***************** * 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 Prescott SINGLE_THREADED Core in use : Prescott Copyright (c) 2011-2014, The OpenBLAS Project Your calculation utilizes the geometrical counterpoise correction gCP Please cite in your paper: H.Kruse, S. Grimme J.Chem.Phys., 136, (2012), 154101 Your calculation utilizes the atom-pairwise dispersion correction based on tight binding partial charges (D4) Cite in your paper: E.Caldeweyher, C.Bannwarth, S.Grimme, J.Chem.Phys., (2017), 147, 034112. E.Caldeweyher, S.Ehlert, A.Hansen, H.Neugebauer, S.Grimme, J.Chem.Phys., (2018), in progress. ================================================================================ ----- Orbital basis set information ----- Your calculation utilizes the basis: def2-TZVP F. Weigend and R. Ahlrichs, Phys. Chem. Chem. Phys. 7, 3297 (2005). ----- AuxJ basis set information ----- Your calculation utilizes the basis: def2-mTZVPP/J Stefan Grimme, Andreas Hansen, Sebastian Ehlert, and Jan-Michael Mewes J. Chem. Phys. 154, 000000 (2021). DOI: 10.1063/5.0040021 ================================================================================ WARNINGS Please study these warnings very carefully! ================================================================================ Using LibXC functional ID 497 : Re-regularized SCAN exchange by Furness et al [ 1] J. W. Furness, A. D. Kaplan, J. Ning, J. P. Perdew, and J. Sun, J. Phys. Chem. Lett. 11, 8208 (2020) [ 2] J. W. Furness, A. D. Kaplan, J. Ning, J. P. Perdew, and J. Sun, J. Phys. Chem. Lett. 11, 9248 (2020) Using LibXC functional ID 498 : Re-regularized SCAN correlation by Furness et al [ 1] J. W. Furness, A. D. Kaplan, J. Ning, J. P. Perdew, and J. Sun, J. Phys. Chem. Lett. 11, 8208 (2020) [ 2] J. W. Furness, A. D. Kaplan, J. Ning, J. P. Perdew, and J. Sun, J. Phys. Chem. Lett. 11, 9248 (2020) Using LibXC functional ID 497 : Re-regularized SCAN exchange by Furness et al [ 1] J. W. Furness, A. D. Kaplan, J. Ning, J. P. Perdew, and J. Sun, J. Phys. Chem. Lett. 11, 8208 (2020) [ 2] J. W. Furness, A. D. Kaplan, J. Ning, J. P. Perdew, and J. Sun, J. Phys. Chem. Lett. 11, 9248 (2020) Using LibXC functional ID 498 : Re-regularized SCAN correlation by Furness et al [ 1] J. W. Furness, A. D. Kaplan, J. Ning, J. P. Perdew, and J. Sun, J. Phys. Chem. Lett. 11, 8208 (2020) [ 2] J. W. Furness, A. D. Kaplan, J. Ning, J. P. Perdew, and J. Sun, J. Phys. Chem. Lett. 11, 9248 (2020) WARNING: Geometry Optimization ===> : Switching off AutoStart For restart on a previous wavefunction, please use MOREAD INFO : the flag for use of the SHARK integral package has been found! ================================================================================ INPUT FILE ================================================================================ NAME = orca.inp | 1> ! r2SCAN-3c def2-tzvp opt slowconv normalprint xyzfile | 2> %pal nprocs 1 end | 3> *xyz 0 1 | 4> C 8.279217424449269e-17 -4.5249343039499265e-17 2.3400711587224035e-16 | 5> H 0.624946951894449 0.6249469518944492 0.6249469518944493 | 6> H -0.6249469518944493 -0.6249469518944492 0.6249469518944489 | 7> H 0.624946951894449 -0.624946951894449 -0.624946951894449 | 8> H -0.6249469518944492 0.6249469518944492 -0.6249469518944492 | 9> * | 10> | 11> ****END OF INPUT**** ================================================================================ ***************************** * Geometry Optimization Run * ***************************** Geometry optimization settings: Update method Update .... BFGS Choice of coordinates CoordSys .... Z-matrix Internals Initial Hessian InHess .... Almoef's Model 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 new redundant internal coordinates Making redundant internal coordinates ... (new 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 The first mode is .... 1 The number of degrees of freedom .... 9 ----------------------------------------------------------------- Redundant Internal Coordinates ----------------------------------------------------------------- Definition Initial Value Approx d2E/dq ----------------------------------------------------------------- 1. B(H 1,C 0) 1.0824 0.370241 2. B(H 2,C 0) 1.0824 0.370241 3. B(H 3,C 0) 1.0824 0.370241 4. B(H 4,C 0) 1.0824 0.370241 5. A(H 1,C 0,H 3) 109.4712 0.293393 6. A(H 2,C 0,H 3) 109.4712 0.293393 7. A(H 1,C 0,H 4) 109.4712 0.293393 8. A(H 2,C 0,H 4) 109.4712 0.293393 9. A(H 3,C 0,H 4) 109.4712 0.293393 10. A(H 1,C 0,H 2) 109.4712 0.293393 ----------------------------------------------------------------- Number of atoms .... 5 Number of degrees of freedom .... 10 ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 1 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 0.000000 -0.000000 0.000000 H 0.624947 0.624947 0.624947 H -0.624947 -0.624947 0.624947 H 0.624947 -0.624947 -0.624947 H -0.624947 0.624947 -0.624947 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 0.000000 -0.000000 0.000000 1 H 1.0000 0 1.008 1.180979 1.180979 1.180979 2 H 1.0000 0 1.008 -1.180979 -1.180979 1.180979 3 H 1.0000 0 1.008 1.180979 -1.180979 -1.180979 4 H 1.0000 0 1.008 -1.180979 1.180979 -1.180979 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 H 1 0 0 1.082439872716 0.00000000 0.00000000 H 1 2 0 1.082439872716 109.47122063 0.00000000 H 1 2 3 1.082439872716 109.47122063 240.00000000 H 1 2 3 1.082439872716 109.47122063 120.00000000 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 H 1 0 0 2.045514915871 0.00000000 0.00000000 H 1 2 0 2.045514915871 109.47122063 0.00000000 H 1 2 3 2.045514915871 109.47122063 240.00000000 H 1 2 3 2.045514915871 109.47122063 120.00000000 --------------------- BASIS SET INFORMATION --------------------- There are 2 groups of distinct atoms Group 1 Type C : 11s6p2d1f contracted to 5s3p2d1f pattern {62111/411/11/1} Group 2 Type H : 5s1p contracted to 3s1p pattern {311/1} Atom 0C basis set group => 1 Atom 1H basis set group => 2 Atom 2H basis set group => 2 Atom 3H basis set group => 2 Atom 4H basis set group => 2 --------------------------------- AUXILIARY/J BASIS SET INFORMATION --------------------------------- There are 2 groups of distinct atoms Group 1 Type C : 8s3p3d contracted to 6s3p3d pattern {311111/111/111} Group 2 Type H : 5s2p1d contracted to 3s1p1d pattern {311/2/1} Atom 0C basis set group => 1 Atom 1H basis set group => 2 Atom 2H basis set group => 2 Atom 3H basis set group => 2 Atom 4H basis set group => 2 ------------------------------------------------------------------------------ ORCA GTO INTEGRAL CALCULATION -- RI-GTO INTEGRALS CHOSEN -- ------------------------------------------------------------------------------ ------------------------------------------------------------------------------ ___ / \ - 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 orca.SHARKINP.tmp ... SHARK General Contraction Test: Segmented basis detected -> Pre-screening matrix *NOT* found on disk - recalculating with NShells=27 -> Leaving CheckPreScreeningMatrix ok ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 5 Number of basis functions ... 55 Number of shells ... 27 Maximum angular momentum ... 3 Integral batch strategy ... SHARK/LIBINT Hybrid RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) Printlevel ... 2 Contraction scheme used ... SEGMENTED contraction Coulomb Range Separation ... NOT USED Exchange Range Separation ... NOT USED Finite Nucleus Model ... NOT USED Auxiliary Coulomb fitting basis ... AVAILABLE # of basis functions in Aux-J ... 74 # of shells in Aux-J ... 32 Maximum angular momentum in Aux-J ... 2 Auxiliary J/K fitting basis ... NOT available Auxiliary Correlation fitting basis ... NOT available Auxiliary 'external' fitting basis ... NOT available Integral threshold ... 2.500000e-11 Primitive cut-off ... 2.500000e-12 Primitive pair pre-selection threshold ... 2.500000e-12 Calculating pre-screening integrals ... done ( 0.0 sec) Dimension = 27 Organizing shell pair data ... done ( 0.0 sec) Shell pair information Total number of shell pairs ... 378 Shell pairs after pre-screening ... 378 Total number of primitive shell pairs ... 1024 Primitive shell pairs kept ... 972 la=0 lb=0: 153 shell pairs la=1 lb=0: 119 shell pairs la=1 lb=1: 28 shell pairs la=2 lb=0: 34 shell pairs la=2 lb=1: 14 shell pairs la=2 lb=2: 3 shell pairs la=3 lb=0: 17 shell pairs la=3 lb=1: 7 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 RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 13.529226504024 Eh SHARK setup successfully completed in 0.2 seconds Maximum memory used throughout the entire GTOINT-calculation: 12.7 MB ------------------------------------------------------------------------------- ORCA SCF ------------------------------------------------------------------------------- ------------ SCF SETTINGS ------------ Hamiltonian: Density Functional Method .... DFT(GTOs) Functional kind .... Exchange Functional name .... Re-regularized SCAN exchange by Furness et al Functional family .... MGGA Functional refs [ 0] J. W. Furness, A. D. Kaplan, J. Ning, J. P. Perdew, and J. Sun, J. Phys. Chem. Lett. 11, 8208 (2020) [ 1] J. W. Furness, A. D. Kaplan, J. Ning, J. P. Perdew, and J. Sun, J. Phys. Chem. Lett. 11, 9248 (2020) Functional external parameters .... 8 Parameter 0 : c1 parameter Parameter 1 : c2 parameter Parameter 2 : d parameter Parameter 3 : k1 parameter Parameter 4 : taur parameter Parameter 5 : alphar parameter Parameter 6 : eta parameter Parameter 7 : dp2 parameter Functional kind .... Correlation Functional name .... Re-regularized SCAN correlation by Furness et al Functional family .... MGGA Functional refs [ 0] J. W. Furness, A. D. Kaplan, J. Ning, J. P. Perdew, and J. Sun, J. Phys. Chem. Lett. 11, 8208 (2020) [ 1] J. W. Furness, A. D. Kaplan, J. Ning, J. P. Perdew, and J. Sun, J. Phys. Chem. Lett. 11, 9248 (2020) Functional external parameters .... 0 Gradients option PostSCFGGA .... off Density functional embedding theory .... OFF RI-approximation to the Coulomb term is turned on Number of AuxJ basis functions .... 74 General Settings: Integral files IntName .... orca Hartree-Fock type HFTyp .... RHF Total Charge Charge .... 0 Multiplicity Mult .... 1 Number of Electrons NEL .... 10 Basis Dimension Dim .... 55 Nuclear Repulsion ENuc .... 13.5292265040 Eh Convergence Acceleration: DIIS CNVDIIS .... on Start iteration DIISMaxIt .... 0 Startup error DIISStart .... 0.200000 # of expansion vecs DIISMaxEq .... 5 Bias factor DIISBfac .... 1.050 Max. coefficient DIISMaxC .... 10.000 Trust-Rad. Augm. Hess. CNVTRAH .... auto Auto Start mean grad. ratio tolernc. .... 1.125000 Auto Start start iteration .... 20 Auto Start num. interpolation iter. .... 10 Max. Number of Micro iterations .... 16 Max. Number of Macro iterations .... Maxiter - #DIIS iter Number of Davidson start vectors .... 2 Converg. threshold I (grad. norm) .... 1.000e-05 Converg. threshold II (energy diff.) .... 1.000e-08 Grad. Scal. Fac. for Micro threshold .... 0.100 Minimum threshold for Micro iter. .... 0.010 NR start threshold (gradient norm) .... 0.001 Initial trust radius .... 0.400 Minimum AH scaling param. (alpha) .... 1.000 Maximum AH scaling param. (alpha) .... 1000.000 Orbital update algorithm .... Taylor White noise on init. David. guess .... on Maximum white noise .... 0.010 Quad. conv. algorithm .... NR COSX micro iterations for RIJONX calc.... off SOSCF CNVSOSCF .... on Start iteration SOSCFMaxIt .... 150 Startup grad/error SOSCFStart .... 0.001000 Level Shifting CNVShift .... on Level shift para. LevelShift .... 0.2500 Turn off err/grad. ShiftErr .... 0.0000 Zerner damping CNVZerner .... off Static damping CNVDamp .... on Fraction old density DampFac .... 0.8500 Max. Damping (<1) DampMax .... 0.9800 Min. Damping (>=0) DampMin .... 0.0000 Turn off err/grad. DampErr .... 0.0300 Fernandez-Rico CNVRico .... off SCF Procedure: Maximum # iterations MaxIter .... 125 SCF integral mode SCFMode .... Direct Integral package .... SHARK and LIBINT hybrid scheme Reset frequency DirectResetFreq .... 20 Integral Threshold Thresh .... 2.500e-11 Eh Primitive CutOff TCut .... 2.500e-12 Eh Convergence Tolerance: Convergence Check Mode ConvCheckMode .... Total+1el-Energy Convergence forced ConvForced .... 0 Energy Change TolE .... 1.000e-08 Eh 1-El. energy change .... 1.000e-05 Eh Orbital Gradient TolG .... 1.000e-05 Orbital Rotation angle TolX .... 1.000e-05 DIIS Error TolErr .... 5.000e-07 Diagonalization of the overlap matrix: Smallest eigenvalue ... 1.405e-03 Time for diagonalization ... 0.006 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.001 sec Total time needed ... 0.007 sec SHARK General Contraction Test: Segmented basis detected -> Pre-screening matrix found on disk - Trying to read with NShells=27 -> Passing Pre-screening matrix on to SHARK ...ok -> Leaving CheckPreScreeningMatrix ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 5 Number of basis functions ... 55 Number of shells ... 27 Maximum angular momentum ... 3 Integral batch strategy ... SHARK/LIBINT Hybrid RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) Printlevel ... 2 Contraction scheme used ... SEGMENTED contraction Coulomb Range Separation ... NOT USED Exchange Range Separation ... NOT USED Finite Nucleus Model ... NOT USED Auxiliary Coulomb fitting basis ... AVAILABLE # of basis functions in Aux-J ... 74 # of shells in Aux-J ... 32 Maximum angular momentum in Aux-J ... 2 Auxiliary J/K fitting basis ... NOT available Auxiliary Correlation fitting basis ... NOT available Auxiliary 'external' fitting basis ... NOT available Integral threshold ... 2.500000e-11 Primitive cut-off ... 2.500000e-12 Primitive pair pre-selection threshold ... 2.500000e-12 Time for model grid setup = 0.022 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 ... -> Generating integrals - -> L=0 0 : 0.002 sec done= 4743 skipped= 0 prim-skipped= 0 -> L=1 0 : 0.001 sec done= 3689 skipped= 0 prim-skipped= 0 -> L=1 1 : 0.001 sec done= 868 skipped= 0 prim-skipped= 0 -> L=2 0 : 0.001 sec done= 1054 skipped= 0 prim-skipped= 0 -> L=2 1 : 0.001 sec done= 434 skipped= 0 prim-skipped= 0 -> L=2 2 : 0.001 sec done= 93 skipped= 0 prim-skipped= 0 -> L=3 0 : 0.001 sec done= 527 skipped= 0 prim-skipped= 0 -> L=3 1 : 0.001 sec done= 217 skipped= 0 prim-skipped= 0 -> L=3 2 : 0.001 sec done= 62 skipped= 0 prim-skipped= 0 -> L=3 3 : 0.000 sec done= 31 skipped= 0 prim-skipped= 0 done ( 0.0 sec) Reading the grid ... done Mapping shells ... done Starting the XC term evaluation ... done ( 0.0 sec) promolecular density results # of electrons = 10.002499068 EX = -6.272804391 EC = -0.295121860 EX+EC = -6.567926251 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) ------------------ ------------------- 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... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Angular grids for H and He will be reduced by one unit Partially contracted basis set ... off Rotationally invariant grid construction ... off Total number of grid points ... 19244 Total number of batches ... 303 Average number of points per batch ... 63 Average number of grid points per atom ... 3849 Time for grid setup = 0.078 sec -------------- SCF ITERATIONS -------------- *** Starting incremental Fock matrix formation *** ==>> SHARK/AuxDens: NDens=1 Thresh = 2.500000e-11 TCut= 2.500000e-12 Lmax=3 LmaxAux=2 -> Making Hermite density - ok 0.000 sec -> Making Aux-basis density - (lmax=3) -> L=0 0: 0.001 sec done= 4896 (100.0%) skipped= 0 -> L=1 0: 0.001 sec done= 3330 ( 87.4%) skipped= 478 -> L=1 1: 0.000 sec done= 896 (100.0%) skipped= 0 -> L=2 0: 0.001 sec done= 768 ( 70.6%) skipped= 320 -> L=2 1: 0.001 sec done= 448 (100.0%) skipped= 0 -> L=2 2: 0.002 sec done= 96 (100.0%) skipped= 0 -> L=3 0: 0.001 sec done= 544 (100.0%) skipped= 0 -> L=3 1: 0.000 sec done= 224 (100.0%) skipped= 0 -> L=3 2: 0.000 sec done= 64 (100.0%) skipped= 0 -> L=3 3: 0.000 sec done= 32 (100.0%) skipped= 0 -> Aux basis density formed in 0.0 sec -> Solving linear equations - ok ( 0.0 sec) Auxbasis Hermite Density: P|s> ... -40.368 P|p> ... -40.368 P|d> ... -40.368 Building the Coulomb matrix: J|ss> ... done ( 0.0 sec) ndone= 18528 nskipped1= 2856 nskipped2= 512 J|ps> ... done ( 0.0 sec) ndone= 12080 nskipped1= 1836 nskipped2= 160 J|pp> ... done ( 0.0 sec) ndone= 2440 nskipped1= 366 nskipped2= 0 J|ds> ... done ( 0.0 sec) ndone= 2480 nskipped1= 372 nskipped2= 0 J|dp> ... done ( 0.0 sec) ndone= 800 nskipped1= 120 nskipped2= 0 J|dd> ... done ( 0.0 sec) ndone= 120 nskipped1= 18 nskipped2= 0 J|fs> ... done ( 0.0 sec) ndone= 1240 nskipped1= 186 nskipped2= 0 J|fp> ... done ( 0.0 sec) ndone= 400 nskipped1= 60 nskipped2= 0 J|fd> ... done ( 0.0 sec) ndone= 80 nskipped1= 12 nskipped2= 0 J|ff> ... done ( 0.0 sec) ndone= 40 nskipped1= 6 nskipped2= 0 Coulomb matrix built in 0.0 sec Total time for Split-RI-J ... 0.015 sec (0) Prelude ... 0.000 sec (1) Hermite density ... 0.000 sec (2) Aux basis density ... 0.000 sec (inner= 0.0) (3) Linear equation solution ... 0.000 sec (4) J-Matrix construction ... 0.007 sec (inner= 0.0) --------------------------------------------------------- ---------------------------- ! ITERATION 0 ! ---------------------------- Total Energy : -40.419790972653 Eh Energy Change : -40.419790972653 Eh MAX-DP : 0.020963499490 RMS-DP : 0.001101226250 Actual Damping : 0.8500 Actual Level Shift : 0.2500 Eh Int. Num. El. : 10.00004199 (UP= 5.00002099 DN= 5.00002099) Exchange : -6.80678381 Correlation : -0.28986939 ==>> SHARK/AuxDens: NDens=1 Thresh = 2.500000e-11 TCut= 2.500000e-12 Lmax=3 LmaxAux=2 -> Making Hermite density - ok 0.000 sec -> Making Aux-basis density - (lmax=3) -> L=0 0: 0.001 sec done= 4896 (100.0%) skipped= 0 -> L=1 0: 0.001 sec done= 3362 ( 88.3%) skipped= 446 -> L=1 1: 0.000 sec done= 896 (100.0%) skipped= 0 -> L=2 0: 0.000 sec done= 768 ( 70.6%) skipped= 320 -> L=2 1: 0.000 sec done= 448 (100.0%) skipped= 0 -> L=2 2: 0.000 sec done= 96 (100.0%) skipped= 0 -> L=3 0: 0.000 sec done= 544 (100.0%) skipped= 0 -> L=3 1: 0.000 sec done= 224 (100.0%) skipped= 0 -> L=3 2: 0.000 sec done= 64 (100.0%) skipped= 0 -> L=3 3: 0.000 sec done= 32 (100.0%) skipped= 0 -> Aux basis density formed in 0.0 sec -> Solving linear equations - ok ( 0.0 sec) Auxbasis Hermite Density: P|s> ... -40.368 P|p> ... -40.368 P|d> ... -40.368 Building the Coulomb matrix: J|ss> ... done ( 0.0 sec) ndone= 20670 nskipped1= 714 nskipped2= 512 J|ps> ... done ( 0.0 sec) ndone= 13541 nskipped1= 351 nskipped2= 184 J|pp> ... done ( 0.0 sec) ndone= 2794 nskipped1= 12 nskipped2= 0 J|ds> ... done ( 0.0 sec) ndone= 2774 nskipped1= 78 nskipped2= 0 J|dp> ... done ( 0.0 sec) ndone= 920 nskipped1= 0 nskipped2= 0 J|dd> ... done ( 0.0 sec) ndone= 138 nskipped1= 0 nskipped2= 0 J|fs> ... done ( 0.0 sec) ndone= 1376 nskipped1= 50 nskipped2= 0 J|fp> ... done ( 0.0 sec) ndone= 460 nskipped1= 0 nskipped2= 0 J|fd> ... done ( 0.0 sec) ndone= 92 nskipped1= 0 nskipped2= 0 J|ff> ... done ( 0.0 sec) ndone= 46 nskipped1= 0 nskipped2= 0 Coulomb matrix built in 0.0 sec Total time for Split-RI-J ... 0.004 sec (0) Prelude ... 0.000 sec (1) Hermite density ... 0.000 sec (2) Aux basis density ... 0.000 sec (inner= 0.0) (3) Linear equation solution ... 0.000 sec (4) J-Matrix construction ... 0.002 sec (inner= 0.0) --------------------------------------------------------- ---------------------------- ! ITERATION 1 ! ---------------------------- Total Energy : -40.441846299211 Eh Energy Change : -0.022055326558 Eh MAX-DP : 0.017751703770 RMS-DP : 0.001083377526 Actual Damping : 0.8500 Actual Level Shift : 0.2500 Eh Int. Num. El. : 10.00004633 (UP= 5.00002317 DN= 5.00002317) Exchange : -6.75489157 Correlation : -0.28793196 ==>> SHARK/AuxDens: NDens=1 Thresh = 2.500000e-11 TCut= 2.500000e-12 Lmax=3 LmaxAux=2 -> Making Hermite density - ok 0.000 sec -> Making Aux-basis density - (lmax=3) -> L=0 0: 0.001 sec done= 4896 (100.0%) skipped= 0 -> L=1 0: 0.001 sec done= 3398 ( 89.2%) skipped= 410 -> L=1 1: 0.000 sec done= 896 (100.0%) skipped= 0 -> L=2 0: 0.000 sec done= 768 ( 70.6%) skipped= 320 -> L=2 1: 0.000 sec done= 448 (100.0%) skipped= 0 -> L=2 2: 0.000 sec done= 96 (100.0%) skipped= 0 -> L=3 0: 0.000 sec done= 544 (100.0%) skipped= 0 -> L=3 1: 0.000 sec done= 224 (100.0%) skipped= 0 -> L=3 2: 0.000 sec done= 64 (100.0%) skipped= 0 -> L=3 3: 0.000 sec done= 32 (100.0%) skipped= 0 -> Aux basis density formed in 0.0 sec -> Solving linear equations - ok ( 0.0 sec) Auxbasis Hermite Density: P|s> ... -40.368 P|p> ... -40.368 P|d> ... -40.368 Building the Coulomb matrix: J|ss> ... done ( 0.0 sec) ndone= 20724 nskipped1= 660 nskipped2= 512 J|ps> ... done ( 0.0 sec) ndone= 13568 nskipped1= 324 nskipped2= 184 J|pp> ... done ( 0.0 sec) ndone= 2800 nskipped1= 6 nskipped2= 0 J|ds> ... done ( 0.0 sec) ndone= 2774 nskipped1= 78 nskipped2= 0 J|dp> ... done ( 0.0 sec) ndone= 920 nskipped1= 0 nskipped2= 0 J|dd> ... done ( 0.0 sec) ndone= 138 nskipped1= 0 nskipped2= 0 J|fs> ... done ( 0.0 sec) ndone= 1384 nskipped1= 42 nskipped2= 0 J|fp> ... done ( 0.0 sec) ndone= 460 nskipped1= 0 nskipped2= 0 J|fd> ... done ( 0.0 sec) ndone= 92 nskipped1= 0 nskipped2= 0 J|ff> ... done ( 0.0 sec) ndone= 46 nskipped1= 0 nskipped2= 0 Coulomb matrix built in 0.0 sec Total time for Split-RI-J ... 0.004 sec (0) Prelude ... 0.000 sec (1) Hermite density ... 0.000 sec (2) Aux basis density ... 0.000 sec (inner= 0.0) (3) Linear equation solution ... 0.000 sec (4) J-Matrix construction ... 0.002 sec (inner= 0.0) --------------------------------------------------------- ***Turning on DIIS*** ---------------------------- ! ITERATION 2 ! ---------------------------- Total Energy : -40.456237266569 Eh Energy Change : -0.014390967359 Eh MAX-DP : 0.013364460873 RMS-DP : 0.000840307224 Actual Damping : 0.8500 Actual Level Shift : 0.2500 Eh Int. Num. El. : 10.00005073 (UP= 5.00002536 DN= 5.00002536) Exchange : -6.70557997 Correlation : -0.28594979 DIIS-Error : 0.114932500118 ==>> SHARK/AuxDens: NDens=1 Thresh = 2.500000e-11 TCut= 2.500000e-12 Lmax=3 LmaxAux=2 -> Making Hermite density - ok 0.000 sec -> Making Aux-basis density - (lmax=3) -> L=0 0: 0.001 sec done= 4896 (100.0%) skipped= 0 -> L=1 0: 0.001 sec done= 3489 ( 91.6%) skipped= 319 -> L=1 1: 0.000 sec done= 896 (100.0%) skipped= 0 -> L=2 0: 0.000 sec done= 770 ( 70.8%) skipped= 318 -> L=2 1: 0.000 sec done= 448 (100.0%) skipped= 0 -> L=2 2: 0.000 sec done= 96 (100.0%) skipped= 0 -> L=3 0: 0.000 sec done= 544 (100.0%) skipped= 0 -> L=3 1: 0.000 sec done= 224 (100.0%) skipped= 0 -> L=3 2: 0.000 sec done= 64 (100.0%) skipped= 0 -> L=3 3: 0.000 sec done= 32 (100.0%) skipped= 0 -> Aux basis density formed in 0.0 sec -> Solving linear equations - ok ( 0.0 sec) Auxbasis Hermite Density: P|s> ... -40.368 P|p> ... -40.368 P|d> ... -40.368 Building the Coulomb matrix: J|ss> ... done ( 0.0 sec) ndone= 20670 nskipped1= 714 nskipped2= 512 J|ps> ... done ( 0.0 sec) ndone= 13541 nskipped1= 351 nskipped2= 184 J|pp> ... done ( 0.0 sec) ndone= 2794 nskipped1= 12 nskipped2= 0 J|ds> ... done ( 0.0 sec) ndone= 2774 nskipped1= 78 nskipped2= 0 J|dp> ... done ( 0.0 sec) ndone= 920 nskipped1= 0 nskipped2= 0 J|dd> ... done ( 0.0 sec) ndone= 138 nskipped1= 0 nskipped2= 0 J|fs> ... done ( 0.0 sec) ndone= 1376 nskipped1= 50 nskipped2= 0 J|fp> ... done ( 0.0 sec) ndone= 460 nskipped1= 0 nskipped2= 0 J|fd> ... done ( 0.0 sec) ndone= 92 nskipped1= 0 nskipped2= 0 J|ff> ... done ( 0.0 sec) ndone= 46 nskipped1= 0 nskipped2= 0 Coulomb matrix built in 0.0 sec Total time for Split-RI-J ... 0.004 sec (0) Prelude ... 0.000 sec (1) Hermite density ... 0.000 sec (2) Aux basis density ... 0.000 sec (inner= 0.0) (3) Linear equation solution ... 0.000 sec (4) J-Matrix construction ... 0.001 sec (inner= 0.0) --------------------------------------------------------- ---------------------------- ! ITERATION 3 ! ---------------------------- Total Energy : -40.465144599112 Eh Energy Change : -0.008907332543 Eh MAX-DP : 0.007059055102 RMS-DP : 0.000465195880 Actual Damping : 0.8500 Actual Level Shift : 0.2500 Eh Int. Num. El. : 10.00005393 (UP= 5.00002697 DN= 5.00002697) Exchange : -6.66949484 Correlation : -0.28436216 DIIS-Error : 0.075323975228 DIIS coefficients: -1.27547 2.27547 ==>> SHARK/AuxDens: NDens=1 Thresh = 2.500000e-11 TCut= 2.500000e-12 Lmax=3 LmaxAux=2 -> Making Hermite density - ok 0.000 sec -> Making Aux-basis density - (lmax=3) -> L=0 0: 0.001 sec done= 4896 (100.0%) skipped= 0 -> L=1 0: 0.001 sec done= 3569 ( 93.7%) skipped= 239 -> L=1 1: 0.000 sec done= 896 (100.0%) skipped= 0 -> L=2 0: 0.000 sec done= 778 ( 71.5%) skipped= 310 -> L=2 1: 0.000 sec done= 448 (100.0%) skipped= 0 -> L=2 2: 0.000 sec done= 96 (100.0%) skipped= 0 -> L=3 0: 0.000 sec done= 544 (100.0%) skipped= 0 -> L=3 1: 0.000 sec done= 224 (100.0%) skipped= 0 -> L=3 2: 0.000 sec done= 64 (100.0%) skipped= 0 -> L=3 3: 0.000 sec done= 32 (100.0%) skipped= 0 -> Aux basis density formed in 0.0 sec -> Solving linear equations - ok ( 0.0 sec) Auxbasis Hermite Density: P|s> ... -40.368 P|p> ... -40.368 P|d> ... -40.368 Building the Coulomb matrix: J|ss> ... done ( 0.0 sec) ndone= 20550 nskipped1= 834 nskipped2= 512 J|ps> ... done ( 0.0 sec) ndone= 13527 nskipped1= 365 nskipped2= 184 J|pp> ... done ( 0.0 sec) ndone= 2794 nskipped1= 12 nskipped2= 0 J|ds> ... done ( 0.0 sec) ndone= 2770 nskipped1= 82 nskipped2= 0 J|dp> ... done ( 0.0 sec) ndone= 919 nskipped1= 1 nskipped2= 0 J|dd> ... done ( 0.0 sec) ndone= 138 nskipped1= 0 nskipped2= 0 J|fs> ... done ( 0.0 sec) ndone= 1376 nskipped1= 50 nskipped2= 0 J|fp> ... done ( 0.0 sec) ndone= 459 nskipped1= 1 nskipped2= 0 J|fd> ... done ( 0.0 sec) ndone= 92 nskipped1= 0 nskipped2= 0 J|ff> ... done ( 0.0 sec) ndone= 46 nskipped1= 0 nskipped2= 0 Coulomb matrix built in 0.0 sec Total time for Split-RI-J ... 0.004 sec (0) Prelude ... 0.000 sec (1) Hermite density ... 0.000 sec (2) Aux basis density ... 0.000 sec (inner= 0.0) (3) Linear equation solution ... 0.000 sec (4) J-Matrix construction ... 0.002 sec (inner= 0.0) --------------------------------------------------------- ---------------------------- ! ITERATION 4 ! ---------------------------- Total Energy : -40.471438227454 Eh Energy Change : -0.006293628342 Eh MAX-DP : 0.004352729893 RMS-DP : 0.000281072116 Actual Damping : 0.8500 Actual Level Shift : 0.2500 Eh Int. Num. El. : 10.00005551 (UP= 5.00002776 DN= 5.00002776) Exchange : -6.65163444 Correlation : -0.28349580 DIIS-Error : 0.055387277674 DIIS coefficients: -0.59416 -0.50705 2.10122 ==>> SHARK/AuxDens: NDens=1 Thresh = 2.500000e-11 TCut= 2.500000e-12 Lmax=3 LmaxAux=2 -> Making Hermite density - ok 0.000 sec -> Making Aux-basis density - (lmax=3) -> L=0 0: 0.001 sec done= 4896 (100.0%) skipped= 0 -> L=1 0: 0.001 sec done= 3568 ( 93.7%) skipped= 240 -> L=1 1: 0.000 sec done= 896 (100.0%) skipped= 0 -> L=2 0: 0.000 sec done= 778 ( 71.5%) skipped= 310 -> L=2 1: 0.000 sec done= 448 (100.0%) skipped= 0 -> L=2 2: 0.000 sec done= 96 (100.0%) skipped= 0 -> L=3 0: 0.000 sec done= 544 (100.0%) skipped= 0 -> L=3 1: 0.000 sec done= 224 (100.0%) skipped= 0 -> L=3 2: 0.000 sec done= 64 (100.0%) skipped= 0 -> L=3 3: 0.000 sec done= 32 (100.0%) skipped= 0 -> Aux basis density formed in 0.0 sec -> Solving linear equations - ok ( 0.0 sec) Auxbasis Hermite Density: P|s> ... -40.368 P|p> ... -40.368 P|d> ... -40.368 Building the Coulomb matrix: J|ss> ... done ( 0.0 sec) ndone= 20528 nskipped1= 856 nskipped2= 512 J|ps> ... done ( 0.0 sec) ndone= 13391 nskipped1= 505 nskipped2= 180 J|pp> ... done ( 0.0 sec) ndone= 2788 nskipped1= 18 nskipped2= 0 J|ds> ... done ( 0.0 sec) ndone= 2763 nskipped1= 89 nskipped2= 0 J|dp> ... done ( 0.0 sec) ndone= 919 nskipped1= 1 nskipped2= 0 J|dd> ... done ( 0.0 sec) ndone= 138 nskipped1= 0 nskipped2= 0 J|fs> ... done ( 0.0 sec) ndone= 1375 nskipped1= 51 nskipped2= 0 J|fp> ... done ( 0.0 sec) ndone= 459 nskipped1= 1 nskipped2= 0 J|fd> ... done ( 0.0 sec) ndone= 92 nskipped1= 0 nskipped2= 0 J|ff> ... done ( 0.0 sec) ndone= 46 nskipped1= 0 nskipped2= 0 Coulomb matrix built in 0.0 sec Total time for Split-RI-J ... 0.004 sec (0) Prelude ... 0.000 sec (1) Hermite density ... 0.000 sec (2) Aux basis density ... 0.000 sec (inner= 0.0) (3) Linear equation solution ... 0.000 sec (4) J-Matrix construction ... 0.002 sec (inner= 0.0) --------------------------------------------------------- ---------------------------- ! ITERATION 5 ! ---------------------------- Total Energy : -40.476180338029 Eh Energy Change : -0.004742110575 Eh MAX-DP : 0.003124832889 RMS-DP : 0.000192199794 Actual Damping : 0.8500 Actual Level Shift : 0.2500 Eh Int. Num. El. : 10.00005645 (UP= 5.00002822 DN= 5.00002822) Exchange : -6.64145502 Correlation : -0.28298943 DIIS-Error : 0.043864612367 DIIS coefficients: -0.32183 -0.38741 -0.29396 2.00320 ==>> SHARK/AuxDens: NDens=1 Thresh = 2.500000e-11 TCut= 2.500000e-12 Lmax=3 LmaxAux=2 -> Making Hermite density - ok 0.000 sec -> Making Aux-basis density - (lmax=3) -> L=0 0: 0.001 sec done= 4896 (100.0%) skipped= 0 -> L=1 0: 0.001 sec done= 3556 ( 93.4%) skipped= 252 -> L=1 1: 0.000 sec done= 896 (100.0%) skipped= 0 -> L=2 0: 0.000 sec done= 774 ( 71.1%) skipped= 314 -> L=2 1: 0.000 sec done= 448 (100.0%) skipped= 0 -> L=2 2: 0.000 sec done= 96 (100.0%) skipped= 0 -> L=3 0: 0.000 sec done= 544 (100.0%) skipped= 0 -> L=3 1: 0.000 sec done= 224 (100.0%) skipped= 0 -> L=3 2: 0.000 sec done= 64 (100.0%) skipped= 0 -> L=3 3: 0.000 sec done= 32 (100.0%) skipped= 0 -> Aux basis density formed in 0.0 sec -> Solving linear equations - ok ( 0.0 sec) Auxbasis Hermite Density: P|s> ... -40.368 P|p> ... -40.368 P|d> ... -40.368 Building the Coulomb matrix: J|ss> ... done ( 0.0 sec) ndone= 20500 nskipped1= 884 nskipped2= 512 J|ps> ... done ( 0.0 sec) ndone= 13397 nskipped1= 499 nskipped2= 180 J|pp> ... done ( 0.0 sec) ndone= 2788 nskipped1= 18 nskipped2= 0 J|ds> ... done ( 0.0 sec) ndone= 2763 nskipped1= 89 nskipped2= 0 J|dp> ... done ( 0.0 sec) ndone= 919 nskipped1= 1 nskipped2= 0 J|dd> ... done ( 0.0 sec) ndone= 138 nskipped1= 0 nskipped2= 0 J|fs> ... done ( 0.0 sec) ndone= 1375 nskipped1= 51 nskipped2= 0 J|fp> ... done ( 0.0 sec) ndone= 459 nskipped1= 1 nskipped2= 0 J|fd> ... done ( 0.0 sec) ndone= 92 nskipped1= 0 nskipped2= 0 J|ff> ... done ( 0.0 sec) ndone= 46 nskipped1= 0 nskipped2= 0 Coulomb matrix built in 0.0 sec Total time for Split-RI-J ... 0.004 sec (0) Prelude ... 0.000 sec (1) Hermite density ... 0.000 sec (2) Aux basis density ... 0.000 sec (inner= 0.0) (3) Linear equation solution ... 0.000 sec (4) J-Matrix construction ... 0.001 sec (inner= 0.0) --------------------------------------------------------- ---------------------------- ! ITERATION 6 ! ---------------------------- Total Energy : -40.479963029515 Eh Energy Change : -0.003782691486 Eh MAX-DP : 0.002440021091 RMS-DP : 0.000144236458 Actual Damping : 0.8500 Actual Level Shift : 0.2500 Eh Int. Num. El. : 10.00005712 (UP= 5.00002856 DN= 5.00002856) Exchange : -6.63463219 Correlation : -0.28264882 DIIS-Error : 0.036027181114 DIIS coefficients: -0.18848 -0.27237 -0.28895 -0.20405 1.95385 ==>> SHARK/AuxDens: NDens=1 Thresh = 2.500000e-11 TCut= 2.500000e-12 Lmax=3 LmaxAux=2 -> Making Hermite density - ok 0.000 sec -> Making Aux-basis density - (lmax=3) -> L=0 0: 0.001 sec done= 4896 (100.0%) skipped= 0 -> L=1 0: 0.001 sec done= 3502 ( 92.0%) skipped= 306 -> L=1 1: 0.000 sec done= 896 (100.0%) skipped= 0 -> L=2 0: 0.000 sec done= 786 ( 72.2%) skipped= 302 -> L=2 1: 0.000 sec done= 448 (100.0%) skipped= 0 -> L=2 2: 0.000 sec done= 96 (100.0%) skipped= 0 -> L=3 0: 0.000 sec done= 544 (100.0%) skipped= 0 -> L=3 1: 0.000 sec done= 224 (100.0%) skipped= 0 -> L=3 2: 0.000 sec done= 64 (100.0%) skipped= 0 -> L=3 3: 0.000 sec done= 32 (100.0%) skipped= 0 -> Aux basis density formed in 0.0 sec -> Solving linear equations - ok ( 0.0 sec) Auxbasis Hermite Density: P|s> ... -40.368 P|p> ... -40.368 P|d> ... -40.368 Building the Coulomb matrix: J|ss> ... done ( 0.0 sec) ndone= 20198 nskipped1= 1186 nskipped2= 512 J|ps> ... done ( 0.0 sec) ndone= 13113 nskipped1= 787 nskipped2= 176 J|pp> ... done ( 0.0 sec) ndone= 2744 nskipped1= 62 nskipped2= 0 J|ds> ... done ( 0.0 sec) ndone= 2690 nskipped1= 162 nskipped2= 0 J|dp> ... done ( 0.0 sec) ndone= 900 nskipped1= 20 nskipped2= 0 J|dd> ... done ( 0.0 sec) ndone= 138 nskipped1= 0 nskipped2= 0 J|fs> ... done ( 0.0 sec) ndone= 1356 nskipped1= 70 nskipped2= 0 J|fp> ... done ( 0.0 sec) ndone= 449 nskipped1= 11 nskipped2= 0 J|fd> ... done ( 0.0 sec) ndone= 91 nskipped1= 1 nskipped2= 0 J|ff> ... done ( 0.0 sec) ndone= 46 nskipped1= 0 nskipped2= 0 Coulomb matrix built in 0.0 sec Total time for Split-RI-J ... 0.004 sec (0) Prelude ... 0.000 sec (1) Hermite density ... 0.000 sec (2) Aux basis density ... 0.000 sec (inner= 0.0) (3) Linear equation solution ... 0.000 sec (4) J-Matrix construction ... 0.002 sec (inner= 0.0) --------------------------------------------------------- ---------------------------- ! ITERATION 7 ! ---------------------------- Total Energy : -40.483068507039 Eh Energy Change : -0.003105477524 Eh MAX-DP : 0.002022655369 RMS-DP : 0.000115894981 Actual Damping : 0.8500 Actual Level Shift : 0.2500 Eh Int. Num. El. : 10.00005766 (UP= 5.00002883 DN= 5.00002883) Exchange : -6.62954759 Correlation : -0.28239426 DIIS-Error : 0.030109927886 DIIS coefficients: 2.15463 -0.29911 -0.33951 -0.31120 -0.20481 ==>> SHARK/AuxDens: NDens=1 Thresh = 2.500000e-11 TCut= 2.500000e-12 Lmax=3 LmaxAux=2 -> Making Hermite density - ok 0.000 sec -> Making Aux-basis density - (lmax=3) -> L=0 0: 0.001 sec done= 4896 (100.0%) skipped= 0 -> L=1 0: 0.001 sec done= 3584 ( 94.1%) skipped= 224 -> L=1 1: 0.000 sec done= 896 (100.0%) skipped= 0 -> L=2 0: 0.000 sec done= 815 ( 74.9%) skipped= 273 -> L=2 1: 0.000 sec done= 448 (100.0%) skipped= 0 -> L=2 2: 0.000 sec done= 96 (100.0%) skipped= 0 -> L=3 0: 0.000 sec done= 544 (100.0%) skipped= 0 -> L=3 1: 0.000 sec done= 224 (100.0%) skipped= 0 -> L=3 2: 0.000 sec done= 64 (100.0%) skipped= 0 -> L=3 3: 0.000 sec done= 32 (100.0%) skipped= 0 -> Aux basis density formed in 0.0 sec -> Solving linear equations - ok ( 0.0 sec) Auxbasis Hermite Density: P|s> ... -40.368 P|p> ... -40.368 P|d> ... -40.368 Building the Coulomb matrix: J|ss> ... done ( 0.0 sec) ndone= 20296 nskipped1= 1088 nskipped2= 512 J|ps> ... done ( 0.0 sec) ndone= 13170 nskipped1= 730 nskipped2= 176 J|pp> ... done ( 0.0 sec) ndone= 2760 nskipped1= 46 nskipped2= 0 J|ds> ... done ( 0.0 sec) ndone= 2725 nskipped1= 127 nskipped2= 0 J|dp> ... done ( 0.0 sec) ndone= 904 nskipped1= 16 nskipped2= 0 J|dd> ... done ( 0.0 sec) ndone= 138 nskipped1= 0 nskipped2= 0 J|fs> ... done ( 0.0 sec) ndone= 1364 nskipped1= 62 nskipped2= 0 J|fp> ... done ( 0.0 sec) ndone= 449 nskipped1= 11 nskipped2= 0 J|fd> ... done ( 0.0 sec) ndone= 92 nskipped1= 0 nskipped2= 0 J|ff> ... done ( 0.0 sec) ndone= 46 nskipped1= 0 nskipped2= 0 Coulomb matrix built in 0.0 sec Total time for Split-RI-J ... 0.004 sec (0) Prelude ... 0.000 sec (1) Hermite density ... 0.000 sec (2) Aux basis density ... 0.000 sec (inner= 0.0) (3) Linear equation solution ... 0.000 sec (4) J-Matrix construction ... 0.001 sec (inner= 0.0) --------------------------------------------------------- ---------------------------- ! ITERATION 8 ! ---------------------------- Total Energy : -40.485656273198 Eh Energy Change : -0.002587766159 Eh MAX-DP : 0.011412166738 RMS-DP : 0.000641481575 Actual Damping : 0.0000 Actual Level Shift : 0.2500 Eh Int. Num. El. : 10.00005812 (UP= 5.00002906 DN= 5.00002906) Exchange : -6.62545306 Correlation : -0.28218787 DIIS-Error : 0.025283745784 DIIS coefficients: -0.21607 2.31261 -0.37886 -0.38374 -0.33395 ==>> SHARK/AuxDens: NDens=1 Thresh = 2.500000e-11 TCut= 2.500000e-12 Lmax=3 LmaxAux=2 -> Making Hermite density - ok 0.000 sec -> Making Aux-basis density - (lmax=3) -> L=0 0: 0.001 sec done= 4896 (100.0%) skipped= 0 -> L=1 0: 0.001 sec done= 3652 ( 95.9%) skipped= 156 -> L=1 1: 0.000 sec done= 896 (100.0%) skipped= 0 -> L=2 0: 0.000 sec done= 939 ( 86.3%) skipped= 149 -> L=2 1: 0.000 sec done= 448 (100.0%) skipped= 0 -> L=2 2: 0.000 sec done= 96 (100.0%) skipped= 0 -> L=3 0: 0.000 sec done= 544 (100.0%) skipped= 0 -> L=3 1: 0.000 sec done= 224 (100.0%) skipped= 0 -> L=3 2: 0.000 sec done= 64 (100.0%) skipped= 0 -> L=3 3: 0.000 sec done= 32 (100.0%) skipped= 0 -> Aux basis density formed in 0.0 sec -> Solving linear equations - ok ( 0.0 sec) Auxbasis Hermite Density: P|s> ... -40.368 P|p> ... -40.368 P|d> ... -40.368 Building the Coulomb matrix: J|ss> ... done ( 0.0 sec) ndone= 20278 nskipped1= 1106 nskipped2= 512 J|ps> ... done ( 0.0 sec) ndone= 13175 nskipped1= 725 nskipped2= 176 J|pp> ... done ( 0.0 sec) ndone= 2774 nskipped1= 32 nskipped2= 0 J|ds> ... done ( 0.0 sec) ndone= 2722 nskipped1= 130 nskipped2= 0 J|dp> ... done ( 0.0 sec) ndone= 913 nskipped1= 7 nskipped2= 0 J|dd> ... done ( 0.0 sec) ndone= 138 nskipped1= 0 nskipped2= 0 J|fs> ... done ( 0.0 sec) ndone= 1357 nskipped1= 69 nskipped2= 0 J|fp> ... done ( 0.0 sec) ndone= 454 nskipped1= 6 nskipped2= 0 J|fd> ... done ( 0.0 sec) ndone= 92 nskipped1= 0 nskipped2= 0 J|ff> ... done ( 0.0 sec) ndone= 46 nskipped1= 0 nskipped2= 0 Coulomb matrix built in 0.0 sec Total time for Split-RI-J ... 0.004 sec (0) Prelude ... 0.000 sec (1) Hermite density ... 0.000 sec (2) Aux basis density ... 0.000 sec (inner= 0.0) (3) Linear equation solution ... 0.000 sec (4) J-Matrix construction ... 0.001 sec (inner= 0.0) --------------------------------------------------------- ---------------------------- ! ITERATION 9 ! ---------------------------- Total Energy : -40.499631120383 Eh Energy Change : -0.013974847185 Eh MAX-DP : 0.000504946095 RMS-DP : 0.000040147246 Actual Damping : 0.0000 Actual Level Shift : 0.2500 Eh Int. Num. El. : 10.00006076 (UP= 5.00003038 DN= 5.00003038) Exchange : -6.60289339 Correlation : -0.28102054 DIIS-Error : 0.001889169322 DIIS coefficients: 0.01331 0.01575 0.94661 0.01237 0.01195 ==>> SHARK/AuxDens: NDens=1 Thresh = 2.500000e-11 TCut= 2.500000e-12 Lmax=3 LmaxAux=2 -> Making Hermite density - ok 0.000 sec -> Making Aux-basis density - (lmax=3) -> L=0 0: 0.001 sec done= 4896 (100.0%) skipped= 0 -> L=1 0: 0.001 sec done= 3628 ( 95.3%) skipped= 180 -> L=1 1: 0.000 sec done= 896 (100.0%) skipped= 0 -> L=2 0: 0.000 sec done= 883 ( 81.2%) skipped= 205 -> L=2 1: 0.000 sec done= 448 (100.0%) skipped= 0 -> L=2 2: 0.000 sec done= 96 (100.0%) skipped= 0 -> L=3 0: 0.000 sec done= 544 (100.0%) skipped= 0 -> L=3 1: 0.000 sec done= 224 (100.0%) skipped= 0 -> L=3 2: 0.000 sec done= 64 (100.0%) skipped= 0 -> L=3 3: 0.000 sec done= 32 (100.0%) skipped= 0 -> Aux basis density formed in 0.0 sec -> Solving linear equations - ok ( 0.0 sec) Auxbasis Hermite Density: P|s> ... -40.368 P|p> ... -40.368 P|d> ... -40.368 Building the Coulomb matrix: J|ss> ... done ( 0.0 sec) ndone= 20438 nskipped1= 946 nskipped2= 512 J|ps> ... done ( 0.0 sec) ndone= 13362 nskipped1= 534 nskipped2= 180 J|pp> ... done ( 0.0 sec) ndone= 2788 nskipped1= 18 nskipped2= 0 J|ds> ... done ( 0.0 sec) ndone= 2757 nskipped1= 95 nskipped2= 0 J|dp> ... done ( 0.0 sec) ndone= 918 nskipped1= 2 nskipped2= 0 J|dd> ... done ( 0.0 sec) ndone= 138 nskipped1= 0 nskipped2= 0 J|fs> ... done ( 0.0 sec) ndone= 1371 nskipped1= 55 nskipped2= 0 J|fp> ... done ( 0.0 sec) ndone= 459 nskipped1= 1 nskipped2= 0 J|fd> ... done ( 0.0 sec) ndone= 92 nskipped1= 0 nskipped2= 0 J|ff> ... done ( 0.0 sec) ndone= 46 nskipped1= 0 nskipped2= 0 Coulomb matrix built in 0.0 sec Total time for Split-RI-J ... 0.004 sec (0) Prelude ... 0.000 sec (1) Hermite density ... 0.000 sec (2) Aux basis density ... 0.000 sec (inner= 0.0) (3) Linear equation solution ... 0.000 sec (4) J-Matrix construction ... 0.001 sec (inner= 0.0) --------------------------------------------------------- *** Initiating the SOSCF procedure *** *** Shutting down DIIS *** *** Re-Reading the Fockian *** *** Removing any level shift *** ---------------------------- ! ITERATION 10 ! ---------------------------- Total Energy : -40.499636966601 Eh Energy Change : -0.000005846217 Eh MAX-DP : 0.000161199694 RMS-DP : 0.000013805734 Orbital gradient : 0.000100596266 Orbital Rotation : 0.000100596266 Actual Damping : 0.0000 Int. Num. El. : 10.00006071 (UP= 5.00003036 DN= 5.00003036) Exchange : -6.60424160 Correlation : -0.28108830 *** Restarting incremental Fock matrix formation *** ==>> SHARK/AuxDens: NDens=1 Thresh = 2.500000e-11 TCut= 2.500000e-12 Lmax=3 LmaxAux=2 -> Making Hermite density - ok 0.000 sec -> Making Aux-basis density - (lmax=3) -> L=0 0: 0.001 sec done= 4896 (100.0%) skipped= 0 -> L=1 0: 0.001 sec done= 3657 ( 96.0%) skipped= 151 -> L=1 1: 0.000 sec done= 896 (100.0%) skipped= 0 -> L=2 0: 0.000 sec done= 911 ( 83.7%) skipped= 177 -> L=2 1: 0.000 sec done= 448 (100.0%) skipped= 0 -> L=2 2: 0.000 sec done= 96 (100.0%) skipped= 0 -> L=3 0: 0.000 sec done= 544 (100.0%) skipped= 0 -> L=3 1: 0.000 sec done= 224 (100.0%) skipped= 0 -> L=3 2: 0.000 sec done= 64 (100.0%) skipped= 0 -> L=3 3: 0.000 sec done= 32 (100.0%) skipped= 0 -> Aux basis density formed in 0.0 sec -> Solving linear equations - ok ( 0.0 sec) Auxbasis Hermite Density: P|s> ... -40.368 P|p> ... -40.368 P|d> ... -40.368 Building the Coulomb matrix: J|ss> ... done ( 0.0 sec) ndone= 20174 nskipped1= 1210 nskipped2= 512 J|ps> ... done ( 0.0 sec) ndone= 13074 nskipped1= 826 nskipped2= 176 J|pp> ... done ( 0.0 sec) ndone= 2744 nskipped1= 62 nskipped2= 0 J|ds> ... done ( 0.0 sec) ndone= 2688 nskipped1= 164 nskipped2= 0 J|dp> ... done ( 0.0 sec) ndone= 895 nskipped1= 25 nskipped2= 0 J|dd> ... done ( 0.0 sec) ndone= 137 nskipped1= 1 nskipped2= 0 J|fs> ... done ( 0.0 sec) ndone= 1346 nskipped1= 80 nskipped2= 0 J|fp> ... done ( 0.0 sec) ndone= 445 nskipped1= 15 nskipped2= 0 J|fd> ... done ( 0.0 sec) ndone= 90 nskipped1= 2 nskipped2= 0 J|ff> ... done ( 0.0 sec) ndone= 46 nskipped1= 0 nskipped2= 0 Coulomb matrix built in 0.0 sec Total time for Split-RI-J ... 0.004 sec (0) Prelude ... 0.000 sec (1) Hermite density ... 0.000 sec (2) Aux basis density ... 0.000 sec (inner= 0.0) (3) Linear equation solution ... 0.000 sec (4) J-Matrix construction ... 0.001 sec (inner= 0.0) --------------------------------------------------------- ---------------------------- ! ITERATION 11 ! ---------------------------- Total Energy : -40.499637211726 Eh Energy Change : -0.000000245125 Eh MAX-DP : 0.000106027933 RMS-DP : 0.000009126480 Orbital gradient : 0.000044121246 Orbital Rotation : 0.000087422667 Actual Damping : 0.0000 Int. Num. El. : 10.00006072 (UP= 5.00003036 DN= 5.00003036) Exchange : -6.60449231 Correlation : -0.28110221 ==>> SHARK/AuxDens: NDens=1 Thresh = 2.500000e-11 TCut= 2.500000e-12 Lmax=3 LmaxAux=2 -> Making Hermite density - ok 0.000 sec -> Making Aux-basis density - (lmax=3) -> L=0 0: 0.001 sec done= 4892 ( 99.9%) skipped= 4 -> L=1 0: 0.001 sec done= 3208 ( 84.2%) skipped= 600 -> L=1 1: 0.000 sec done= 896 (100.0%) skipped= 0 -> L=2 0: 0.000 sec done= 768 ( 70.6%) skipped= 320 -> L=2 1: 0.000 sec done= 448 (100.0%) skipped= 0 -> L=2 2: 0.000 sec done= 96 (100.0%) skipped= 0 -> L=3 0: 0.000 sec done= 544 (100.0%) skipped= 0 -> L=3 1: 0.000 sec done= 224 (100.0%) skipped= 0 -> L=3 2: 0.000 sec done= 64 (100.0%) skipped= 0 -> L=3 3: 0.000 sec done= 32 (100.0%) skipped= 0 -> Aux basis density formed in 0.0 sec -> Solving linear equations - ok ( 0.0 sec) Auxbasis Hermite Density: P|s> ... -40.368 P|p> ... -40.368 P|d> ... -40.368 Building the Coulomb matrix: J|ss> ... done ( 0.0 sec) ndone= 19325 nskipped1= 2059 nskipped2= 512 J|ps> ... done ( 0.0 sec) ndone= 12181 nskipped1= 1735 nskipped2= 160 J|pp> ... done ( 0.0 sec) ndone= 2584 nskipped1= 222 nskipped2= 0 J|ds> ... done ( 0.0 sec) ndone= 2497 nskipped1= 355 nskipped2= 0 J|dp> ... done ( 0.0 sec) ndone= 819 nskipped1= 101 nskipped2= 0 J|dd> ... done ( 0.0 sec) ndone= 133 nskipped1= 5 nskipped2= 0 J|fs> ... done ( 0.0 sec) ndone= 1264 nskipped1= 162 nskipped2= 0 J|fp> ... done ( 0.0 sec) ndone= 400 nskipped1= 60 nskipped2= 0 J|fd> ... done ( 0.0 sec) ndone= 83 nskipped1= 9 nskipped2= 0 J|ff> ... done ( 0.0 sec) ndone= 45 nskipped1= 1 nskipped2= 0 Coulomb matrix built in 0.0 sec Total time for Split-RI-J ... 0.004 sec (0) Prelude ... 0.000 sec (1) Hermite density ... 0.000 sec (2) Aux basis density ... 0.000 sec (inner= 0.0) (3) Linear equation solution ... 0.000 sec (4) J-Matrix construction ... 0.001 sec (inner= 0.0) --------------------------------------------------------- ---------------------------- ! ITERATION 12 ! ---------------------------- Total Energy : -40.499637214226 Eh Energy Change : -0.000000002500 Eh MAX-DP : 0.000038727176 RMS-DP : 0.000002347384 Orbital gradient : 0.000036083071 Orbital Rotation : 0.000022687504 Actual Damping : 0.0000 Int. Num. El. : 10.00006073 (UP= 5.00003037 DN= 5.00003037) Exchange : -6.60465350 Correlation : -0.28111177 ==>> SHARK/AuxDens: NDens=1 Thresh = 2.500000e-11 TCut= 2.500000e-12 Lmax=3 LmaxAux=2 -> Making Hermite density - ok 0.000 sec -> Making Aux-basis density - (lmax=3) -> L=0 0: 0.001 sec done= 4890 ( 99.9%) skipped= 6 -> L=1 0: 0.001 sec done= 3329 ( 87.4%) skipped= 479 -> L=1 1: 0.000 sec done= 896 (100.0%) skipped= 0 -> L=2 0: 0.000 sec done= 768 ( 70.6%) skipped= 320 -> L=2 1: 0.000 sec done= 448 (100.0%) skipped= 0 -> L=2 2: 0.000 sec done= 96 (100.0%) skipped= 0 -> L=3 0: 0.000 sec done= 544 (100.0%) skipped= 0 -> L=3 1: 0.000 sec done= 224 (100.0%) skipped= 0 -> L=3 2: 0.000 sec done= 64 (100.0%) skipped= 0 -> L=3 3: 0.000 sec done= 32 (100.0%) skipped= 0 -> Aux basis density formed in 0.0 sec -> Solving linear equations - ok ( 0.0 sec) Auxbasis Hermite Density: P|s> ... -40.368 P|p> ... -40.368 P|d> ... -40.368 Building the Coulomb matrix: J|ss> ... done ( 0.0 sec) ndone= 19047 nskipped1= 2337 nskipped2= 512 J|ps> ... done ( 0.0 sec) ndone= 12092 nskipped1= 1824 nskipped2= 160 J|pp> ... done ( 0.0 sec) ndone= 2514 nskipped1= 292 nskipped2= 0 J|ds> ... done ( 0.0 sec) ndone= 2474 nskipped1= 378 nskipped2= 0 J|dp> ... done ( 0.0 sec) ndone= 804 nskipped1= 116 nskipped2= 0 J|dd> ... done ( 0.0 sec) ndone= 126 nskipped1= 12 nskipped2= 0 J|fs> ... done ( 0.0 sec) ndone= 1234 nskipped1= 192 nskipped2= 0 J|fp> ... done ( 0.0 sec) ndone= 400 nskipped1= 60 nskipped2= 0 J|fd> ... done ( 0.0 sec) ndone= 80 nskipped1= 12 nskipped2= 0 J|ff> ... done ( 0.0 sec) ndone= 42 nskipped1= 4 nskipped2= 0 Coulomb matrix built in 0.0 sec Total time for Split-RI-J ... 0.004 sec (0) Prelude ... 0.000 sec (1) Hermite density ... 0.000 sec (2) Aux basis density ... 0.000 sec (inner= 0.0) (3) Linear equation solution ... 0.000 sec (4) J-Matrix construction ... 0.001 sec (inner= 0.0) --------------------------------------------------------- ---------------------------- ! ITERATION 13 ! ---------------------------- Total Energy : -40.499637231059 Eh Energy Change : -0.000000016833 Eh MAX-DP : 0.000005888187 RMS-DP : 0.000000348149 Orbital gradient : 0.000002573770 Orbital Rotation : 0.000001517644 Actual Damping : 0.0000 Int. Num. El. : 10.00006075 (UP= 5.00003037 DN= 5.00003037) Exchange : -6.60457135 Correlation : -0.28110756 ==>> SHARK/AuxDens: NDens=1 Thresh = 2.500000e-11 TCut= 2.500000e-12 Lmax=3 LmaxAux=2 -> Making Hermite density - ok 0.000 sec -> Making Aux-basis density - (lmax=3) -> L=0 0: 0.001 sec done= 4890 ( 99.9%) skipped= 6 -> L=1 0: 0.001 sec done= 3328 ( 87.4%) skipped= 480 -> L=1 1: 0.000 sec done= 896 (100.0%) skipped= 0 -> L=2 0: 0.000 sec done= 768 ( 70.6%) skipped= 320 -> L=2 1: 0.000 sec done= 448 (100.0%) skipped= 0 -> L=2 2: 0.000 sec done= 96 (100.0%) skipped= 0 -> L=3 0: 0.000 sec done= 543 ( 99.8%) skipped= 1 -> L=3 1: 0.000 sec done= 224 (100.0%) skipped= 0 -> L=3 2: 0.000 sec done= 64 (100.0%) skipped= 0 -> L=3 3: 0.000 sec done= 32 (100.0%) skipped= 0 -> Aux basis density formed in 0.0 sec -> Solving linear equations - ok ( 0.0 sec) Auxbasis Hermite Density: P|s> ... -40.368 P|p> ... -40.368 P|d> ... -40.368 Building the Coulomb matrix: J|ss> ... done ( 0.0 sec) ndone= 19379 nskipped1= 2005 nskipped2= 512 J|ps> ... done ( 0.0 sec) ndone= 12202 nskipped1= 1714 nskipped2= 160 J|pp> ... done ( 0.0 sec) ndone= 2590 nskipped1= 216 nskipped2= 0 J|ds> ... done ( 0.0 sec) ndone= 2511 nskipped1= 341 nskipped2= 0 J|dp> ... done ( 0.0 sec) ndone= 829 nskipped1= 91 nskipped2= 0 J|dd> ... done ( 0.0 sec) ndone= 134 nskipped1= 4 nskipped2= 0 J|fs> ... done ( 0.0 sec) ndone= 1264 nskipped1= 162 nskipped2= 0 J|fp> ... done ( 0.0 sec) ndone= 405 nskipped1= 55 nskipped2= 0 J|fd> ... done ( 0.0 sec) ndone= 84 nskipped1= 8 nskipped2= 0 J|ff> ... done ( 0.0 sec) ndone= 45 nskipped1= 1 nskipped2= 0 Coulomb matrix built in 0.0 sec Total time for Split-RI-J ... 0.004 sec (0) Prelude ... 0.000 sec (1) Hermite density ... 0.000 sec (2) Aux basis density ... 0.000 sec (inner= 0.0) (3) Linear equation solution ... 0.000 sec (4) J-Matrix construction ... 0.001 sec (inner= 0.0) --------------------------------------------------------- **** Energy Check signals convergence **** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 14 CYCLES * ***************************************************** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -40.49963723 Eh -1102.05116 eV Components: Nuclear Repulsion : 13.52922650 Eh 368.14897 eV Electronic Energy : -54.02886374 Eh -1470.20013 eV One Electron Energy: -80.02854229 Eh -2177.68735 eV Two Electron Energy: 25.99967855 Eh 707.48722 eV Virial components: Potential Energy : -80.79393902 Eh -2198.51485 eV Kinetic Energy : 40.29430179 Eh 1096.46369 eV Virial Ratio : 2.00509589 DFT components: N(Alpha) : 5.000030373579 electrons N(Beta) : 5.000030373579 electrons N(Total) : 10.000060747158 electrons E(X) : -6.604570627811 Eh E(C) : -0.281107563332 Eh E(XC) : -6.885678191143 Eh DFET-embed. en. : 0.000000000000 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -2.1271e-10 Tolerance : 1.0000e-08 Last MAX-Density change ... 5.0118e-07 Tolerance : 1.0000e-07 Last RMS-Density change ... 4.7394e-08 Tolerance : 5.0000e-09 Last Orbital Gradient ... 3.9050e-07 Tolerance : 1.0000e-05 Last Orbital Rotation ... 2.4010e-07 Tolerance : 1.0000e-05 **** THE GBW FILE WAS UPDATED (orca.gbw) **** **** DENSITY orca.scfp WAS UPDATED **** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** **** THE GBW FILE WAS UPDATED (orca.gbw) **** **** DENSITY orca.scfp WAS UPDATED **** ---------------- ORBITAL ENERGIES ---------------- NO OCC E(Eh) E(eV) 0 2.0000 -10.009155 -272.3630 1 2.0000 -0.662784 -18.0353 2 2.0000 -0.361589 -9.8393 3 2.0000 -0.361589 -9.8393 4 2.0000 -0.361589 -9.8393 5 0.0000 0.073818 2.0087 6 0.0000 0.143110 3.8942 7 0.0000 0.143110 3.8942 8 0.0000 0.143110 3.8942 9 0.0000 0.225478 6.1356 10 0.0000 0.225478 6.1356 11 0.0000 0.225478 6.1356 12 0.0000 0.457091 12.4381 13 0.0000 0.506790 13.7905 14 0.0000 0.506791 13.7905 15 0.0000 0.506791 13.7905 16 0.0000 0.546644 14.8749 17 0.0000 0.580089 15.7850 18 0.0000 0.580089 15.7850 19 0.0000 0.960509 26.1368 20 0.0000 0.960509 26.1368 21 0.0000 0.960509 26.1368 22 0.0000 1.520051 41.3627 23 0.0000 1.520051 41.3627 24 0.0000 1.520051 41.3627 25 0.0000 1.541153 41.9369 26 0.0000 1.545113 42.0447 27 0.0000 1.545113 42.0447 28 0.0000 1.545113 42.0447 29 0.0000 2.000893 54.4471 30 0.0000 2.042340 55.5749 31 0.0000 2.042340 55.5749 32 0.0000 2.042340 55.5749 33 0.0000 2.289931 62.3122 34 0.0000 2.289931 62.3122 35 0.0000 2.289931 62.3122 36 0.0000 2.490284 67.7641 37 0.0000 2.490284 67.7641 38 0.0000 2.656068 72.2753 39 0.0000 2.656068 72.2753 40 0.0000 2.656068 72.2753 41 0.0000 3.013614 82.0046 42 0.0000 3.013614 82.0046 43 0.0000 3.111768 84.6755 44 0.0000 3.452346 93.9431 45 0.0000 3.452346 93.9431 46 0.0000 3.452346 93.9431 47 0.0000 3.592729 97.7631 48 0.0000 3.592729 97.7631 49 0.0000 3.592729 97.7631 50 0.0000 4.323510 117.6487 51 0.0000 4.323510 117.6487 52 0.0000 4.323510 117.6487 53 0.0000 4.621380 125.7541 54 0.0000 22.257773 605.6648 ******************************** * MULLIKEN POPULATION ANALYSIS * ******************************** ----------------------- MULLIKEN ATOMIC CHARGES ----------------------- 0 C : -0.453700 1 H : 0.113425 2 H : 0.113425 3 H : 0.113425 4 H : 0.113425 Sum of atomic charges: 0.0000000 -------------------------------- MULLIKEN REDUCED ORBITAL CHARGES -------------------------------- 0 C s : 3.257233 s : 3.257233 pz : 1.060574 p : 3.181722 px : 1.060574 py : 1.060574 dz2 : 0.000000 d : 0.013199 dxz : 0.004400 dyz : 0.004400 dx2y2 : 0.000000 dxy : 0.004400 f0 : -0.000165 f : 0.001546 f+1 : -0.000062 f-1 : -0.000062 f+2 : 0.000000 f-2 : 0.002042 f+3 : -0.000103 f-3 : -0.000103 1 H s : 0.863390 s : 0.863390 pz : 0.007728 p : 0.023185 px : 0.007728 py : 0.007728 2 H s : 0.863390 s : 0.863390 pz : 0.007728 p : 0.023185 px : 0.007728 py : 0.007728 3 H s : 0.863390 s : 0.863390 pz : 0.007728 p : 0.023185 px : 0.007728 py : 0.007728 4 H s : 0.863390 s : 0.863390 pz : 0.007728 p : 0.023185 px : 0.007728 py : 0.007728 ------------------------ MULLIKEN OVERLAP CHARGES ------------------------ B( 0-C , 1-H ) : 0.8018 B( 0-C , 2-H ) : 0.8018 B( 0-C , 3-H ) : 0.8018 B( 0-C , 4-H ) : 0.8018 ******************************* * LOEWDIN POPULATION ANALYSIS * ******************************* ---------------------- LOEWDIN ATOMIC CHARGES ---------------------- 0 C : -0.400505 1 H : 0.100126 2 H : 0.100126 3 H : 0.100126 4 H : 0.100126 ------------------------------- LOEWDIN REDUCED ORBITAL CHARGES ------------------------------- 0 C s : 2.893773 s : 2.893773 pz : 1.127352 p : 3.382057 px : 1.127352 py : 1.127352 dz2 : -0.000000 d : 0.112900 dxz : 0.037633 dyz : 0.037633 dx2y2 : 0.000000 dxy : 0.037633 f0 : 0.002810 f : 0.011774 f+1 : 0.001054 f-1 : 0.001054 f+2 : -0.000000 f-2 : 0.003344 f+3 : 0.001756 f-3 : 0.001756 1 H s : 0.832911 s : 0.832911 pz : 0.022321 p : 0.066963 px : 0.022321 py : 0.022321 2 H s : 0.832911 s : 0.832911 pz : 0.022321 p : 0.066963 px : 0.022321 py : 0.022321 3 H s : 0.832911 s : 0.832911 pz : 0.022321 p : 0.066963 px : 0.022321 py : 0.022321 4 H s : 0.832911 s : 0.832911 pz : 0.022321 p : 0.066963 px : 0.022321 py : 0.022321 --------------------------------- LOEWDIN BOND ORDERS (THRESH 0.050000) --------------------------------- B( 0-C , 1-H ) : 0.9786 B( 0-C , 2-H ) : 0.9786 B( 0-C , 3-H ) : 0.9786 B( 0-C , 4-H ) : 0.9786 ------------------------------------------ LOEWDIN REDUCED ORBITAL POPULATIONS PER MO ------------------------------------------- THRESHOLD FOR PRINTING IS 0.1% 0 1 2 3 4 5 -10.00916 -0.66278 -0.36159 -0.36159 -0.36159 0.07382 2.00000 2.00000 2.00000 2.00000 2.00000 0.00000 -------- -------- -------- -------- -------- -------- 0 C s 99.6 45.1 0.0 0.0 0.0 20.0 0 C pz 0.0 0.0 21.4 26.3 8.6 0.0 0 C px 0.0 0.0 16.3 0.0 40.1 0.0 0 C py 0.0 0.0 18.6 30.0 7.7 0.0 0 C dxz 0.0 0.0 0.6 1.0 0.3 0.0 0 C dyz 0.0 0.0 0.5 0.0 1.3 0.0 0 C dxy 0.0 0.0 0.7 0.9 0.3 0.0 0 C f-2 0.0 0.2 0.0 0.0 0.0 0.5 1 H s 0.1 12.4 29.1 0.0 0.1 16.2 1 H pz 0.0 0.4 0.2 0.4 0.1 1.2 1 H px 0.0 0.4 0.2 0.0 0.5 1.2 1 H py 0.0 0.4 0.2 0.4 0.1 1.2 2 H s 0.1 12.4 2.4 19.5 7.3 16.2 2 H pz 0.0 0.4 0.6 0.0 0.0 1.2 2 H px 0.0 0.4 0.0 0.6 0.1 1.2 2 H py 0.0 0.4 0.1 0.0 0.6 1.2 3 H s 0.1 12.4 4.1 0.0 25.0 16.2 3 H pz 0.0 0.4 0.0 0.4 0.3 1.2 3 H px 0.0 0.4 0.7 0.0 0.0 1.2 3 H py 0.0 0.4 0.0 0.4 0.3 1.2 4 H s 0.1 12.4 3.3 19.3 6.5 16.2 4 H pz 0.0 0.4 0.0 0.0 0.6 1.2 4 H px 0.0 0.4 0.0 0.6 0.1 1.2 4 H py 0.0 0.4 0.7 0.0 0.0 1.2 6 7 8 9 10 11 0.14311 0.14311 0.14311 0.22548 0.22548 0.22548 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0 C pz 2.9 4.9 9.2 21.3 34.6 19.4 0 C px 11.4 5.4 0.0 46.5 2.2 26.7 0 C py 2.6 6.6 7.7 7.6 38.6 29.2 0 C dxz 2.7 7.0 8.2 0.8 3.9 2.9 0 C dyz 12.1 5.7 0.0 4.7 0.2 2.7 0 C dxy 3.1 5.1 9.7 2.1 3.5 2.0 1 H s 8.3 3.0 27.7 9.8 0.2 1.1 1 H pz 2.4 0.0 0.8 0.2 0.2 0.1 1 H px 0.0 0.0 3.2 0.4 0.0 0.2 1 H py 0.3 2.0 1.0 0.1 0.3 0.2 2 H s 34.5 4.6 0.0 1.2 9.0 0.9 2 H pz 2.4 0.0 0.9 0.1 0.3 0.1 2 H px 1.0 2.2 0.0 0.3 0.0 0.2 2 H py 2.5 0.0 0.8 0.1 0.3 0.2 3 H s 9.3 5.6 24.2 0.0 0.1 11.0 3 H pz 0.3 2.3 0.6 0.1 0.2 0.2 3 H px 0.0 0.0 3.2 0.3 0.0 0.2 3 H py 2.5 0.0 0.8 0.1 0.2 0.2 4 H s 0.0 38.9 0.2 3.7 5.5 1.9 4 H pz 0.3 2.3 0.6 0.2 0.3 0.1 4 H px 1.1 2.2 0.0 0.3 0.0 0.2 4 H py 0.3 2.0 1.0 0.0 0.3 0.2 12 13 14 15 16 17 0.45709 0.50679 0.50679 0.50679 0.54664 0.58009 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0 C s 92.6 0.0 0.0 0.0 7.5 0.0 0 C pz 0.0 2.5 11.9 10.3 0.0 0.0 0 C px 0.0 17.9 6.4 0.4 0.0 0.0 0 C py 0.0 4.3 6.4 14.0 0.0 0.0 0 C dz2 0.0 0.0 0.0 0.0 0.0 59.3 0 C dxz 0.0 2.1 3.1 6.7 0.0 0.0 0 C dyz 0.0 8.6 3.1 0.2 0.0 0.0 0 C dx2y2 0.0 0.0 0.0 0.0 0.0 18.8 0 C dxy 0.0 1.2 5.7 4.9 0.0 0.0 0 C f0 0.0 0.1 0.5 0.4 0.0 0.0 0 C f+1 0.0 0.3 0.1 0.0 0.0 0.0 0 C f-1 0.0 0.1 0.1 0.2 0.0 0.0 0 C f-2 0.3 0.0 0.0 0.0 7.9 0.0 0 C f+3 0.0 0.4 0.2 0.0 0.0 0.0 0 C f-3 0.0 0.1 0.2 0.3 0.0 0.0 1 H s 1.4 12.4 6.6 22.0 15.1 0.0 1 H pz 0.1 1.4 0.0 0.5 2.0 2.8 1 H px 0.1 0.1 0.1 1.8 2.0 0.0 1 H py 0.1 0.4 1.2 0.4 2.0 2.7 2 H s 1.4 34.4 6.6 0.0 15.1 0.0 2 H pz 0.1 1.7 0.0 0.2 2.0 2.8 2 H px 0.1 0.8 1.2 0.0 2.0 0.0 2 H py 0.1 1.5 0.1 0.4 2.0 2.7 3 H s 1.4 7.7 1.4 31.9 15.1 0.0 3 H pz 0.1 0.2 0.8 1.0 2.0 2.8 3 H px 0.1 0.0 0.0 2.0 2.0 0.0 3 H py 0.1 1.2 0.0 0.8 2.0 2.7 4 H s 1.4 0.2 40.1 0.8 15.1 0.0 4 H pz 0.1 0.1 1.3 0.6 2.0 2.8 4 H px 0.1 0.3 1.6 0.0 2.0 0.0 4 H py 0.1 0.2 1.6 0.1 2.0 2.7 18 19 20 21 22 23 0.58009 0.96051 0.96051 0.96051 1.52005 1.52005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0 C pz 0.0 1.5 5.6 2.1 0.2 46.9 0 C px 0.0 6.8 0.2 2.2 52.4 4.7 0 C py 0.0 0.9 3.4 4.8 12.3 13.3 0 C dz2 18.8 0.0 0.0 0.0 0.0 0.0 0 C dxz 0.0 4.2 15.5 21.5 0.4 0.4 0 C dyz 0.0 30.4 0.7 10.0 1.6 0.1 0 C dx2y2 59.3 0.0 0.0 0.0 0.0 0.0 0 C dxy 0.0 6.6 25.0 9.6 0.0 1.5 0 C f0 0.0 0.6 2.2 0.9 0.0 4.6 0 C f+1 0.0 1.0 0.0 0.3 1.9 0.2 0 C f-1 0.0 0.1 0.5 0.7 0.5 0.5 0 C f+3 0.0 1.7 0.0 0.6 3.2 0.3 0 C f-3 0.0 0.2 0.9 1.2 0.8 0.8 1 H s 0.0 16.1 0.0 3.3 3.3 0.9 1 H pz 0.9 3.1 0.7 1.2 2.5 2.1 1 H px 3.6 5.0 0.0 0.0 0.8 0.0 1 H py 0.9 2.9 0.4 1.8 0.1 3.7 2 H s 0.0 3.9 15.0 0.4 3.9 2.2 2 H pz 0.9 0.1 4.5 0.5 2.0 1.1 2 H px 3.6 2.4 2.1 0.5 0.6 3.4 2 H py 0.9 1.0 3.8 0.3 0.2 0.0 3 H s 0.0 0.1 0.6 18.6 0.5 0.0 3 H pz 0.9 0.1 1.1 3.9 0.2 4.2 3 H px 3.6 1.0 0.2 3.9 3.0 0.7 3 H py 0.9 0.0 0.1 4.9 2.9 1.7 4 H s 0.0 5.7 10.2 3.5 0.3 5.0 4 H pz 0.9 1.5 3.5 0.0 0.4 0.2 4 H px 3.6 2.9 0.9 1.3 3.5 1.1 4 H py 0.9 0.2 2.9 1.9 2.5 0.4 24 25 26 27 28 29 1.52005 1.54115 1.54511 1.54511 1.54511 2.00089 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0 C s 0.0 85.5 0.0 0.0 0.0 0.7 0 C pz 17.8 0.0 0.0 0.0 0.0 0.0 0 C px 7.8 0.0 0.0 0.0 0.0 0.0 0 C py 39.4 0.0 0.0 0.0 0.0 0.0 0 C dxz 1.2 0.0 0.0 0.0 0.0 0.0 0 C dyz 0.2 0.0 0.0 0.0 0.0 0.0 0 C dxy 0.6 0.0 0.0 0.0 0.0 0.0 0 C f0 1.7 0.0 0.0 0.0 0.0 0.0 0 C f+1 0.3 0.0 0.1 5.5 3.7 0.0 0 C f-1 1.4 0.0 1.5 3.4 4.3 0.0 0 C f+2 0.0 0.0 12.3 0.6 1.9 0.0 0 C f-2 0.0 7.1 0.0 0.0 0.0 24.8 0 C f+3 0.5 0.0 0.0 3.3 2.2 0.0 0 C f-3 2.4 0.0 0.9 2.0 2.6 0.0 1 H s 1.9 1.0 0.0 0.0 0.0 18.0 1 H pz 0.1 0.3 1.2 20.1 0.0 0.2 1 H px 3.9 0.3 18.5 1.7 1.1 0.2 1 H py 0.9 0.3 10.3 10.2 0.8 0.2 2 H s 0.0 1.0 0.0 0.0 0.0 18.0 2 H pz 1.6 0.3 1.2 20.1 0.0 0.2 2 H px 0.6 0.3 2.7 7.0 11.6 0.2 2 H py 4.5 0.3 7.4 3.4 10.5 0.2 3 H s 5.5 1.0 0.0 0.0 0.0 18.0 3 H pz 0.2 0.3 2.5 0.3 18.5 0.2 3 H px 0.9 0.3 18.5 1.7 1.1 0.2 3 H py 0.0 0.3 7.4 3.4 10.5 0.2 4 H s 0.7 1.0 0.0 0.0 0.0 18.0 4 H pz 4.1 0.3 2.5 0.3 18.5 0.2 4 H px 0.0 0.3 2.7 7.0 11.6 0.2 4 H py 1.8 0.3 10.3 10.2 0.8 0.2 30 31 32 33 34 35 2.04234 2.04234 2.04234 2.28993 2.28993 2.28993 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0 C pz 1.1 5.9 3.7 2.1 3.5 10.7 0 C px 7.4 2.8 0.4 12.1 0.5 3.8 0 C py 2.2 2.0 6.5 2.1 12.3 1.9 0 C dxz 2.9 2.6 8.6 0.3 1.7 0.3 0 C dyz 9.8 3.7 0.6 1.7 0.1 0.5 0 C dxy 1.4 7.8 4.8 0.3 0.5 1.5 0 C f0 1.9 10.8 6.7 1.5 2.4 7.3 0 C f+1 5.1 1.9 0.3 3.1 0.1 1.0 0 C f-1 1.5 1.3 4.5 0.5 3.2 0.5 0 C f+3 8.5 3.2 0.5 5.2 0.2 1.6 0 C f-3 2.5 2.2 7.5 0.9 5.3 0.8 1 H s 3.4 2.4 4.9 0.2 3.5 28.2 1 H pz 1.2 5.7 3.4 1.5 3.3 2.2 1 H px 7.2 2.6 0.6 6.7 0.0 0.2 1 H py 2.0 2.2 6.2 1.5 5.5 0.0 2 H s 9.1 1.6 0.0 7.9 24.0 0.0 2 H pz 0.8 5.8 3.8 0.3 0.2 6.4 2 H px 6.9 3.0 0.4 4.5 0.2 2.2 2 H py 1.9 1.9 6.7 2.8 3.0 1.1 3 H s 1.7 0.1 8.8 26.5 0.6 4.7 3 H pz 1.0 6.1 3.3 0.0 2.6 4.3 3 H px 7.3 2.8 0.3 2.8 0.5 3.7 3 H py 2.4 2.0 6.1 0.0 6.5 0.4 4 H s 0.0 10.1 0.6 7.8 14.5 9.6 4 H pz 1.1 5.4 3.9 2.8 0.5 3.6 4 H px 7.6 2.4 0.4 4.5 1.6 0.8 4 H py 2.2 1.6 6.5 0.3 3.8 2.8 36 37 38 39 40 41 2.49028 2.49028 2.65607 2.65607 2.65607 3.01361 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0 C pz 0.0 0.0 0.4 7.7 2.4 0.0 0 C px 0.0 0.0 8.6 0.0 1.9 0.0 0 C py 0.0 0.0 1.5 2.8 6.2 0.0 0 C dz2 18.1 10.4 0.0 0.0 0.0 13.6 0 C dxz 0.0 0.0 4.9 9.1 20.1 0.0 0 C dyz 0.0 0.0 27.8 0.0 6.2 0.0 0 C dx2y2 10.4 18.1 0.0 0.0 0.0 79.7 0 C dxy 0.0 0.0 1.3 24.9 7.8 0.0 0 C f0 0.0 0.0 0.0 0.4 0.1 0.0 0 C f+1 0.0 0.0 0.2 0.0 0.0 0.0 0 C f-1 0.0 0.0 0.0 0.1 0.1 0.0 0 C f+3 0.0 0.0 0.3 0.0 0.1 0.0 0 C f-3 0.0 0.0 0.0 0.1 0.2 0.0 1 H s 0.0 0.0 10.3 0.6 3.1 0.0 1 H pz 7.6 4.4 7.7 0.7 0.7 0.2 1 H px 0.2 11.7 2.1 0.5 6.4 0.4 1 H py 10.1 1.8 5.9 3.0 0.1 1.1 2 H s 0.0 0.0 5.5 8.4 0.1 0.0 2 H pz 7.6 4.4 7.1 1.6 0.4 0.2 2 H px 0.2 11.7 0.4 8.4 0.3 0.4 2 H py 10.1 1.8 2.5 3.6 2.9 1.1 3 H s 0.0 0.0 0.5 0.5 13.1 0.0 3 H pz 7.6 4.4 1.1 0.9 7.0 0.2 3 H px 0.2 11.7 1.0 0.5 7.6 0.4 3 H py 10.1 1.8 1.9 2.6 4.5 1.1 4 H s 0.0 0.0 2.5 9.2 2.4 0.0 4 H pz 7.6 4.4 1.4 1.9 5.8 0.2 4 H px 0.2 11.7 0.0 8.5 0.5 0.4 4 H py 10.1 1.8 5.0 4.0 0.0 1.1 42 43 44 45 46 47 3.01361 3.11177 3.45235 3.45235 3.45235 3.59273 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0 C s 0.0 27.9 0.0 0.0 0.0 0.0 0 C px 0.0 0.0 0.0 0.0 0.0 2.5 0 C py 0.0 0.0 0.0 0.0 0.0 0.4 0 C dz2 79.7 0.0 0.0 0.0 0.0 0.0 0 C dxz 0.0 0.0 0.0 0.0 0.0 5.5 0 C dyz 0.0 0.0 0.0 0.0 0.0 33.4 0 C dx2y2 13.6 0.0 0.0 0.0 0.0 0.0 0 C dxy 0.0 0.0 0.0 0.0 0.0 0.4 0 C f0 0.0 0.0 0.0 0.0 0.0 0.4 0 C f+1 0.0 0.0 17.4 12.2 23.7 10.4 0 C f-1 0.0 0.0 28.3 0.3 24.6 1.7 0 C f+2 0.0 0.0 12.2 65.2 7.8 0.0 0 C f-2 0.0 12.1 0.0 0.0 0.0 0.0 0 C f+3 0.0 0.0 10.4 7.3 14.2 17.4 0 C f-3 0.0 0.0 17.0 0.2 14.8 2.8 1 H s 0.0 3.6 0.0 0.0 0.0 2.3 1 H pz 1.0 3.8 3.1 0.6 0.0 3.8 1 H px 0.7 3.8 0.2 1.7 1.8 0.4 1 H py 0.0 3.8 1.7 0.3 1.7 1.7 2 H s 0.0 3.6 0.0 0.0 0.0 3.2 2 H pz 1.0 3.8 3.1 0.6 0.0 3.9 2 H px 0.7 3.8 2.3 1.2 0.3 0.8 2 H py 0.0 3.8 0.1 3.4 0.2 2.7 3 H s 0.0 3.6 0.0 0.0 0.0 0.7 3 H pz 1.0 3.8 0.0 0.3 3.4 0.7 3 H px 0.7 3.8 0.2 1.7 1.8 0.0 3 H py 0.0 3.8 0.1 3.4 0.2 2.2 4 H s 0.0 3.6 0.0 0.0 0.0 0.3 4 H pz 1.0 3.8 0.0 0.3 3.4 0.7 4 H px 0.7 3.8 2.3 1.2 0.3 0.3 4 H py 0.0 3.8 1.7 0.3 1.7 1.3 48 49 50 51 52 53 3.59273 3.59273 4.32351 4.32351 4.32351 4.62138 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0 C s 0.0 0.0 0.0 0.0 0.0 22.6 0 C pz 2.1 0.9 0.3 9.3 2.5 0.0 0 C px 0.2 0.2 9.6 0.1 2.4 0.0 0 C py 0.6 1.9 2.2 2.8 7.1 0.0 0 C dxz 8.7 25.2 5.1 6.4 16.5 0.0 0 C dyz 3.2 2.7 22.2 0.1 5.7 0.0 0 C dxy 27.5 11.4 0.7 21.4 5.9 0.0 0 C f0 22.9 9.5 0.6 18.8 5.1 0.0 0 C f+1 1.0 0.8 7.3 0.0 1.9 0.0 0 C f-1 2.7 7.9 1.7 2.1 5.4 0.0 0 C f-2 0.0 0.0 0.0 0.0 0.0 47.1 0 C f+3 1.7 1.4 12.2 0.1 3.1 0.0 0 C f-3 4.5 13.1 2.8 3.5 9.1 0.0 1 H s 0.7 1.9 13.0 1.3 3.6 6.9 1 H pz 0.0 0.9 1.2 1.0 0.7 0.2 1 H px 0.4 3.9 2.7 0.1 0.0 0.2 1 H py 2.5 0.3 1.7 0.0 1.2 0.2 2 H s 1.7 0.0 7.9 9.8 0.1 6.9 2 H pz 0.2 0.5 0.4 2.3 0.2 0.2 2 H px 3.7 0.1 2.1 0.6 0.2 0.2 2 H py 0.9 1.1 1.2 1.5 0.3 0.2 3 H s 0.0 4.1 0.5 0.6 16.7 6.9 3 H pz 0.9 3.0 0.0 0.8 2.1 0.2 3 H px 0.2 4.3 0.8 0.0 2.1 0.2 3 H py 0.5 1.9 0.0 0.0 2.8 0.2 4 H s 4.1 0.4 2.3 12.1 3.4 6.9 4 H pz 1.7 2.2 0.3 2.6 0.0 0.2 4 H px 4.1 0.2 1.2 1.0 0.7 0.2 4 H py 3.2 0.1 0.0 1.7 1.2 0.2 54 22.25777 0.00000 -------- 0 C s 98.7 0 C f-2 0.1 1 H s 0.2 2 H s 0.2 3 H s 0.2 4 H s 0.2 ***************************** * 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 C 6.4537 6.0000 -0.4537 3.9183 3.9183 -0.0000 1 H 0.8866 1.0000 0.1134 0.9796 0.9796 0.0000 2 H 0.8866 1.0000 0.1134 0.9796 0.9796 0.0000 3 H 0.8866 1.0000 0.1134 0.9796 0.9796 0.0000 4 H 0.8866 1.0000 0.1134 0.9796 0.9796 0.0000 Mayer bond orders larger than 0.100000 B( 0-C , 1-H ) : 0.9796 B( 0-C , 2-H ) : 0.9796 B( 0-C , 3-H ) : 0.9796 B( 0-C , 4-H ) : 0.9796 ------- TIMINGS ------- Total SCF time: 0 days 0 hours 0 min 2 sec Total time .... 2.527 sec Sum of individual times .... 2.429 sec ( 96.1%) Fock matrix formation .... 2.286 sec ( 90.5%) Split-RI-J .... 0.076 sec ( 3.3% of F) XC integration .... 2.217 sec ( 97.0% of F) Basis function eval. .... 0.294 sec ( 13.3% of XC) Density eval. .... 0.619 sec ( 27.9% of XC) XC-Functional eval. .... 0.812 sec ( 36.6% of XC) XC-Potential eval. .... 0.434 sec ( 19.6% of XC) Diagonalization .... 0.005 sec ( 0.2%) Density matrix formation .... 0.000 sec ( 0.0%) Population analysis .... 0.005 sec ( 0.2%) Initial guess .... 0.029 sec ( 1.1%) Orbital Transformation .... 0.000 sec ( 0.0%) Orbital Orthonormalization .... 0.000 sec ( 0.0%) DIIS solution .... 0.002 sec ( 0.1%) SOSCF solution .... 0.002 sec ( 0.1%) Grid generation .... 0.100 sec ( 4.0%) Maximum memory used throughout the entire SCF-calculation: 10.6 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V2.5 ------------------------------------------------------------------------------- The R2SCAN3C composite method is recognized Using three-body term ABC Active option DFTDOPT ... 5 Starting D4 ------------------------- ---------------- Dispersion correction -0.000297417 ------------------------- ---------------- NOTIFICATION: Different basis set in ORCA and otool_gcp: ORCA: 55 gCP: 39 If you are NOT using ECPs, check your basis set inputs! ------------------ ----------------- gCP correction 0.002974127 ------------------ ----------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -40.496960520908 ------------------------- -------------------- ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ SHARK General Contraction Test: Segmented basis detected -> Pre-screening matrix found on disk - Trying to read with NShells=27 -> Passing Pre-screening matrix on to SHARK ...ok -> Leaving CheckPreScreeningMatrix ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 5 Number of basis functions ... 55 Number of shells ... 27 Maximum angular momentum ... 3 Integral batch strategy ... SHARK/LIBINT Hybrid RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) Printlevel ... 2 Contraction scheme used ... SEGMENTED contraction Coulomb Range Separation ... NOT USED Exchange Range Separation ... NOT USED Finite Nucleus Model ... NOT USED Auxiliary Coulomb fitting basis ... AVAILABLE # of basis functions in Aux-J ... 74 # of shells in Aux-J ... 32 Maximum angular momentum in Aux-J ... 2 Auxiliary J/K fitting basis ... NOT available Auxiliary Correlation fitting basis ... NOT available Auxiliary 'external' fitting basis ... NOT available Integral threshold ... 2.500000e-11 Primitive cut-off ... 2.500000e-12 Primitive pair pre-selection threshold ... 2.500000e-12 Gradient of the Kohn-Sham DFT energy: Kohn-Sham wavefunction type ... RKS Hartree-Fock exchange scaling ... 0.000 Number of operators ... 1 Number of atoms ... 5 Basis set dimensions ... 55 Integral neglect threshold ... 2.5e-11 Integral primitive cutoff ... 2.5e-12 SHARK Integral package ... ON Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) RI-J gradient (SHARK) ... ==>> SHARK/Split-RI-J/Grad: Thresh = 2.500000e-11 TCut= 2.500000e-12 Lmax=3 LmaxAux=2 UseGC=0 UseActualInts=0 ==>> SHARK/AuxDens: NDens=1 Thresh = 2.500000e-11 TCut= 2.500000e-12 Lmax=3 LmaxAux=2 -> Making Hermite density - ok 0.001 sec -> Making Aux-basis density - (lmax=3) -> L=0 0: 0.002 sec done= 4896 (100.0%) skipped= 0 -> L=1 0: 0.001 sec done= 3657 ( 96.0%) skipped= 151 -> L=1 1: 0.001 sec done= 896 (100.0%) skipped= 0 -> L=2 0: 0.002 sec done= 911 ( 83.7%) skipped= 177 -> L=2 1: 0.001 sec done= 448 (100.0%) skipped= 0 -> L=2 2: 0.001 sec done= 96 (100.0%) skipped= 0 -> L=3 0: 0.002 sec done= 544 (100.0%) skipped= 0 -> L=3 1: 0.001 sec done= 224 (100.0%) skipped= 0 -> L=3 2: 0.001 sec done= 64 (100.0%) skipped= 0 -> L=3 3: 0.000 sec done= 32 (100.0%) skipped= 0 -> Aux basis density formed in 0.0 sec -> Solving linear equations - ok ( 0.0 sec) -> Making Gradient pre-screening matrices - done ( 0.0 sec) -> Making Aux_E - done ( 0.0 sec) -> Making two-index integral derivative - done ( 0.0 sec) -> Making Aux_EP - done ( 0.0 sec) -> Making three-index integral derivative -> L=0 0 : 0.005 sec done= 3828 skipped= 1068 prim-skipped= 0 -> L=1 0 : 0.002 sec done= 2819 skipped= 989 prim-skipped= 0 -> L=1 1 : 0.003 sec done= 672 skipped= 224 prim-skipped= 0 -> L=2 0 : 0.001 sec done= 650 skipped= 438 prim-skipped= 0 -> L=2 1 : 0.003 sec done= 328 skipped= 120 prim-skipped= 0 -> L=2 2 : 0.002 sec done= 60 skipped= 36 prim-skipped= 0 -> L=3 0 : 0.000 sec done= 412 skipped= 132 prim-skipped= 0 -> L=3 1 : 0.001 sec done= 164 skipped= 60 prim-skipped= 0 -> L=3 2 : 0.002 sec done= 40 skipped= 24 prim-skipped= 0 -> L=3 3 : 0.000 sec done= 20 skipped= 12 prim-skipped= 0 -> Three index derivative done ( 0.0 sec) -> SHARK RI-J gradient done in 0.1 sec done ( 0.1 sec) Exchange-correlation gradient ... done Dispersion correction ... Starting D4 ------------------- Dispersion Gradient ------------------- 1 : -0.000000000 0.000000000 -0.000000000 2 : -0.000001035 -0.000001035 -0.000001035 3 : 0.000001035 0.000001035 -0.000001035 4 : -0.000001035 0.000001035 0.000001035 5 : 0.000001035 -0.000001035 0.000001035 |G| = 0.000002929 done gCP correction ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : -0.000000000 0.000000000 0.000000000 2 H : -0.003198898 -0.003198898 -0.003198898 3 H : 0.003198898 0.003198898 -0.003198898 4 H : -0.003198898 0.003198898 0.003198898 5 H : 0.003198899 -0.003198898 0.003198898 Difference to translation invariance: : -0.0000000000 -0.0000000000 -0.0000000000 Difference to rotation invariance: : 0.0000000009 -0.0000000001 -0.0000000003 Norm of the cartesian gradient ... 0.0110813085 RMS gradient ... 0.0028611816 MAX gradient ... 0.0031988985 ------- TIMINGS ------- Total SCF gradient time ... 0.550 sec One electron gradient .... 0.011 sec ( 1.9%) RI-J Coulomb gradient .... 0.082 sec ( 15.0%) XC gradient .... 0.346 sec ( 63.0%) Maximum memory used throughout the entire SCFGRAD-calculation: 26.7 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 .... (new redundants).... done Validating the new internal coordinates .... (new 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 .... 5 Number of internal coordinates .... 10 Current Energy .... -40.496960521 Eh Current gradient norm .... 0.011081309 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 .... 0.999553199 Lowest eigenvalues of augmented Hessian: -0.000331367 0.293393002 0.293393002 0.293393002 0.293393002 Length of the computed step .... 0.029903203 The final length of the internal step .... 0.029903203 Converting the step to cartesian space: Initial RMS(Int)= 0.0094562230 Transforming coordinates: Iter 0: RMS(Cart)= 0.0077209737 RMS(Int)= 0.0094562230 Iter 1: RMS(Cart)= 0.0000000000 RMS(Int)= 0.0000000000 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- RMS gradient 0.0035042174 0.0001000000 NO MAX gradient 0.0055406547 0.0003000000 NO RMS step 0.0094562230 0.0020000000 NO MAX step 0.0149516026 0.0040000000 NO ........................................................ Max(Bonds) 0.0079 Max(Angles) 0.00 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,C 0) 1.0824 -0.005541 0.0079 1.0904 2. B(H 2,C 0) 1.0824 -0.005541 0.0079 1.0904 3. B(H 3,C 0) 1.0824 -0.005541 0.0079 1.0904 4. B(H 4,C 0) 1.0824 -0.005541 0.0079 1.0904 5. A(H 1,C 0,H 3) 109.47 0.000000 -0.00 109.47 6. A(H 2,C 0,H 3) 109.47 0.000000 -0.00 109.47 7. A(H 1,C 0,H 4) 109.47 -0.000000 0.00 109.47 8. A(H 2,C 0,H 4) 109.47 -0.000000 0.00 109.47 9. A(H 3,C 0,H 4) 109.47 -0.000000 0.00 109.47 10. A(H 1,C 0,H 2) 109.47 0.000000 -0.00 109.47 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 2 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -0.000000 -0.000000 -0.000000 H 0.629515 0.629515 0.629515 H -0.629515 -0.629515 0.629515 H 0.629515 -0.629515 -0.629515 H -0.629515 0.629515 -0.629515 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -0.000000 -0.000000 -0.000000 1 H 1.0000 0 1.008 1.189611 1.189611 1.189611 2 H 1.0000 0 1.008 -1.189611 -1.189611 1.189611 3 H 1.0000 0 1.008 1.189611 -1.189611 -1.189611 4 H 1.0000 0 1.008 -1.189611 1.189611 -1.189611 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 H 1 0 0 1.090351918928 0.00000000 0.00000000 H 1 2 0 1.090351919427 109.47122059 0.00000000 H 1 2 3 1.090351919110 109.47122055 240.00000008 H 1 2 3 1.090351920055 109.47122064 120.00000004 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 H 1 0 0 2.060466516370 0.00000000 0.00000000 H 1 2 0 2.060466517313 109.47122059 0.00000000 H 1 2 3 2.060466516713 109.47122055 240.00000008 H 1 2 3 2.060466518499 109.47122064 120.00000004 ------------------------------------------------------------------------------ ___ / \ - 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 orca.SHARKINP.tmp ... ok ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 5 Number of basis functions ... 55 Number of shells ... 27 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 ... AVAILABLE # of basis functions in Aux-J ... 74 # of shells in Aux-J ... 32 Maximum angular momentum in Aux-J ... 2 Auxiliary J/K fitting basis ... NOT available Auxiliary Correlation fitting basis ... NOT available Auxiliary 'external' fitting basis ... NOT available Integral threshold ... 2.500000e-11 Primitive cut-off ... 2.500000e-12 Primitive pair pre-selection threshold ... 2.500000e-12 Calculating pre-screening integrals ... done ( 0.0 sec) Dimension = 27 Organizing shell pair data ... done ( 0.0 sec) Shell pair information Total number of shell pairs ... 378 Shell pairs after pre-screening ... 378 Total number of primitive shell pairs ... 1024 Primitive shell pairs kept ... 972 la=0 lb=0: 153 shell pairs la=1 lb=0: 119 shell pairs la=1 lb=1: 28 shell pairs la=2 lb=0: 34 shell pairs la=2 lb=1: 14 shell pairs la=2 lb=2: 3 shell pairs la=3 lb=0: 17 shell pairs la=3 lb=1: 7 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 RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 13.431052813935 Eh SHARK setup successfully completed in 0.1 seconds Maximum memory used throughout the entire GTOINT-calculation: 12.7 MB Diagonalization of the overlap matrix: Smallest eigenvalue ... 1.453e-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 ... 4.388 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... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Angular grids for H and He will be reduced by one unit Partially contracted basis set ... off Rotationally invariant grid construction ... off Total number of grid points ... 19244 Total number of batches ... 304 Average number of points per batch ... 63 Average number of grid points per atom ... 3849 Time for grid setup = 0.077 sec -------------- SCF ITERATIONS -------------- ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp *** Starting incremental Fock matrix formation *** 0 -40.4997230712 0.000000000000 0.00049479 0.00002037 0.0035032 0.8500 *** Initiating the SOSCF procedure *** *** Re-Reading the Fockian *** *** Removing any level shift *** ITER Energy Delta-E Grad Rot Max-DP RMS-DP 1 -40.49972971 -0.0000066430 0.000273 0.000273 0.002891 0.000130 *** Restarting incremental Fock matrix formation *** 2 -40.49974796 -0.0000182442 0.000866 0.001184 0.001844 0.000110 3 -40.49974169 0.0000062726 0.001083 0.000642 0.001015 0.000063 4 -40.49975692 -0.0000152316 0.000003 0.000003 0.000013 0.000001 **** Energy Check signals convergence **** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 5 CYCLES * ***************************************************** Total Energy : -40.49975692 Eh -1102.05441 eV Last Energy change ... -1.7398e-10 Tolerance : 1.0000e-08 Last MAX-Density change ... 2.6510e-06 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (orca.gbw) **** **** DENSITY orca.scfp WAS UPDATED **** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** **** THE GBW FILE WAS UPDATED (orca.gbw) **** **** DENSITY orca.scfp WAS UPDATED **** Total SCF time: 0 days 0 hours 0 min 1 sec Maximum memory used throughout the entire SCF-calculation: 10.6 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V2.5 ------------------------------------------------------------------------------- Starting D4 ------------------------- ---------------- Dispersion correction -0.000297527 ------------------------- ---------------- NOTIFICATION: Different basis set in ORCA and otool_gcp: ORCA: 55 gCP: 39 If you are NOT using ECPs, check your basis set inputs! ------------------ ----------------- gCP correction 0.002922771 ------------------ ----------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -40.497131673293 ------------------------- -------------------- ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Gradient of the Kohn-Sham DFT energy: Kohn-Sham wavefunction type ... RKS Hartree-Fock exchange scaling ... 0.000 Number of operators ... 1 Number of atoms ... 5 Basis set dimensions ... 55 Integral neglect threshold ... 2.5e-11 Integral primitive cutoff ... 2.5e-12 SHARK Integral package ... ON Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) RI-J gradient (SHARK) ... done ( 0.1 sec) Exchange-correlation gradient ... done Dispersion correction ... Starting D4 ------------------- Dispersion Gradient ------------------- 1 : -0.000000000 0.000000000 0.000000000 2 : -0.000001103 -0.000001103 -0.000001103 3 : 0.000001103 0.000001103 -0.000001103 4 : -0.000001103 0.000001103 0.000001103 5 : 0.000001103 -0.000001103 0.000001103 |G| = 0.000003121 done gCP correction ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.000000001 -0.000000000 -0.000000000 2 H : -0.000127788 -0.000127787 -0.000127787 3 H : 0.000127787 0.000127787 -0.000127788 4 H : -0.000127788 0.000127788 0.000127788 5 H : 0.000127787 -0.000127787 0.000127787 Difference to translation invariance: : 0.0000000000 0.0000000000 -0.0000000000 Difference to rotation invariance: : 0.0000000002 -0.0000000001 0.0000000001 Norm of the cartesian gradient ... 0.0004426690 RMS gradient ... 0.0001142966 MAX gradient ... 0.0001277881 ------- TIMINGS ------- Total SCF gradient time ... 0.455 sec One electron gradient .... 0.011 sec ( 2.4%) RI-J Coulomb gradient .... 0.053 sec ( 11.7%) XC gradient .... 0.326 sec ( 71.6%) Maximum memory used throughout the entire SCFGRAD-calculation: 26.7 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 .... (new redundants).... done Validating the new internal coordinates .... (new 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 .... 5 Number of internal coordinates .... 10 Current Energy .... -40.497131673 Eh Current gradient norm .... 0.000442669 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 .... 0.999999226 Lowest eigenvalues of augmented Hessian: -0.000000551 0.293393002 0.293393002 0.293393002 0.293393002 Length of the computed step .... 0.001244257 The final length of the internal step .... 0.001244257 Converting the step to cartesian space: Initial RMS(Int)= 0.0003934686 Transforming coordinates: Iter 0: RMS(Cart)= 0.0003212658 RMS(Int)= 0.0003934686 Iter 1: RMS(Cart)= 0.0000000000 RMS(Int)= 0.0000000000 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0001711524 0.0000050000 NO RMS gradient 0.0001399842 0.0001000000 NO MAX gradient 0.0002213351 0.0003000000 YES RMS step 0.0003934686 0.0020000000 YES MAX step 0.0006221301 0.0040000000 YES ........................................................ Max(Bonds) 0.0003 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,C 0) 1.0904 -0.000221 0.0003 1.0907 2. B(H 2,C 0) 1.0904 -0.000221 0.0003 1.0907 3. B(H 3,C 0) 1.0904 -0.000221 0.0003 1.0907 4. B(H 4,C 0) 1.0904 -0.000221 0.0003 1.0907 5. A(H 1,C 0,H 3) 109.47 0.000000 -0.00 109.47 6. A(H 2,C 0,H 3) 109.47 -0.000000 0.00 109.47 7. A(H 1,C 0,H 4) 109.47 -0.000000 0.00 109.47 8. A(H 2,C 0,H 4) 109.47 -0.000000 0.00 109.47 9. A(H 3,C 0,H 4) 109.47 0.000000 -0.00 109.47 10. A(H 1,C 0,H 2) 109.47 0.000000 -0.00 109.47 ---------------------------------------------------------------------------- ******************************************************* *** FINAL ENERGY EVALUATION AT THE STATIONARY POINT *** *** (AFTER 2 CYCLES) *** ******************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -0.000000 0.000000 -0.000000 H 0.629705 0.629705 0.629705 H -0.629705 -0.629705 0.629705 H 0.629705 -0.629705 -0.629705 H -0.629705 0.629705 -0.629705 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -0.000000 0.000000 -0.000000 1 H 1.0000 0 1.008 1.189970 1.189970 1.189970 2 H 1.0000 0 1.008 -1.189970 -1.189970 1.189970 3 H 1.0000 0 1.008 1.189970 -1.189970 -1.189970 4 H 1.0000 0 1.008 -1.189970 1.189970 -1.189970 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 H 1 0 0 1.090681134942 0.00000000 0.00000000 H 1 2 0 1.090681135523 109.47122054 0.00000000 H 1 2 3 1.090681136156 109.47122047 240.00000007 H 1 2 3 1.090681135700 109.47122068 120.00000006 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 H 1 0 0 2.061088644475 0.00000000 0.00000000 H 1 2 0 2.061088645573 109.47122054 0.00000000 H 1 2 3 2.061088646769 109.47122047 240.00000007 H 1 2 3 2.061088645906 109.47122068 120.00000006 --------------------- BASIS SET INFORMATION --------------------- There are 2 groups of distinct atoms Group 1 Type C : 11s6p2d1f contracted to 5s3p2d1f pattern {62111/411/11/1} Group 2 Type H : 5s1p contracted to 3s1p pattern {311/1} Atom 0C basis set group => 1 Atom 1H basis set group => 2 Atom 2H basis set group => 2 Atom 3H basis set group => 2 Atom 4H basis set group => 2 --------------------------------- AUXILIARY/J BASIS SET INFORMATION --------------------------------- There are 2 groups of distinct atoms Group 1 Type C : 8s3p3d contracted to 6s3p3d pattern {311111/111/111} Group 2 Type H : 5s2p1d contracted to 3s1p1d pattern {311/2/1} Atom 0C basis set group => 1 Atom 1H basis set group => 2 Atom 2H basis set group => 2 Atom 3H basis set group => 2 Atom 4H basis set group => 2 ------------------------------------------------------------------------------ ORCA GTO INTEGRAL CALCULATION -- RI-GTO INTEGRALS CHOSEN -- ------------------------------------------------------------------------------ ------------------------------------------------------------------------------ ___ / \ - 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 orca.SHARKINP.tmp ... SHARK General Contraction Test: Segmented basis detected -> Pre-screening matrix found on disk - Trying to read with NShells=27 -> Passing Pre-screening matrix on to SHARK ...ok -> Leaving CheckPreScreeningMatrix ok ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 5 Number of basis functions ... 55 Number of shells ... 27 Maximum angular momentum ... 3 Integral batch strategy ... SHARK/LIBINT Hybrid RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) Printlevel ... 2 Contraction scheme used ... SEGMENTED contraction Coulomb Range Separation ... NOT USED Exchange Range Separation ... NOT USED Finite Nucleus Model ... NOT USED Auxiliary Coulomb fitting basis ... AVAILABLE # of basis functions in Aux-J ... 74 # of shells in Aux-J ... 32 Maximum angular momentum in Aux-J ... 2 Auxiliary J/K fitting basis ... NOT available Auxiliary Correlation fitting basis ... NOT available Auxiliary 'external' fitting basis ... NOT available Integral threshold ... 2.500000e-11 Primitive cut-off ... 2.500000e-12 Primitive pair pre-selection threshold ... 2.500000e-12 Calculating pre-screening integrals ... done ( 0.0 sec) Dimension = 27 Organizing shell pair data ... done ( 0.0 sec) Shell pair information Total number of shell pairs ... 378 Shell pairs after pre-screening ... 378 Total number of primitive shell pairs ... 1024 Primitive shell pairs kept ... 972 la=0 lb=0: 153 shell pairs la=1 lb=0: 119 shell pairs la=1 lb=1: 28 shell pairs la=2 lb=0: 34 shell pairs la=2 lb=1: 14 shell pairs la=2 lb=2: 3 shell pairs la=3 lb=0: 17 shell pairs la=3 lb=1: 7 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 RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 13.426998723305 Eh SHARK setup successfully completed in 0.1 seconds Maximum memory used throughout the entire GTOINT-calculation: 12.7 MB ------------------------------------------------------------------------------- ORCA SCF ------------------------------------------------------------------------------- ------------ SCF SETTINGS ------------ Hamiltonian: Density Functional Method .... DFT(GTOs) Functional kind .... Exchange Functional name .... Re-regularized SCAN exchange by Furness et al Functional family .... MGGA Functional refs [ 0] J. W. Furness, A. D. Kaplan, J. Ning, J. P. Perdew, and J. Sun, J. Phys. Chem. Lett. 11, 8208 (2020) [ 1] J. W. Furness, A. D. Kaplan, J. Ning, J. P. Perdew, and J. Sun, J. Phys. Chem. Lett. 11, 9248 (2020) Functional external parameters .... 8 Parameter 0 : c1 parameter Parameter 1 : c2 parameter Parameter 2 : d parameter Parameter 3 : k1 parameter Parameter 4 : taur parameter Parameter 5 : alphar parameter Parameter 6 : eta parameter Parameter 7 : dp2 parameter Functional kind .... Correlation Functional name .... Re-regularized SCAN correlation by Furness et al Functional family .... MGGA Functional refs [ 0] J. W. Furness, A. D. Kaplan, J. Ning, J. P. Perdew, and J. Sun, J. Phys. Chem. Lett. 11, 8208 (2020) [ 1] J. W. Furness, A. D. Kaplan, J. Ning, J. P. Perdew, and J. Sun, J. Phys. Chem. Lett. 11, 9248 (2020) Functional external parameters .... 0 Gradients option PostSCFGGA .... off Density functional embedding theory .... OFF RI-approximation to the Coulomb term is turned on Number of AuxJ basis functions .... 74 General Settings: Integral files IntName .... orca Hartree-Fock type HFTyp .... RHF Total Charge Charge .... 0 Multiplicity Mult .... 1 Number of Electrons NEL .... 10 Basis Dimension Dim .... 55 Nuclear Repulsion ENuc .... 13.4269987233 Eh Convergence Acceleration: DIIS CNVDIIS .... on Start iteration DIISMaxIt .... 0 Startup error DIISStart .... 0.200000 # of expansion vecs DIISMaxEq .... 5 Bias factor DIISBfac .... 1.050 Max. coefficient DIISMaxC .... 10.000 Trust-Rad. Augm. Hess. CNVTRAH .... auto Auto Start mean grad. ratio tolernc. .... 1.125000 Auto Start start iteration .... 1 Auto Start num. interpolation iter. .... 10 Max. Number of Micro iterations .... 16 Max. Number of Macro iterations .... Maxiter - #DIIS iter Number of Davidson start vectors .... 2 Converg. threshold I (grad. norm) .... 1.000e-05 Converg. threshold II (energy diff.) .... 1.000e-08 Grad. Scal. Fac. for Micro threshold .... 0.100 Minimum threshold for Micro iter. .... 0.010 NR start threshold (gradient norm) .... 0.001 Initial trust radius .... 0.400 Minimum AH scaling param. (alpha) .... 1.000 Maximum AH scaling param. (alpha) .... 1000.000 Orbital update algorithm .... Taylor White noise on init. David. guess .... on Maximum white noise .... 0.010 Quad. conv. algorithm .... NR COSX micro iterations for RIJONX calc.... off SOSCF CNVSOSCF .... on Start iteration SOSCFMaxIt .... 150 Startup grad/error SOSCFStart .... 0.001000 Level Shifting CNVShift .... on Level shift para. LevelShift .... 0.2500 Turn off err/grad. ShiftErr .... 0.0000 Zerner damping CNVZerner .... off Static damping CNVDamp .... on Fraction old density DampFac .... 0.8500 Max. Damping (<1) DampMax .... 0.9800 Min. Damping (>=0) DampMin .... 0.0000 Turn off err/grad. DampErr .... 0.0300 Fernandez-Rico CNVRico .... off SCF Procedure: Maximum # iterations MaxIter .... 125 SCF integral mode SCFMode .... Direct Integral package .... SHARK and LIBINT hybrid scheme Reset frequency DirectResetFreq .... 20 Integral Threshold Thresh .... 2.500e-11 Eh Primitive CutOff TCut .... 2.500e-12 Eh Convergence Tolerance: Convergence Check Mode ConvCheckMode .... Total+1el-Energy Convergence forced ConvForced .... 0 Energy Change TolE .... 1.000e-08 Eh 1-El. energy change .... 1.000e-05 Eh Orbital Gradient TolG .... 1.000e-05 Orbital Rotation angle TolX .... 1.000e-05 DIIS Error TolErr .... 5.000e-07 Diagonalization of the overlap matrix: Smallest eigenvalue ... 1.456e-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 SHARK General Contraction Test: Segmented basis detected -> Pre-screening matrix found on disk - Trying to read with NShells=27 -> Passing Pre-screening matrix on to SHARK ...ok -> Leaving CheckPreScreeningMatrix ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 5 Number of basis functions ... 55 Number of shells ... 27 Maximum angular momentum ... 3 Integral batch strategy ... SHARK/LIBINT Hybrid RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) Printlevel ... 2 Contraction scheme used ... SEGMENTED contraction Coulomb Range Separation ... NOT USED Exchange Range Separation ... NOT USED Finite Nucleus Model ... NOT USED Auxiliary Coulomb fitting basis ... AVAILABLE # of basis functions in Aux-J ... 74 # of shells in Aux-J ... 32 Maximum angular momentum in Aux-J ... 2 Auxiliary J/K fitting basis ... NOT available Auxiliary Correlation fitting basis ... NOT available Auxiliary 'external' fitting basis ... NOT available Integral threshold ... 2.500000e-11 Primitive cut-off ... 2.500000e-12 Primitive pair pre-selection threshold ... 2.500000e-12 --------------------- INITIAL GUESS: MOREAD --------------------- Guess MOs are being read from file: orca.gbw Input Geometry matches current geometry (good) Input basis set matches current basis set (good) MOs were renormalized MOs were reorthogonalized (Cholesky) ------------------ INITIAL GUESS DONE ( 0.0 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... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Angular grids for H and He will be reduced by one unit Partially contracted basis set ... off Rotationally invariant grid construction ... off Total number of grid points ... 19244 Total number of batches ... 304 Average number of points per batch ... 63 Average number of grid points per atom ... 3849 Time for grid setup = 0.075 sec -------------- SCF ITERATIONS -------------- *** Starting incremental Fock matrix formation *** ==>> SHARK/AuxDens: NDens=1 Thresh = 2.500000e-11 TCut= 2.500000e-12 Lmax=3 LmaxAux=2 -> Making Hermite density - ok 0.000 sec -> Making Aux-basis density - (lmax=3) -> L=0 0: 0.001 sec done= 4896 (100.0%) skipped= 0 -> L=1 0: 0.001 sec done= 3622 ( 95.1%) skipped= 186 -> L=1 1: 0.000 sec done= 896 (100.0%) skipped= 0 -> L=2 0: 0.000 sec done= 844 ( 77.6%) skipped= 244 -> L=2 1: 0.000 sec done= 448 (100.0%) skipped= 0 -> L=2 2: 0.000 sec done= 96 (100.0%) skipped= 0 -> L=3 0: 0.000 sec done= 544 (100.0%) skipped= 0 -> L=3 1: 0.000 sec done= 224 (100.0%) skipped= 0 -> L=3 2: 0.000 sec done= 64 (100.0%) skipped= 0 -> L=3 3: 0.000 sec done= 32 (100.0%) skipped= 0 -> Aux basis density formed in 0.0 sec -> Solving linear equations - ok ( 0.0 sec) Auxbasis Hermite Density: P|s> ... -39.705 P|p> ... -39.705 P|d> ... -39.705 Building the Coulomb matrix: J|ss> ... done ( 0.0 sec) ndone= 20530 nskipped1= 834 nskipped2= 532 J|ps> ... done ( 0.0 sec) ndone= 13451 nskipped1= 437 nskipped2= 188 J|pp> ... done ( 0.0 sec) ndone= 2788 nskipped1= 18 nskipped2= 0 J|ds> ... done ( 0.0 sec) ndone= 2770 nskipped1= 82 nskipped2= 0 J|dp> ... done ( 0.0 sec) ndone= 919 nskipped1= 1 nskipped2= 0 J|dd> ... done ( 0.0 sec) ndone= 138 nskipped1= 0 nskipped2= 0 J|fs> ... done ( 0.0 sec) ndone= 1376 nskipped1= 50 nskipped2= 0 J|fp> ... done ( 0.0 sec) ndone= 460 nskipped1= 0 nskipped2= 0 J|fd> ... done ( 0.0 sec) ndone= 92 nskipped1= 0 nskipped2= 0 J|ff> ... done ( 0.0 sec) ndone= 46 nskipped1= 0 nskipped2= 0 Coulomb matrix built in 0.0 sec Total time for Split-RI-J ... 0.005 sec (0) Prelude ... 0.000 sec (1) Hermite density ... 0.000 sec (2) Aux basis density ... 0.000 sec (inner= 0.0) (3) Linear equation solution ... 0.000 sec (4) J-Matrix construction ... 0.002 sec (inner= 0.0) --------------------------------------------------------- *** Initiating the SOSCF procedure *** *** Re-Reading the Fockian *** *** Removing any level shift *** ---------------------------- ! ITERATION 0 ! ---------------------------- Total Energy : -40.499754990897 Eh Energy Change : -40.499754990897 Eh MAX-DP : 0.000135489570 RMS-DP : 0.000005626043 Orbital gradient : 0.000107199940 Orbital Rotation : 0.000107199940 Actual Damping : 0.0000 Int. Num. El. : 10.00006031 (UP= 5.00003016 DN= 5.00003016) Exchange : -6.59300011 Correlation : -0.28069948 *** Restarting incremental Fock matrix formation *** ==>> SHARK/AuxDens: NDens=1 Thresh = 2.500000e-11 TCut= 2.500000e-12 Lmax=3 LmaxAux=2 -> Making Hermite density - ok 0.001 sec -> Making Aux-basis density - (lmax=3) -> L=0 0: 0.001 sec done= 4896 (100.0%) skipped= 0 -> L=1 0: 0.001 sec done= 3551 ( 93.3%) skipped= 257 -> L=1 1: 0.000 sec done= 896 (100.0%) skipped= 0 -> L=2 0: 0.000 sec done= 772 ( 71.0%) skipped= 316 -> L=2 1: 0.000 sec done= 448 (100.0%) skipped= 0 -> L=2 2: 0.000 sec done= 96 (100.0%) skipped= 0 -> L=3 0: 0.000 sec done= 544 (100.0%) skipped= 0 -> L=3 1: 0.000 sec done= 224 (100.0%) skipped= 0 -> L=3 2: 0.000 sec done= 64 (100.0%) skipped= 0 -> L=3 3: 0.000 sec done= 32 (100.0%) skipped= 0 -> Aux basis density formed in 0.0 sec -> Solving linear equations - ok ( 0.0 sec) Auxbasis Hermite Density: P|s> ... -39.705 P|p> ... -39.705 P|d> ... -39.705 Building the Coulomb matrix: J|ss> ... done ( 0.0 sec) ndone= 20680 nskipped1= 684 nskipped2= 532 J|ps> ... done ( 0.0 sec) ndone= 13584 nskipped1= 304 nskipped2= 188 J|pp> ... done ( 0.0 sec) ndone= 2800 nskipped1= 6 nskipped2= 0 J|ds> ... done ( 0.0 sec) ndone= 2776 nskipped1= 76 nskipped2= 0 J|dp> ... done ( 0.0 sec) ndone= 920 nskipped1= 0 nskipped2= 0 J|dd> ... done ( 0.0 sec) ndone= 138 nskipped1= 0 nskipped2= 0 J|fs> ... done ( 0.0 sec) ndone= 1382 nskipped1= 44 nskipped2= 0 J|fp> ... done ( 0.0 sec) ndone= 460 nskipped1= 0 nskipped2= 0 J|fd> ... done ( 0.0 sec) ndone= 92 nskipped1= 0 nskipped2= 0 J|ff> ... done ( 0.0 sec) ndone= 46 nskipped1= 0 nskipped2= 0 Coulomb matrix built in 0.0 sec Total time for Split-RI-J ... 0.005 sec (0) Prelude ... 0.000 sec (1) Hermite density ... 0.000 sec (2) Aux basis density ... 0.000 sec (inner= 0.0) (3) Linear equation solution ... 0.000 sec (4) J-Matrix construction ... 0.002 sec (inner= 0.0) --------------------------------------------------------- ---------------------------- ! ITERATION 1 ! ---------------------------- Total Energy : -40.499755038600 Eh Energy Change : -0.000000047703 Eh MAX-DP : 0.000069214764 RMS-DP : 0.000003630924 Orbital gradient : 0.000034331976 Orbital Rotation : 0.000040123161 Actual Damping : 0.0000 Int. Num. El. : 10.00006034 (UP= 5.00003017 DN= 5.00003017) Exchange : -6.59278774 Correlation : -0.28069471 ==>> SHARK/AuxDens: NDens=1 Thresh = 2.500000e-11 TCut= 2.500000e-12 Lmax=3 LmaxAux=2 -> Making Hermite density - ok 0.000 sec -> Making Aux-basis density - (lmax=3) -> L=0 0: 0.001 sec done= 4896 (100.0%) skipped= 0 -> L=1 0: 0.001 sec done= 3328 ( 87.4%) skipped= 480 -> L=1 1: 0.000 sec done= 896 (100.0%) skipped= 0 -> L=2 0: 0.000 sec done= 768 ( 70.6%) skipped= 320 -> L=2 1: 0.000 sec done= 448 (100.0%) skipped= 0 -> L=2 2: 0.000 sec done= 96 (100.0%) skipped= 0 -> L=3 0: 0.000 sec done= 544 (100.0%) skipped= 0 -> L=3 1: 0.000 sec done= 224 (100.0%) skipped= 0 -> L=3 2: 0.000 sec done= 64 (100.0%) skipped= 0 -> L=3 3: 0.000 sec done= 32 (100.0%) skipped= 0 -> Aux basis density formed in 0.0 sec -> Solving linear equations - ok ( 0.0 sec) Auxbasis Hermite Density: P|s> ... -39.705 P|p> ... -39.705 P|d> ... -39.705 Building the Coulomb matrix: J|ss> ... done ( 0.0 sec) ndone= 19094 nskipped1= 2270 nskipped2= 532 J|ps> ... done ( 0.0 sec) ndone= 12135 nskipped1= 1777 nskipped2= 164 J|pp> ... done ( 0.0 sec) ndone= 2527 nskipped1= 279 nskipped2= 0 J|ds> ... done ( 0.0 sec) ndone= 2497 nskipped1= 355 nskipped2= 0 J|dp> ... done ( 0.0 sec) ndone= 810 nskipped1= 110 nskipped2= 0 J|dd> ... done ( 0.0 sec) ndone= 126 nskipped1= 12 nskipped2= 0 J|fs> ... done ( 0.0 sec) ndone= 1252 nskipped1= 174 nskipped2= 0 J|fp> ... done ( 0.0 sec) ndone= 400 nskipped1= 60 nskipped2= 0 J|fd> ... done ( 0.0 sec) ndone= 82 nskipped1= 10 nskipped2= 0 J|ff> ... done ( 0.0 sec) ndone= 42 nskipped1= 4 nskipped2= 0 Coulomb matrix built in 0.0 sec Total time for Split-RI-J ... 0.005 sec (0) Prelude ... 0.000 sec (1) Hermite density ... 0.000 sec (2) Aux basis density ... 0.000 sec (inner= 0.0) (3) Linear equation solution ... 0.000 sec (4) J-Matrix construction ... 0.001 sec (inner= 0.0) --------------------------------------------------------- ---------------------------- ! ITERATION 2 ! ---------------------------- Total Energy : -40.499755032820 Eh Energy Change : 0.000000005780 Eh MAX-DP : 0.000032524173 RMS-DP : 0.000002020048 Orbital gradient : 0.000034810869 Orbital Rotation : 0.000023832549 Actual Damping : 0.0000 Int. Num. El. : 10.00006033 (UP= 5.00003016 DN= 5.00003016) Exchange : -6.59291654 Correlation : -0.28070228 ==>> SHARK/AuxDens: NDens=1 Thresh = 2.500000e-11 TCut= 2.500000e-12 Lmax=3 LmaxAux=2 -> Making Hermite density - ok 0.000 sec -> Making Aux-basis density - (lmax=3) -> L=0 0: 0.001 sec done= 4896 (100.0%) skipped= 0 -> L=1 0: 0.001 sec done= 3328 ( 87.4%) skipped= 480 -> L=1 1: 0.000 sec done= 896 (100.0%) skipped= 0 -> L=2 0: 0.000 sec done= 768 ( 70.6%) skipped= 320 -> L=2 1: 0.000 sec done= 448 (100.0%) skipped= 0 -> L=2 2: 0.000 sec done= 96 (100.0%) skipped= 0 -> L=3 0: 0.000 sec done= 544 (100.0%) skipped= 0 -> L=3 1: 0.000 sec done= 224 (100.0%) skipped= 0 -> L=3 2: 0.000 sec done= 64 (100.0%) skipped= 0 -> L=3 3: 0.000 sec done= 32 (100.0%) skipped= 0 -> Aux basis density formed in 0.0 sec -> Solving linear equations - ok ( 0.0 sec) Auxbasis Hermite Density: P|s> ... -39.705 P|p> ... -39.705 P|d> ... -39.705 Building the Coulomb matrix: J|ss> ... done ( 0.0 sec) ndone= 18602 nskipped1= 2762 nskipped2= 532 J|ps> ... done ( 0.0 sec) ndone= 12076 nskipped1= 1836 nskipped2= 164 J|pp> ... done ( 0.0 sec) ndone= 2460 nskipped1= 346 nskipped2= 0 J|ds> ... done ( 0.0 sec) ndone= 2480 nskipped1= 372 nskipped2= 0 J|dp> ... done ( 0.0 sec) ndone= 800 nskipped1= 120 nskipped2= 0 J|dd> ... done ( 0.0 sec) ndone= 121 nskipped1= 17 nskipped2= 0 J|fs> ... done ( 0.0 sec) ndone= 1240 nskipped1= 186 nskipped2= 0 J|fp> ... done ( 0.0 sec) ndone= 400 nskipped1= 60 nskipped2= 0 J|fd> ... done ( 0.0 sec) ndone= 80 nskipped1= 12 nskipped2= 0 J|ff> ... done ( 0.0 sec) ndone= 41 nskipped1= 5 nskipped2= 0 Coulomb matrix built in 0.0 sec Total time for Split-RI-J ... 0.004 sec (0) Prelude ... 0.000 sec (1) Hermite density ... 0.000 sec (2) Aux basis density ... 0.000 sec (inner= 0.0) (3) Linear equation solution ... 0.000 sec (4) J-Matrix construction ... 0.001 sec (inner= 0.0) --------------------------------------------------------- ***Gradient check signals convergence*** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 3 CYCLES * ***************************************************** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -40.49975505 Eh -1102.05436 eV Components: Nuclear Repulsion : 13.42699872 Eh 365.36721 eV Electronic Energy : -53.92675377 Eh -1467.42157 eV One Electron Energy: -79.83703659 Eh -2172.47621 eV Two Electron Energy: 25.91028282 Eh 705.05464 eV Virial components: Potential Energy : -80.74996285 Eh -2197.31820 eV Kinetic Energy : 40.25020780 Eh 1095.26384 eV Virial Ratio : 2.00619990 DFT components: N(Alpha) : 5.000030167553 electrons N(Beta) : 5.000030167553 electrons N(Total) : 10.000060335106 electrons E(X) : -6.592837935399 Eh E(C) : -0.280697954742 Eh E(XC) : -6.873535890142 Eh DFET-embed. en. : 0.000000000000 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -1.5785e-08 Tolerance : 1.0000e-08 Last MAX-Density change ... 1.4854e-06 Tolerance : 1.0000e-07 Last RMS-Density change ... 8.4192e-08 Tolerance : 5.0000e-09 Last Orbital Gradient ... 5.4507e-07 Tolerance : 1.0000e-05 Last Orbital Rotation ... 2.2051e-07 Tolerance : 1.0000e-05 **** THE GBW FILE WAS UPDATED (orca.gbw) **** **** DENSITY orca.scfp WAS UPDATED **** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** **** THE GBW FILE WAS UPDATED (orca.gbw) **** **** DENSITY orca.scfp WAS UPDATED **** ---------------- ORBITAL ENERGIES ---------------- NO OCC E(Eh) E(eV) 0 2.0000 -10.012798 -272.4621 1 2.0000 -0.660354 -17.9691 2 2.0000 -0.360334 -9.8052 3 2.0000 -0.360334 -9.8052 4 2.0000 -0.360334 -9.8052 5 0.0000 0.071989 1.9589 6 0.0000 0.140594 3.8258 7 0.0000 0.140594 3.8258 8 0.0000 0.140594 3.8258 9 0.0000 0.225534 6.1371 10 0.0000 0.225534 6.1371 11 0.0000 0.225534 6.1371 12 0.0000 0.456226 12.4145 13 0.0000 0.503453 13.6997 14 0.0000 0.503453 13.6997 15 0.0000 0.503453 13.6997 16 0.0000 0.539333 14.6760 17 0.0000 0.580005 15.7827 18 0.0000 0.580005 15.7827 19 0.0000 0.959969 26.1221 20 0.0000 0.959969 26.1221 21 0.0000 0.959969 26.1221 22 0.0000 1.520657 41.3792 23 0.0000 1.520657 41.3792 24 0.0000 1.520657 41.3792 25 0.0000 1.538489 41.8644 26 0.0000 1.538489 41.8644 27 0.0000 1.538489 41.8644 28 0.0000 1.543438 41.9991 29 0.0000 2.003172 54.5091 30 0.0000 2.038290 55.4647 31 0.0000 2.038290 55.4647 32 0.0000 2.038290 55.4647 33 0.0000 2.284311 62.1592 34 0.0000 2.284311 62.1592 35 0.0000 2.284311 62.1592 36 0.0000 2.485650 67.6380 37 0.0000 2.485650 67.6380 38 0.0000 2.645959 72.0002 39 0.0000 2.645959 72.0002 40 0.0000 2.645959 72.0002 41 0.0000 3.007445 81.8367 42 0.0000 3.007445 81.8367 43 0.0000 3.096881 84.2704 44 0.0000 3.443530 93.7032 45 0.0000 3.443530 93.7032 46 0.0000 3.443530 93.7032 47 0.0000 3.586791 97.6015 48 0.0000 3.586791 97.6015 49 0.0000 3.586791 97.6015 50 0.0000 4.303876 117.1144 51 0.0000 4.303876 117.1144 52 0.0000 4.303876 117.1144 53 0.0000 4.605818 125.3307 54 0.0000 22.211775 604.4131 ******************************** * MULLIKEN POPULATION ANALYSIS * ******************************** ----------------------- MULLIKEN ATOMIC CHARGES ----------------------- 0 C : -0.455842 1 H : 0.113961 2 H : 0.113961 3 H : 0.113961 4 H : 0.113961 Sum of atomic charges: -0.0000000 -------------------------------- MULLIKEN REDUCED ORBITAL CHARGES -------------------------------- 0 C s : 3.263190 s : 3.263190 pz : 1.059230 p : 3.177689 px : 1.059230 py : 1.059230 dz2 : 0.000000 d : 0.013396 dxz : 0.004465 dyz : 0.004465 dx2y2 : 0.000000 dxy : 0.004465 f0 : -0.000161 f : 0.001567 f+1 : -0.000060 f-1 : -0.000060 f+2 : 0.000000 f-2 : 0.002049 f+3 : -0.000100 f-3 : -0.000100 1 H s : 0.863205 s : 0.863205 pz : 0.007612 p : 0.022835 px : 0.007612 py : 0.007612 2 H s : 0.863205 s : 0.863205 pz : 0.007612 p : 0.022835 px : 0.007612 py : 0.007612 3 H s : 0.863205 s : 0.863205 pz : 0.007612 p : 0.022835 px : 0.007612 py : 0.007612 4 H s : 0.863205 s : 0.863205 pz : 0.007612 p : 0.022835 px : 0.007612 py : 0.007612 ------------------------ MULLIKEN OVERLAP CHARGES ------------------------ B( 0-C , 1-H ) : 0.7991 B( 0-C , 2-H ) : 0.7991 B( 0-C , 3-H ) : 0.7991 B( 0-C , 4-H ) : 0.7991 ******************************* * LOEWDIN POPULATION ANALYSIS * ******************************* ---------------------- LOEWDIN ATOMIC CHARGES ---------------------- 0 C : -0.405975 1 H : 0.101494 2 H : 0.101494 3 H : 0.101494 4 H : 0.101494 ------------------------------- LOEWDIN REDUCED ORBITAL CHARGES ------------------------------- 0 C s : 2.901831 s : 2.901831 pz : 1.126690 p : 3.380069 px : 1.126690 py : 1.126690 dz2 : 0.000000 d : 0.112596 dxz : 0.037532 dyz : 0.037532 dx2y2 : 0.000000 dxy : 0.037532 f0 : 0.002755 f : 0.011479 f+1 : 0.001033 f-1 : 0.001033 f+2 : 0.000000 f-2 : 0.003213 f+3 : 0.001722 f-3 : 0.001722 1 H s : 0.832858 s : 0.832858 pz : 0.021883 p : 0.065648 px : 0.021883 py : 0.021883 2 H s : 0.832858 s : 0.832858 pz : 0.021883 p : 0.065648 px : 0.021883 py : 0.021883 3 H s : 0.832858 s : 0.832858 pz : 0.021883 p : 0.065648 px : 0.021883 py : 0.021883 4 H s : 0.832858 s : 0.832858 pz : 0.021883 p : 0.065648 px : 0.021883 py : 0.021883 --------------------------------- LOEWDIN BOND ORDERS (THRESH 0.050000) --------------------------------- B( 0-C , 1-H ) : 0.9790 B( 0-C , 2-H ) : 0.9790 B( 0-C , 3-H ) : 0.9790 B( 0-C , 4-H ) : 0.9790 ------------------------------------------ LOEWDIN REDUCED ORBITAL POPULATIONS PER MO ------------------------------------------- THRESHOLD FOR PRINTING IS 0.1% 0 1 2 3 4 5 -10.01280 -0.66035 -0.36033 -0.36033 -0.36033 0.07199 2.00000 2.00000 2.00000 2.00000 2.00000 0.00000 -------- -------- -------- -------- -------- -------- 0 C s 99.6 45.5 0.0 0.0 0.0 20.4 0 C pz 0.0 0.0 20.3 24.0 12.0 0.0 0 C px 0.0 0.0 27.6 28.3 0.5 0.0 0 C py 0.0 0.0 8.4 4.1 43.8 0.0 0 C dxz 0.0 0.0 0.3 0.1 1.5 0.0 0 C dyz 0.0 0.0 0.9 0.9 0.0 0.0 0 C dxy 0.0 0.0 0.7 0.8 0.4 0.0 0 C f-2 0.0 0.2 0.0 0.0 0.0 0.5 1 H s 0.1 12.4 8.1 1.0 20.1 16.1 1 H pz 0.0 0.4 0.0 0.5 0.1 1.2 1 H px 0.0 0.4 0.0 0.2 0.5 1.2 1 H py 0.0 0.4 0.7 0.0 0.0 1.2 2 H s 0.1 12.4 0.8 25.9 2.5 16.1 2 H pz 0.0 0.4 0.1 0.1 0.4 1.2 2 H px 0.0 0.4 0.6 0.1 0.0 1.2 2 H py 0.0 0.4 0.0 0.4 0.2 1.2 3 H s 0.1 12.4 2.3 11.6 15.3 16.1 3 H pz 0.0 0.4 0.6 0.0 0.1 1.2 3 H px 0.0 0.4 0.1 0.0 0.6 1.2 3 H py 0.0 0.4 0.0 0.7 0.0 1.2 4 H s 0.1 12.4 27.7 0.4 1.1 16.1 4 H pz 0.0 0.4 0.2 0.2 0.3 1.2 4 H px 0.0 0.4 0.1 0.5 0.1 1.2 4 H py 0.0 0.4 0.3 0.0 0.3 1.2 6 7 8 9 10 11 0.14059 0.14059 0.14059 0.22553 0.22553 0.22553 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0 C pz 3.4 13.9 0.0 24.9 49.0 1.3 0 C px 6.7 1.4 9.2 25.3 6.3 43.6 0 C py 7.2 2.0 8.1 25.0 19.9 30.3 0 C dxz 7.4 2.0 8.3 2.5 2.0 3.1 0 C dyz 6.9 1.5 9.4 2.5 0.6 4.4 0 C dxy 3.5 14.3 0.0 2.5 4.9 0.1 0 C f0 0.0 0.1 0.0 0.1 0.1 0.0 1 H s 2.8 9.3 26.7 1.2 1.3 8.7 1 H pz 0.0 0.0 3.3 0.2 0.4 0.0 1 H px 1.9 0.5 0.8 0.2 0.1 0.3 1 H py 0.1 2.3 0.9 0.2 0.1 0.3 2 H s 2.3 11.6 25.0 1.2 4.0 6.0 2 H pz 0.0 0.0 3.3 0.2 0.4 0.0 2 H px 0.1 2.5 0.7 0.2 0.0 0.3 2 H py 1.8 0.6 0.8 0.2 0.2 0.2 3 H s 37.8 1.0 0.0 11.2 0.0 0.0 3 H pz 2.6 0.6 0.0 0.2 0.3 0.0 3 H px 1.9 0.5 0.8 0.2 0.0 0.3 3 H py 1.8 0.6 0.8 0.2 0.1 0.2 4 H s 8.8 29.9 0.1 1.3 9.7 0.2 4 H pz 2.6 0.6 0.0 0.2 0.4 0.0 4 H px 0.1 2.5 0.7 0.2 0.1 0.3 4 H py 0.1 2.3 0.9 0.2 0.2 0.2 12 13 14 15 16 17 0.45623 0.50345 0.50345 0.50345 0.53933 0.58000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0 C s 92.6 0.0 0.0 0.0 7.6 0.0 0 C pz 0.0 5.3 19.4 0.2 0.0 0.0 0 C px 0.0 9.4 1.6 13.9 0.0 0.0 0 C py 0.0 10.2 3.9 10.8 0.0 0.0 0 C dz2 0.0 0.0 0.0 0.0 0.0 46.0 0 C dxz 0.0 4.7 1.8 5.0 0.0 0.0 0 C dyz 0.0 4.3 0.7 6.5 0.0 0.0 0 C dx2y2 0.0 0.0 0.0 0.0 0.0 32.2 0 C dxy 0.0 2.5 9.0 0.1 0.0 0.0 0 C f0 0.0 0.2 0.7 0.0 0.0 0.0 0 C f+1 0.0 0.1 0.0 0.2 0.0 0.0 0 C f-1 0.0 0.1 0.1 0.2 0.0 0.0 0 C f-2 0.2 0.0 0.0 0.0 7.8 0.0 0 C f+3 0.0 0.2 0.0 0.3 0.0 0.0 0 C f-3 0.0 0.2 0.1 0.3 0.0 0.0 1 H s 1.4 3.3 7.6 30.4 15.4 0.0 1 H pz 0.1 0.0 0.0 1.9 1.9 2.1 1 H px 0.1 0.9 0.3 0.7 1.9 3.2 1 H py 0.1 0.0 1.0 0.8 1.9 0.1 2 H s 1.4 2.6 14.5 24.3 15.4 0.0 2 H pz 0.1 0.0 0.1 1.8 1.9 2.1 2 H px 0.1 0.0 1.4 0.5 1.9 3.2 2 H py 0.1 0.8 0.5 0.6 1.9 0.1 3 H s 1.4 40.6 0.8 0.0 15.4 0.0 3 H pz 0.1 1.7 0.2 0.0 1.9 2.1 3 H px 0.1 1.4 0.2 0.3 1.9 3.2 3 H py 0.1 1.3 0.3 0.3 1.9 0.1 4 H s 1.4 8.7 32.3 0.4 15.4 0.0 4 H pz 0.1 1.2 0.6 0.0 1.9 2.1 4 H px 0.1 0.1 1.6 0.2 1.9 3.2 4 H py 0.1 0.1 1.4 0.4 1.9 0.1 18 19 20 21 22 23 0.58000 0.95997 0.95997 0.95997 1.52066 1.52066 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0 C pz 0.0 5.4 0.6 3.3 28.7 4.6 0 C px 0.0 3.3 0.1 5.9 19.1 13.5 0 C py 0.0 0.6 8.6 0.1 16.5 46.2 0 C dz2 32.2 0.0 0.0 0.0 0.0 0.0 0 C dxz 0.0 2.6 38.8 0.3 0.5 1.5 0 C dyz 0.0 14.9 0.3 26.4 0.6 0.4 0 C dx2y2 46.0 0.0 0.0 0.0 0.0 0.0 0 C dxy 0.0 24.2 2.5 14.9 0.9 0.1 0 C f0 0.0 2.1 0.2 1.3 2.9 0.5 0 C f+1 0.0 0.5 0.0 0.9 0.7 0.5 0 C f-1 0.0 0.1 1.3 0.0 0.6 1.7 0 C f+3 0.0 0.8 0.0 1.4 1.2 0.8 0 C f-3 0.0 0.1 2.1 0.0 1.0 2.9 1 H s 0.0 1.1 4.1 13.8 0.8 2.2 1 H pz 1.5 1.3 0.2 3.5 1.0 3.6 1 H px 0.4 0.1 0.6 4.3 4.6 0.0 1 H py 3.5 0.4 2.8 1.8 0.4 1.0 2 H s 0.0 7.8 10.7 0.5 1.0 5.0 2 H pz 1.5 3.0 1.9 0.1 0.9 1.2 2 H px 0.4 2.5 1.5 1.1 0.4 0.4 2 H py 3.5 0.5 4.4 0.1 4.6 0.2 3 H s 0.0 16.4 2.5 0.1 6.0 0.0 3 H pz 1.5 4.7 0.1 0.3 0.1 0.7 3 H px 0.4 4.0 0.2 0.8 0.3 1.8 3 H py 3.5 2.7 2.3 0.0 0.4 4.3 4 H s 0.0 0.0 8.0 11.0 0.3 0.9 4 H pz 1.5 0.5 1.5 3.1 4.8 0.0 4 H px 0.4 0.5 0.8 3.8 1.0 3.8 4 H py 3.5 0.1 3.8 1.1 0.8 2.1 24 25 26 27 28 29 1.52066 1.53849 1.53849 1.53849 1.54344 2.00317 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0 C s 0.0 0.0 0.0 0.0 85.0 0.7 0 C pz 30.9 0.0 0.0 0.0 0.0 0.0 0 C px 31.7 0.0 0.0 0.0 0.0 0.0 0 C py 1.6 0.0 0.0 0.0 0.0 0.0 0 C dyz 1.0 0.0 0.0 0.0 0.0 0.0 0 C dxy 1.0 0.0 0.0 0.0 0.0 0.0 0 C f0 3.1 0.0 0.0 0.0 0.0 0.0 0 C f+1 1.2 3.5 4.4 1.3 0.0 0.0 0 C f-1 0.1 3.0 0.0 6.1 0.0 0.0 0 C f+2 0.0 4.2 7.6 2.9 0.0 0.0 0 C f-2 0.0 0.0 0.0 0.0 7.1 24.7 0 C f+3 2.0 2.1 2.6 0.8 0.0 0.0 0 C f-3 0.1 1.8 0.0 3.7 0.0 0.0 1 H s 3.1 0.0 0.0 0.0 0.9 17.9 1 H pz 0.1 0.0 6.2 15.1 0.3 0.2 1 H px 0.2 0.0 4.5 16.8 0.3 0.2 1 H py 3.4 0.1 21.2 0.0 0.3 0.2 2 H s 0.0 0.0 0.0 0.0 0.9 17.9 2 H pz 2.7 0.0 6.2 15.1 0.3 0.2 2 H px 4.0 13.2 6.6 1.5 0.3 0.2 2 H py 0.1 14.2 0.0 7.1 0.3 0.2 3 H s 0.1 0.0 0.0 0.0 0.9 17.9 3 H pz 4.0 15.2 4.1 2.0 0.3 0.2 3 H px 2.7 0.0 4.5 16.8 0.3 0.2 3 H py 0.0 14.2 0.0 7.1 0.3 0.2 4 H s 4.9 0.0 0.0 0.0 0.9 17.9 4 H pz 0.0 15.2 4.1 2.0 0.3 0.2 4 H px 0.0 13.2 6.6 1.5 0.3 0.2 4 H py 1.9 0.1 21.2 0.0 0.3 0.2 30 31 32 33 34 35 2.03829 2.03829 2.03829 2.28431 2.28431 2.28431 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0 C pz 5.4 3.5 2.3 0.7 11.7 3.6 0 C px 2.9 7.7 0.6 0.0 3.8 12.2 0 C py 2.9 0.1 8.3 15.3 0.5 0.2 0 C dxz 3.5 0.1 10.0 2.4 0.1 0.0 0 C dyz 3.5 9.3 0.8 0.0 0.6 1.9 0 C dxy 6.5 4.3 2.8 0.1 1.8 0.6 0 C f0 9.0 5.9 3.9 0.5 8.7 2.6 0 C f+1 1.8 4.8 0.4 0.0 1.1 3.4 0 C f-1 1.8 0.0 5.2 4.3 0.1 0.1 0 C f+3 3.1 8.0 0.7 0.0 1.8 5.7 0 C f-3 3.0 0.1 8.6 7.1 0.2 0.1 1 H s 9.5 0.1 0.1 6.1 3.3 23.3 1 H pz 4.9 3.6 2.4 1.3 5.0 0.2 1 H px 2.6 7.6 0.7 0.3 3.4 2.8 1 H py 2.6 0.1 8.3 6.1 0.0 0.4 2 H s 0.3 5.6 3.8 15.0 14.8 2.9 2 H pz 5.5 3.2 2.1 0.0 3.3 3.2 2 H px 2.9 7.2 0.8 0.7 0.5 5.3 2 H py 2.8 0.1 7.9 4.8 1.7 0.0 3 H s 1.5 6.9 1.3 6.7 25.2 0.9 3 H pz 5.2 3.2 2.5 1.3 2.5 2.6 3 H px 3.1 7.2 0.6 0.2 0.2 6.1 3 H py 2.8 0.0 8.1 6.0 0.2 0.3 4 H s 1.6 0.4 7.8 15.8 0.4 16.5 4 H pz 5.2 3.6 2.0 0.0 6.1 0.4 4 H px 2.8 7.6 0.5 0.6 2.6 3.4 4 H py 3.1 0.0 7.8 4.7 0.4 1.4 36 37 38 39 40 41 2.48565 2.48565 2.64596 2.64596 2.64596 3.00744 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0 C pz 0.0 0.0 6.4 0.1 3.9 0.0 0 C px 0.0 0.0 3.4 0.8 6.2 0.0 0 C py 0.0 0.0 0.6 9.5 0.2 0.0 0 C dz2 10.5 16.8 0.0 0.0 0.0 61.0 0 C dxz 0.0 0.0 2.1 30.7 0.8 0.0 0 C dyz 0.0 0.0 11.0 2.5 20.1 0.0 0 C dx2y2 16.8 10.5 0.0 0.0 0.0 33.6 0 C dxy 0.0 0.0 20.5 0.4 12.7 0.0 0 C f0 0.0 0.0 0.3 0.0 0.2 0.0 0 C f-1 0.0 0.0 0.0 0.2 0.0 0.0 0 C f+3 0.0 0.0 0.1 0.0 0.2 0.0 0 C f-3 0.0 0.0 0.0 0.3 0.0 0.0 1 H s 0.0 0.0 1.0 6.2 7.4 0.0 1 H pz 4.7 7.5 0.2 6.6 2.2 0.6 1 H px 1.7 10.5 4.1 3.5 1.4 0.0 1 H py 11.9 0.3 0.3 0.4 8.4 0.8 2 H s 0.0 0.0 5.9 8.6 0.0 0.0 2 H pz 4.7 7.5 0.8 6.9 1.3 0.6 2 H px 1.7 10.5 1.6 5.4 2.0 0.0 2 H py 11.9 0.3 7.9 1.1 0.1 0.8 3 H s 0.0 0.0 12.5 1.6 0.5 0.0 3 H pz 4.7 7.5 3.7 2.0 3.3 0.6 3 H px 1.7 10.5 5.4 3.0 0.6 0.0 3 H py 11.9 0.3 8.6 0.3 0.1 0.8 4 H s 0.0 0.0 0.0 3.0 11.6 0.0 4 H pz 4.7 7.5 2.4 2.2 4.5 0.6 4 H px 1.7 10.5 1.0 4.7 3.3 0.0 4 H py 11.9 0.3 0.1 0.0 8.9 0.8 42 43 44 45 46 47 3.00744 3.09688 3.44353 3.44353 3.44353 3.58679 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0 C s 0.0 27.2 0.0 0.0 0.0 0.0 0 C pz 0.0 0.0 0.0 0.0 0.0 0.2 0 C px 0.0 0.0 0.0 0.0 0.0 0.9 0 C py 0.0 0.0 0.0 0.0 0.0 1.6 0 C dz2 33.6 0.0 0.0 0.0 0.0 0.0 0 C dxz 0.0 0.0 0.0 0.0 0.0 23.9 0 C dyz 0.0 0.0 0.0 0.0 0.0 12.9 0 C dx2y2 61.0 0.0 0.0 0.0 0.0 0.0 0 C dxy 0.0 0.0 0.0 0.0 0.0 3.4 0 C f0 0.0 0.0 0.0 0.0 0.0 2.8 0 C f+1 0.0 0.0 3.4 37.9 12.0 3.9 0 C f-1 0.0 0.0 34.4 0.4 18.5 7.2 0 C f+2 0.0 0.0 24.9 24.0 36.5 0.0 0 C f-2 0.0 11.8 0.0 0.0 0.0 0.0 0 C f+3 0.0 0.0 2.0 22.7 7.2 6.5 0 C f-3 0.0 0.0 20.6 0.3 11.1 12.1 1 H s 0.0 3.9 0.0 0.0 0.0 0.0 1 H pz 0.3 3.8 2.0 1.6 0.0 0.1 1 H px 0.9 3.8 3.3 0.4 0.0 0.4 1 H py 0.1 3.8 0.2 3.5 0.1 1.3 2 H s 0.0 3.9 0.0 0.0 0.0 0.4 2 H pz 0.3 3.8 2.0 1.6 0.0 0.1 2 H px 0.9 3.8 0.1 0.7 2.8 2.1 2 H py 0.1 3.8 1.2 0.2 2.3 0.1 3 H s 0.0 3.9 0.0 0.0 0.0 1.8 3 H pz 0.3 3.8 0.6 1.0 2.1 3.7 3 H px 0.9 3.8 3.3 0.4 0.0 0.7 3 H py 0.1 3.8 1.2 0.2 2.3 0.3 4 H s 0.0 3.9 0.0 0.0 0.0 4.4 4 H pz 0.3 3.8 0.6 1.0 2.1 4.2 4 H px 0.9 3.8 0.1 0.7 2.8 2.9 4 H py 0.1 3.8 0.2 3.5 0.1 2.1 48 49 50 51 52 53 3.58679 3.58679 4.30388 4.30388 4.30388 4.60582 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0 C s 0.0 0.0 0.0 0.0 0.0 22.7 0 C pz 1.6 0.9 5.1 4.7 2.4 0.0 0 C px 1.1 0.8 6.4 1.2 4.7 0.0 0 C py 0.1 1.0 0.7 6.4 5.1 0.0 0 C dxz 1.1 15.2 1.7 14.4 11.6 0.0 0 C dyz 15.6 11.8 14.5 2.6 10.6 0.0 0 C dxy 23.6 13.3 11.5 10.7 5.5 0.0 0 C f0 19.0 10.7 10.4 9.6 5.0 0.0 0 C f+1 4.7 3.6 4.9 0.9 3.6 0.0 0 C f-1 0.3 4.6 0.6 4.9 3.9 0.0 0 C f-2 0.0 0.0 0.0 0.0 0.0 47.5 0 C f+3 7.9 5.9 8.2 1.5 6.0 0.0 0 C f-3 0.6 7.7 1.0 8.1 6.5 0.0 1 H s 0.0 4.9 0.2 0.2 17.0 6.8 1 H pz 1.0 3.4 0.4 0.4 2.2 0.2 1 H px 0.6 3.5 0.2 0.1 2.6 0.2 1 H py 0.0 3.2 0.1 0.2 2.7 0.2 2 H s 4.0 0.6 7.3 6.2 3.9 6.8 2 H pz 1.8 2.6 1.5 1.4 0.0 0.2 2 H px 2.3 0.0 1.7 0.2 1.0 0.2 2 H py 4.4 0.0 0.3 1.6 1.1 0.2 3 H s 2.4 0.7 15.1 1.0 1.3 6.8 3 H pz 0.7 0.1 2.5 0.0 0.4 0.2 3 H px 1.0 2.8 2.7 0.3 0.0 0.2 3 H py 4.1 0.0 1.6 0.7 0.7 0.2 4 H s 0.2 0.4 0.6 15.8 1.0 6.8 4 H pz 0.3 0.0 0.1 2.5 0.4 0.2 4 H px 1.6 0.0 0.6 1.8 0.6 0.2 4 H py 0.1 2.4 0.2 2.7 0.0 0.2 54 22.21178 0.00000 -------- 0 C s 98.7 0 C f-2 0.1 1 H s 0.2 2 H s 0.2 3 H s 0.2 4 H s 0.2 ***************************** * 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 C 6.4558 6.0000 -0.4558 3.9158 3.9158 -0.0000 1 H 0.8860 1.0000 0.1140 0.9793 0.9793 -0.0000 2 H 0.8860 1.0000 0.1140 0.9793 0.9793 -0.0000 3 H 0.8860 1.0000 0.1140 0.9793 0.9793 0.0000 4 H 0.8860 1.0000 0.1140 0.9793 0.9793 -0.0000 Mayer bond orders larger than 0.100000 B( 0-C , 1-H ) : 0.9789 B( 0-C , 2-H ) : 0.9789 B( 0-C , 3-H ) : 0.9789 B( 0-C , 4-H ) : 0.9789 ------- TIMINGS ------- Total SCF time: 0 days 0 hours 0 min 0 sec Total time .... 0.798 sec Sum of individual times .... 0.720 sec ( 90.3%) Fock matrix formation .... 0.639 sec ( 80.2%) Split-RI-J .... 0.018 sec ( 2.9% of F) XC integration .... 0.648 sec (101.3% of F) Basis function eval. .... 0.083 sec ( 12.8% of XC) Density eval. .... 0.174 sec ( 26.9% of XC) XC-Functional eval. .... 0.231 sec ( 35.6% of XC) XC-Potential eval. .... 0.117 sec ( 18.1% of XC) Diagonalization .... 0.000 sec ( 0.1%) Density matrix formation .... 0.000 sec ( 0.0%) Population analysis .... 0.004 sec ( 0.5%) Initial guess .... 0.001 sec ( 0.1%) Orbital Transformation .... 0.000 sec ( 0.0%) Orbital Orthonormalization .... 0.000 sec ( 0.1%) DIIS solution .... 0.000 sec ( 0.0%) SOSCF solution .... 0.001 sec ( 0.1%) Grid generation .... 0.075 sec ( 9.4%) Maximum memory used throughout the entire SCF-calculation: 10.6 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V2.5 ------------------------------------------------------------------------------- The R2SCAN3C composite method is recognized Using three-body term ABC Active option DFTDOPT ... 5 Starting D4 ------------------------- ---------------- Dispersion correction -0.000297532 ------------------------- ---------------- NOTIFICATION: Different basis set in ORCA and otool_gcp: ORCA: 55 gCP: 39 If you are NOT using ECPs, check your basis set inputs! ------------------ ----------------- gCP correction 0.002920626 ------------------ ----------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -40.497131954554 ------------------------- -------------------- *** OPTIMIZATION RUN DONE *** *************************************** * ORCA property calculations * *************************************** --------------------- Active property flags --------------------- (+) Dipole Moment ------------------------------------------------------------------------------ ORCA ELECTRIC PROPERTIES CALCULATION ------------------------------------------------------------------------------ Dipole Moment Calculation ... on Quadrupole Moment Calculation ... off Polarizability Calculation ... off GBWName ... orca.gbw Electron density ... orca.scfp SHARK General Contraction Test: Segmented basis detected -> Pre-screening matrix found on disk - Trying to read with NShells=27 -> Passing Pre-screening matrix on to SHARK ...ok -> Leaving CheckPreScreeningMatrix ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 5 Number of basis functions ... 55 Number of shells ... 27 Maximum angular momentum ... 3 Integral batch strategy ... SHARK/LIBINT Hybrid RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) Printlevel ... 2 Contraction scheme used ... SEGMENTED contraction Coulomb Range Separation ... NOT USED Exchange Range Separation ... NOT USED Finite Nucleus Model ... NOT USED Auxiliary Coulomb fitting basis ... AVAILABLE # of basis functions in Aux-J ... 74 # of shells in Aux-J ... 32 Maximum angular momentum in Aux-J ... 2 Auxiliary J/K fitting basis ... NOT available Auxiliary Correlation fitting basis ... NOT available Auxiliary 'external' fitting basis ... NOT available Integral threshold ... 2.500000e-11 Primitive cut-off ... 2.500000e-12 Primitive pair pre-selection threshold ... 2.500000e-12 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: 5.271959 5.271959 5.271959 Rotational constants in MHz : 158049.358228 158049.358168 158049.357838 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 ... 6.021 sec (= 0.100 min) GTO integral calculation ... 0.404 sec (= 0.007 min) 6.7 % SCF iterations ... 4.480 sec (= 0.075 min) 74.4 % SCF Gradient evaluation ... 1.059 sec (= 0.018 min) 17.6 % Geometry relaxation ... 0.078 sec (= 0.001 min) 1.3 % ****ORCA TERMINATED NORMALLY**** TOTAL RUN TIME: 0 days 0 hours 0 minutes 6 seconds 353 msec