATRIX +-------------- + + 0 1 2 3 4 + 0 1.997818 0.000000 0.000000 -0.000000 0.000000 + 1 0.000000 1.744095 -0.000000 0.000000 -0.000000 + 2 0.000000 -0.000000 1.249950 -0.000000 0.000000 + 3 -0.000000 0.000000 -0.000000 0.999990 0.000000 + 4 0.000000 -0.000000 0.000000 0.000000 0.008147 +Trace of the electron density: 6.000000 +Extracting Spin-Density from 2-RDM (MULT=3) ... done +Extracting Spin-Density from 2-RDM (MULT=1) ... done + +------------------- +SPIN-DENSITY MATRIX +------------------- + + 0 1 2 3 4 + 0 0.000039 0.000054 -0.000000 0.000018 0.002630 + 1 0.000054 0.000070 0.000000 -0.001000 0.005813 + 2 -0.000000 0.000000 0.499856 0.000000 0.000000 + 3 0.000018 -0.001000 0.000000 0.499998 -0.000024 + 4 0.002630 0.005813 0.000000 -0.000024 0.000037 +Trace of the spin density: 1.000000 + +----------------- +ENERGY COMPONENTS +----------------- + +One electron energy : -115.937295009 Eh -3154.8142 eV +Two electron energy : 34.177290656 Eh 930.0114 eV +Nuclear repulsion energy : 5.854449575 Eh 159.3077 eV + ---------------- + -75.905554778 + +Kinetic energy : 75.953363521 Eh 2066.7961 eV +Potential energy : -151.858918300 Eh -4132.2912 eV +Virial ratio : -1.999370551 + ---------------- + -75.905554778 + +Core energy : -63.689633791 Eh -1733.0830 eV + + +---------------------------- +LOEWDIN REDUCED ACTIVE MOs +---------------------------- + + 0 1 2 3 4 5 + -20.61667 -0.85561 -1.17942 -0.46968 -0.32829 -0.20046 + 2.00000 2.00000 1.99782 1.74410 1.24995 0.99999 + -------- -------- -------- -------- -------- -------- + 0 O s 99.3 2.6 73.5 0.0 0.0 0.0 + 0 O pz 0.0 0.0 0.0 0.0 92.4 0.0 + 0 O px 0.0 64.0 10.1 0.5 0.0 0.1 + 0 O py 0.0 0.4 0.0 91.2 0.0 0.0 + 1 H s 0.0 0.0 0.0 0.0 0.0 99.4 + 2 H s 0.1 29.0 6.0 0.0 0.0 0.4 + 2 H pz 0.0 0.0 0.0 0.0 7.6 0.0 + 2 H px 0.6 2.7 10.4 0.0 0.0 0.1 + 2 H py 0.0 0.0 0.0 8.3 0.0 0.0 + + 6 7 8 9 10 11 + 1.12557 0.05507 0.08604 0.17031 0.19405 0.22432 + 0.00815 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 O s 18.5 1.1 0.3 7.9 0.0 29.2 + 0 O pz 0.0 0.0 0.0 0.0 94.8 0.0 + 0 O px 1.2 0.4 0.7 68.9 0.0 16.8 + 0 O py 60.7 1.7 0.1 0.3 0.0 35.2 + 1 H s 0.0 14.5 83.5 0.4 0.0 0.3 + 1 H px 0.0 1.1 2.7 7.1 0.0 0.9 + 2 H s 3.5 79.1 12.0 6.1 0.0 11.1 + 2 H px 1.8 1.7 0.1 7.8 0.0 4.1 + 2 H py 9.7 0.2 0.1 0.1 0.0 0.9 + + +------------------------------------------------------------- + Forming the transition density ... done in 0.0 sec +------------------------------------------------------------- +Memory for address arrays ... done +Make address arrays ... done +Memory for buffers ... done +Setting up spin-function prototypes ... (MAXOPEN=4) 2 4 6 done +Trivial cases - DOMO's ... done ( 0.0 MB) +Number of open shells ... 2 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Number of open shells ... 4 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Coupling container construction done +Memory for address arrays ... done +Make address arrays ... done +Memory for buffers ... done +Setting up spin-function prototypes ... (MAXOPEN=4) 0 2 4 6 done +Trivial cases - DOMO's ... done ( 0.0 MB) +Number of open shells ... 0 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Number of open shells ... 2 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Number of open shells ... 4 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Coupling container construction done + +-------------- +CASSCF TIMINGS +-------------- + +Total time ... 2.7 sec +Sum of individual times ... 2.2 sec ( 80.4%) + +Calculation of AO operators + F(Core) operator ... 0.0 sec ( 0.6%) + G(Act) operator ... 0.0 sec ( 0.7%) +Calculation of MO transformed quantities + J(MO) operators ... 0.9 sec ( 35.2%) + AO->MO one electron integrals ... 0.0 sec ( 0.0%) +Configuration interaction steps + CI-setup phase ... 0.2 sec ( 6.9%) + CI-solution phase ... 0.9 sec ( 34.9%) + Generation of densities ... 0.0 sec ( 0.2%) +Orbital improvement steps + Orbital gradient ... 0.0 sec ( 0.1%) + O(1) converger ... 0.0 sec ( 1.3%) +CPCM steps + Total CPCM time ... 0.0 sec ( 0.1%) +Properties ... 0.0 sec ( 0.2%) + SOC integral calculation ... 0.0 sec ( 0.0%) + SSC RMEs (incl. integrals) ... 0.0 sec ( 0.0%) + SOC RMEs ... 0.0 sec ( 0.0%) + +Maximum memory used throughout the entire CASSCF-calculation: 42.2 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +------------------------------------------------------------------------------ + ORCA PROPERTY INTEGRAL CALCULATIONS +------------------------------------------------------------------------------ + +GBWName ... ho-h_cas_aDZ_scanSA.gbw +Number of atoms ... 3 +Number of basis functions ... 47 +Max core memory ... 2000 MB + +Dipole integrals ... YES +Quadrupole integrals ... NO +Linear momentum integrals ... NO +Angular momentum integrals ... YES +Higher moments length integrals ... NO +Higher moments velocity integrals ... NO +Kinetic energy integrals ... NO +GIAO right hand sides ... NO +GIAO dipole derivative integrals ... NO +SOC integrals ... NO +EPR diamagnetic integrals (GIAO) ... NO +EPR gauge integrals ... NO +Field gradient integrals ... NO ( 0 nuclei) +Spin-dipole/Fermi contact integrals ... NO ( 0 nuclei) +Contact density integrals ... NO ( 0 nuclei) +Nucleus-orbit integrals ... NO ( 0 nuclei) +Geometric perturbations ... NO ( 3 nuclei) + +Choice of electric origin ... Center of mass +Position of electric origin ... ( -2.4423, -0.1742, -0.0080) +Choice of magnetic origin ... GIAO +Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) + +Calculating integrals ... Electric Dipole (Length) done ( 0.0 sec) +Calculating integrals ... Angular Momentum (ElOri) done ( 0.0 sec) + +Property integrals calculated in 0.0 sec + +Maximum memory used throughout the entire PROPINT-calculation: 3.7 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + ORCA-CASSCF +------------------------------------------------------------------------------- + +Setting up the integral package ... done + + +========================================== +CASSCF UV, CD spectra and dipole moments +========================================== +Calculating Transition_Moments ... + +-------------- +CASSCF TIMINGS +-------------- + +Total time ... 0.2 sec +Sum of individual times ... 0.2 sec ( 98.2%) + +Calculation of AO operators +Calculation of MO transformed quantities +Configuration interaction steps + CI-setup phase ... 0.2 sec ( 98.2%) +Orbital improvement steps +Properties ... 0.0 sec ( 0.0%) + SOC integral calculation ... 0.0 sec ( 0.0%) + SSC RMEs (incl. integrals) ... 0.0 sec ( 0.0%) + SOC RMEs ... 0.0 sec ( 0.0%) + +Maximum memory used throughout the entire CASSCF-calculation: 40.5 MB + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -75.905554778325 +------------------------- -------------------- + + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) +Two-electron gradient (SHARK) ... done ( 0.0 sec) + +WARNING: THERE ARE 3 CONSTRAINED CARTESIAN COORDINATES + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 O : 0.073050597 -0.004793212 0.000000000 + 2 H : -0.000003734 -0.000005106 0.000000000 + 3 H : -0.073046863 0.004798318 -0.000000000 + +Difference to translation invariance: + : 0.0000000000 0.0000000000 0.0000000000 + +Difference to rotation invariance: + : -0.0000000000 0.0000000000 0.0000426532 + +Norm of the Cartesian gradient ... 0.1035288983 +RMS gradient ... 0.0345096328 +MAX gradient ... 0.0730505972 + +------- +TIMINGS +------- + +Total SCF gradient time .... 0.023 sec + +Densities .... 0.002 sec ( 7.1%) +One electron gradient .... 0.004 sec ( 18.8%) +Two electron gradient .... 0.016 sec ( 68.5%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 18.8 MB +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (2022 redundants) done +Validating the new internal coordinates .... (2022 redundants) done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 3 +Number of internal coordinates .... 5 +Current Energy .... -75.905554778 Eh +Current gradient norm .... 0.103528898 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.467 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.999401708 +Lowest eigenvalues of augmented Hessian: + -0.000000028 0.000021935 2.406062280 203.900787192 999.944019109 +Length of the computed step .... 0.034607203 +The final length of the internal step .... 0.034607203 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0154768117 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0066634600 RMS(Int)= 0.0154768376 +Imposing constraints: + Iter 0: RMS(Cart)= 0.0000000244 RMS(Int)= 0.0000000438 +CONVERGED +done +Storing new coordinates .... done +The predicted energy change is .... -0.000000014 +Previously predicted energy change .... -0.000000081 +Actually observed energy change .... -0.000000161 +Ratio of predicted to observed change .... 1.993998367 +New trust radius .... 0.311111111 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0000001610 0.0000050000 YES + RMS gradient 0.0000256479 0.0001000000 YES + MAX gradient 0.0000434250 0.0003000000 YES + RMS step 0.0154768117 0.0020000000 NO + MAX step 0.0245042649 0.0040000000 NO + ........................................................ + Max(Bonds) 0.0130 Max(Angles) 0.01 + Max(Dihed) 0.00 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(H 1,O 0) 4.2551 -0.022992 0.0129 4.2681 + 2. B(H 2,O 0) 0.9000 -0.051209 0.0000 0.9000 C + 3. B(H 2,H 1) 3.3975 0.022967 0.0130 3.4105 + 4. A(H 1,O 0,H 2) 15.71 -0.003943 0.01 15.72 + 5. A(O 0,H 2,H 1) 160.17 0.007373 -0.00 160.17 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 8.741 %) +Internal coordinates : 0.000 s ( 0.544 %) +B/P matrices and projection : 0.000 s ( 3.163 %) +Hessian update/contruction : 0.001 s (48.639 %) +Making the step : 0.000 s ( 1.156 %) +Converting the step to Cartesian: 0.000 s ( 0.850 %) +Storing new data : 0.000 s (16.122 %) +Checking convergence : 0.000 s ( 0.306 %) +Final printing : 0.001 s (20.442 %) +Total time : 0.003 s + +Time for energy+gradient : 11.560 s +Time for complete geometry iter : 12.878 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 29 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + O -1.571198 -0.008190 -0.004254 + H 2.453712 -1.428205 -0.004254 + H -0.673082 -0.066400 -0.004254 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 O 8.0000 0 15.999 -2.969133 -0.015478 -0.008039 + 1 H 1.0000 0 1.008 4.636843 -2.698917 -0.008039 + 2 H 1.0000 0 1.008 -1.271941 -0.125478 -0.008039 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + H 1 0 0 4.268060245325 0.00000000 0.00000000 + H 1 2 0 0.899999976531 15.72486594 0.00000000 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + H 1 0 0 8.065464986742 0.00000000 0.00000000 + H 1 2 0 1.700753476180 15.72486594 0.00000000 + + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021, v3 2022-2024 +------------------------------------------------------------------------------ + + +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 3 +Number of basis functions ... 47 +Number of shells ... 25 +Maximum angular momentum ... 2 +Integral batch strategy ... SHARK/LIBINT Hybrid +RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) +Printlevel ... 1 +Contraction scheme used ... PARTIAL GENERAL contraction +Prescreening option ... SCHWARTZ + Thresh ... 2.500e-11 + Tcut ... 2.500e-12 + Tpresel ... 2.500e-12 +Coulomb Range Separation ... NOT USED +Exchange Range Separation ... NOT USED +Multipole approximations ... NOT USED +Finite Nucleus Model ... NOT USED +CABS basis ... NOT available +Auxiliary Coulomb fitting basis ... NOT available +Auxiliary J/K fitting basis ... NOT available +Auxiliary Correlation fitting basis ... NOT available +Auxiliary 'external' fitting basis ... NOT available + +Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 25 +Save PGC pre-screening integrals ... done ( 0.0 sec) Dimension = 25 +Calculate PGC overlap integrals ... done ( 0.0 sec) Dimension = 19 +Calculating pre-screening integrals (ORCA) ... done ( 0.1 sec) Dimension = 19 +Check shell pair data ... done ( 0.0 sec) +Shell pair information +Shell pair cut-off parameter TPreSel ... 2.5e-12 +Total number of shell pairs ... 325 +Shell pairs after pre-screening ... 311 +Total number of primitive shell pairs ... 505 +Primitive shell pairs kept ... 455 + la=0 lb=0: 129 shell pairs + la=1 lb=0: 105 shell pairs + la=1 lb=1: 28 shell pairs + la=2 lb=0: 32 shell pairs + la=2 lb=1: 14 shell pairs + la=2 lb=2: 3 shell pairs + +Calculating one electron integrals ... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 5.850843050676 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 2.795e-03 +Time for diagonalization ... 0.001 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.001 sec +Total time needed ... 0.005 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit +Diffuse basis detected: some atoms will have their outermost + angular grid increased by 1. + +Total number of grid points ... 13599 +Total number of batches ... 214 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4533 + +--------------------- +SHARK GRID GENERATION +--------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit +Diffuse basis detected: some atoms will have their outermost + angular grid increased by 1. +Steep s-basis detected: some atoms will have their radial + grid points doubled. + +Total number of grid points ... 20151 +Total number of batches ... 316 +Average number of points per batch ... 63 +Average number of grid points per atom ... 6717 +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 0.3 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 11.4 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +Occupation numbers will be reassigned to an Aufbau configuration + **** ENERGY FILE WAS UPDATED (ho-h_cas_aDZ_scanSA.en.tmp) **** +Finished Guess after 0.3 sec +Maximum memory used throughout the entire GUESS-calculation: 3.6 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + ORCA-CASSCF +------------------------------------------------------------------------------- + +Setting up the integral package ... Building the CAS space ... done (35 configurations for Mult=3) +Building the CAS space ... done (45 configurations for Mult=1) + +SYSTEM-SPECIFIC SETTINGS: +Number of active electrons ... 6 +Number of active orbitals ... 5 +Total number of electrons ... 10 +Total number of orbitals ... 41 + +Determined orbital ranges: + Internal 0 - 1 ( 2 orbitals) + Active 2 - 6 ( 5 orbitals) + External 7 - 40 ( 34 orbitals) +Number of rotation parameters ... 248 + +CI-STEP: +CI strategy ... General CI +Number of multiplicity blocks ... 2 +BLOCK 0 WEIGHT= 0.5000 + Multiplicity ... 3 + #(Configurations) ... 35 + #(CSFs) ... 45 + #(Roots) ... 1 + ROOT=0 WEIGHT= 0.500000 + +BLOCK 1 WEIGHT= 0.5000 + Multiplicity ... 1 + #(Configurations) ... 45 + #(CSFs) ... 50 + #(Roots) ... 2 + ROOT=0 WEIGHT= 0.250000 + ROOT=1 WEIGHT= 0.250000 + + PrintLevel ... 1 + N(GuessMat) ... 2048 + MaxDim(CI) ... 10 + MaxIter(CI) ... 64 + Energy Tolerance CI ... 2.50e-09 + Residual Tolerance CI ... 2.50e-09 + Shift(CI) ... 1.00e-04 + +INTEGRAL-TRANSFORMATION-STEP: + Algorithm ... EXACT + +ORBITAL-IMPROVEMENT-STEP: + Algorithm ... SuperCI(PT) + Default Parametrization ... CAYLEY + Act-Act rotations ... depends on algorithm used + + Note: SuperCI(PT) will ignore FreezeIE, FreezeAct and FreezeGrad. In general Default settings are encouraged. + In conjunction with ShiftUp, ShiftDn or GradScaling the performance of SuperCI(PT) is less optimal. + + MaxRot ... 2.00e-01 + Max. no of vectors (DIIS) ... 15 + DThresh (cut-off) metric ... 1.00e-06 + Switch step at gradient ... 3.00e-02 + Switch step at iteration ... 50 + Switch step to ... SuperCI(PT) + +SCF-SETTINGS: + Incremental ... on + RIJCOSX approximation ... off + RI-JK approximation ... off + AO integral handling ... DIRECT + Integral Neglect Thresh ... 2.50e-11 + Primitive cutoff TCut ... 2.50e-12 + Energy convergence tolerance ... 2.50e-08 + Orbital gradient convergence ... 2.50e-04 + Max. number of iterations ... 75 + + +FINAL ORBITALS: + Active Orbitals ... natural + Internal Orbitals ... canonical + External Orbitals ... canonical + +------------------ +CAS-SCF ITERATIONS +------------------ + + +MACRO-ITERATION 1: + --- Inactive Energy E0 = -63.69150409 Eh +CI-ITERATION 0: + -75.907848057 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.907840288 0.000000000000 ( 0.00) + -75.898682573 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + + <<<<<<<<<<<<<<<<<>>>>>>>>>>>>>>>>> + +BLOCK 0 MULT= 3 NROOTS= 1 +ROOT 0: E= -75.9078480572 Eh + 0.99502 [ 34]: 22110 + 0.00306 [ 22]: 20112 + +BLOCK 1 MULT= 1 NROOTS= 2 +ROOT 0: E= -75.9078402885 Eh + 0.99501 [ 43]: 22110 + 0.00306 [ 27]: 20112 +ROOT 1: E= -75.8986825728 Eh 0.249 eV 2009.9 cm**-1 + 0.99740 [ 38]: 21210 + + <<<<<<<<<<<<<<<<<>>>>>>>>>>>>>>>>> + + E(CAS)= -75.905554744 Eh DE= 0.000000e+00 + --- Energy gap subspaces: Ext-Act = -1.071 Act-Int = -0.324 + N(occ)= 1.99782 1.74409 1.24995 0.99999 0.00815 + ||g|| = 5.797036e-04 Max(G)= 3.453447e-04 Rot=5,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.000702813 Max(X)(2,1) = 0.000599796 + --- SFit(Active Orbitals) + +MACRO-ITERATION 2: + --- Inactive Energy E0 = -63.69095066 Eh +CI-ITERATION 0: + -75.907848063 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.907840550 0.000000000000 ( 0.00) + -75.898682571 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.905554812 Eh DE= -6.767412e-08 + --- Energy gap subspaces: Ext-Act = -1.071 Act-Int = -0.325 + N(occ)= 1.99782 1.74409 1.24995 0.99999 0.00815 + ||g|| = 1.496347e-04 Max(G)= 6.181807e-05 Rot=5,1 + ---- THE CAS-SCF GRADIENT HAS CONVERGED ---- + --- FINALIZING ORBITALS --- + ---- DOING ONE FINAL ITERATION FOR PRINTING ---- + --- Canonicalize Internal Space + --- Canonicalize External Space + +MACRO-ITERATION 3: + --- Inactive Energy E0 = -63.69095066 Eh + --- All densities will be recomputed +CI-ITERATION 0: + -75.907848063 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.907840550 0.000000000000 ( 0.00) + -75.898682571 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.905554812 Eh DE= 2.842171e-14 + --- Energy gap subspaces: Ext-Act = -1.071 Act-Int = -0.325 + N(occ)= 1.99782 1.74409 1.24995 0.99999 0.00815 + ||g|| = 1.496347e-04 Max(G)= 6.182092e-05 Rot=5,1 +-------------- +CASSCF RESULTS +-------------- + +Final CASSCF energy : -75.905554812 Eh -2065.4952 eV + + +--------------------------------------------- +CAS-SCF STATES FOR BLOCK 0 MULT= 3 NROOTS= 1 +--------------------------------------------- + +ROOT 0: E= -75.9078480627 Eh + 0.99502 [ 34]: 22110 + 0.00306 [ 22]: 20112 + + +--------------------------------------------- +CAS-SCF STATES FOR BLOCK 1 MULT= 1 NROOTS= 2 +--------------------------------------------- + +ROOT 0: E= -75.9078405502 Eh + 0.99501 [ 43]: 22110 + 0.00306 [ 27]: 20112 +ROOT 1: E= -75.8986825708 Eh 0.249 eV 2009.9 cm**-1 + 0.99740 [ 38]: 21210 + + +----------------------------- +SA-CASSCF TRANSITION ENERGIES +------------------------------ + +LOWEST ROOT (ROOT 0 ,MULT 3) = -75.907848063 Eh -2065.558 eV + +STATE ROOT MULT DE/a.u. DE/eV DE/cm**-1 + 1: 0 1 0.000008 0.000 1.6 + 2: 1 1 0.009165 0.249 2011.6 + + +-------------- +DENSITY MATRIX +-------------- + + 0 1 2 3 4 + 0 1.997819 -0.000000 0.000000 0.000000 0.000000 + 1 -0.000000 1.744094 0.000000 -0.000000 0.000000 + 2 0.000000 0.000000 1.249950 0.000000 0.000000 + 3 0.000000 -0.000000 0.000000 0.999991 -0.000000 + 4 0.000000 0.000000 0.000000 -0.000000 0.008147 +Trace of the electron density: 6.000000 +Extracting Spin-Density from 2-RDM (MULT=3) ... done +Extracting Spin-Density from 2-RDM (MULT=1) ... done + +------------------- +SPIN-DENSITY MATRIX +------------------- + + 0 1 2 3 4 + 0 0.000039 -0.000054 -0.000000 -0.000018 0.002631 + 1 -0.000054 0.000070 -0.000000 -0.000980 -0.005814 + 2 -0.000000 -0.000000 0.499856 -0.000000 -0.000000 + 3 -0.000018 -0.000980 -0.000000 0.499998 0.000023 + 4 0.002631 -0.005814 -0.000000 0.000023 0.000037 +Trace of the spin density: 1.000000 + +----------------- +ENERGY COMPONENTS +----------------- + +One electron energy : -115.930137348 Eh -3154.6194 eV +Two electron energy : 34.173739486 Eh 929.9147 eV +Nuclear repulsion energy : 5.850843051 Eh 159.2095 eV + ---------------- + -75.905554812 + +Kinetic energy : 75.953373484 Eh 2066.7964 eV +Potential energy : -151.858928296 Eh -4132.2915 eV +Virial ratio : -1.999370421 + ---------------- + -75.905554812 + +Core energy : -63.690950661 Eh -1733.1189 eV + + +---------------------------- +LOEWDIN REDUCED ACTIVE MOs +---------------------------- + + 0 1 2 3 4 5 + -20.61666 -0.85527 -1.17978 -0.46968 -0.32830 -0.20037 + 2.00000 2.00000 1.99782 1.74409 1.24995 0.99999 + -------- -------- -------- -------- -------- -------- + 0 O s 99.3 2.6 73.5 0.0 0.0 0.0 + 0 O pz 0.0 0.0 0.0 0.0 92.4 0.0 + 0 O px 0.0 64.0 10.0 0.5 0.0 0.1 + 0 O py 0.0 0.4 0.0 91.2 0.0 0.0 + 1 H s 0.0 0.0 0.0 0.0 0.0 99.4 + 2 H s 0.1 29.0 6.0 0.0 0.0 0.4 + 2 H pz 0.0 0.0 0.0 0.0 7.6 0.0 + 2 H px 0.6 2.7 10.4 0.0 0.0 0.1 + 2 H py 0.0 0.0 0.0 8.3 0.0 0.0 + + 6 7 8 9 10 11 + 1.12553 0.05494 0.08609 0.17026 0.19407 0.22434 + 0.00815 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 O s 18.5 1.1 0.3 7.9 0.0 29.3 + 0 O pz 0.0 0.0 0.0 0.0 94.8 0.0 + 0 O px 1.2 0.4 0.7 69.0 0.0 16.7 + 0 O py 60.7 1.7 0.1 0.3 0.0 35.3 + 1 H s 0.0 14.5 83.6 0.4 0.0 0.3 + 1 H px 0.0 1.1 2.7 7.1 0.0 0.9 + 2 H s 3.5 79.1 12.0 6.1 0.0 11.1 + 2 H px 1.8 1.7 0.1 7.8 0.0 4.1 + 2 H py 9.7 0.2 0.1 0.1 0.0 0.9 + + +------------------------------------------------------------- + Forming the transition density ... done in 0.0 sec +------------------------------------------------------------- +Memory for address arrays ... done +Make address arrays ... done +Memory for buffers ... done +Setting up spin-function prototypes ... (MAXOPEN=4) 2 4 6 done +Trivial cases - DOMO's ... done ( 0.0 MB) +Number of open shells ... 2 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Number of open shells ... 4 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Coupling container construction done +Memory for address arrays ... done +Make address arrays ... done +Memory for buffers ... done +Setting up spin-function prototypes ... (MAXOPEN=4) 0 2 4 6 done +Trivial cases - DOMO's ... done ( 0.0 MB) +Number of open shells ... 0 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Number of open shells ... 2 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Number of open shells ... 4 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Coupling container construction done + +-------------- +CASSCF TIMINGS +-------------- + +Total time ... 2.7 sec +Sum of individual times ... 2.2 sec ( 82.8%) + +Calculation of AO operators + F(Core) operator ... 0.0 sec ( 1.5%) + G(Act) operator ... 0.0 sec ( 0.9%) +Calculation of MO transformed quantities + J(MO) operators ... 0.8 sec ( 28.0%) + AO->MO one electron integrals ... 0.0 sec ( 0.0%) +Configuration interaction steps + CI-setup phase ... 0.2 sec ( 8.0%) + CI-solution phase ... 1.2 sec ( 43.3%) + Generation of densities ... 0.0 sec ( 0.2%) +Orbital improvement steps + Orbital gradient ... 0.0 sec ( 0.1%) + O(1) converger ... 0.0 sec ( 0.1%) +CPCM steps + Total CPCM time ... 0.0 sec ( 0.1%) +Properties ... 0.0 sec ( 0.7%) + SOC integral calculation ... 0.0 sec ( 0.0%) + SSC RMEs (incl. integrals) ... 0.0 sec ( 0.0%) + SOC RMEs ... 0.0 sec ( 0.0%) + +Maximum memory used throughout the entire CASSCF-calculation: 42.2 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +------------------------------------------------------------------------------ + ORCA PROPERTY INTEGRAL CALCULATIONS +------------------------------------------------------------------------------ + +GBWName ... ho-h_cas_aDZ_scanSA.gbw +Number of atoms ... 3 +Number of basis functions ... 47 +Max core memory ... 2000 MB + +Dipole integrals ... YES +Quadrupole integrals ... NO +Linear momentum integrals ... NO +Angular momentum integrals ... YES +Higher moments length integrals ... NO +Higher moments velocity integrals ... NO +Kinetic energy integrals ... NO +GIAO right hand sides ... NO +GIAO dipole derivative integrals ... NO +SOC integrals ... NO +EPR diamagnetic integrals (GIAO) ... NO +EPR gauge integrals ... NO +Field gradient integrals ... NO ( 0 nuclei) +Spin-dipole/Fermi contact integrals ... NO ( 0 nuclei) +Contact density integrals ... NO ( 0 nuclei) +Nucleus-orbit integrals ... NO ( 0 nuclei) +Geometric perturbations ... NO ( 3 nuclei) + +Choice of electric origin ... Center of mass +Position of electric origin ... ( -2.4486, -0.1718, -0.0080) +Choice of magnetic origin ... GIAO +Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) + +Calculating integrals ... Electric Dipole (Length) done ( 0.0 sec) +Calculating integrals ... Angular Momentum (ElOri) done ( 0.0 sec) + +Property integrals calculated in 0.0 sec + +Maximum memory used throughout the entire PROPINT-calculation: 3.7 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + ORCA-CASSCF +------------------------------------------------------------------------------- + +Setting up the integral package ... done + + +========================================== +CASSCF UV, CD spectra and dipole moments +========================================== +Calculating Transition_Moments ... + +-------------- +CASSCF TIMINGS +-------------- + +Total time ... 0.2 sec +Sum of individual times ... 0.2 sec ( 98.1%) + +Calculation of AO operators +Calculation of MO transformed quantities +Configuration interaction steps + CI-setup phase ... 0.2 sec ( 98.1%) +Orbital improvement steps + +Maximum memory used throughout the entire CASSCF-calculation: 40.6 MB + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -75.905554811589 +------------------------- -------------------- + + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) +Two-electron gradient (SHARK) ... done ( 0.0 sec) + +WARNING: THERE ARE 3 CONSTRAINED CARTESIAN COORDINATES + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 O : 0.073051557 -0.004783155 0.000000000 + 2 H : -0.000002532 -0.000005439 0.000000000 + 3 H : -0.073049025 0.004788595 -0.000000000 + +Difference to translation invariance: + : 0.0000000000 0.0000000000 0.0000000000 + +Difference to rotation invariance: + : -0.0000000000 0.0000000000 0.0000436185 + +Norm of the Cartesian gradient ... 0.1035301848 +RMS gradient ... 0.0345100616 +MAX gradient ... 0.0730515566 + +------- +TIMINGS +------- + +Total SCF gradient time .... 0.023 sec + +Densities .... 0.002 sec ( 7.9%) +One electron gradient .... 0.004 sec ( 18.7%) +Two electron gradient .... 0.016 sec ( 68.1%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 18.9 MB +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (2022 redundants) done +Validating the new internal coordinates .... (2022 redundants) done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 3 +Number of internal coordinates .... 5 +Current Energy .... -75.905554812 Eh +Current gradient norm .... 0.103530185 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.311 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.999995165 +Lowest eigenvalues of augmented Hessian: + -0.000000002 0.000025359 2.287028239 199.691502703 999.760054164 +Length of the computed step .... 0.003109753 +The final length of the internal step .... 0.003109753 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0013907238 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0005986852 RMS(Int)= 0.0013907236 +Imposing constraints: + Iter 0: RMS(Cart)= 0.0000000144 RMS(Int)= 0.0000000259 +CONVERGED +done +Storing new coordinates .... done +The predicted energy change is .... -0.000000001 +Previously predicted energy change .... -0.000000014 +Actually observed energy change .... -0.000000033 +Ratio of predicted to observed change .... 2.404156987 +New trust radius .... 0.207407407 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0000000333 0.0000050000 YES + RMS gradient 0.0000256888 0.0001000000 YES + MAX gradient 0.0000434843 0.0003000000 YES + RMS step 0.0013907238 0.0020000000 YES + MAX step 0.0022060793 0.0040000000 YES + ........................................................ + Max(Bonds) 0.0012 Max(Angles) 0.00 + Max(Dihed) 0.00 Max(Improp) 0.00 + --------------------------------------------------------------------- + + ***********************HURRAY******************** + *** THE OPTIMIZATION HAS CONVERGED *** + ************************************************* + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + + --- Optimized Parameters --- + (Angstroem and degrees) + + Definition OldVal dE/dq Step FinalVal + ---------------------------------------------------------------------------- + 1. B(H 1,O 0) 4.2681 -0.022990 -0.0012 4.2669 + 2. B(H 2,O 0) 0.9000 -0.051212 0.0000 0.9000 C + 3. B(H 2,H 1) 3.4105 0.022966 -0.0012 3.4093 + 4. A(H 1,O 0,H 2) 15.72 -0.003951 -0.00 15.72 + 5. A(O 0,H 2,H 1) 160.17 0.007372 0.00 160.17 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 7.892 %) +Internal coordinates : 0.000 s ( 0.513 %) +B/P matrices and projection : 0.000 s ( 3.016 %) +Hessian update/contruction : 0.002 s (48.893 %) +Making the step : 0.000 s ( 1.155 %) +Converting the step to Cartesian: 0.000 s ( 0.834 %) +Storing new data : 0.000 s (15.399 %) +Checking convergence : 0.000 s ( 0.225 %) +Final printing : 0.001 s (21.944 %) +Total time : 0.003 s + ******************************************************* + *** FINAL ENERGY EVALUATION AT THE STATIONARY POINT *** + *** (AFTER 29 CYCLES) *** + ******************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + O -1.570836 -0.008320 -0.004254 + H 2.452990 -1.427921 -0.004254 + H -0.672722 -0.066555 -0.004254 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 O 8.0000 0 15.999 -2.968450 -0.015722 -0.008039 + 1 H 1.0000 0 1.008 4.635479 -2.698380 -0.008039 + 2 H 1.0000 0 1.008 -1.271260 -0.125770 -0.008039 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + H 1 0 0 4.266900656950 0.00000000 0.00000000 + H 1 2 0 0.899999986020 15.72283555 0.00000000 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + H 1 0 0 8.063273682284 0.00000000 0.00000000 + H 1 2 0 1.700753494111 15.72283555 0.00000000 + +--------------------- +BASIS SET INFORMATION +--------------------- +There are 2 groups of distinct atoms + + Group 1 Type O : 18s5p2d contracted to 4s3p2d pattern {8811/311/11} + Group 2 Type H : 5s2p contracted to 3s2p pattern {311/11} + +Atom 0O basis set group => 1 +Atom 1H basis set group => 2 +Atom 2H basis set group => 2 + +------------------------- +BASIS SET IN INPUT FORMAT +------------------------- + + # Basis set for element : H + NewGTO H + S 3 + 1 13.0100000000 0.0334987264 + 2 1.9620000000 0.2348008012 + 3 0.4446000000 0.8136829579 + S 1 + 1 0.1220000000 1.0000000000 + S 1 + 1 0.0297400000 1.0000000000 + P 1 + 1 0.7270000000 1.0000000000 + P 1 + 1 0.1410000000 1.0000000000 + end; + + # Basis set for element : O + NewGTO O + S 8 + 1 11720.0000000000 0.0007096459 + 2 1759.0000000000 0.0054672723 + 3 400.8000000000 0.0278231186 + 4 113.7000000000 0.1047477397 + 5 37.0300000000 0.2829208464 + 6 13.2700000000 0.4484952387 + 7 5.0250000000 0.2708168852 + 8 1.0130000000 0.0154502916 + S 8 + 1 11720.0000000000 -0.0003144434 + 2 1759.0000000000 -0.0024821377 + 3 400.8000000000 -0.0123163554 + 4 113.7000000000 -0.0505389173 + 5 37.0300000000 -0.1393849033 + 6 13.2700000000 -0.3250774948 + 7 5.0250000000 -0.2298483076 + 8 1.0130000000 1.0953793468 + S 1 + 1 0.3023000000 1.0000000000 + S 1 + 1 0.0789600000 1.0000000000 + P 3 + 1 17.7000000000 0.0626791663 + 2 3.8540000000 0.3335365659 + 3 1.0460000000 0.7412396416 + P 1 + 1 0.2753000000 1.0000000000 + P 1 + 1 0.0685600000 1.0000000000 + D 1 + 1 1.1850000000 1.0000000000 + D 1 + 1 0.3320000000 1.0000000000 + end; + + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA STARTUP CALCULATIONS +------------------------------------------------------------------------------ +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021, v3 2022-2024 +------------------------------------------------------------------------------ + + +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 3 +Number of basis functions ... 47 +Number of shells ... 25 +Maximum angular momentum ... 2 +Integral batch strategy ... SHARK/LIBINT Hybrid +RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) +Printlevel ... 1 +Contraction scheme used ... PARTIAL GENERAL contraction +Prescreening option ... SCHWARTZ + Thresh ... 2.500e-11 + Tcut ... 2.500e-12 + Tpresel ... 2.500e-12 +Coulomb Range Separation ... NOT USED +Exchange Range Separation ... NOT USED +Multipole approximations ... NOT USED +Finite Nucleus Model ... NOT USED +CABS basis ... NOT available +Auxiliary Coulomb fitting basis ... NOT available +Auxiliary J/K fitting basis ... NOT available +Auxiliary Correlation fitting basis ... NOT available +Auxiliary 'external' fitting basis ... NOT available + +Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 25 +Save PGC pre-screening integrals ... done ( 0.0 sec) Dimension = 25 +Calculate PGC overlap integrals ... done ( 0.0 sec) Dimension = 19 +Calculating pre-screening integrals (ORCA) ... done ( 0.1 sec) Dimension = 19 +Check shell pair data ... done ( 0.0 sec) +Shell pair information +Shell pair cut-off parameter TPreSel ... 2.5e-12 +Total number of shell pairs ... 325 +Shell pairs after pre-screening ... 311 +Total number of primitive shell pairs ... 505 +Primitive shell pairs kept ... 455 + la=0 lb=0: 129 shell pairs + la=1 lb=0: 105 shell pairs + la=1 lb=1: 28 shell pairs + la=2 lb=0: 32 shell pairs + la=2 lb=1: 14 shell pairs + la=2 lb=2: 3 shell pairs + +Calculating one electron integrals ... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 5.851165690812 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 2.794e-03 +Time for diagonalization ... 0.000 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.001 sec +Total time needed ... 0.005 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit +Diffuse basis detected: some atoms will have their outermost + angular grid increased by 1. + +Total number of grid points ... 13599 +Total number of batches ... 214 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4533 + +--------------------- +SHARK GRID GENERATION +--------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit +Diffuse basis detected: some atoms will have their outermost + angular grid increased by 1. +Steep s-basis detected: some atoms will have their radial + grid points doubled. + +Total number of grid points ... 20151 +Total number of batches ... 316 +Average number of points per batch ... 63 +Average number of grid points per atom ... 6717 +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 0.3 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 11.4 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + ORCA GUESS + Start orbitals & Density for SCF / CASSCF +------------------------------------------------------------------------------- + +------------ +SCF SETTINGS +------------ +Hamiltonian: + Ab initio Hamiltonian Method .... Hartree-Fock(GTOs) + + +General Settings: + Integral files IntName .... ho-h_cas_aDZ_scanSA + Hartree-Fock type HFTyp .... CASSCF + Total Charge Charge .... 0 + Multiplicity Mult .... 1 + Number of Electrons NEL .... 10 + Basis Dimension Dim .... 41 + Nuclear Repulsion ENuc .... 5.8511656908 Eh + +--------------------- +INITIAL GUESS: MOREAD +--------------------- +Guess MOs are being read from file: ho-h_cas_aDZ_scanSA.gbw +Input Geometry matches current geometry (good) +Input basis set matches current basis set (good) +Occupation numbers will be reassigned to an Aufbau configuration +MOs were renormalized +Gram-Schmidt orthogonalization of all MOs with pivot on actives + ------------------ + INITIAL GUESS DONE ( 0.0 sec) + ------------------ + **** ENERGY FILE WAS UPDATED (ho-h_cas_aDZ_scanSA.en.tmp) **** +Finished Guess after 0.3 sec +Maximum memory used throughout the entire GUESS-calculation: 3.6 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + ORCA-CASSCF +------------------------------------------------------------------------------- + +Setting up the integral package ... Building the CAS space ... done (35 configurations for Mult=3) +Building the CAS space ... done (45 configurations for Mult=1) + +SYSTEM-SPECIFIC SETTINGS: +Number of active electrons ... 6 +Number of active orbitals ... 5 +Total number of electrons ... 10 +Total number of orbitals ... 41 + +Determined orbital ranges: + Internal 0 - 1 ( 2 orbitals) + Active 2 - 6 ( 5 orbitals) + External 7 - 40 ( 34 orbitals) +Number of rotation parameters ... 248 + +CI-STEP: +CI strategy ... General CI +Number of multiplicity blocks ... 2 +BLOCK 0 WEIGHT= 0.5000 + Multiplicity ... 3 + #(Configurations) ... 35 + #(CSFs) ... 45 + #(Roots) ... 1 + ROOT=0 WEIGHT= 0.500000 + +BLOCK 1 WEIGHT= 0.5000 + Multiplicity ... 1 + #(Configurations) ... 45 + #(CSFs) ... 50 + #(Roots) ... 2 + ROOT=0 WEIGHT= 0.250000 + ROOT=1 WEIGHT= 0.250000 + + PrintLevel ... 1 + N(GuessMat) ... 2048 + MaxDim(CI) ... 10 + MaxIter(CI) ... 64 + Energy Tolerance CI ... 2.50e-09 + Residual Tolerance CI ... 2.50e-09 + Shift(CI) ... 1.00e-04 + +INTEGRAL-TRANSFORMATION-STEP: + Algorithm ... EXACT + +ORBITAL-IMPROVEMENT-STEP: + Algorithm ... SuperCI(PT) + Default Parametrization ... CAYLEY + Act-Act rotations ... depends on algorithm used + + Note: SuperCI(PT) will ignore FreezeIE, FreezeAct and FreezeGrad. In general Default settings are encouraged. + In conjunction with ShiftUp, ShiftDn or GradScaling the performance of SuperCI(PT) is less optimal. + + MaxRot ... 2.00e-01 + Max. no of vectors (DIIS) ... 15 + DThresh (cut-off) metric ... 1.00e-06 + Switch step at gradient ... 3.00e-02 + Switch step at iteration ... 50 + Switch step to ... SuperCI(PT) + +SCF-SETTINGS: + Incremental ... on + RIJCOSX approximation ... off + RI-JK approximation ... off + AO integral handling ... DIRECT + Integral Neglect Thresh ... 2.50e-11 + Primitive cutoff TCut ... 2.50e-12 + Energy convergence tolerance ... 2.50e-08 + Orbital gradient convergence ... 2.50e-04 + Max. number of iterations ... 75 + + +FINAL ORBITALS: + Active Orbitals ... natural + Internal Orbitals ... canonical + External Orbitals ... canonical + +------------------ +CAS-SCF ITERATIONS +------------------ + + +MACRO-ITERATION 1: + --- Inactive Energy E0 = -63.69078300 Eh +CI-ITERATION 0: + -75.907848031 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.907840516 0.000000000000 ( 0.00) + -75.898682682 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + + <<<<<<<<<<<<<<<<<>>>>>>>>>>>>>>>>> + +BLOCK 0 MULT= 3 NROOTS= 1 +ROOT 0: E= -75.9078480308 Eh + 0.99502 [ 34]: 22110 + 0.00306 [ 22]: 20112 + +BLOCK 1 MULT= 1 NROOTS= 2 +ROOT 0: E= -75.9078405159 Eh + 0.99501 [ 43]: 22110 + 0.00306 [ 27]: 20112 +ROOT 1: E= -75.8986826818 Eh 0.249 eV 2009.9 cm**-1 + 0.99740 [ 38]: 21210 + + <<<<<<<<<<<<<<<<<>>>>>>>>>>>>>>>>> + + E(CAS)= -75.905554815 Eh DE= 0.000000e+00 + --- Energy gap subspaces: Ext-Act = -1.071 Act-Int = -0.325 + N(occ)= 1.99782 1.74409 1.24995 0.99999 0.00815 + ||g|| = 1.319992e-04 Max(G)= -5.361126e-05 Rot=19,1 + ---- THE CAS-SCF GRADIENT HAS CONVERGED ---- + --- FINALIZING ORBITALS --- + ---- DOING ONE FINAL ITERATION FOR PRINTING ---- + --- Canonicalize Internal Space + --- Canonicalize External Space + +MACRO-ITERATION 2: + --- Inactive Energy E0 = -63.69078300 Eh + --- All densities will be recomputed +CI-ITERATION 0: + -75.907848031 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE +CI-ITERATION 0: + -75.907840516 0.000000000000 ( 0.00) + -75.898682682 0.000000000000 + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -75.905554815 Eh DE= 2.131628e-13 + --- Energy gap subspaces: Ext-Act = -1.071 Act-Int = -0.325 + N(occ)= 1.99782 1.74409 1.24995 0.99999 0.00815 + ||g|| = 1.319992e-04 Max(G)= 5.361556e-05 Rot=19,1 +-------------- +CASSCF RESULTS +-------------- + +Final CASSCF energy : -75.905554815 Eh -2065.4952 eV + +---------------- +ORBITAL ENERGIES +---------------- + + NO OCC E(Eh) E(eV) + 0 2.0000 -20.616662 -561.0079 + 1 2.0000 -0.855268 -23.2730 + 2 1.9978 -1.179776 -32.1033 + 3 1.7441 -0.469681 -12.7807 + 4 1.2499 -0.328295 -8.9334 + 5 1.0000 -0.200381 -5.4526 + 6 0.0081 1.125529 30.6272 + 7 0.0000 0.054948 1.4952 + 8 0.0000 0.086087 2.3425 + 9 0.0000 0.170268 4.6332 + 10 0.0000 0.194071 5.2809 + 11 0.0000 0.224341 6.1046 + 12 0.0000 0.280390 7.6298 + 13 0.0000 0.290290 7.8992 + 14 0.0000 0.295786 8.0488 + 15 0.0000 0.364057 9.9065 + 16 0.0000 0.395251 10.7553 + 17 0.0000 0.409663 11.1475 + 18 0.0000 0.572024 15.5656 + 19 0.0000 0.744628 20.2624 + 20 0.0000 0.810908 22.0659 + 21 0.0000 0.944839 25.7104 + 22 0.0000 0.972780 26.4707 + 23 0.0000 0.981068 26.6962 + 24 0.0000 1.110257 30.2116 + 25 0.0000 1.151439 31.3323 + 26 0.0000 1.342132 36.5213 + 27 0.0000 1.412919 38.4475 + 28 0.0000 1.692400 46.0525 + 29 0.0000 1.788079 48.6561 + 30 0.0000 1.789311 48.6896 + 31 0.0000 1.849434 50.3257 + 32 0.0000 2.065423 56.2030 + 33 0.0000 2.068731 56.2930 + 34 0.0000 2.609476 71.0074 + 35 0.0000 2.807039 76.3834 + 36 0.0000 3.475369 94.5696 + 37 0.0000 3.529000 96.0290 + 38 0.0000 3.657951 99.5379 + 39 0.0000 3.670887 99.8899 + 40 0.0000 4.212112 114.6174 + + +--------------------------------------------- +CAS-SCF STATES FOR BLOCK 0 MULT= 3 NROOTS= 1 +--------------------------------------------- + +ROOT 0: E= -75.9078480308 Eh + 0.99502 [ 34]: 22110 + 0.00306 [ 22]: 20112 + + +--------------------------------------------- +CAS-SCF STATES FOR BLOCK 1 MULT= 1 NROOTS= 2 +--------------------------------------------- + +ROOT 0: E= -75.9078405159 Eh + 0.99501 [ 43]: 22110 + 0.00306 [ 27]: 20112 +ROOT 1: E= -75.8986826818 Eh 0.249 eV 2009.9 cm**-1 + 0.99740 [ 38]: 21210 + + +----------------------------- +SA-CASSCF TRANSITION ENERGIES +------------------------------ + +LOWEST ROOT (ROOT 0 ,MULT 3) = -75.907848031 Eh -2065.558 eV + +STATE ROOT MULT DE/a.u. DE/eV DE/cm**-1 + 1: 0 1 0.000008 0.000 1.6 + 2: 1 1 0.009165 0.249 2011.6 + + +-------------- +DENSITY MATRIX +-------------- + + 0 1 2 3 4 + 0 1.997819 0.000000 -0.000000 -0.000000 -0.000000 + 1 0.000000 1.744094 -0.000000 0.000000 -0.000000 + 2 -0.000000 -0.000000 1.249950 -0.000000 -0.000000 + 3 -0.000000 0.000000 -0.000000 0.999991 0.000000 + 4 -0.000000 -0.000000 -0.000000 0.000000 0.008147 +Trace of the electron density: 6.000000 +Extracting Spin-Density from 2-RDM (MULT=3) ... done +Extracting Spin-Density from 2-RDM (MULT=1) ... done + +------------------- +SPIN-DENSITY MATRIX +------------------- + + 0 1 2 3 4 + 0 0.000039 -0.000054 0.000000 0.000018 0.002631 + 1 -0.000054 0.000070 0.000000 0.000982 -0.005814 + 2 0.000000 0.000000 0.499856 -0.000000 0.000000 + 3 0.000018 0.000982 -0.000000 0.499998 -0.000023 + 4 0.002631 -0.005814 0.000000 -0.000023 0.000037 +Trace of the spin density: 1.000000 + +----------------- +ENERGY COMPONENTS +----------------- + +One electron energy : -115.930784456 Eh -3154.6370 eV +Two electron energy : 34.174063950 Eh 929.9236 eV +Nuclear repulsion energy : 5.851165691 Eh 159.2183 eV + ---------------- + -75.905554815 + +Kinetic energy : 75.953376770 Eh 2066.7965 eV +Potential energy : -151.858931584 Eh -4132.2916 eV +Virial ratio : -1.999370378 + ---------------- + -75.905554815 + +Core energy : -63.690783001 Eh -1733.1143 eV + + +---------------------------- +LOEWDIN ORBITAL-COMPOSITIONS +---------------------------- + + 0 1 2 3 4 5 + -20.61666 -0.85527 -1.17978 -0.46968 -0.32829 -0.20038 + 2.00000 2.00000 1.99782 1.74409 1.24995 0.99999 + -------- -------- -------- -------- -------- -------- + 0 O s 99.3 2.6 73.5 0.0 0.0 0.0 + 0 O pz 0.0 0.0 0.0 0.0 92.4 0.0 + 0 O px 0.0 64.0 10.0 0.5 0.0 0.1 + 0 O py 0.0 0.4 0.0 91.2 0.0 0.0 + 0 O dz2 0.0 0.3 0.0 0.0 0.0 0.0 + 0 O dx2y2 0.0 1.0 0.0 0.0 0.0 0.0 + 1 H s 0.0 0.0 0.0 0.0 0.0 99.4 + 2 H s 0.1 29.0 6.0 0.0 0.0 0.4 + 2 H pz 0.0 0.0 0.0 0.0 7.6 0.0 + 2 H px 0.6 2.7 10.4 0.0 0.0 0.1 + 2 H py 0.0 0.0 0.0 8.3 0.0 0.0 + + 6 7 8 9 10 11 + 1.12553 0.05495 0.08609 0.17027 0.19407 0.22434 + 0.00815 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 O s 18.5 1.1 0.3 7.9 0.0 29.3 + 0 O pz 0.0 0.0 0.0 0.0 94.8 0.0 + 0 O px 1.2 0.4 0.7 69.0 0.0 16.7 + 0 O py 60.7 1.7 0.1 0.3 0.0 35.3 + 0 O dz2 0.5 0.0 0.0 0.0 0.0 0.2 + 0 O dxz 0.0 0.0 0.0 0.0 0.2 0.0 + 0 O dx2y2 4.0 0.0 0.0 0.1 0.0 0.8 + 1 H s 0.0 14.5 83.6 0.4 0.0 0.3 + 1 H pz 0.0 0.0 0.0 0.0 1.4 0.0 + 1 H px 0.0 1.1 2.7 7.1 0.0 0.9 + 1 H py 0.0 0.2 0.4 1.2 0.0 0.4 + 2 H s 3.5 79.1 12.0 6.1 0.0 11.1 + 2 H pz 0.0 0.0 0.0 0.0 3.6 0.0 + 2 H px 1.8 1.7 0.1 7.8 0.0 4.1 + 2 H py 9.7 0.2 0.1 0.1 0.0 0.9 + + 12 13 14 15 16 17 + 0.28039 0.29029 0.29579 0.36406 0.39525 0.40966 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 O s 5.2 0.0 2.5 26.3 2.6 0.0 + 0 O pz 0.0 2.4 0.0 0.0 0.0 6.3 + 0 O px 8.4 0.0 3.1 0.9 5.2 0.0 + 0 O py 4.4 0.0 9.5 23.1 2.6 0.0 + 0 O dz2 0.8 0.0 0.3 0.1 1.3 0.0 + 0 O dxz 0.0 0.3 0.0 0.0 0.0 9.3 + 0 O dx2y2 1.9 0.0 0.5 1.2 3.4 0.0 + 0 O dxy 0.3 0.0 1.0 4.7 0.1 0.0 + 1 H s 0.7 0.0 0.6 0.3 1.3 0.0 + 1 H pz 0.0 94.1 0.0 0.0 0.0 4.4 + 1 H px 2.8 0.0 42.9 6.1 34.5 0.0 + 1 H py 54.5 0.0 28.9 0.8 12.6 0.0 + 2 H s 4.2 0.0 1.1 0.2 11.5 0.0 + 2 H pz 0.0 3.2 0.0 0.0 0.0 80.0 + 2 H px 16.2 0.0 3.2 1.6 24.6 0.0 + 2 H py 0.5 0.0 6.5 34.8 0.2 0.0 + + 18 19 20 21 22 23 + 0.57202 0.74463 0.81091 0.94484 0.97278 0.98107 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 O s 22.5 2.1 1.6 3.4 0.0 0.7 + 0 O px 6.6 2.1 5.8 3.5 0.0 0.7 + 0 O py 12.7 12.0 6.1 11.4 0.0 6.0 + 0 O dz2 0.0 0.0 4.0 34.8 0.0 48.8 + 0 O dxz 0.0 0.0 0.0 0.0 0.4 0.0 + 0 O dyz 0.0 0.0 0.0 0.0 99.6 0.0 + 0 O dx2y2 0.7 0.7 18.0 4.5 0.0 36.8 + 0 O dxy 3.2 0.8 4.2 4.6 0.0 0.9 + 1 H s 1.6 68.2 20.1 6.9 0.0 0.9 + 1 H px 0.1 0.6 0.4 1.2 0.0 0.3 + 1 H py 0.7 0.0 0.0 0.3 0.0 0.0 + 2 H s 11.1 7.5 34.7 9.3 0.0 1.4 + 2 H px 20.3 2.0 2.4 18.8 0.0 3.3 + 2 H py 20.5 4.1 2.7 1.4 0.0 0.3 + + 24 25 26 27 28 29 + 1.11026 1.15144 1.34213 1.41292 1.69240 1.78808 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 O s 0.0 0.5 3.5 0.0 21.4 0.0 + 0 O pz 6.6 0.0 0.0 93.4 0.0 0.3 + 0 O px 0.0 1.4 49.2 0.0 19.1 0.0 + 0 O py 0.0 1.7 3.5 0.0 5.8 0.0 + 0 O dz2 0.0 0.1 3.8 0.0 4.5 0.0 + 0 O dxz 78.5 0.0 0.0 3.3 0.0 0.1 + 0 O dyz 0.3 0.0 0.0 0.0 0.0 0.0 + 0 O dx2y2 0.0 0.2 11.1 0.0 15.8 0.0 + 0 O dxy 0.0 70.6 1.1 0.0 0.1 0.0 + 1 H s 0.0 1.1 0.0 0.0 0.0 0.0 + 1 H pz 0.1 0.0 0.0 0.4 0.0 99.5 + 1 H px 0.0 0.9 0.1 0.0 2.5 0.0 + 1 H py 0.0 0.0 0.0 0.0 5.4 0.0 + 2 H s 0.0 0.4 18.7 0.0 17.6 0.0 + 2 H pz 14.5 0.0 0.0 2.8 0.0 0.1 + 2 H px 0.0 1.0 8.7 0.0 7.8 0.0 + 2 H py 0.0 22.1 0.2 0.0 0.1 0.0 + + 30 31 32 33 34 35 + 1.78931 1.84943 2.06542 2.06873 2.60948 2.80704 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 O s 0.4 1.1 0.0 0.0 48.5 14.1 + 0 O pz 0.0 0.0 3.6 0.0 0.0 0.0 + 0 O px 0.5 2.9 0.0 0.1 13.1 9.2 + 0 O py 0.2 0.0 0.0 5.2 3.8 0.1 + 0 O dz2 0.1 0.3 0.0 0.0 1.0 9.8 + 0 O dxz 0.0 0.0 11.1 0.0 0.0 0.0 + 0 O dx2y2 0.3 1.1 0.0 0.1 0.8 30.7 + 0 O dxy 0.0 0.1 0.0 11.4 0.0 0.5 + 1 H s 0.0 0.1 0.0 0.0 0.0 0.0 + 1 H px 20.3 75.3 0.0 0.1 0.2 0.1 + 1 H py 77.6 16.7 0.0 0.0 0.1 0.0 + 2 H s 0.3 0.6 0.0 0.0 3.2 13.3 + 2 H pz 0.0 0.0 85.2 0.0 0.0 0.0 + 2 H px 0.2 1.4 0.0 0.1 29.2 22.1 + 2 H py 0.1 0.4 0.0 83.0 0.3 0.1 + + 36 37 38 39 40 + 3.47537 3.52900 3.65795 3.67089 4.21211 + 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- + 0 O s 0.9 0.0 0.0 0.0 10.2 + 0 O pz 0.0 0.0 0.2 0.0 0.0 + 0 O px 0.1 0.0 0.0 0.0 5.8 + 0 O py 1.5 0.0 0.0 0.3 0.6 + 0 O dz2 70.9 0.0 0.0 0.2 18.2 + 0 O dxz 0.0 0.4 96.4 0.0 0.0 + 0 O dyz 0.0 99.6 0.4 0.0 0.0 + 0 O dx2y2 26.0 0.0 0.0 1.2 39.0 + 0 O dxy 0.1 0.0 0.0 95.1 1.0 + 2 H s 0.2 0.0 0.0 0.0 17.3 + 2 H pz 0.0 0.0 3.0 0.0 0.0 + 2 H px 0.1 0.0 0.0 0.0 7.7 + 2 H py 0.2 0.0 0.0 3.1 0.1 + +---------------------------- +LOEWDIN REDUCED ACTIVE MOs +---------------------------- + + 0 1 2 3 4 5 + -20.61666 -0.85527 -1.17978 -0.46968 -0.32829 -0.20038 + 2.00000 2.00000 1.99782 1.74409 1.24995 0.99999 + -------- -------- -------- -------- -------- -------- + 0 O s 99.3 2.6 73.5 0.0 0.0 0.0 + 0 O pz 0.0 0.0 0.0 0.0 92.4 0.0 + 0 O px 0.0 64.0 10.0 0.5 0.0 0.1 + 0 O py 0.0 0.4 0.0 91.2 0.0 0.0 + 1 H s 0.0 0.0 0.0 0.0 0.0 99.4 + 2 H s 0.1 29.0 6.0 0.0 0.0 0.4 + 2 H pz 0.0 0.0 0.0 0.0 7.6 0.0 + 2 H px 0.6 2.7 10.4 0.0 0.0 0.1 + 2 H py 0.0 0.0 0.0 8.3 0.0 0.0 + + 6 7 8 9 10 11 + 1.12553 0.05495 0.08609 0.17027 0.19407 0.22434 + 0.00815 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 O s 18.5 1.1 0.3 7.9 0.0 29.3 + 0 O pz 0.0 0.0 0.0 0.0 94.8 0.0 + 0 O px 1.2 0.4 0.7 69.0 0.0 16.7 + 0 O py 60.7 1.7 0.1 0.3 0.0 35.3 + 1 H s 0.0 14.5 83.6 0.4 0.0 0.3 + 1 H px 0.0 1.1 2.7 7.1 0.0 0.9 + 2 H s 3.5 79.1 12.0 6.1 0.0 11.1 + 2 H px 1.8 1.7 0.1 7.8 0.0 4.1 + 2 H py 9.7 0.2 0.1 0.1 0.0 0.9 + +------------------------------------------------------------------------------ + ORCA POPULATION ANALYSIS +------------------------------------------------------------------------------ +Input electron density ... ho-h_cas_aDZ_scanSA.scfp +Input spin density ... ho-h_cas_aDZ_scanSA.scfr +BaseName (.gbw .S,...) ... ho-h_cas_aDZ_scanSA + + ******************************** + * MULLIKEN POPULATION ANALYSIS * + ******************************** + +------------------------------------------ +MULLIKEN ATOMIC CHARGES AND SPIN DENSITIES +------------------------------------------ + 0 O : -0.133226 0.493999 + 1 H : 0.001222 0.499732 + 2 H : 0.132003 0.006269 +Sum of atomic charges : 0.0000000 +Sum of atomic spin densities: 1.0000000 + +--------------------------------------------------- +MULLIKEN REDUCED ORBITAL CHARGES AND SPIN DENSITIES +--------------------------------------------------- +CHARGE + 0 O s : 3.846787 s : 3.846787 + pz : 1.232288 p : 4.284652 + px : 1.339891 + py : 1.712474 + dz2 : -0.000437 d : 0.001787 + dxz : 0.001529 + dyz : 0.000008 + dx2y2 : -0.001294 + dxy : 0.001981 + 1 H s : 0.998843 s : 0.998843 + pz : -0.000001 p : -0.000065 + px : -0.000059 + py : -0.000005 + 2 H s : 0.771563 s : 0.771563 + pz : 0.016126 p : 0.096434 + px : 0.045884 + py : 0.034424 + +SPIN + 0 O s : 0.000297 s : 0.000297 + pz : 0.492793 p : 0.493104 + px : -0.000040 + py : 0.000352 + dz2 : 0.000001 d : 0.000597 + dxz : 0.000611 + dyz : 0.000003 + dx2y2 : -0.000002 + dxy : -0.000017 + 1 H s : 0.499703 s : 0.499703 + pz : -0.000000 p : 0.000030 + px : 0.000022 + py : 0.000008 + 2 H s : 0.000157 s : 0.000157 + pz : 0.006449 p : 0.006112 + px : -0.000046 + py : -0.000291 + + + ******************************* + * LOEWDIN POPULATION ANALYSIS * + ******************************* + +----------------------------------------- +LOEWDIN ATOMIC CHARGES AND SPIN DENSITIES +----------------------------------------- + 0 O : 0.216867 0.463834 + 1 H : 0.005314 0.497035 + 2 H : -0.222180 0.039130 + +-------------------------------------------------- +LOEWDIN REDUCED ORBITAL CHARGES AND SPIN DENSITIES +-------------------------------------------------- +CHARGE + 0 O s : 3.507565 s : 3.507565 + pz : 1.154704 p : 4.246919 + px : 1.489360 + py : 1.602854 + dz2 : 0.007028 d : 0.028650 + dxz : 0.000317 + dyz : 0.000001 + dx2y2 : 0.020532 + dxy : 0.000772 + 1 H s : 0.994586 s : 0.994586 + pz : 0.000005 p : 0.000100 + px : 0.000064 + py : 0.000031 + 2 H s : 0.706382 s : 0.706382 + pz : 0.094922 p : 0.515799 + px : 0.273704 + py : 0.147172 + +SPIN + 0 O s : 0.000534 s : 0.000534 + pz : 0.461767 p : 0.463169 + px : 0.000308 + py : 0.001094 + dz2 : -0.000001 d : 0.000130 + dxz : 0.000127 + dyz : 0.000000 + dx2y2 : 0.000008 + dxy : -0.000004 + 1 H s : 0.497020 s : 0.497020 + pz : 0.000002 p : 0.000015 + px : 0.000009 + py : 0.000005 + 2 H s : 0.001782 s : 0.001782 + pz : 0.037959 p : 0.037348 + px : 0.000332 + py : -0.000943 + + + ***************************** + * MAYER POPULATION ANALYSIS * + ***************************** + + NA - Mulliken gross atomic population + ZA - Total nuclear charge + QA - Mulliken gross atomic charge + VA - Mayer's total valence + BVA - Mayer's bonded valence + FA - Mayer's free valence + + ATOM NA ZA QA VA BVA FA + 0 O 8.1332 8.0000 -0.1332 2.3714 0.9917 1.3797 + 1 H 0.9988 1.0000 0.0012 0.9987 -0.0006 0.9993 + 2 H 0.8680 1.0000 0.1320 1.0116 0.9928 0.0188 + + Mayer bond orders larger than 0.100000 +B( 0-O , 2-H ) : 0.9925 + +------------------ +MOLECULAR ORBITALS +------------------ + 0 1 2 3 4 5 + -20.61666 -0.85527 -1.17978 -0.46968 -0.32829 -0.20038 + 2.00000 2.00000 1.99782 1.74409 1.24995 0.99999 + -------- -------- -------- -------- -------- -------- + 0O 1s -1.001089 -0.002932 0.024641 -0.000975 0.000000 0.000147 + 0O 2s 0.010677 0.100393 0.482100 -0.002980 -0.000000 -0.000389 + 0O 3s 0.020556 -0.070751 0.523888 0.007162 -0.000000 -0.001052 + 0O 4s 0.005351 -0.044579 0.067380 -0.004584 0.000000 -0.002046 + 0O 1pz -0.000000 0.000000 0.000000 0.000000 -0.667085 0.000000 + 0O 1px -0.006412 0.512530 -0.190299 -0.046027 -0.000000 -0.005582 + 0O 1py 0.000552 -0.038685 0.008333 -0.650292 -0.000000 0.003758 + 0O 2pz -0.000000 0.000000 0.000000 0.000000 -0.445310 0.000000 + 0O 2px -0.002088 0.203478 -0.147239 -0.028521 -0.000000 -0.003666 + 0O 2py 0.000255 -0.016311 0.007881 -0.445077 -0.000000 0.002423 + 0O 3pz -0.000000 0.000000 -0.000000 0.000000 -0.045473 0.000000 + 0O 3px 0.001014 0.026887 -0.002480 -0.002394 -0.000000 -0.000212 + 0O 3py 0.000001 -0.003034 0.001966 -0.062565 -0.000000 -0.000191 + 0O 1dz2 0.000290 -0.013646 0.000495 0.000410 -0.000000 0.000107 + 0O 1dxz 0.000000 0.000000 -0.000000 0.000000 -0.013836 0.000000 + 0O 1dyz 0.000000 -0.000000 -0.000000 0.000000 0.000772 -0.000000 + 0O 1dx2y2 -0.000272 0.023098 -0.001336 -0.001288 -0.000000 -0.000192 + 0O 1dxy 0.000030 -0.003139 0.000128 -0.013395 -0.000000 0.000148 + 0O 2dz2 0.000076 0.012582 0.006843 0.000014 -0.000000 -0.000271 + 0O 2dxz -0.000000 0.000000 -0.000000 0.000000 -0.018274 0.000000 + 0O 2dyz -0.000000 -0.000000 -0.000000 -0.000000 0.001623 0.000000 + 0O 2dx2y2 -0.000186 -0.022474 -0.014796 -0.002077 -0.000000 0.000367 + 0O 2dxy 0.000051 0.002863 0.001865 -0.015805 -0.000000 -0.000339 + 1H 1s 0.000069 0.000487 0.000019 0.001549 0.000000 0.588979 + 1H 2s -0.000130 -0.001124 -0.000029 0.000600 0.000000 0.490856 + 1H 3s -0.000023 -0.003594 0.000324 -0.000700 0.000000 0.014202 + 1H 1pz -0.000000 -0.000000 -0.000000 0.000000 -0.000032 -0.000000 + 1H 1px -0.000054 -0.000277 -0.000107 -0.000110 0.000000 -0.000712 + 1H 1py 0.000033 0.000177 0.000057 -0.000040 -0.000000 0.000423 + 1H 2pz 0.000000 -0.000000 0.000000 -0.000000 0.000166 -0.000000 + 1H 2px 0.000205 0.001773 0.000556 0.000697 -0.000000 -0.005936 + 1H 2py -0.000112 -0.000985 -0.000253 0.000121 0.000000 0.003733 + 2H 1s 0.000980 0.483497 0.038000 -0.005398 0.000000 -0.002745 + 2H 2s -0.008033 0.048902 -0.063725 -0.005659 0.000000 0.004030 + 2H 3s -0.000470 0.010351 -0.004688 0.001126 -0.000000 0.001784 + 2H 1pz -0.000000 0.000000 0.000000 0.000000 -0.025572 0.000000 + 2H 1px -0.001376 -0.062075 -0.021097 -0.001278 -0.000000 0.001090 + 2H 1py 0.000093 0.003785 0.001222 -0.028552 -0.000000 -0.000094 + 2H 2pz -0.000000 0.000000 -0.000000 0.000000 -0.005727 -0.000000 + 2H 2px 0.002799 0.012062 0.005790 0.001621 -0.000000 0.000014 + 2H 2py -0.000223 -0.001634 0.000523 -0.015890 -0.000000 0.000330 + 6 7 8 9 10 11 + 1.12553 0.05495 0.08609 0.17027 0.19407 0.22434 + 0.00815 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0O 1s 0.261090 0.007860 -0.000996 0.028970 -0.000000 0.011818 + 0O 2s 0.683846 -0.023213 0.008884 0.073290 0.000000 0.129829 + 0O 3s -0.485971 -0.169736 0.030940 -0.372637 0.000000 0.158851 + 0O 4s -0.100683 -1.562028 0.926228 -3.101723 0.000000 -2.198719 + 0O 1pz -0.000000 -0.000000 0.000000 -0.000000 -0.152389 0.000000 + 0O 1px -0.009565 -0.040378 -0.007301 0.166354 -0.000000 0.031334 + 0O 1py 0.768051 0.054838 -0.021197 -0.008246 -0.000000 -0.067342 + 0O 2pz 0.000000 -0.000000 0.000000 -0.000000 -0.290611 0.000000 + 0O 2px 0.121581 -0.121323 0.053368 -0.017500 -0.000000 -0.174897 + 0O 2py -0.721837 0.023793 -0.024084 -0.003070 -0.000000 -0.188789 + 0O 3pz 0.000000 0.000000 -0.000000 0.000000 1.286564 -0.000000 + 0O 3px 0.022407 -0.340950 0.168891 -1.749530 0.000000 0.348734 + 0O 3py -0.134127 -0.123109 0.085569 0.096575 0.000000 0.810253 + 0O 1dz2 -0.084512 0.000005 0.000336 -0.003765 0.000000 0.004480 + 0O 1dxz 0.000000 -0.000000 0.000000 -0.000000 -0.014579 0.000000 + 0O 1dyz -0.000000 -0.000000 0.000000 -0.000000 0.000993 -0.000000 + 0O 1dx2y2 -0.204377 -0.005691 0.002285 0.006352 -0.000000 -0.013453 + 0O 1dxy -0.012745 0.001251 0.000245 -0.000761 -0.000000 -0.009936 + 0O 2dz2 0.019185 0.004341 -0.006676 0.026085 -0.000000 -0.005082 + 0O 2dxz 0.000000 0.000000 -0.000000 0.000000 0.048633 -0.000000 + 0O 2dyz 0.000000 -0.000000 0.000000 -0.000000 -0.003270 -0.000000 + 0O 2dx2y2 0.032345 -0.010285 0.012974 -0.045609 0.000000 0.005676 + 0O 2dxy -0.024275 -0.003388 -0.005397 0.005398 0.000000 0.035054 + 1H 1s -0.001415 -0.058391 -0.065413 0.042741 0.000000 0.024604 + 1H 2s -0.005523 -0.303154 -0.699561 -0.072852 -0.000000 -0.022874 + 1H 3s -0.007137 0.089756 1.704942 -0.010147 0.000000 -0.301669 + 1H 1pz 0.000000 -0.000000 0.000000 -0.000000 -0.005353 0.000000 + 1H 1px -0.001027 -0.003077 0.002954 -0.004842 -0.000000 -0.006164 + 1H 1py 0.000425 0.001391 -0.001644 0.002739 -0.000000 -0.001995 + 1H 2pz -0.000000 0.000000 -0.000000 0.000000 0.104886 -0.000000 + 1H 2px 0.005020 0.002206 0.019609 0.197109 0.000000 0.133310 + 1H 2py -0.001906 -0.002528 -0.004320 -0.088822 0.000000 0.041283 + 2H 1s -0.085165 0.005129 -0.010621 0.048364 -0.000000 -0.039828 + 2H 2s -0.058276 0.780014 -0.425172 2.389171 -0.000000 0.585430 + 2H 3s 0.019344 1.716465 -1.289604 1.212088 -0.000000 1.259644 + 2H 1pz 0.000000 0.000000 -0.000000 0.000000 0.008284 -0.000000 + 2H 1px -0.009930 0.002986 0.007963 -0.046007 0.000000 -0.018926 + 2H 1py -0.041958 -0.001974 0.000578 0.003340 0.000000 0.005411 + 2H 2pz 0.000000 0.000000 -0.000000 -0.000000 -0.286472 0.000000 + 2H 2px 0.047936 -0.235422 0.062081 -0.709546 -0.000000 -0.716884 + 2H 2py -0.034108 0.014576 0.036933 0.057642 -0.000000 -0.212487 + 12 13 14 15 16 17 + 0.28039 0.29029 0.29579 0.36406 0.39525 0.40966 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0O 1s -0.003155 0.000000 -0.007322 -0.009673 -0.009828 -0.000000 + 0O 2s -0.020498 0.000000 -0.026319 0.022322 -0.002124 -0.000000 + 0O 3s -0.063141 -0.000000 0.018731 -0.082796 0.035821 0.000000 + 0O 4s 1.956037 -0.000000 1.356009 -3.343590 2.177330 0.000000 + 0O 1pz 0.000000 -0.009456 0.000000 0.000000 0.000000 -0.102816 + 0O 1px 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0.000000 0.021024 -0.137489 0.037544 + 36 37 38 39 40 + 3.47537 3.52900 3.65795 3.67089 4.21211 + 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- + 0O 1s 0.081310 0.000000 0.000000 -0.019692 -0.206544 + 0O 2s 0.196188 0.000000 0.000000 -0.044399 -0.311062 + 0O 3s -0.131970 0.000000 -0.000000 0.056756 3.243347 + 0O 4s -0.036584 0.000000 -0.000000 0.030411 1.935555 + 0O 1pz -0.000000 -0.000012 0.044125 0.000000 -0.000000 + 0O 1px 0.052907 0.000000 0.000000 -0.015996 0.490773 + 0O 1py 0.124048 0.000000 0.000000 -0.059923 0.040794 + 0O 2pz 0.000000 -0.000191 -0.112221 -0.000000 0.000000 + 0O 2px 0.059547 0.000000 -0.000000 -0.007808 1.922938 + 0O 2py -0.146016 -0.000000 -0.000000 0.137281 -0.200715 + 0O 3pz 0.000000 -0.000104 -0.245947 -0.000000 0.000000 + 0O 3px -0.018985 0.000000 -0.000000 0.030171 0.337312 + 0O 3py -0.013773 0.000000 -0.000000 0.247126 -0.016932 + 0O 1dz2 0.968967 -0.000000 0.000000 0.051830 -0.696919 + 0O 1dxz 0.000000 0.075756 1.203466 0.000000 0.000000 + 0O 1dyz 0.000000 1.163105 -0.078353 0.000000 -0.000000 + 0O 1dx2y2 0.617282 -0.000000 0.000000 -0.140278 1.071066 + 0O 1dxy -0.033335 0.000000 0.000000 -1.196713 -0.159005 + 0O 2dz2 -0.496325 0.000000 -0.000000 -0.017705 -0.033873 + 0O 2dxz -0.000000 -0.037338 -0.654425 -0.000000 -0.000000 + 0O 2dyz -0.000000 -0.571904 0.042572 -0.000000 0.000000 + 0O 2dx2y2 -0.284627 0.000000 -0.000000 0.065925 0.110480 + 0O 2dxy 0.002110 -0.000000 -0.000000 0.659323 -0.006849 + 1H 1s -0.005316 -0.000000 -0.000000 0.019606 0.015062 + 1H 2s 0.008016 -0.000000 0.000000 -0.035521 -0.037351 + 1H 3s 0.005000 0.000000 -0.000000 0.002740 0.066665 + 1H 1pz -0.000000 0.000687 0.011080 0.000000 -0.000000 + 1H 1px 0.006259 0.000000 0.000000 -0.021242 0.002678 + 1H 1py -0.002575 0.000000 0.000000 -0.000551 0.003567 + 1H 2pz 0.000000 -0.000954 -0.017759 -0.000000 0.000000 + 1H 2px -0.013498 -0.000000 -0.000000 0.042766 0.007576 + 1H 2py 0.005430 -0.000000 0.000000 -0.003009 -0.010903 + 2H 1s -0.120646 -0.000000 0.000000 0.032822 -2.373138 + 2H 2s 0.081444 -0.000000 0.000000 -0.065301 -2.840912 + 2H 3s -0.004288 -0.000000 -0.000000 0.011870 -0.291565 + 2H 1pz 0.000000 -0.000032 -0.229505 -0.000000 0.000000 + 2H 1px 0.107495 0.000000 -0.000000 -0.015571 1.306302 + 2H 1py -0.030689 0.000000 -0.000000 0.231406 -0.088658 + 2H 2pz -0.000000 0.000262 0.471806 0.000000 -0.000000 + 2H 2px -0.055080 0.000000 -0.000000 0.019730 0.976561 + 2H 2py 0.045141 0.000000 0.000000 -0.489462 -0.064493 + + + +------------------------------------------------------------- + Forming the transition density ... done in 0.0 sec +------------------------------------------------------------- +Memory for address arrays ... done +Make address arrays ... done +Memory for buffers ... done +Setting up spin-function prototypes ... (MAXOPEN=4) 2 4 6 done +Trivial cases - DOMO's ... done ( 0.0 MB) +Number of open shells ... 2 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Number of open shells ... 4 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Coupling container construction done +Memory for address arrays ... done +Make address arrays ... done +Memory for buffers ... done +Setting up spin-function prototypes ... (MAXOPEN=4) 0 2 4 6 done +Trivial cases - DOMO's ... done ( 0.0 MB) +Number of open shells ... 0 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Number of open shells ... 2 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Number of open shells ... 4 +domo->virtual excitations ... done ( 0.0 MB) +domo->somo excitations ... done ( 0.0 MB) +somo->virtual excitations ... done ( 0.0 MB) +somo->somo excitations ... done ( 0.0 MB) +Coupling container construction done + +-------------- +CASSCF TIMINGS +-------------- + +Total time ... 1.8 sec +Sum of individual times ... 1.2 sec ( 63.8%) + +Calculation of AO operators + F(Core) operator ... 0.0 sec ( 1.5%) + G(Act) operator ... 0.0 sec ( 0.5%) +Calculation of MO transformed quantities + J(MO) operators ... 0.5 sec ( 25.6%) + AO->MO one electron integrals ... 0.0 sec ( 0.0%) +Configuration interaction steps + CI-setup phase ... 0.2 sec ( 11.7%) + CI-solution phase ... 0.4 sec ( 23.9%) + Generation of densities ... 0.0 sec ( 0.2%) +Orbital improvement steps + Orbital gradient ... 0.0 sec ( 0.1%) +CPCM steps + Total CPCM time ... 0.0 sec ( 0.1%) +Properties ... 0.0 sec ( 0.3%) + SOC integral calculation ... 0.0 sec ( 0.0%) + SSC RMEs (incl. integrals) ... 0.0 sec ( 0.0%) + SOC RMEs ... 0.0 sec ( 0.0%) + +Maximum memory used throughout the entire CASSCF-calculation: 42.3 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +------------------------------------------------------------------------------ + ORCA PROPERTY INTEGRAL CALCULATIONS +------------------------------------------------------------------------------ + +GBWName ... ho-h_cas_aDZ_scanSA.gbw +Number of atoms ... 3 +Number of basis functions ... 47 +Max core memory ... 2000 MB + +Dipole integrals ... YES +Quadrupole integrals ... NO +Linear momentum integrals ... NO +Angular momentum integrals ... YES +Higher moments length integrals ... NO +Higher moments velocity integrals ... NO +Kinetic energy integrals ... NO +GIAO right hand sides ... NO +GIAO dipole derivative integrals ... NO +SOC integrals ... NO +EPR diamagnetic integrals (GIAO) ... NO +EPR gauge integrals ... NO +Field gradient integrals ... NO ( 0 nuclei) +Spin-dipole/Fermi contact integrals ... NO ( 0 nuclei) +Contact density integrals ... NO ( 0 nuclei) +Nucleus-orbit integrals ... NO ( 0 nuclei) +Geometric perturbations ... NO ( 3 nuclei) + +Choice of electric origin ... Center of mass +Position of electric origin ... ( -2.4480, -0.1720, -0.0080) +Choice of magnetic origin ... GIAO +Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) + +Calculating integrals ... Electric Dipole (Length) done ( 0.0 sec) +Calculating integrals ... Angular Momentum (ElOri) done ( 0.0 sec) + +Property integrals calculated in 0.0 sec + +Maximum memory used throughout the entire PROPINT-calculation: 3.7 MB + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + ORCA-CASSCF +------------------------------------------------------------------------------- + +Setting up the integral package ... done + + +========================================== +CASSCF UV, CD spectra and dipole moments +========================================== +Calculating Transition_Moments ... + +-------------- +CASSCF TIMINGS +-------------- + +Total time ... 0.3 sec +Sum of individual times ... 0.2 sec ( 98.2%) + +Calculation of AO operators +Calculation of MO transformed quantities +Configuration interaction steps + CI-setup phase ... 0.2 sec ( 98.2%) +Orbital improvement steps + +Maximum memory used throughout the entire CASSCF-calculation: 40.7 MB + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -75.905554814835 +------------------------- -------------------- + + *** OPTIMIZATION RUN DONE *** + + +Storing optimized geometry in ho-h_cas_aDZ_scanSA.016.xyz ... done +Storing optimized geometry and energy in ho-h_cas_aDZ_scanSA.xyzall ... done +Storing actual gbw-file in ho-h_cas_aDZ_scanSA.016.gbw ... done + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +------------------------------------------------------------------------------ + ORCA PROPERTY CALCULATIONS +------------------------------------------------------------------------------ + +GBWName ... ho-h_cas_aDZ_scanSA.gbw +Number of atoms ... 3 +Number of basis functions ... 47 +Max core memory ... 2000 MB + +Electric properties: +Dipole moment ... YES +Quadrupole moment ... NO +Static polarizability (Dipole/Dipole) ... NO +Static polarizability (Dipole/Quad.) ... NO +Static polarizability (Quad./Quad.) ... NO +Static polarizability (Velocity) ... NO + +Atomic electric properties: +Dipole moment ... NO +Quadrupole moment ... NO +Static polarizability ... NO + +Choice of electric origin ... Center of mass +Position of electric origin ... -2.448021 -0.171983 -0.008039 + +General magnetic properties: +Magnetizability ... NO + +EPR properties: +g-Tensor (aka g-matrix) ... NO +Zero-Field splitting spin-orbit ... NO +Zero-field splitting spin-spin ... NO +Hyperfine couplings ... NO ( 0 nuclei) +Quadrupole couplings ... NO ( 0 nuclei) +Contact density ... NO ( 0 nuclei) + +NMR properties: +Chemical shifts ... NO ( 0 nuclei) +Spin-rotation constants ... NO ( 0 nuclei) +Spin-spin couplings ... NO ( 0 nuclei, 0 pairs) + +Choice of magnetic origin ... GIAO +Position of magnetic origin ... 0.000000 0.000000 0.000000 + +Properties with geometric perturbations: +SCF Hessian ... NO +IR spectrum ... NO +VCD spectrum ... NO +X-ray spectroscopy properties: +SCF XES/XAS/RIXS spectra ... NO + + +------------- +DIPOLE MOMENT +------------- + +Method : CASSCF +Type of density : Electron Density +Level : Unrelaxed density +State : -1 +Multiplicity : -1 +Irrep : 0 +Energy : -75.9055548148349999 Eh +Relativity type : +Basis : AO + X Y Z +Electronic contribution: -3.406368670 1.162954545 -0.000000000 +Nuclear contribution : 4.096828731 -1.230093120 0.000000000 + ----------------------------------------- +Total Dipole Moment : 0.690460061 -0.067138575 0.000000000 + ----------------------------------------- +Magnitude (a.u.) : 0.693716573 +Magnitude (Debye) : 1.763287399 + + + +-------------------- +Rotational spectrum +-------------------- + +Rotational constants in cm-1: 304.028472 0.956538 0.953538 +Rotational constants in MHz : 9114544.298099 28676.285174 28586.346479 + +Dipole components along the rotational axes: +x,y,z [a.u.] : -0.674790 0.160940 0.000000 +x,y,z [Debye]: -1.715179 0.409076 0.000000 + + + +Dipole moment calculation done in 0.2 sec + +Maximum memory used throughout the entire PROP-calculation: 19.1 MB + **** RELAXED SURFACE SCAN DONE *** + + SUMMARY OF THE CALCULATED SURFACE + +---------------------------- +RELAXED SURFACE SCAN RESULTS +---------------------------- + +Column 1: NONAME + +The Calculated Surface using the 'Actual Energy' + 4.00000000 -75.92129535 + 3.79333333 -75.92128991 + 3.58666667 -75.92127521 + 3.38000000 -75.92123869 + 3.17333333 -75.92115423 + 2.96666667 -75.92097062 + 2.76000000 -75.92058801 + 2.55333333 -75.92081693 + 2.34666667 -75.92038463 + 2.14000000 -75.91960223 + 1.93333333 -75.91816618 + 1.72666667 -75.91535317 + 1.52000000 -75.90974140 + 1.31333333 -75.89950765 + 1.10666667 -75.88780375 + 0.90000000 -75.90555481 + +The Calculated Surface using the SCF energy + 4.00000000 -75.92129535 + 3.79333333 -75.92128991 + 3.58666667 -75.92127521 + 3.38000000 -75.92123869 + 3.17333333 -75.92115423 + 2.96666667 -75.92097062 + 2.76000000 -75.92058801 + 2.55333333 -75.92081693 + 2.34666667 -75.92038463 + 2.14000000 -75.91960223 + 1.93333333 -75.91816618 + 1.72666667 -75.91535317 + 1.52000000 -75.90974140 + 1.31333333 -75.89950765 + 1.10666667 -75.88780375 + 0.90000000 -75.90555481 + +The Calculated Surfaces using the CASSCF energies + 4.00000000 -75.92179700 -75.92178449 -75.91980292 + 3.79333333 -75.92178718 -75.92176465 -75.91982062 + 3.58666667 -75.92176612 -75.92172602 -75.91984258 + 3.38000000 -75.92172129 -75.92165050 -75.91986171 + 3.17333333 -75.92162753 -75.92150318 -75.91985868 + 2.96666667 -75.92143680 -75.92121875 -75.91979015 + 2.76000000 -75.92105475 -75.92067232 -75.91957023 + 2.55333333 -75.92007432 -75.92403949 -75.91907958 + 2.34666667 -75.91850686 -75.92777536 -75.91674945 + 2.14000000 -75.91567500 -75.93444780 -75.91261112 + 1.93333333 -75.91072741 -75.94572319 -75.90548673 + 1.72666667 -75.90228336 -75.96324982 -75.89359613 + 1.52000000 -75.88833159 -75.98757307 -75.87472936 + 1.31333333 -75.86712895 -76.01557453 -75.84819816 + 1.10666667 -75.84502484 -76.03560575 -75.82555954 + 0.90000000 -75.90784803 -75.90784052 -75.89868268 + + +-------------------------------- +SUGGESTED CITATIONS FOR THIS RUN +-------------------------------- + +Below you find a list of papers that are relevant to this ORCA run +We neither can nor want to force you to cite these papers, but we appreciate if you do +You receive ORCA, which is the product of decades of hard work by many enthusiastic individuals, for free +The only thing we kindly ask in return is that you cite our papers, +We deeply appreciate it, if you show your appreciation for ORCA by not just citing the generic ORCA reference. + +Please note that relegating all ORCA citations to the supporting information does *not* help us. +SI sections are not indexed - citations you put there will not count into any citation statistics +But we need these citations in order to attract the funding resources that allow us to do what we are doing + +Therefore, if you are a happy ORCA user, please consider citing a few of the papers listed below in the main body of your paper + +In addition to the list printed below, the program has created the file ho-h_cas_aDZ_scanSA.bibtex that contains the list in bibtex format +You can import this file easily into all common literature databanks and citation aid programs + + +List of essential papers. We consider these as the minimum necessary citations + + 1. Neese,F. + Software update: the ORCA program system, version 5.0 + WIRES Comput. Molec. Sci., 2022 12(1)e1606 + doi.org/10.1002/wcms.1606 + +List of papers to cite with high priority. The work reported in these papers was absolutely +necessary for this run to complete. +Our perspective: the developers of density functionals and basis sets usually get cited in chemistry papers +Good! But without the algorithms to do something with them, the functionals or basis sets would not do anything. +Hence, in our opinion, the algorithm design and method developments papers are equally worthy of getting cited + + 1. Kollmar,C.; Sivalingam,K.; Helmich-Paris,B.; Angeli,C.; Neese,F. + A perturbation-based super-CI approach for the orbital optimization of a CASSCF wave function + J. Comput. Chem., 2019 40 1463-1470 + doi.org/10.1002/jcc.25801 + 2. Neese,F. + The SHARK Integral Generation and Digestion System + J. Comp. Chem., 2022 1-16 + doi.org/10.1002/jcc.26942 + 3. Ugandi,M.; Roemelt,M. + A recursive formulation of one-electron coupling coefficients for spin-adapted configuration interaction calculations featuring many unpaired electrons + Int. J. Quantum Chem., 2023 123 e27045 + doi.org/10.1002/qua.27045 + +List of suggested additional citations. These are papers that are important in the 'surrounding' of +of this run, or papers that preceded the highly important papers. If you like your results we are grateful for a citation. + + 1. Neese,F. + The ORCA program system + WIRES Comput. Molec. Sci., 2012 2(1)73-78 + doi.org/10.1002/wcms.81 + 2. Neese,F. + Software update: the ORCA program system, version 4.0 + WIRES Comput. Molec. Sci., 2018 8(1)1-6 + doi.org/10.1002/wcms.1327 + 3. Neese,F.; Wennmohs,F.; Becker,U.; Riplinger,C. + The ORCA quantum chemistry program package + J. Chem. Phys., 2020 152 Art. No. L224108 + doi.org/10.1063/5.0004608 + +List of optional additional citations + + 1. Neese,F. + Approximate second-order SCF convergence for spin unrestricted wavefunctions + Chem. Phys. Lett., 2000 325(1-3)93-98 + doi.org/10.1016/s0009-2614(00)00662-x + +Timings for individual modules: + +Sum of individual times ... 1826.636 sec (= 30.444 min) +Startup calculation ... 190.921 sec (= 3.182 min) 10.5 % +SCF iterations ... 171.360 sec (= 2.856 min) 9.4 % +CASSCF iterations ... 1126.721 sec (= 18.779 min) 61.7 % +Property integrals ... 163.566 sec (= 2.726 min) 9.0 % +Property calculations ... 22.111 sec (= 0.369 min) 1.2 % +SCF Gradient evaluation ... 151.300 sec (= 2.522 min) 8.3 % +Geometry relaxation ... 0.656 sec (= 0.011 min) 0.0 % + ****ORCA TERMINATED NORMALLY**** +TOTAL RUN TIME: 0 days 0 hours 33 minutes 12 seconds 318 msec diff --git a/regressionfiles.yaml b/regressionfiles.yaml index 26888b8..0815560 100644 --- a/regressionfiles.yaml +++ b/regressionfiles.yaml @@ -675,6 +675,8 @@ regressions: tests: - ReferencePolarTest - loc_entry: ORCA/ORCA3.0/benzene_td_singlets.out + - loc_entry: ORCA/ORCA3.0/casscf_beryllium_atom_nosym.out + - loc_entry: ORCA/ORCA3.0/casscf_beryllium_atom_sym.out - loc_entry: ORCA/ORCA3.0/chelpg.out - loc_entry: ORCA/ORCA3.0/dvb_bomd.out tests: @@ -718,6 +720,8 @@ regressions: - loc_entry: ORCA/ORCA4.0/Trp_polar.out tests: - ReferencePolarTest + - loc_entry: ORCA/ORCA4.0/casscf_beryllium_atom_nosym.out + - loc_entry: ORCA/ORCA4.0/casscf_beryllium_atom_sym.out - loc_entry: ORCA/ORCA4.0/comment_or_blank_line.out - loc_entry: ORCA/ORCA4.0/dvb_gopt.out tests: @@ -750,6 +754,8 @@ regressions: - loc_entry: ORCA/ORCA4.1/Trp_polar.out tests: - ReferencePolarTest + - loc_entry: ORCA/ORCA4.1/casscf_beryllium_atom_nosym.out + - loc_entry: ORCA/ORCA4.1/casscf_beryllium_atom_sym.out - loc_entry: ORCA/ORCA4.1/dvb_dispersion_bp86_d3zero.out tests: - GenericDispersionTest @@ -801,6 +807,8 @@ regressions: - ReferencePolarTest - loc_entry: ORCA/ORCA4.2/a_DLPNO.txt - loc_entry: ORCA/ORCA4.2/casscf.out + - loc_entry: ORCA/ORCA4.2/casscf_beryllium_atom_nosym.out + - loc_entry: ORCA/ORCA4.2/casscf_beryllium_atom_sym.out - loc_entry: ORCA/ORCA4.2/cope.out - loc_entry: ORCA/ORCA4.2/dvb_dispersion_bp86_d3zero.out tests: @@ -854,8 +862,13 @@ regressions: - GenericMP3Test - loc_entry: ORCA/ORCA5.0/ADBNA_Me_Mes_MesCz.log - loc_entry: ORCA/ORCA5.0/Benzene_opt_etsyms.log + - loc_entry: ORCA/ORCA5.0/casscf_beryllium_atom_nosym.out + - loc_entry: ORCA/ORCA5.0/casscf_beryllium_atom_sym.out - loc_entry: ORCA/ORCA5.0/dvb_soc.log - loc_entry: ORCA/ORCA5.0/steom_orbs.log + - loc_entry: ORCA/ORCA6.0/casscf_beryllium_atom_nosym.out + - loc_entry: ORCA/ORCA6.0/casscf_beryllium_atom_sym.out + - loc_entry: ORCA/ORCA6.0/ho-h_cas_aDZ_scanSA.out - loc_entry: Psi3/Psi3.4/dvb_sp_hf.out tests: - Psi3SPTest