From cbe040c1d7db69aaa41cc5f1ce61f33510791d41 Mon Sep 17 00:00:00 2001 From: oliver-s-lee Date: Wed, 2 Oct 2024 12:07:27 +0100 Subject: [PATCH 1/2] Added regression files for Orca optimised excited states --- ORCA/ORCA5.0/Benzene_opt_etsyms.log | 5513 +++++++++++++++++++++++++++ regressionfiles.yaml | 1 + 2 files changed, 5514 insertions(+) create mode 100644 ORCA/ORCA5.0/Benzene_opt_etsyms.log diff --git a/ORCA/ORCA5.0/Benzene_opt_etsyms.log b/ORCA/ORCA5.0/Benzene_opt_etsyms.log new file mode 100644 index 0000000..0ad2752 --- /dev/null +++ b/ORCA/ORCA5.0/Benzene_opt_etsyms.log @@ -0,0 +1,5513 @@ + + ***************** + * 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 5.0.3 - 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 Haswell SINGLE_THREADED + Core in use : Haswell + Copyright (c) 2011-2014, The OpenBLAS Project + + +================================================================================ + +----- Orbital basis set information ----- +Your calculation utilizes the basis: 6-31G** + H-He, Li-Ne : W. J. Hehre, R. Ditchfield and J.A. Pople, J. Chem. Phys. 56, 2257 (1972). + Note: He and Ne are unpublished basis sets taken from the Gaussian program. + Note: Li and B from J. D. Dill and J. A. Pople, J. Chem. Phys. 62, 2921 (1975). + Na - Ar : M. M. Francl, W. J. Pietro, W. J. Hehre, J. S. Binkley, M. S. Gordon, + D. J. DeFrees and J. A. Pople, J. Chem. Phys. 77, 3654 (1982). + K - Zn : V. A. Rassolov, J. A. Pople, M. A. Ratner, and T. L. Windus, J. Chem. Phys. 109, 1223 (1998). + +================================================================================ + WARNINGS + Please study these warnings very carefully! +================================================================================ + +INFO : Checking CIS options ... + +WARNING: (CIS/TDDFT): Analytic excited state gradients requested + ===> : turning on equilibrium dielectric conditions. + +WARNING: Geometry Optimization + ===> : Switching off AutoStart + For restart on a previous wavefunction, please use MOREAD + +WARNING: CIS/ROCIS methods need fully converged wavefunctions + ===> : Setting SCFConvForced true + You can overwrite this default with %scf ConvForced false + + +INFO : the flag for use of the SHARK integral package has been found! + +================================================================================ + INPUT FILE +================================================================================ +NAME = Benzene.inp +| 1> ! PBE0 NOCOSX NORI 6-31G** TightSCF OPT CPCM +| 2> %Pal NProcs 16 end +| 3> %MaxCore 2000 +| 4> %SCF +| 5> AutoTRAH True +| 6> CNVDamp False +| 7> CNVZerner False +| 8> end +| 9> %cis +| 10> NRoots 10 +| 11> Triplets false +| 12> TDA true +| 13> IRoot 1 +| 14> DoSOC false +| 15> DoNTO True +| 16> end +| 17> %cpcm +| 18> epsilon 2.3741 +| 19> refrac 1.497 +| 20> fepstype CPCM +| 21> end +| 22> *xyz 0 1 +| 23> C 1.38175700 -0.22169400 0.00550500 +| 24> C 0.50610300 -1.30613000 -0.00879600 +| 25> C -0.87083100 -1.08979300 -0.01383600 +| 26> C -1.37221100 0.21073900 -0.00450100 +| 27> C -0.49656000 1.29512600 0.00983900 +| 28> C 0.88041100 1.07880700 0.01479200 +| 29> H 2.45525100 -0.39028200 0.00941600 +| 30> H 0.89692800 -2.32005100 -0.01597600 +| 31> H -1.55361700 -1.93508900 -0.02508900 +| 32> H -2.44572000 0.37922800 -0.00839700 +| 33> H -0.88733900 2.30906500 0.01719600 +| 34> H 1.56317800 1.92411700 0.02585500 +| 35> * +| 36> +| 37> +| 38> ****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 .... 24 +The number of degrees of freedom .... 30 + + ----------------------------------------------------------------- + Redundant Internal Coordinates + + + ----------------------------------------------------------------- + Definition Initial Value Approx d2E/dq + ----------------------------------------------------------------- + 1. B(C 1,C 0) 1.3939 0.615894 + 2. B(C 2,C 1) 1.3938 0.616057 + 3. B(C 3,C 2) 1.3939 0.615994 + 4. B(C 4,C 3) 1.3939 0.615983 + 5. B(C 5,C 4) 1.3939 0.615981 + 6. B(C 5,C 0) 1.3938 0.616088 + 7. B(H 6,C 0) 1.0867 0.364548 + 8. B(H 7,C 1) 1.0867 0.364545 + 9. B(H 8,C 2) 1.0867 0.364534 + 10. B(H 9,C 3) 1.0867 0.364548 + 11. B(H 10,C 4) 1.0867 0.364543 + 12. B(H 11,C 5) 1.0867 0.364538 + 13. A(C 1,C 0,C 5) 120.0003 0.433054 + 14. A(C 1,C 0,H 6) 119.9953 0.353245 + 15. A(C 5,C 0,H 6) 120.0044 0.353264 + 16. A(C 2,C 1,H 7) 120.0061 0.353261 + 17. A(C 0,C 1,C 2) 119.9914 0.433050 + 18. A(C 0,C 1,H 7) 120.0024 0.353245 + 19. A(C 3,C 2,H 8) 119.9900 0.353253 + 20. A(C 1,C 2,H 8) 120.0009 0.353259 + 21. A(C 1,C 2,C 3) 120.0091 0.433063 + 22. A(C 4,C 3,H 9) 120.0017 0.353254 + 23. A(C 2,C 3,H 9) 120.0000 0.353255 + 24. A(C 2,C 3,C 4) 119.9983 0.433054 + 25. A(C 3,C 4,H 10) 120.0040 0.353253 + 26. A(C 3,C 4,C 5) 119.9935 0.433052 + 27. A(C 5,C 4,H 10) 120.0025 0.353253 + 28. A(C 0,C 5,C 4) 120.0073 0.433065 + 29. A(C 4,C 5,H 11) 120.0006 0.353252 + 30. A(C 0,C 5,H 11) 119.9921 0.353263 + 31. D(H 7,C 1,C 0,C 5) -179.9963 0.026227 + 32. D(H 7,C 1,C 0,H 6) 0.0035 0.026227 + 33. D(C 2,C 1,C 0,H 6) -179.9988 0.026227 + 34. D(C 2,C 1,C 0,C 5) 0.0014 0.026227 + 35. D(H 8,C 2,C 1,C 0) 179.9936 0.026242 + 36. D(C 3,C 2,C 1,C 0) -0.0036 0.026242 + 37. D(C 3,C 2,C 1,H 7) 179.9940 0.026242 + 38. D(H 8,C 2,C 1,H 7) -0.0087 0.026242 + 39. D(H 9,C 3,C 2,H 8) 0.0048 0.026236 + 40. D(H 9,C 3,C 2,C 1) -179.9979 0.026236 + 41. D(C 4,C 3,C 2,H 8) -179.9955 0.026236 + 42. D(C 4,C 3,C 2,C 1) 0.0018 0.026236 + 43. D(H 10,C 4,C 3,C 2) -179.9952 0.026235 + 44. D(C 5,C 4,C 3,H 9) -179.9980 0.026235 + 45. D(C 5,C 4,C 3,C 2) 0.0024 0.026235 + 46. D(H 10,C 4,C 3,H 9) 0.0044 0.026235 + 47. D(H 11,C 5,C 4,H 10) -0.0095 0.026235 + 48. D(C 0,C 5,C 4,H 10) 179.9929 0.026235 + 49. D(C 0,C 5,C 4,C 3) -0.0047 0.026235 + 50. D(H 11,C 5,C 0,H 6) 0.0054 0.026245 + 51. D(H 11,C 5,C 0,C 1) -179.9948 0.026245 + 52. D(H 11,C 5,C 4,C 3) 179.9929 0.026235 + 53. D(C 4,C 5,C 0,H 6) -179.9970 0.026245 + 54. D(C 4,C 5,C 0,C 1) 0.0028 0.026245 + ----------------------------------------------------------------- + +Number of atoms .... 12 +Number of degrees of freedom .... 54 + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 1 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 1.381757 -0.221694 0.005505 + C 0.506103 -1.306130 -0.008796 + C -0.870831 -1.089793 -0.013836 + C -1.372211 0.210739 -0.004501 + C -0.496560 1.295126 0.009839 + C 0.880411 1.078807 0.014792 + H 2.455251 -0.390282 0.009416 + H 0.896928 -2.320051 -0.015976 + H -1.553617 -1.935089 -0.025089 + H -2.445720 0.379228 -0.008397 + H -0.887339 2.309065 0.017196 + H 1.563178 1.924117 0.025855 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 2.611142 -0.418941 0.010403 + 1 C 6.0000 0 12.011 0.956396 -2.468228 -0.016622 + 2 C 6.0000 0 12.011 -1.645632 -2.059410 -0.026146 + 3 C 6.0000 0 12.011 -2.593103 0.398239 -0.008506 + 4 C 6.0000 0 12.011 -0.938362 2.447433 0.018593 + 5 C 6.0000 0 12.011 1.663736 2.038650 0.027953 + 6 H 1.0000 0 1.008 4.639752 -0.737526 0.017794 + 7 H 1.0000 0 1.008 1.694948 -4.384261 -0.030190 + 8 H 1.0000 0 1.008 -2.935911 -3.656788 -0.047411 + 9 H 1.0000 0 1.008 -4.621741 0.716637 -0.015868 + 10 H 1.0000 0 1.008 -1.676828 4.363500 0.032496 + 11 H 1.0000 0 1.008 2.953978 3.636054 0.048859 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.393906698604 0.00000000 0.00000000 + C 2 1 0 1.393834401758 119.99144152 0.00000000 + C 3 2 1 1.393862450046 120.00907888 0.00000000 + C 4 3 2 1.393867093797 119.99831299 0.00000000 + C 1 2 3 1.393820975264 120.00030949 0.00000000 + H 1 2 3 1.086658445741 119.99528752 180.00115599 + H 2 1 3 1.086660723163 120.00243769 180.00232994 + H 3 2 1 1.086668615274 120.00092265 179.99363913 + H 4 3 2 1.086657855545 119.99996152 180.00212928 + H 5 4 3 1.086662159096 120.00395021 180.00478164 + H 6 1 2 1.086665616626 119.99205364 180.00520753 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.634101916600 0.00000000 0.00000000 + C 2 1 0 2.633965295361 119.99144152 0.00000000 + C 3 2 1 2.634018298944 120.00907888 0.00000000 + C 4 3 2 2.634027074361 119.99831299 0.00000000 + C 1 2 3 2.633939922964 120.00030949 0.00000000 + H 1 2 3 2.053486863564 119.99528752 180.00115599 + H 2 1 3 2.053491167268 120.00243769 180.00232994 + H 3 2 1 2.053506081195 120.00092265 179.99363913 + H 4 3 2 2.053485748255 119.99996152 180.00212928 + H 5 4 3 2.053493880787 120.00395021 180.00478164 + H 6 1 2 2.053500414573 119.99205364 180.00520753 + +--------------------- +BASIS SET INFORMATION +--------------------- +There are 2 groups of distinct atoms + + Group 1 Type C : 10s4p1d contracted to 3s2p1d pattern {631/31/1} + Group 2 Type H : 4s1p contracted to 2s1p pattern {31/1} + +Atom 0C basis set group => 1 +Atom 1C basis set group => 1 +Atom 2C basis set group => 1 +Atom 3C basis set group => 1 +Atom 4C basis set group => 1 +Atom 5C basis set group => 1 +Atom 6H basis set group => 2 +Atom 7H basis set group => 2 +Atom 8H basis set group => 2 +Atom 9H basis set group => 2 +Atom 10H basis set group => 2 +Atom 11H basis set group => 2 +-------------------------------------------------------------------------- +WARNING: There was an error initializing an OpenFabrics device. + + Local host: kennedy74 + Local device: mlx5_0 +-------------------------------------------------------------------------- + + + ************************************************************ + * Program running with 16 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA GTO INTEGRAL CALCULATION +------------------------------------------------------------------------------ +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021 +------------------------------------------------------------------------------ + + +Reading SHARK input file Benzene.SHARKINP.tmp ... ok +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 12 +Number of basis functions ... 114 +Number of shells ... 54 +Maximum angular momentum ... 2 +Integral batch strategy ... SHARK/LIBINT Hybrid +RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) +Printlevel ... 1 +Contraction scheme used ... SEGMENTED contraction +Coulomb Range Separation ... NOT USED +Exchange Range Separation ... NOT USED +Finite Nucleus Model ... NOT USED +Auxiliary Coulomb fitting basis ... NOT available +Auxiliary J/K fitting basis ... NOT available +Auxiliary Correlation fitting basis ... NOT available +Auxiliary 'external' fitting basis ... NOT available +Integral threshold ... 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 = 54 +Organizing shell pair data ... done ( 0.0 sec) +Shell pair information +Total number of shell pairs ... 1485 +Shell pairs after pre-screening ... 1434 +Total number of primitive shell pairs ... 7404 +Primitive shell pairs kept ... 5313 + la=0 lb=0: 447 shell pairs + la=1 lb=0: 516 shell pairs + la=1 lb=1: 162 shell pairs + la=2 lb=0: 180 shell pairs + la=2 lb=1: 108 shell pairs + la=2 lb=2: 21 shell pairs + +Calculating one electron integrals ... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 203.537734910110 Eh + +SHARK setup successfully completed in 0.2 seconds + +Maximum memory used throughout the entire GTOINT-calculation: 9.1 MB +[kennedy74:45585] 15 more processes have sent help message help-mpi-btl-openib.txt / error in device init +[kennedy74:45585] Set MCA parameter "orte_base_help_aggregate" to 0 to see all help / error messages +-------------------------------------------------------------------------- +WARNING: There was an error initializing an OpenFabrics device. + + Local host: kennedy74 + Local device: mlx5_0 +-------------------------------------------------------------------------- + + + ************************************************************ + * Program running with 16 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + ORCA SCF +------------------------------------------------------------------------------- + +------------ +SCF SETTINGS +------------ +Hamiltonian: + Density Functional Method .... DFT(GTOs) + Exchange Functional Exchange .... PBE + PBE kappa parameter XKappa .... 0.804000 + PBE mue parameter XMuePBE .... 0.219520 + Correlation Functional Correlation .... PBE + PBE beta parameter CBetaPBE .... 0.066725 + LDA part of GGA corr. LDAOpt .... PW91-LDA + Gradients option PostSCFGGA .... off + Hybrid DFT is turned on + Fraction HF Exchange ScalHFX .... 0.250000 + Scaling of DF-GGA-X ScalDFX .... 0.750000 + Scaling of DF-GGA-C ScalDFC .... 1.000000 + Scaling of DF-LDA-C ScalLDAC .... 1.000000 + Perturbative correction .... 0.000000 + Density functional embedding theory .... OFF + NL short-range parameter .... 6.900000 + + +General Settings: + Integral files IntName .... Benzene + Hartree-Fock type HFTyp .... RHF + Total Charge Charge .... 0 + Multiplicity Mult .... 1 + Number of Electrons NEL .... 42 + Basis Dimension Dim .... 114 + Nuclear Repulsion ENuc .... 203.5377349101 Eh + +Convergence Acceleration: + DIIS CNVDIIS .... on + Start iteration DIISMaxIt .... 12 + 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 + SOSCF CNVSOSCF .... on + Start iteration SOSCFMaxIt .... 150 + Startup grad/error SOSCFStart .... 0.003300 + Level Shifting CNVShift .... on + Level shift para. LevelShift .... 0.2500 + Turn off err/grad. ShiftErr .... 0.0010 + Zerner damping CNVZerner .... off + Static damping CNVDamp .... off + 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 .... 1 + 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 ... 5.216e-04 +Time for diagonalization ... 0.002 sec +Threshold for overlap eigenvalues ... 1.000e-08 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.046 sec +Total time needed ... 0.049 sec + +Time for model grid setup = 0.065 sec + +------------------------------ +INITIAL GUESS: MODEL POTENTIAL +------------------------------ +Loading Hartree-Fock densities ... done +Calculating cut-offs ... done +Initializing the effective Hamiltonian ... done +Setting up the integral package (SHARK) ... done +Starting the Coulomb interaction ... done ( 0.0 sec) +Reading the grid ... done +Mapping shells ... done +Starting the XC term evaluation ... done ( 0.0 sec) + promolecular density results + # of electrons = 41.997117807 + EX = -32.425732623 + EC = -1.368443408 + EX+EC = -33.794176031 +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 ( 0.2 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 ... 55556 +Total number of batches ... 874 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4630 +Time for grid setup = 0.257 sec + + +-------------------- +CPCM SOLVATION MODEL +-------------------- +CPCM parameters: + Epsilon ... 2.3741 + Refrac ... 1.4970 + Rsolv ... 1.3000 + Surface type ... GAUSSIAN VDW + Epsilon function type ... CPCM +Radii: + Radius for C used is 3.8550 Bohr (= 2.0400 Ang.) + Radius for H used is 2.4944 Bohr (= 1.3200 Ang.) +Calculating surface ... done! ( 0.0s) +GEPOL surface points ... 698 +GEPOL Volume ... 757.4939 +GEPOL Surface-area ... 440.9743 +Calculating surface distance matrix ... done! ( 0.0s) +Performing Cholesky decomposition & store ... done! ( 0.0s) +Overall time for CPCM initialization ... 0.0s +-------------- +SCF ITERATIONS +-------------- +ITER Energy Delta-E Max-DP RMS-DP [F,P] + *** Starting incremental Fock matrix formation *** + 0 -231.8462689877 0.000000000000 0.12098983 0.00670110 0.1102844 + 1 -231.9465637861 -0.100294798355 0.05389622 0.00286242 0.0637337 + ***Turning on DIIS*** + 2 -231.9656993119 -0.019135525804 0.02748761 0.00145136 0.0316455 +[kennedy74:45687] 15 more processes have sent help message help-mpi-btl-openib.txt / error in device init +[kennedy74:45687] Set MCA parameter "orte_base_help_aggregate" to 0 to see all help / error messages + 3 -231.9708104215 -0.005111109674 0.00715454 0.00038671 0.0164298 + 4 -231.9727068328 -0.001896411235 0.00173079 0.00011964 0.0035694 + *** Initiating the SOSCF procedure *** + *** Shutting down DIIS *** + *** Re-Reading the Fockian *** + *** Removing any level shift *** +ITER Energy Delta-E Grad Rot Max-DP RMS-DP + 5 -231.97279439 -0.0000875618 0.000281 0.000281 0.000792 0.000044 + *** Restarting incremental Fock matrix formation *** + 6 -231.97279675 -0.0000023527 0.000046 0.000049 0.000057 0.000004 + 7 -231.97279675 -0.0000000049 0.000037 0.000031 0.000033 0.000002 + ***Gradient check signals convergence*** + ***Rediagonalizing the Fockian in SOSCF/NRSCF*** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 8 CYCLES * + ***************************************************** + + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -231.97279678 Eh -6312.30071 eV + +Components: +Nuclear Repulsion : 203.53773491 Eh 5538.54334 eV +Electronic Energy : -435.51053169 Eh -11850.84405 eV +One Electron Energy: -714.55075540 Eh -19443.91456 eV +Two Electron Energy: 279.04022371 Eh 7593.07051 eV +CPCM Dielectric : -0.00274472 Eh -0.07469 eV + +Virial components: +Potential Energy : -462.51199804 Eh -12585.59131 eV +Kinetic Energy : 230.53920126 Eh 6273.29059 eV +Virial Ratio : 2.00621845 + + +DFT components: +N(Alpha) : 20.999980146806 electrons +N(Beta) : 20.999980146806 electrons +N(Total) : 41.999960293612 electrons +E(X) : -24.835330204957 Eh +E(C) : -1.382487635145 Eh +E(XC) : -26.217817840102 Eh +DFET-embed. en. : 0.000000000000 Eh +CPCM Solvation Model Properties: +Surface-charge : -0.01594599 +Charge-correction : -0.00000947 Eh -0.00026 eV +Free-energy (cav+disp) : This term is not implemented in the current solvation scheme + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -2.5407e-08 Tolerance : 1.0000e-08 + Last MAX-Density change ... 4.0578e-06 Tolerance : 1.0000e-07 + Last RMS-Density change ... 1.5063e-07 Tolerance : 5.0000e-09 + Last Orbital Gradient ... 1.2885e-06 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 2.5473e-06 Tolerance : 1.0000e-05 + + **** THE GBW FILE WAS UPDATED (Benzene.gbw) **** + **** DENSITY Benzene.scfp WAS UPDATED **** + **** ENERGY FILE WAS UPDATED (Benzene.en.tmp) **** + **** THE GBW FILE WAS UPDATED (Benzene.gbw) **** + **** DENSITY Benzene.scfp WAS UPDATED **** +---------------- +ORBITAL ENERGIES +---------------- + + NO OCC E(Eh) E(eV) + 0 2.0000 -10.231778 -278.4208 + 1 2.0000 -10.231550 -278.4146 + 2 2.0000 -10.231542 -278.4144 + 3 2.0000 -10.231031 -278.4005 + 4 2.0000 -10.231023 -278.4003 + 5 2.0000 -10.230788 -278.3939 + 6 2.0000 -0.874806 -23.8047 + 7 2.0000 -0.763609 -20.7788 + 8 2.0000 -0.763601 -20.7786 + 9 2.0000 -0.615385 -16.7455 + 10 2.0000 -0.615368 -16.7450 + 11 2.0000 -0.533226 -14.5098 + 12 2.0000 -0.468984 -12.7617 + 13 2.0000 -0.453486 -12.3400 + 14 2.0000 -0.427422 -11.6308 + 15 2.0000 -0.427393 -11.6300 + 16 2.0000 -0.377460 -10.2712 + 17 2.0000 -0.347739 -9.4625 + 18 2.0000 -0.347696 -9.4613 + 19 2.0000 -0.259726 -7.0675 + 20 2.0000 -0.259726 -7.0675 + 21 0.0000 0.006411 0.1745 + 22 0.0000 0.006431 0.1750 + 23 0.0000 0.105654 2.8750 + 24 0.0000 0.162889 4.4324 + 25 0.0000 0.162896 4.4326 + 26 0.0000 0.171850 4.6763 + 27 0.0000 0.199474 5.4280 + 28 0.0000 0.199477 5.4280 + 29 0.0000 0.210841 5.7373 + 30 0.0000 0.312237 8.4964 + 31 0.0000 0.312248 8.4967 + 32 0.0000 0.328464 8.9379 + 33 0.0000 0.328503 8.9390 + 34 0.0000 0.480880 13.0854 + 35 0.0000 0.543316 14.7844 + 36 0.0000 0.561373 15.2757 + 37 0.0000 0.566469 15.4144 + 38 0.0000 0.577174 15.7057 + 39 0.0000 0.612322 16.6621 + 40 0.0000 0.619138 16.8476 + 41 0.0000 0.619145 16.8478 + 42 0.0000 0.624035 16.9809 + 43 0.0000 0.624046 16.9812 + 44 0.0000 0.648525 17.6473 + 45 0.0000 0.648532 17.6475 + 46 0.0000 0.687412 18.7054 + 47 0.0000 0.687421 18.7057 + 48 0.0000 0.764311 20.7980 + 49 0.0000 0.845323 23.0024 + 50 0.0000 0.845330 23.0026 + 51 0.0000 0.855728 23.2855 + 52 0.0000 0.866957 23.5911 + 53 0.0000 0.866987 23.5919 + 54 0.0000 0.947592 25.7853 + 55 0.0000 0.960041 26.1240 + 56 0.0000 0.960093 26.1255 + 57 0.0000 0.988038 26.8859 + 58 0.0000 1.097845 29.8739 + 59 0.0000 1.097859 29.8743 + 60 0.0000 1.146406 31.1953 + 61 0.0000 1.146467 31.1970 + 62 0.0000 1.226257 33.3681 + 63 0.0000 1.265028 34.4232 + 64 0.0000 1.303938 35.4819 + 65 0.0000 1.412607 38.4390 + 66 0.0000 1.412648 38.4401 + 67 0.0000 1.434695 39.0400 + 68 0.0000 1.434742 39.0413 + 69 0.0000 1.449746 39.4496 + 70 0.0000 1.449817 39.4515 + 71 0.0000 1.765423 48.0396 + 72 0.0000 1.772810 48.2406 + 73 0.0000 1.828602 49.7588 + 74 0.0000 1.911371 52.0110 + 75 0.0000 1.940683 52.8087 + 76 0.0000 1.940739 52.8102 + 77 0.0000 1.988913 54.1211 + 78 0.0000 1.988915 54.1211 + 79 0.0000 1.988927 54.1215 + 80 0.0000 1.988949 54.1220 + 81 0.0000 2.036715 55.4218 + 82 0.0000 2.090900 56.8963 + 83 0.0000 2.090982 56.8985 + 84 0.0000 2.308398 62.8147 + 85 0.0000 2.308489 62.8172 + 86 0.0000 2.375160 64.6314 + 87 0.0000 2.375228 64.6332 + 88 0.0000 2.379808 64.7579 + 89 0.0000 2.426052 66.0162 + 90 0.0000 2.426877 66.0387 + 91 0.0000 2.426912 66.0396 + 92 0.0000 2.462104 66.9973 + 93 0.0000 2.462133 66.9980 + 94 0.0000 2.511448 68.3400 + 95 0.0000 2.511497 68.3413 + 96 0.0000 2.545373 69.2631 + 97 0.0000 2.613106 71.1062 + 98 0.0000 2.613125 71.1067 + 99 0.0000 2.613757 71.1239 + 100 0.0000 2.671803 72.7035 + 101 0.0000 2.786245 75.8176 + 102 0.0000 2.833480 77.1029 + 103 0.0000 2.833529 77.1043 + 104 0.0000 3.073122 83.6239 + 105 0.0000 3.073211 83.6263 + 106 0.0000 3.214042 87.4585 + 107 0.0000 3.261934 88.7617 + 108 0.0000 3.275412 89.1285 + 109 0.0000 3.275438 89.1292 + 110 0.0000 3.416970 92.9805 + 111 0.0000 3.548191 96.5512 + 112 0.0000 3.548239 96.5525 + 113 0.0000 4.013976 109.2258 + + ******************************** + * MULLIKEN POPULATION ANALYSIS * + ******************************** + +----------------------- +MULLIKEN ATOMIC CHARGES +----------------------- + 0 C : -0.139891 + 1 C : -0.139788 + 2 C : -0.139845 + 3 C : -0.139877 + 4 C : -0.139804 + 5 C : -0.139830 + 6 H : 0.139831 + 7 H : 0.139850 + 8 H : 0.139832 + 9 H : 0.139836 + 10 H : 0.139847 + 11 H : 0.139837 +Sum of atomic charges: -0.0000000 + +-------------------------------- +MULLIKEN REDUCED ORBITAL CHARGES +-------------------------------- + 0 C s : 3.183910 s : 3.183910 + pz : 0.988679 p : 2.921055 + px : 1.008068 + py : 0.924308 + dz2 : 0.002848 d : 0.034925 + dxz : 0.002331 + dyz : 0.006274 + dx2y2 : 0.013065 + dxy : 0.010406 + 1 C s : 3.183894 s : 3.183894 + pz : 0.988650 p : 2.920970 + px : 0.933544 + py : 0.998776 + dz2 : 0.002848 d : 0.034925 + dxz : 0.005838 + dyz : 0.002767 + dx2y2 : 0.011897 + dxy : 0.011574 + 2 C s : 3.183913 s : 3.183913 + pz : 0.988699 p : 2.921006 + px : 0.956862 + py : 0.975445 + dz2 : 0.002847 d : 0.034925 + dxz : 0.004740 + dyz : 0.003867 + dx2y2 : 0.010242 + dxy : 0.013229 + 3 C s : 3.183903 s : 3.183903 + pz : 0.988685 p : 2.921048 + px : 1.008055 + py : 0.924309 + dz2 : 0.002848 d : 0.034925 + dxz : 0.002331 + dyz : 0.006274 + dx2y2 : 0.013066 + dxy : 0.010406 + 4 C s : 3.183902 s : 3.183902 + pz : 0.988647 p : 2.920977 + px : 0.933538 + py : 0.998792 + dz2 : 0.002848 d : 0.034925 + dxz : 0.005838 + dyz : 0.002768 + dx2y2 : 0.011898 + dxy : 0.011573 + 5 C s : 3.183903 s : 3.183903 + pz : 0.988706 p : 2.921001 + px : 0.956851 + py : 0.975444 + dz2 : 0.002847 d : 0.034926 + dxz : 0.004739 + dyz : 0.003867 + dx2y2 : 0.010243 + dxy : 0.013229 + 6 H s : 0.847806 s : 0.847806 + pz : 0.002715 p : 0.012363 + px : 0.007606 + py : 0.002041 + 7 H s : 0.847787 s : 0.847787 + pz : 0.002715 p : 0.012363 + px : 0.002657 + py : 0.006991 + 8 H s : 0.847805 s : 0.847805 + pz : 0.002716 p : 0.012363 + px : 0.004209 + py : 0.005438 + 9 H s : 0.847801 s : 0.847801 + pz : 0.002715 p : 0.012363 + px : 0.007606 + py : 0.002041 + 10 H s : 0.847790 s : 0.847790 + pz : 0.002715 p : 0.012363 + px : 0.002656 + py : 0.006991 + 11 H s : 0.847800 s : 0.847800 + pz : 0.002716 p : 0.012363 + px : 0.004209 + py : 0.005438 + + + ******************************* + * LOEWDIN POPULATION ANALYSIS * + ******************************* + +---------------------- +LOEWDIN ATOMIC CHARGES +---------------------- + 0 C : -0.087036 + 1 C : -0.087016 + 2 C : -0.087040 + 3 C : -0.087040 + 4 C : -0.087012 + 5 C : -0.087044 + 6 H : 0.087025 + 7 H : 0.087039 + 8 H : 0.087029 + 9 H : 0.087027 + 10 H : 0.087037 + 11 H : 0.087032 + +------------------------------- +LOEWDIN REDUCED ORBITAL CHARGES +------------------------------- + 0 C s : 2.900849 s : 2.900849 + pz : 0.974893 p : 3.102095 + px : 1.062923 + py : 1.064279 + dz2 : 0.005240 d : 0.084093 + dxz : 0.003874 + dyz : 0.013472 + dx2y2 : 0.033085 + dxy : 0.028421 + 1 C s : 2.900853 s : 2.900853 + pz : 0.974872 p : 3.102073 + px : 1.064132 + py : 1.063069 + dz2 : 0.005239 d : 0.084090 + dxz : 0.012410 + dyz : 0.004936 + dx2y2 : 0.031035 + dxy : 0.030469 + 2 C s : 2.900843 s : 2.900843 + pz : 0.974901 p : 3.102102 + px : 1.063753 + py : 1.063448 + dz2 : 0.005238 d : 0.084096 + dxz : 0.009737 + dyz : 0.007612 + dx2y2 : 0.028132 + dxy : 0.033377 + 3 C s : 2.900848 s : 2.900848 + pz : 0.974899 p : 3.102100 + px : 1.062926 + py : 1.064275 + dz2 : 0.005240 d : 0.084092 + dxz : 0.003875 + dyz : 0.013472 + dx2y2 : 0.033087 + dxy : 0.028419 + 4 C s : 2.900851 s : 2.900851 + pz : 0.974868 p : 3.102070 + px : 1.064126 + py : 1.063076 + dz2 : 0.005239 d : 0.084091 + dxz : 0.012410 + dyz : 0.004936 + dx2y2 : 0.031038 + dxy : 0.030467 + 5 C s : 2.900839 s : 2.900839 + pz : 0.974907 p : 3.102108 + px : 1.063741 + py : 1.063459 + dz2 : 0.005238 d : 0.084097 + dxz : 0.009736 + dyz : 0.007613 + dx2y2 : 0.028134 + dxy : 0.033376 + 6 H s : 0.872018 s : 0.872018 + pz : 0.007776 p : 0.040957 + px : 0.026766 + py : 0.006414 + 7 H s : 0.872004 s : 0.872004 + pz : 0.007776 p : 0.040957 + px : 0.008665 + py : 0.024516 + 8 H s : 0.872015 s : 0.872015 + pz : 0.007778 p : 0.040956 + px : 0.014341 + py : 0.018836 + 9 H s : 0.872015 s : 0.872015 + pz : 0.007777 p : 0.040957 + px : 0.026767 + py : 0.006414 + 10 H s : 0.872005 s : 0.872005 + pz : 0.007776 p : 0.040957 + px : 0.008665 + py : 0.024516 + 11 H s : 0.872012 s : 0.872012 + pz : 0.007778 p : 0.040956 + px : 0.014341 + py : 0.018837 + + + ***************************** + * 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 6.1399 6.0000 -0.1399 3.9352 3.9352 -0.0000 + 1 C 6.1398 6.0000 -0.1398 3.9351 3.9351 -0.0000 + 2 C 6.1398 6.0000 -0.1398 3.9352 3.9352 -0.0000 + 3 C 6.1399 6.0000 -0.1399 3.9352 3.9352 0.0000 + 4 C 6.1398 6.0000 -0.1398 3.9351 3.9351 -0.0000 + 5 C 6.1398 6.0000 -0.1398 3.9352 3.9352 -0.0000 + 6 H 0.8602 1.0000 0.1398 0.9499 0.9499 0.0000 + 7 H 0.8601 1.0000 0.1399 0.9499 0.9499 0.0000 + 8 H 0.8602 1.0000 0.1398 0.9499 0.9499 -0.0000 + 9 H 0.8602 1.0000 0.1398 0.9499 0.9499 -0.0000 + 10 H 0.8602 1.0000 0.1398 0.9499 0.9499 -0.0000 + 11 H 0.8602 1.0000 0.1398 0.9499 0.9499 0.0000 + + Mayer bond orders larger than 0.100000 +B( 0-C , 1-C ) : 1.4469 B( 0-C , 5-C ) : 1.4471 B( 0-C , 6-H ) : 0.9399 +B( 1-C , 2-C ) : 1.4470 B( 1-C , 7-H ) : 0.9399 B( 2-C , 3-C ) : 1.4470 +B( 2-C , 8-H ) : 0.9399 B( 3-C , 4-C ) : 1.4470 B( 3-C , 9-H ) : 0.9399 +B( 4-C , 5-C ) : 1.4469 B( 4-C , 10-H ) : 0.9399 B( 5-C , 11-H ) : 0.9399 + + +------- +TIMINGS +------- + +Total SCF time: 0 days 0 hours 0 min 6 sec + +Total time .... 6.794 sec +Sum of individual times .... 5.497 sec ( 80.9%) + +Fock matrix formation .... 4.632 sec ( 68.2%) + XC integration .... 1.651 sec ( 35.6% of F) + Basis function eval. .... 0.131 sec ( 7.9% of XC) + Density eval. .... 0.070 sec ( 4.2% of XC) + XC-Functional eval. .... 0.036 sec ( 2.2% of XC) + XC-Potential eval. .... 0.070 sec ( 4.3% of XC) +Diagonalization .... 0.186 sec ( 2.7%) +Density matrix formation .... 0.002 sec ( 0.0%) +Population analysis .... 0.014 sec ( 0.2%) +Initial guess .... 0.133 sec ( 2.0%) +Orbital Transformation .... 0.000 sec ( 0.0%) +Orbital Orthonormalization .... 0.000 sec ( 0.0%) +DIIS solution .... 0.167 sec ( 2.5%) +SOSCF solution .... 0.040 sec ( 0.6%) +Grid generation .... 0.322 sec ( 4.7%) + +Maximum memory used throughout the entire SCF-calculation: 230.4 MB +-------------------------------------------------------------------------- +WARNING: There was an error initializing an OpenFabrics device. + + Local host: kennedy74 + Local device: mlx5_0 +-------------------------------------------------------------------------- + + + ************************************************************ + * Program running with 16 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA TD-DFT/TDA CALCULATION +------------------------------------------------------------------------------ + +Input orbitals are from ... Benzene.gbw +CI-vector output ... Benzene.cis +Tamm-Dancoff approximation ... operative +CIS-Integral strategy ... AO-integrals +Integral handling ... AO integral Direct +Max. core memory used ... 2000 MB +Reference state ... RHF +Generation of triplets ... off +Follow IRoot ... off +Number of operators ... 1 +Orbital ranges used for CIS calculation: + Operator 0: Orbitals 6... 20 to 21...113 +XAS localization array: + Operator 0: Orbitals -1... -1 + +------------------- +XC-INTEGRATION GRID +------------------- + +General Integration Accuracy IntAcc ... 3.467 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 1 (Lebedev-50) +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 ... 8118 +Total number of batches ... 132 +Average number of points per batch ... 61 +Average number of grid points per atom ... 676 + +--------------- +TD-DFT XC SETUP +--------------- + +DFT calculation ... on +Name of the grid file ... Benzene.grid_cis.tmp +Exchange functional (TD-DFT) ... PBE + PBE kappa parameter XKappa (TD-DFT) ... 0.804000 + PBE mue parameter XMuePBE (TD-DFT) ... 0.219520 +Correlation functional (TD-DFT) ... PBE + PBE beta parameter CBetaPBE (TD-DFT) ... 0.066725 + LDA part of GGA corr. LDAOpt (TD-DFT) ... PW91-LDA +Hybrid DFT ... on + Exchange mixing (TD-DFT) ... 0.250 + GGA exch. scaling (TD-DFT) ... 0.750 + GGA corr. scaling (TD-DFT) ... 1.000 + +Building densities ... done +Calculating rho(r) on the grid ... done +Building xc-kernel on the grid ... done + *** TD-DFT CALCULATION INITIALIZED *** + +----------------------------- + LR-CPCM (equilibrium) +----------------------------- + +Setting up LR-CPCM ... done + +------------------------ +DAVIDSON-DIAGONALIZATION +------------------------ + +Dimension of the eigenvalue problem ... 1395 +Number of roots to be determined ... 10 +Maximum size of the expansion space ... 100 +Maximum number of iterations ... 100 +Convergence tolerance for the residual ... 2.500e-07 +Convergence tolerance for the energies ... 2.500e-07 +Orthogonality tolerance ... 1.000e-14 +Level Shift ... 0.000e+00 +Constructing the preconditioner ... o.k. +Building the initial guess ... o.k. +Number of trial vectors determined ... 100 + + + ****Iteration 0**** + + Memory handling for direct AO based CIS: + Memory per vector needed ... 1 MB + Memory needed ... 8 MB + Memory available ... 2000 MB + Number of vectors per batch ... 2000 + Number of batches ... 1 + Time for densities: 0.010 + SHARK[1a] +[kennedy74:45811] 15 more processes have sent help message help-mpi-btl-openib.txt / error in device init +[kennedy74:45811] Set MCA parameter "orte_base_help_aggregate" to 0 to see all help / error messages + Time for J+K (Direct): 1.367 + Time for XC-Integration: 0.153 + Time for LR-CPCM terms: 0.227 + Time for Sigma-Completion: 0.026 + Size of expansion space: 30 + Lowest Energy : 0.209944546352 + Maximum Energy change : 0.332820923787 (vector 9) + Maximum residual norm : 0.046109948132 + + ****Iteration 1**** + Time for densities: 0.003 + SHARK[1a] + Time for J+K (Direct): 0.404 + Time for XC-Integration: 0.068 + Time for LR-CPCM terms: 0.150 + Time for Sigma-Completion: 0.009 + Size of expansion space: 40 + Lowest Energy : 0.208156558848 + Maximum Energy change : 0.026407899308 (vector 1) + Maximum residual norm : 0.000340866335 + + ****Iteration 2**** + Time for densities: 0.004 + SHARK[1a] + Time for J+K (Direct): 0.417 + Time for XC-Integration: 0.061 + Time for LR-CPCM terms: 0.150 + Time for Sigma-Completion: 0.017 + Size of expansion space: 50 + Lowest Energy : 0.208145961100 + Maximum Energy change : 0.000450795778 (vector 3) + Maximum residual norm : 0.000006957738 + + ****Iteration 3**** + Time for densities: 0.004 + SHARK[1a] + Time for J+K (Direct): 0.416 + Time for XC-Integration: 0.062 + Time for LR-CPCM terms: 0.159 + Time for Sigma-Completion: 0.009 + Size of expansion space: 60 + Lowest Energy : 0.208145940405 + Maximum Energy change : 0.000006105147 (vector 2) + Maximum residual norm : 0.000000078908 + + *** CONVERGENCE OF RESIDUAL NORM REACHED *** + +Storing the converged CI vectors ... Benzene.cis1 + + *** DAVIDSON DONE *** + +Total time for solving the CIS problem: 4.234sec + +------------------------------------ +TD-DFT/TDA EXCITED STATES (SINGLETS) +------------------------------------ + +the weight of the individual excitations are printed if larger than 1.0e-02 + +STATE 1: E= 0.208146 au 5.664 eV 45682.8 cm**-1 = 0.000000 + 19a -> 22a : 0.498766 (c= -0.70623383) + 20a -> 21a : 0.499196 (c= -0.70653827) + +STATE 2: E= 0.243078 au 6.614 eV 53349.5 cm**-1 = 0.000000 + 19a -> 21a : 0.486110 (c= 0.69721597) + 20a -> 22a : 0.487331 (c= -0.69809107) + +STATE 3: E= 0.282961 au 7.700 eV 62102.7 cm**-1 = 0.000000 + 19a -> 21a : 0.467876 (c= 0.68401437) + 20a -> 22a : 0.466665 (c= 0.68312871) + +STATE 4: E= 0.283012 au 7.701 eV 62114.0 cm**-1 = 0.000000 + 19a -> 22a : 0.467435 (c= 0.68369248) + 20a -> 21a : 0.467031 (c= -0.68339678) + +STATE 5: E= 0.287490 au 7.823 eV 63096.7 cm**-1 = 0.000000 + 17a -> 22a : 0.486674 (c= 0.69761992) + 18a -> 21a : 0.502787 (c= -0.70907489) + +STATE 6: E= 0.291234 au 7.925 eV 63918.4 cm**-1 = 0.000000 + 17a -> 21a : 0.020457 (c= 0.14302643) + 17a -> 22a : 0.485355 (c= -0.69667432) + 18a -> 21a : 0.470720 (c= -0.68609026) + 18a -> 22a : 0.016966 (c= -0.13025353) + +STATE 7: E= 0.291240 au 7.925 eV 63919.7 cm**-1 = 0.000000 + 17a -> 21a : 0.444441 (c= -0.66666437) + 17a -> 22a : 0.018478 (c= -0.13593438) + 18a -> 21a : 0.018707 (c= -0.13677482) + 18a -> 22a : 0.511888 (c= 0.71546347) + +STATE 8: E= 0.291370 au 7.929 eV 63948.3 cm**-1 = 0.000000 + 17a -> 21a : 0.527753 (c= -0.72646616) + 18a -> 22a : 0.463799 (c= -0.68102760) + +STATE 9: E= 0.313965 au 8.543 eV 68907.4 cm**-1 = 0.000000 + 19a -> 23a : 0.986314 (c= -0.99313345) + +STATE 10: E= 0.313983 au 8.544 eV 68911.3 cm**-1 = 0.000000 + 20a -> 23a : 0.986338 (c= 0.99314552) + + +------------------------------------------ +NATURAL TRANSITION ORBITALS FOR STATE 1 +------------------------------------------ + +Making the (pseudo)densities ... done +Solving eigenvalue problem for the occupied space ... done +Solving eigenvalue problem for the virtual space ... done +Natural Transition Orbitals were saved in Benzene.s1.nto +Threshold for printing occupation numbers 0.001000 + + E= 0.208146 au 5.664 eV 45682.8 cm**-1 + 20a -> 21a : n= 0.49925038 + 19a -> 22a : n= 0.49882059 + + +------------------------------------------ +NATURAL TRANSITION ORBITALS FOR STATE 2 +------------------------------------------ + +Making the (pseudo)densities ... done +Solving eigenvalue problem for the occupied space ... done +Solving eigenvalue problem for the virtual space ... done +Natural Transition Orbitals were saved in Benzene.s2.nto +Threshold for printing occupation numbers 0.001000 + + E= 0.243078 au 6.614 eV 53349.5 cm**-1 + 20a -> 21a : n= 0.48787289 + 19a -> 22a : n= 0.48657091 + 18a -> 23a : n= 0.00355728 + 17a -> 24a : n= 0.00354962 + 16a -> 25a : n= 0.00345978 + 15a -> 26a : n= 0.00250717 + 14a -> 27a : n= 0.00203064 + 13a -> 28a : n= 0.00202436 + 12a -> 29a : n= 0.00162355 + 11a -> 30a : n= 0.00162142 + 10a -> 31a : n= 0.00141554 + 9a -> 32a : n= 0.00103639 + 8a -> 33a : n= 0.00103509 + + +------------------------------------------ +NATURAL TRANSITION ORBITALS FOR STATE 3 +------------------------------------------ + +Making the (pseudo)densities ... done +Solving eigenvalue problem for the occupied space ... done +Solving eigenvalue problem for the virtual space ... done +Natural Transition Orbitals were saved in Benzene.s3.nto +Threshold for printing occupation numbers 0.001000 + + E= 0.282961 au 7.700 eV 62102.7 cm**-1 + 20a -> 21a : n= 0.47139363 + 19a -> 22a : n= 0.46941331 + 18a -> 23a : n= 0.01086590 + 17a -> 24a : n= 0.01013304 + 16a -> 25a : n= 0.00951229 + 15a -> 26a : n= 0.00730047 + 14a -> 27a : n= 0.00626882 + 13a -> 28a : n= 0.00619134 + 12a -> 29a : n= 0.00352747 + 11a -> 30a : n= 0.00260792 + 10a -> 31a : n= 0.00130505 + + +------------------------------------------ +NATURAL TRANSITION ORBITALS FOR STATE 4 +------------------------------------------ + +Making the (pseudo)densities ... done +Solving eigenvalue problem for the occupied space ... done +Solving eigenvalue problem for the virtual space ... done +Natural Transition Orbitals were saved in Benzene.s4.nto +Threshold for printing occupation numbers 0.001000 + + E= 0.283012 au 7.701 eV 62114.0 cm**-1 + 20a -> 21a : n= 0.47198450 + 19a -> 22a : n= 0.46874550 + 18a -> 23a : n= 0.01085205 + 17a -> 24a : n= 0.01017770 + 16a -> 25a : n= 0.00959899 + 15a -> 26a : n= 0.00727507 + 14a -> 27a : n= 0.00616734 + 13a -> 28a : n= 0.00615113 + 12a -> 29a : n= 0.00362374 + 11a -> 30a : n= 0.00273233 + 10a -> 31a : n= 0.00129985 + + +------------------------------------------ +NATURAL TRANSITION ORBITALS FOR STATE 5 +------------------------------------------ + +Making the (pseudo)densities ... done +Solving eigenvalue problem for the occupied space ... done +Solving eigenvalue problem for the virtual space ... done +Natural Transition Orbitals were saved in Benzene.s5.nto +Threshold for printing occupation numbers 0.001000 + + E= 0.287490 au 7.823 eV 63096.7 cm**-1 + 20a -> 21a : n= 0.50572343 + 19a -> 22a : n= 0.48955011 + 18a -> 23a : n= 0.00460716 + + +------------------------------------------ +NATURAL TRANSITION ORBITALS FOR STATE 6 +------------------------------------------ + +Making the (pseudo)densities ... done +Solving eigenvalue problem for the occupied space ... done +Solving eigenvalue problem for the virtual space ... done +Natural Transition Orbitals were saved in Benzene.s6.nto +Threshold for printing occupation numbers 0.001000 + + E= 0.291234 au 7.925 eV 63918.4 cm**-1 + 20a -> 21a : n= 0.50906873 + 19a -> 22a : n= 0.48591307 + 18a -> 23a : n= 0.00300747 + 17a -> 24a : n= 0.00120739 + + +------------------------------------------ +NATURAL TRANSITION ORBITALS FOR STATE 7 +------------------------------------------ + +Making the (pseudo)densities ... done +Solving eigenvalue problem for the occupied space ... done +Solving eigenvalue problem for the virtual space ... done +Natural Transition Orbitals were saved in Benzene.s7.nto +Threshold for printing occupation numbers 0.001000 + + E= 0.291240 au 7.925 eV 63919.7 cm**-1 + 20a -> 21a : n= 0.53203798 + 19a -> 22a : n= 0.46295696 + 18a -> 23a : n= 0.00300837 + 17a -> 24a : n= 0.00123707 + + +------------------------------------------ +NATURAL TRANSITION ORBITALS FOR STATE 8 +------------------------------------------ + +Making the (pseudo)densities ... done +Solving eigenvalue problem for the occupied space ... done +Solving eigenvalue problem for the virtual space ... done +Natural Transition Orbitals were saved in Benzene.s8.nto +Threshold for printing occupation numbers 0.001000 + + E= 0.291370 au 7.929 eV 63948.3 cm**-1 + 20a -> 21a : n= 0.53295938 + 19a -> 22a : n= 0.46217502 + 18a -> 23a : n= 0.00279680 + + +------------------------------------------ +NATURAL TRANSITION ORBITALS FOR STATE 9 +------------------------------------------ + +Making the (pseudo)densities ... done +Solving eigenvalue problem for the occupied space ... done +Solving eigenvalue problem for the virtual space ... done +Natural Transition Orbitals were saved in Benzene.s9.nto +Threshold for printing occupation numbers 0.001000 + + E= 0.313965 au 8.543 eV 68907.4 cm**-1 + 20a -> 21a : n= 0.99080287 + 19a -> 22a : n= 0.00375209 + 18a -> 23a : n= 0.00269230 + 17a -> 24a : n= 0.00163402 + + +------------------------------------------ +NATURAL TRANSITION ORBITALS FOR STATE 10 +------------------------------------------ + +Making the (pseudo)densities ... done +Solving eigenvalue problem for the occupied space ... done +Solving eigenvalue problem for the virtual space ... done +Natural Transition Orbitals were saved in Benzene.s10.nto +Threshold for printing occupation numbers 0.001000 + + E= 0.313983 au 8.544 eV 68911.3 cm**-1 + 20a -> 21a : n= 0.99082671 + 19a -> 22a : n= 0.00374500 + 18a -> 23a : n= 0.00267252 + 17a -> 24a : n= 0.00164239 + + +----------------------------- +TD-DFT/TDA-EXCITATION SPECTRA +----------------------------- + +Center of mass = ( 0.0090, -0.0104, 0.0009) +Calculating the Dipole integrals ... done +Transforming integrals ... done +Calculating the Linear Momentum integrals ... done +Transforming integrals ... done +Calculating angular momentum integrals ... done +Transforming integrals ... done + +----------------------------------------------------------------------------- + ABSORPTION SPECTRUM VIA TRANSITION ELECTRIC DIPOLE MOMENTS +----------------------------------------------------------------------------- +State Energy Wavelength fosc T2 TX TY TZ + (cm-1) (nm) (au**2) (au) (au) (au) +----------------------------------------------------------------------------- + 1 45682.8 218.9 0.000000061 0.00000 0.00056 -0.00036 0.00001 + 2 53349.5 187.4 0.000000270 0.00000 -0.00106 -0.00074 0.00003 + 3 62102.7 161.0 1.123278932 5.95460 1.02775 2.21307 0.02536 + 4 62114.0 161.0 1.123049012 5.95230 2.21240 -1.02839 0.00182 + 5 63096.7 158.5 0.000000037 0.00000 0.00028 -0.00024 0.00024 + 6 63918.4 156.4 0.000000633 0.00000 0.00039 -0.00023 -0.00175 + 7 63919.7 156.4 0.000009333 0.00005 0.00034 0.00015 -0.00692 + 8 63948.3 156.4 0.007613839 0.03920 -0.00085 -0.00159 0.19797 + 9 68907.4 145.1 0.000000039 0.00000 0.00026 -0.00034 -0.00000 + 10 68911.3 145.1 0.000000039 0.00000 -0.00035 -0.00026 -0.00000 + +----------------------------------------------------------------------------- + ABSORPTION SPECTRUM VIA TRANSITION VELOCITY DIPOLE MOMENTS +----------------------------------------------------------------------------- +State Energy Wavelength fosc P2 PX PY PZ + (cm-1) (nm) (au**2) (au) (au) (au) +----------------------------------------------------------------------------- + 1 45682.8 218.9 0.000000106 0.00000 -0.00014 0.00011 -0.00000 + 2 53349.5 187.4 0.000000103 0.00000 0.00019 -0.00002 -0.00002 + 3 62102.7 161.0 0.217930487 0.09250 -0.12784 -0.27594 -0.00316 + 4 62114.0 161.0 0.217357770 0.09227 -0.27549 0.12798 -0.00023 + 5 63096.7 158.5 0.000000027 0.00000 -0.00003 0.00003 -0.00010 + 6 63918.4 156.4 0.000000617 0.00000 -0.00005 0.00003 0.00052 + 7 63919.7 156.4 0.000009640 0.00000 -0.00005 -0.00003 0.00205 + 8 63948.3 156.4 0.007684322 0.00336 0.00028 0.00050 -0.05795 + 9 68907.4 145.1 0.000000013 0.00000 -0.00005 0.00006 0.00000 + 10 68911.3 145.1 0.000000013 0.00000 0.00006 0.00005 -0.00000 + +------------------------------------------------------------------- + CD SPECTRUM +------------------------------------------------------------------- +State Energy Wavelength R MX MY MZ + (cm-1) (nm) (1e40*cgs) (au) (au) (au) +------------------------------------------------------------------- + 1 45682.8 218.9 -0.00000 0.00000 0.00001 -0.00001 + 2 53349.5 187.4 -0.00000 -0.00000 0.00000 -0.00010 + 3 62102.7 161.0 0.00669 -0.00000 0.00001 -0.00000 + 4 62114.0 161.0 -0.00669 -0.00001 -0.00000 -0.00001 + 5 63096.7 158.5 0.00000 0.00000 -0.00003 0.00000 + 6 63918.4 156.4 0.00003 0.00004 -0.00006 -0.00002 + 7 63919.7 156.4 0.00003 0.00007 0.00002 -0.00001 + 8 63948.3 156.4 -0.00004 0.00001 0.00000 -0.00000 + 9 68907.4 145.1 -0.00131 0.18382 0.14831 0.00227 + 10 68911.3 145.1 0.00136 -0.14826 0.18370 0.00092 + +------------------------------------------------------------------- + CD SPECTRUM VIA TRANSITION VELOCITY DIPOLE MOMENTS +------------------------------------------------------------------- +State Energy Wavelength R MX MY MZ + (cm-1) (nm) (1e40*cgs) (au) (au) (au) +------------------------------------------------------------------- + 1 45682.8 218.9 0.00000 0.00000 0.00001 -0.00001 + 2 53349.5 187.4 0.00000 -0.00000 0.00000 -0.00010 + 3 62102.7 161.0 -0.00295 -0.00000 0.00001 -0.00000 + 4 62114.0 161.0 0.00294 -0.00001 -0.00000 -0.00001 + 5 63096.7 158.5 -0.00000 0.00000 -0.00003 0.00000 + 6 63918.4 156.4 -0.00002 0.00004 -0.00006 -0.00002 + 7 63919.7 156.4 -0.00003 0.00007 0.00002 -0.00001 + 8 63948.3 156.4 0.00004 0.00001 0.00000 -0.00000 + 9 68907.4 145.1 0.00077 0.18382 0.14831 0.00227 + 10 68911.3 145.1 -0.00077 -0.14826 0.18370 0.00092 + +Total run time: 7.254 sec + + *** ORCA-CIS/TD-DFT FINISHED WITHOUT ERROR *** + +Maximum memory used throughout the entire CIS-calculation: 46.1 MB + +----------------------- +CIS/TD-DFT TOTAL ENERGY +----------------------- + + E(SCF) = -231.972796778 Eh + DE(CIS) = 0.208145940 Eh (Root 1) + ----------------------------- --------- + E(tot) = -231.764650837 Eh + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -231.764650837281 +------------------------- -------------------- + +-------------------------------------------------------------------------- +WARNING: There was an error initializing an OpenFabrics device. + + Local host: kennedy74 + Local device: mlx5_0 +-------------------------------------------------------------------------- + + + ************************************************************ + * Program running with 16 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + + +------------------------ +TD-DFT GRADIENT XC SETUP +------------------------ + +Building densities ... done +Calculating rho(r) on the grid ... done +Building xc-kernel on the grid ... done +Building xc 3rd derivative on the grid ... done + *** TD-DFT GRADIENT CALCULATION INITIALIZED *** + +------------------- +TD-DFT/TDA GRADIENT +------------------- + +Reference wavefunction ... RHF +State of interest ... 1 +Basis dimension ... 114 +DFT-XC contribution needed ... YES +RI-approximation ... OFF +CIS-vectors being read from ... Benzene.cis + + => Number of Vectors found: 10 + => Orbital Window: 6...20 -> 21...113 + +Reading the CIS file ... done +Norm of the CI vector ... 1.000000000 +Reading the CPCM file ... done +Making the CIS (pseudo)densities ... done +Making operators G(D) and Q(T) ... done +Transforming the Fock operators ... done +Making the frozen-core relaxed density ... done +Constructing the G(H) operator ... done +Transforming the G(H) operator ... done +Calculating the CIS Lagrangian ... done +Solving the Z-vector equations ... [kennedy74:45930] 15 more processes have sent help message help-mpi-btl-openib.txt / error in device init +[kennedy74:45930] Set MCA parameter "orte_base_help_aggregate" to 0 to see all help / error messages +done +Finalizing the relaxed density ... done +Storing the relaxed density ... done +Constructing the G(Z) operator ... done +Transforming the G(Z) operator ... done +Making the W-matrix ... done +Finalizing the W-matrix ... done +Transforming the W-matrix ... done +Nuclear repulsion gradient ... done +One-Electron gradient ... done +Prescreening matrices ... done +Two-Electron gradient (4-center) ... done +Exchange-Correlation gradient ... done +LR-CPCM gradient ... done + + --------------------------- + EXCITED STATE GRADIENT DONE + --------------------------- + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : -0.029789087 0.004732019 -0.000117175 + 2 C : -0.010908824 0.028135432 0.000201895 + 3 C : 0.019016950 0.023506349 0.000319115 + 4 C : 0.029787024 -0.004666361 0.000117112 + 5 C : 0.010868398 -0.028169462 -0.000209174 + 6 C : -0.018974625 -0.023529104 -0.000311754 + 7 H : 0.000942367 -0.000161249 0.000002492 + 8 H : 0.000352331 -0.000895626 -0.000003079 + 9 H : -0.000605686 -0.000744401 -0.000008352 + 10 H : -0.000944429 0.000152270 -0.000002226 + 11 H : -0.000349428 0.000896588 0.000006661 + 12 H : 0.000605003 0.000743549 0.000004487 + +Difference to translation invariance: + : -0.0000000046 0.0000000045 0.0000000019 + +Difference to rotation invariance: + : -0.0000689927 0.0000814317 -0.0001168176 + +Norm of the cartesian gradient ... 0.0739915501 +RMS gradient ... 0.0123319250 +MAX gradient ... 0.0297890873 + +------------------------------------------------------------------------------ + RELAXED CIS/TDA DENSITY POPULATION ANALYSIS + IROOT 1 +------------------------------------------------------------------------------ +------------------------------------------------------------------------------ + ORCA POPULATION ANALYSIS +------------------------------------------------------------------------------ +Input electron density ... Benzene.cisp +BaseName (.gbw .S,...) ... Benzene + + ******************************** + * MULLIKEN POPULATION ANALYSIS * + ******************************** + +----------------------- +MULLIKEN ATOMIC CHARGES +----------------------- + 0 C : -0.143408 + 1 C : -0.143291 + 2 C : -0.143333 + 3 C : -0.143390 + 4 C : -0.143310 + 5 C : -0.143314 + 6 H : 0.143329 + 7 H : 0.143345 + 8 H : 0.143346 + 9 H : 0.143334 + 10 H : 0.143341 + 11 H : 0.143351 +Sum of atomic charges: -0.0000000 + +-------------------------------- +MULLIKEN REDUCED ORBITAL CHARGES +-------------------------------- + 0 C s : 3.186904 s : 3.186904 + pz : 0.986843 p : 2.919986 + px : 1.012289 + py : 0.920854 + dz2 : 0.002901 d : 0.036518 + dxz : 0.002713 + dyz : 0.007262 + dx2y2 : 0.012873 + dxy : 0.010769 + 1 C s : 3.186881 s : 3.186881 + pz : 0.986835 p : 2.919896 + px : 0.930921 + py : 1.002140 + dz2 : 0.002900 d : 0.036515 + dxz : 0.006757 + dyz : 0.003217 + dx2y2 : 0.011948 + dxy : 0.011693 + 2 C s : 3.186931 s : 3.186931 + pz : 0.986759 p : 2.919880 + px : 0.956416 + py : 0.976704 + dz2 : 0.002899 d : 0.036522 + dxz : 0.005495 + dyz : 0.004486 + dx2y2 : 0.010639 + dxy : 0.013003 + 3 C s : 3.186897 s : 3.186897 + pz : 0.986846 p : 2.919975 + px : 1.012274 + py : 0.920856 + dz2 : 0.002901 d : 0.036518 + dxz : 0.002714 + dyz : 0.007262 + dx2y2 : 0.012873 + dxy : 0.010768 + 4 C s : 3.186889 s : 3.186889 + pz : 0.986834 p : 2.919906 + px : 0.930916 + py : 1.002156 + dz2 : 0.002900 d : 0.036515 + dxz : 0.006757 + dyz : 0.003217 + dx2y2 : 0.011949 + dxy : 0.011692 + 5 C s : 3.186921 s : 3.186921 + pz : 0.986763 p : 2.919870 + px : 0.956407 + py : 0.976701 + dz2 : 0.002899 d : 0.036522 + dxz : 0.005494 + dyz : 0.004486 + dx2y2 : 0.010639 + dxy : 0.013003 + 6 H s : 0.843855 s : 0.843855 + pz : 0.003209 p : 0.012816 + px : 0.007588 + py : 0.002019 + 7 H s : 0.843839 s : 0.843839 + pz : 0.003209 p : 0.012816 + px : 0.002635 + py : 0.006972 + 8 H s : 0.843838 s : 0.843838 + pz : 0.003209 p : 0.012816 + px : 0.004189 + py : 0.005418 + 9 H s : 0.843850 s : 0.843850 + pz : 0.003209 p : 0.012816 + px : 0.007588 + py : 0.002019 + 10 H s : 0.843843 s : 0.843843 + pz : 0.003209 p : 0.012816 + px : 0.002635 + py : 0.006972 + 11 H s : 0.843833 s : 0.843833 + pz : 0.003209 p : 0.012816 + px : 0.004189 + py : 0.005418 + + + ******************************* + * LOEWDIN POPULATION ANALYSIS * + ******************************* + +---------------------- +LOEWDIN ATOMIC CHARGES +---------------------- + 0 C : -0.087481 + 1 C : -0.087479 + 2 C : -0.087407 + 3 C : -0.087482 + 4 C : -0.087477 + 5 C : -0.087408 + 6 H : 0.087446 + 7 H : 0.087460 + 8 H : 0.087459 + 9 H : 0.087449 + 10 H : 0.087458 + 11 H : 0.087462 + +------------------------------- +LOEWDIN REDUCED ORBITAL CHARGES +------------------------------- + 0 C s : 2.901613 s : 2.901613 + pz : 0.967861 p : 3.096418 + px : 1.065939 + py : 1.062619 + dz2 : 0.005305 d : 0.089450 + dxz : 0.005005 + dyz : 0.017274 + dx2y2 : 0.032860 + dxy : 0.029005 + 1 C s : 2.901616 s : 2.901616 + pz : 0.967865 p : 3.096418 + px : 1.062986 + py : 1.065567 + dz2 : 0.005304 d : 0.089445 + dxz : 0.015914 + dyz : 0.006362 + dx2y2 : 0.031166 + dxy : 0.030699 + 2 C s : 2.901615 s : 2.901615 + pz : 0.967756 p : 3.096333 + px : 1.063924 + py : 1.064652 + dz2 : 0.005302 d : 0.089459 + dxz : 0.012504 + dyz : 0.009785 + dx2y2 : 0.028766 + dxy : 0.033102 + 3 C s : 2.901613 s : 2.901613 + pz : 0.967864 p : 3.096420 + px : 1.065942 + py : 1.062615 + dz2 : 0.005305 d : 0.089449 + dxz : 0.005006 + dyz : 0.017273 + dx2y2 : 0.032862 + dxy : 0.029004 + 4 C s : 2.901614 s : 2.901614 + pz : 0.967864 p : 3.096417 + px : 1.062980 + py : 1.065573 + dz2 : 0.005304 d : 0.089445 + dxz : 0.015914 + dyz : 0.006362 + dx2y2 : 0.031168 + dxy : 0.030697 + 5 C s : 2.901612 s : 2.901612 + pz : 0.967759 p : 3.096337 + px : 1.063914 + py : 1.064663 + dz2 : 0.005302 d : 0.089460 + dxz : 0.012502 + dyz : 0.009786 + dx2y2 : 0.028768 + dxy : 0.033101 + 6 H s : 0.869487 s : 0.869487 + pz : 0.009904 p : 0.043067 + px : 0.026823 + py : 0.006340 + 7 H s : 0.869472 s : 0.869472 + pz : 0.009905 p : 0.043067 + px : 0.008605 + py : 0.024558 + 8 H s : 0.869476 s : 0.869476 + pz : 0.009904 p : 0.043065 + px : 0.014318 + py : 0.018843 + 9 H s : 0.869484 s : 0.869484 + pz : 0.009904 p : 0.043067 + px : 0.026824 + py : 0.006339 + 10 H s : 0.869474 s : 0.869474 + pz : 0.009904 p : 0.043067 + px : 0.008604 + py : 0.024558 + 11 H s : 0.869473 s : 0.869473 + pz : 0.009904 p : 0.043065 + px : 0.014318 + py : 0.018843 + + + ***************************** + * 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 6.1434 6.0000 -0.1434 3.9050 3.4070 0.4980 + 1 C 6.1433 6.0000 -0.1433 3.9049 3.4069 0.4980 + 2 C 6.1433 6.0000 -0.1433 3.9050 3.4070 0.4980 + 3 C 6.1434 6.0000 -0.1434 3.9050 3.4070 0.4980 + 4 C 6.1433 6.0000 -0.1433 3.9049 3.4069 0.4980 + 5 C 6.1433 6.0000 -0.1433 3.9050 3.4070 0.4980 + 6 H 0.8567 1.0000 0.1433 0.9509 0.9484 0.0025 + 7 H 0.8567 1.0000 0.1433 0.9509 0.9484 0.0025 + 8 H 0.8567 1.0000 0.1433 0.9509 0.9484 0.0025 + 9 H 0.8567 1.0000 0.1433 0.9509 0.9484 0.0025 + 10 H 0.8567 1.0000 0.1433 0.9509 0.9484 0.0025 + 11 H 0.8566 1.0000 0.1434 0.9509 0.9484 0.0025 + + Mayer bond orders larger than 0.100000 +B( 0-C , 1-C ) : 1.2436 B( 0-C , 5-C ) : 1.2438 B( 0-C , 6-H ) : 0.9401 +B( 1-C , 2-C ) : 1.2437 B( 1-C , 7-H ) : 0.9401 B( 2-C , 3-C ) : 1.2437 +B( 2-C , 8-H ) : 0.9401 B( 3-C , 4-C ) : 1.2437 B( 3-C , 9-H ) : 0.9401 +B( 4-C , 5-C ) : 1.2437 B( 4-C , 10-H ) : 0.9401 B( 5-C , 11-H ) : 0.9401 + + + +------- +TIMINGS +------- + +Total TD-DFT gradient time ... 7.833 sec + +Fock matrix formation .... 1.984 sec ( 25.3%) + Coulomb formation .... 1.587 sec ( 80.0% of F) + XC integration .... 0.397 sec ( 20.0% of F) +Z-vector equation .... 1.787 sec ( 22.8%) +One electron gradient .... 0.068 sec ( 0.9%) +Prescreening matrices .... 0.093 sec ( 1.2%) +Two electron gradient .... 0.498 sec ( 6.4%) +XC gradient .... 0.924 sec ( 11.8%) +CPCM gradient .... 0.098 sec ( 1.2%) + A-Matrix (El+Nuc) .... 0.036 sec ( 0.5%) + Potential .... 0.062 sec ( 0.8%) +LR-CPCM gradient .... 0.880 sec ( 11.2%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 79.2 MB +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (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 .... 12 +Number of internal coordinates .... 54 +Current Energy .... -231.764650837 Eh +Current gradient norm .... 0.073991550 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 .... 0.993465663 +Lowest eigenvalues of augmented Hessian: + -0.008228478 0.026232173 0.026234838 0.026235275 0.026235852 +Length of the computed step .... 0.114882078 +The final length of the internal step .... 0.114882078 +Converting the step to cartesian space: + Initial RMS(Int)= 0.0156334706 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0263047759 RMS(Int)= 0.8551707927 + Iter 1: RMS(Cart)= 0.0000005389 RMS(Int)= 0.0000003657 + Iter 2: RMS(Cart)= 0.0000000094 RMS(Int)= 0.0000000062 +done +Storing new coordinates .... done + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + RMS gradient 0.0097493774 0.0001000000 NO + MAX gradient 0.0292515163 0.0003000000 NO + RMS step 0.0156334706 0.0020000000 NO + MAX step 0.0468538542 0.0040000000 NO + ........................................................ + Max(Bonds) 0.0248 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(C 1,C 0) 1.3939 -0.029210 0.0248 1.4187 + 2. B(C 2,C 1) 1.3938 -0.029250 0.0248 1.4186 + 3. B(C 3,C 2) 1.3939 -0.029220 0.0248 1.4186 + 4. B(C 4,C 3) 1.3939 -0.029239 0.0248 1.4187 + 5. B(C 5,C 4) 1.3939 -0.029224 0.0248 1.4186 + 6. B(C 5,C 0) 1.3938 -0.029252 0.0248 1.4186 + 7. B(H 6,C 0) 1.0867 0.000956 -0.0014 1.0853 + 8. B(H 7,C 1) 1.0867 0.000962 -0.0014 1.0853 + 9. B(H 8,C 2) 1.0867 0.000960 -0.0014 1.0853 + 10. B(H 9,C 3) 1.0867 0.000957 -0.0014 1.0853 + 11. B(H 10,C 4) 1.0867 0.000962 -0.0014 1.0853 + 12. B(H 11,C 5) 1.0867 0.000959 -0.0014 1.0853 + 13. A(C 1,C 0,C 5) 120.00 -0.000015 0.00 120.00 + 14. A(C 1,C 0,H 6) 120.00 -0.000003 0.00 120.00 + 15. A(C 5,C 0,H 6) 120.00 0.000018 -0.00 120.00 + 16. A(C 2,C 1,H 7) 120.01 0.000015 -0.00 120.00 + 17. A(C 0,C 1,C 2) 119.99 -0.000010 0.00 119.99 + 18. A(C 0,C 1,H 7) 120.00 -0.000005 0.00 120.00 + 19. A(C 3,C 2,H 8) 119.99 -0.000014 0.00 119.99 + 20. A(C 1,C 2,H 8) 120.00 -0.000013 0.00 120.00 + 21. A(C 1,C 2,C 3) 120.01 0.000027 -0.00 120.01 + 22. A(C 4,C 3,H 9) 120.00 0.000010 -0.00 120.00 + 23. A(C 2,C 3,H 9) 120.00 0.000012 -0.00 120.00 + 24. A(C 2,C 3,C 4) 120.00 -0.000022 0.00 120.00 + 25. A(C 3,C 4,H 10) 120.00 -0.000006 0.00 120.00 + 26. A(C 3,C 4,C 5) 119.99 -0.000002 0.00 119.99 + 27. A(C 5,C 4,H 10) 120.00 0.000008 -0.00 120.00 + 28. A(C 0,C 5,C 4) 120.01 0.000022 -0.00 120.00 + 29. A(C 4,C 5,H 11) 120.00 -0.000010 0.00 120.00 + 30. A(C 0,C 5,H 11) 119.99 -0.000011 0.00 119.99 + 31. D(H 7,C 1,C 0,C 5) -180.00 0.000001 -0.00 -180.00 + 32. D(H 7,C 1,C 0,H 6) 0.00 -0.000001 0.00 0.01 + 33. D(C 2,C 1,C 0,H 6) -180.00 -0.000001 0.00 -180.00 + 34. D(C 2,C 1,C 0,C 5) 0.00 0.000001 -0.00 0.00 + 35. D(H 8,C 2,C 1,C 0) 179.99 -0.000002 0.00 180.00 + 36. D(C 3,C 2,C 1,C 0) -0.00 -0.000001 0.00 -0.00 + 37. D(C 3,C 2,C 1,H 7) 179.99 -0.000001 0.00 180.00 + 38. D(H 8,C 2,C 1,H 7) -0.01 -0.000002 0.00 -0.00 + 39. D(H 9,C 3,C 2,H 8) 0.00 0.000000 -0.00 0.00 + 40. D(H 9,C 3,C 2,C 1) -180.00 -0.000001 0.00 -180.00 + 41. D(C 4,C 3,C 2,H 8) -180.00 0.000002 -0.00 -180.00 + 42. D(C 4,C 3,C 2,C 1) 0.00 0.000001 -0.00 0.00 + 43. D(H 10,C 4,C 3,C 2) -180.00 0.000001 -0.00 -180.00 + 44. D(C 5,C 4,C 3,H 9) -180.00 0.000001 -0.00 -180.00 + 45. D(C 5,C 4,C 3,C 2) 0.00 -0.000001 0.00 0.00 + 46. D(H 10,C 4,C 3,H 9) 0.00 0.000002 -0.00 0.00 + 47. D(H 11,C 5,C 4,H 10) -0.01 -0.000000 0.00 -0.01 + 48. D(C 0,C 5,C 4,H 10) 179.99 -0.000001 0.00 179.99 + 49. D(C 0,C 5,C 4,C 3) -0.00 0.000000 -0.00 -0.01 + 50. D(H 11,C 5,C 0,H 6) 0.01 0.000001 -0.00 0.00 + 51. D(H 11,C 5,C 0,C 1) -179.99 -0.000001 0.00 -179.99 + 52. D(H 11,C 5,C 4,C 3) 179.99 0.000001 -0.00 179.99 + 53. D(C 4,C 5,C 0,H 6) -180.00 0.000001 -0.00 -180.00 + 54. D(C 4,C 5,C 0,C 1) 0.00 -0.000001 0.00 0.00 + ---------------------------------------------------------------------------- +-------------------------------------------------------------------------- +WARNING: There was an error initializing an OpenFabrics device. + + Local host: kennedy74 + Local device: mlx5_0 +-------------------------------------------------------------------------- +[kennedy74:46059] 15 more processes have sent help message help-mpi-btl-openib.txt / error in device init +[kennedy74:46059] Set MCA parameter "orte_base_help_aggregate" to 0 to see all help / error messages + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 2 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 1.406216 -0.225537 0.005615 + C 0.515010 -1.329245 -0.008968 + C -0.886423 -1.109100 -0.014103 + C -1.396664 0.214563 -0.004611 + C -0.505459 1.318248 0.010008 + C 0.895991 1.098114 0.015062 + H 2.478372 -0.393897 0.009490 + H 0.905333 -2.341895 -0.016153 + H -1.568357 -1.953335 -0.025298 + H -2.468830 0.382851 -0.008475 + H -0.895746 2.330913 0.017334 + H 1.577906 1.942363 0.026105 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 2.657363 -0.426202 0.010610 + 1 C 6.0000 0 12.011 0.973228 -2.511909 -0.016947 + 2 C 6.0000 0 12.011 -1.675098 -2.095896 -0.026650 + 3 C 6.0000 0 12.011 -2.639313 0.405466 -0.008713 + 4 C 6.0000 0 12.011 -0.955178 2.491127 0.018912 + 5 C 6.0000 0 12.011 1.693178 2.075134 0.028464 + 6 H 1.0000 0 1.008 4.683445 -0.744357 0.017934 + 7 H 1.0000 0 1.008 1.710832 -4.425541 -0.030525 + 8 H 1.0000 0 1.008 -2.963764 -3.691268 -0.047806 + 9 H 1.0000 0 1.008 -4.665413 0.723483 -0.016015 + 10 H 1.0000 0 1.008 -1.692714 4.404786 0.032757 + 11 H 1.0000 0 1.008 2.981811 3.670534 0.049332 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.418672829587 0.00000000 0.00000000 + C 2 1 0 1.418628216652 119.99278464 0.00000000 + C 3 2 1 1.418633706280 120.00526927 0.00000000 + C 4 3 2 1.418654296509 120.00134288 0.00000000 + C 1 2 3 1.418614969800 120.00235037 0.00000000 + H 1 2 3 1.085301381437 119.99588391 180.00322057 + H 2 1 3 1.085294511982 120.00336459 180.00256072 + H 3 2 1 1.085306200760 120.00278577 179.99759604 + H 4 3 2 1.085299883849 119.99831057 180.00396936 + H 5 4 3 1.085296116570 120.00488191 180.00391529 + H 6 1 2 1.085304823207 119.99357501 180.00687575 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.680903121555 0.00000000 0.00000000 + C 2 1 0 2.680818815325 119.99278464 0.00000000 + C 3 2 1 2.680829189219 120.00526927 0.00000000 + C 4 3 2 2.680868099112 120.00134288 0.00000000 + C 1 2 3 2.680793782403 120.00235037 0.00000000 + H 1 2 3 2.050922383683 119.99588391 180.00322057 + H 2 1 3 2.050909402293 120.00336459 180.00256072 + H 3 2 1 2.050931490883 120.00278577 179.99759604 + H 4 3 2 2.050919553651 119.99831057 180.00396936 + H 5 4 3 2.050912434526 120.00488191 180.00391529 + H 6 1 2 2.050928887685 119.99357501 180.00687575 + +-------------------------------------------------------------------------- +WARNING: There was an error initializing an OpenFabrics device. + + Local host: kennedy74 + Local device: mlx5_0 +-------------------------------------------------------------------------- + + + ************************************************************ + * Program running with 16 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021 +------------------------------------------------------------------------------ + + +Reading SHARK input file Benzene.SHARKINP.tmp ... ok +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 12 +Number of basis functions ... 114 +Number of shells ... 54 +Maximum angular momentum ... 2 +Integral batch strategy ... SHARK/LIBINT Hybrid +RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) +Printlevel ... 1 +Contraction scheme used ... SEGMENTED contraction +Coulomb Range Separation ... NOT USED +Exchange Range Separation ... NOT USED +Finite Nucleus Model ... NOT USED +Auxiliary Coulomb fitting basis ... NOT available +Auxiliary J/K fitting basis ... NOT available +Auxiliary Correlation fitting basis ... NOT available +Auxiliary 'external' fitting basis ... NOT available +Integral threshold ... 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 = 54 +Organizing shell pair data ... done ( 0.6 sec) +Shell pair information +Total number of shell pairs ... 1485 +Shell pairs after pre-screening ... 1434 +Total number of primitive shell pairs ... 7404 +Primitive shell pairs kept ... 5295 + la=0 lb=0: 447 shell pairs + la=1 lb=0: 516 shell pairs + la=1 lb=1: 162 shell pairs + la=2 lb=0: 180 shell pairs + la=2 lb=1: 108 shell pairs + la=2 lb=2: 21 shell pairs + +Calculating one electron integrals ... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 200.553481176686 Eh + +SHARK setup successfully completed in 0.8 seconds + +Maximum memory used throughout the entire GTOINT-calculation: 9.1 MB +[kennedy74:46161] 15 more processes have sent help message help-mpi-btl-openib.txt / error in device init +[kennedy74:46161] Set MCA parameter "orte_base_help_aggregate" to 0 to see all help / error messages +-------------------------------------------------------------------------- +WARNING: There was an error initializing an OpenFabrics device. + + Local host: kennedy74 + Local device: mlx5_0 +-------------------------------------------------------------------------- + + + ************************************************************ + * Program running with 16 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 6.176e-04 +Time for diagonalization ... 0.002 sec +Threshold for overlap eigenvalues ... 1.000e-08 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.011 sec +Total time needed ... 0.022 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... 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 ... 55595 +Total number of batches ... 872 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4633 +Time for grid setup = 0.261 sec + + +-------------------- +CPCM SOLVATION MODEL +-------------------- +CPCM parameters: + Epsilon ... 2.3741 + Refrac ... 1.4970 + Rsolv ... 1.3000 + Surface type ... GAUSSIAN VDW + Epsilon function type ... CPCM +Radii: + Radius for C used is 3.8550 Bohr (= 2.0400 Ang.) + Radius for H used is 2.4944 Bohr (= 1.3200 Ang.) +Calculating surface ... done! ( 0.0s) +GEPOL surface points ... 702 +GEPOL Volume ... 767.4318 +GEPOL Surface-area ... 445.5872 +Calculating surface distance matrix ... done! ( 0.0s) +Performing Cholesky decomposition & store ... done! ( 0.0s) +Overall time for CPCM initialization ... 0.0s +-------------- +SCF ITERATIONS +-------------- +ITER Energy Delta-E Max-DP RMS-DP [F,P] + *** Starting incremental Fock matrix formation *** + 0 -231.9686858064 0.000000000000 0.00705058 0.00044964 0.0080645 + *** Initiating the SOSCF procedure *** + *** Re-Reading the Fockian *** + *** Removing any level shift *** +ITER Energy Delta-E Grad Rot Max-DP RMS-DP + 1 -231.96939601 -0.0007102072 0.002058 0.002058 0.002332 0.000159 + *** Restarting incremental Fock matrix formation *** + 2 -231.96945852 -0.0000625033 0.000973 0.001311 0.001202 0.000077 +[kennedy74:46265] 15 more processes have sent help message help-mpi-btl-openib.txt / error in device init +[kennedy74:46265] Set MCA parameter "orte_base_help_aggregate" to 0 to see all help / error messages + 3 -231.96946271 -0.0000041926 0.000715 0.000513 0.000645 0.000042 + 4 -231.96947186 -0.0000091485 0.000014 0.000011 0.000016 0.000001 + 5 -231.96947186 -0.0000000041 0.000003 0.000003 0.000004 0.000000 + **** Energy Check signals convergence **** + ***Rediagonalizing the Fockian in SOSCF/NRSCF*** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 6 CYCLES * + ***************************************************** + +Total Energy : -231.96947186 Eh -6312.21024 eV + Last Energy change ... 5.3359e-10 Tolerance : 1.0000e-08 + Last MAX-Density change ... 1.8956e-06 Tolerance : 1.0000e-07 + **** THE GBW FILE WAS UPDATED (Benzene.gbw) **** + **** DENSITY Benzene.scfp WAS UPDATED **** + **** ENERGY FILE WAS UPDATED (Benzene.en.tmp) **** + **** THE GBW FILE WAS UPDATED (Benzene.gbw) **** + **** DENSITY Benzene.scfp WAS UPDATED **** +Total SCF time: 0 days 0 hours 0 min 6 sec + +Maximum memory used throughout the entire SCF-calculation: 230.3 MB +-------------------------------------------------------------------------- +WARNING: There was an error initializing an OpenFabrics device. + + Local host: kennedy74 + Local device: mlx5_0 +-------------------------------------------------------------------------- + + + ************************************************************ + * Program running with 16 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA TD-DFT/TDA CALCULATION +------------------------------------------------------------------------------ + +Input orbitals are from ... Benzene.gbw +CI-vector output ... Benzene.cis +Tamm-Dancoff approximation ... operative +CIS-Integral strategy ... AO-integrals +Integral handling ... AO integral Direct +Max. core memory used ... 2000 MB +Reference state ... RHF +Generation of triplets ... off +Follow IRoot ... off +Number of operators ... 1 +Orbital ranges used for CIS calculation: + Operator 0: Orbitals 6... 20 to 21...113 +XAS localization array: + Operator 0: Orbitals -1... -1 + +------------------- +XC-INTEGRATION GRID +------------------- + +General Integration Accuracy IntAcc ... 3.467 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 1 (Lebedev-50) +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 ... 8122 +Total number of batches ... 132 +Average number of points per batch ... 61 +Average number of grid points per atom ... 677 + +--------------- +TD-DFT XC SETUP +--------------- + +DFT calculation ... on +Name of the grid file ... Benzene.grid_cis.tmp +Exchange functional (TD-DFT) ... PBE + PBE kappa parameter XKappa (TD-DFT) ... 0.804000 + PBE mue parameter XMuePBE (TD-DFT) ... 0.219520 +Correlation functional (TD-DFT) ... PBE + PBE beta parameter CBetaPBE (TD-DFT) ... 0.066725 + LDA part of GGA corr. LDAOpt (TD-DFT) ... PW91-LDA +Hybrid DFT ... on + Exchange mixing (TD-DFT) ... 0.250 + GGA exch. scaling (TD-DFT) ... 0.750 + GGA corr. scaling (TD-DFT) ... 1.000 + +Building densities ... done +Calculating rho(r) on the grid ... done +Building xc-kernel on the grid ... done + *** TD-DFT CALCULATION INITIALIZED *** + +----------------------------- + LR-CPCM (equilibrium) +----------------------------- + +Setting up LR-CPCM ... done + +------------------------ +DAVIDSON-DIAGONALIZATION +------------------------ + +Dimension of the eigenvalue problem ... 1395 +Number of roots to be determined ... 10 +Maximum size of the expansion space ... 100 +Maximum number of iterations ... 100 +Convergence tolerance for the residual ... 2.500e-07 +Convergence tolerance for the energies ... 2.500e-07 +Orthogonality tolerance ... 1.000e-14 +Level Shift ... 0.000e+00 +Constructing the preconditioner ... o.k. +Building the initial guess ... o.k. +Number of trial vectors determined ... 100 + + + ****Iteration 0**** + + Memory handling for direct AO based CIS: + Memory per vector needed ... 1 MB + Memory needed ... 8 MB + Memory available ... 2000 MB + Number of vectors per batch ... 2000 + Number of batches ... 1 + Time for densities: 0.013 + SHARK[1a] + Time for J+K (Direct): 1.317 + Time for XC-Integration: 0.147 + Time for LR-CPCM terms: 0.223 + Time for Sigma-Completion: 0.028 + Size of expansion space: 30 + Lowest Energy : 0.201795678904 + Maximum Energy change : 0.324406937771 (vector 9) + Maximum residual norm : 0.045591209800 + + ****Iteration 1**** + Time for densities: 0.004 + SHARK[1a] + Time for J+K (Direct): 0.396 + Time for XC-Integration: 0.071 + Time for LR-CPCM terms: 0.149 + Time for Sigma-Completion: 0.015 + Size of expansion space: 40 + Lowest Energy : 0.200094966840 + Maximum Energy change : 0.027648356685 (vector 1) + Maximum residual norm : 0.000336778465 + + ****Iteration 2**** + Time for densities: 0.005 + SHARK[1a] + Time for J+K (Direct): 0.405 + Time for XC-Integration: 0.060 + Time for LR-CPCM terms: 0.149 + Time for Sigma-Completion: 0.013 + Size of expansion space: 50 + Lowest Energy : 0.200085076944 + Maximum Energy change : 0.000447308546 (vector 3) + Maximum residual norm : 0.000006673729 + + ****Iteration 3**** + Time for densities: 0.005 + SHARK[1a] + Time for J+K (Direct): 0.403 + Time for XC-Integration: 0.060 +[kennedy74:46389] 15 more processes have sent help message help-mpi-btl-openib.txt / error in device init +[kennedy74:46389] Set MCA parameter "orte_base_help_aggregate" to 0 to see all help / error messages + Time for LR-CPCM terms: 0.149 + Time for Sigma-Completion: 0.009 + Size of expansion space: 60 + Lowest Energy : 0.200085060528 + Maximum Energy change : 0.000006006612 (vector 3) + Maximum residual norm : 0.000000079737 + + *** CONVERGENCE OF RESIDUAL NORM REACHED *** + +Storing the converged CI vectors ... Benzene.cis1 + + *** DAVIDSON DONE *** + +Total time for solving the CIS problem: 4.414sec + +------------------------------------ +TD-DFT/TDA EXCITED STATES (SINGLETS) +------------------------------------ + +the weight of the individual excitations are printed if larger than 1.0e-02 + +STATE 1: E= 0.200085 au 5.445 eV 43913.6 cm**-1 = 0.000000 + 19a -> 21a : 0.014940 (c= -0.12223027) + 19a -> 22a : 0.483976 (c= -0.69568369) + 20a -> 21a : 0.484238 (c= -0.69587212) + 20a -> 22a : 0.014925 (c= 0.12216983) + +STATE 2: E= 0.235657 au 6.413 eV 51720.7 cm**-1 = 0.000000 + 19a -> 21a : 0.471064 (c= 0.68634127) + 19a -> 22a : 0.014637 (c= -0.12098286) + 20a -> 21a : 0.014452 (c= -0.12021581) + 20a -> 22a : 0.471967 (c= -0.68699889) + +STATE 3: E= 0.274545 au 7.471 eV 60255.6 cm**-1 = 0.000000 + 19a -> 21a : 0.419510 (c= 0.64769615) + 19a -> 22a : 0.049507 (c= 0.22250186) + 20a -> 21a : 0.049570 (c= -0.22264245) + 20a -> 22a : 0.418397 (c= 0.64683613) + +STATE 4: E= 0.274591 au 7.472 eV 60265.7 cm**-1 = 0.000000 + 19a -> 21a : 0.049415 (c= -0.22229586) + 19a -> 22a : 0.418988 (c= 0.64729255) + 20a -> 21a : 0.418859 (c= -0.64719293) + 20a -> 22a : 0.049650 (c= -0.22282334) + +STATE 5: E= 0.283557 au 7.716 eV 62233.6 cm**-1 = 0.000000 + 17a -> 22a : 0.490197 (c= 0.70014104) + 18a -> 21a : 0.500384 (c= 0.70737834) + +STATE 6: E= 0.287375 au 7.820 eV 63071.4 cm**-1 = 0.000000 + 17a -> 21a : 0.082412 (c= 0.28707559) + 17a -> 22a : 0.417815 (c= -0.64638612) + 18a -> 21a : 0.409209 (c= 0.63969481) + 18a -> 22a : 0.083758 (c= 0.28940966) + +STATE 7: E= 0.287380 au 7.820 eV 63072.7 cm**-1 = 0.000000 + 17a -> 21a : 0.415548 (c= -0.64462997) + 17a -> 22a : 0.083964 (c= -0.28976627) + 18a -> 21a : 0.082202 (c= 0.28670950) + 18a -> 22a : 0.411495 (c= -0.64147864) + +STATE 8: E= 0.287813 au 7.832 eV 63167.7 cm**-1 = 0.000000 + 17a -> 21a : 0.495495 (c= -0.70391370) + 18a -> 22a : 0.498225 (c= 0.70585036) + +STATE 9: E= 0.313225 au 8.523 eV 68745.0 cm**-1 = 0.000000 + 19a -> 23a : 0.915134 (c= -0.95662652) + 20a -> 23a : 0.074111 (c= 0.27223365) + +STATE 10: E= 0.313246 au 8.524 eV 68749.5 cm**-1 = 0.000000 + 19a -> 23a : 0.074111 (c= -0.27223370) + 20a -> 23a : 0.915161 (c= -0.95664056) + + +------------------------------------------ +NATURAL TRANSITION ORBITALS FOR STATE 1 +------------------------------------------ + +Making the (pseudo)densities ... done +Solving eigenvalue problem for the occupied space ... done +Solving eigenvalue problem for the virtual space ... done +Natural Transition Orbitals were saved in Benzene.s1.nto +Threshold for printing occupation numbers 0.001000 + + E= 0.200085 au 5.445 eV 43913.6 cm**-1 + 20a -> 21a : n= 0.49922801 + 19a -> 22a : n= 0.49894916 + + +------------------------------------------ +NATURAL TRANSITION ORBITALS FOR STATE 2 +------------------------------------------ + +Making the (pseudo)densities ... done +Solving eigenvalue problem for the occupied space ... done +Solving eigenvalue problem for the virtual space ... done +Natural Transition Orbitals were saved in Benzene.s2.nto +Threshold for printing occupation numbers 0.001000 + + E= 0.235657 au 6.413 eV 51720.8 cm**-1 + 20a -> 21a : n= 0.48726268 + 19a -> 22a : n= 0.48584962 + 18a -> 23a : n= 0.00397567 + 17a -> 24a : n= 0.00377178 + 16a -> 25a : n= 0.00376228 + 15a -> 26a : n= 0.00274938 + 14a -> 27a : n= 0.00223603 + 13a -> 28a : n= 0.00222833 + 12a -> 29a : n= 0.00154081 + 11a -> 30a : n= 0.00153807 + 10a -> 31a : n= 0.00134672 + 9a -> 32a : n= 0.00105478 + + +------------------------------------------ +NATURAL TRANSITION ORBITALS FOR STATE 3 +------------------------------------------ + +Making the (pseudo)densities ... done +Solving eigenvalue problem for the occupied space ... done +Solving eigenvalue problem for the virtual space ... done +Natural Transition Orbitals were saved in Benzene.s3.nto +Threshold for printing occupation numbers 0.001000 + + E= 0.274545 au 7.471 eV 60255.6 cm**-1 + 20a -> 21a : n= 0.47131920 + 19a -> 22a : n= 0.46891270 + 18a -> 23a : n= 0.01125051 + 17a -> 24a : n= 0.01064159 + 16a -> 25a : n= 0.01038361 + 15a -> 26a : n= 0.00709733 + 14a -> 27a : n= 0.00566085 + 13a -> 28a : n= 0.00554170 + 12a -> 29a : n= 0.00381777 + 11a -> 30a : n= 0.00299916 + 10a -> 31a : n= 0.00124887 + + +------------------------------------------ +NATURAL TRANSITION ORBITALS FOR STATE 4 +------------------------------------------ + +Making the (pseudo)densities ... done +Solving eigenvalue problem for the occupied space ... done +Solving eigenvalue problem for the virtual space ... done +Natural Transition Orbitals were saved in Benzene.s4.nto +Threshold for printing occupation numbers 0.001000 + + E= 0.274591 au 7.472 eV 60265.7 cm**-1 + 20a -> 21a : n= 0.47173738 + 19a -> 22a : n= 0.46842291 + 18a -> 23a : n= 0.01145471 + 17a -> 24a : n= 0.01030463 + 16a -> 25a : n= 0.01020194 + 15a -> 26a : n= 0.00750664 + 14a -> 27a : n= 0.00608349 + 13a -> 28a : n= 0.00597058 + 12a -> 29a : n= 0.00317044 + 11a -> 30a : n= 0.00218153 + 10a -> 31a : n= 0.00125288 + + +------------------------------------------ +NATURAL TRANSITION ORBITALS FOR STATE 5 +------------------------------------------ + +Making the (pseudo)densities ... done +Solving eigenvalue problem for the occupied space ... done +Solving eigenvalue problem for the virtual space ... done +Natural Transition Orbitals were saved in Benzene.s5.nto +Threshold for printing occupation numbers 0.001000 + + E= 0.283557 au 7.716 eV 62233.6 cm**-1 + 20a -> 21a : n= 0.50236744 + 19a -> 22a : n= 0.49215602 + 18a -> 23a : n= 0.00535494 + + +------------------------------------------ +NATURAL TRANSITION ORBITALS FOR STATE 6 +------------------------------------------ + +Making the (pseudo)densities ... done +Solving eigenvalue problem for the occupied space ... done +Solving eigenvalue problem for the virtual space ... done +Natural Transition Orbitals were saved in Benzene.s6.nto +Threshold for printing occupation numbers 0.001000 + + E= 0.287375 au 7.820 eV 63071.4 cm**-1 + 20a -> 21a : n= 0.50221633 + 19a -> 22a : n= 0.49250748 + 18a -> 23a : n= 0.00334408 + 17a -> 24a : n= 0.00118094 + + +------------------------------------------ +NATURAL TRANSITION ORBITALS FOR STATE 7 +------------------------------------------ + +Making the (pseudo)densities ... done +Solving eigenvalue problem for the occupied space ... done +Solving eigenvalue problem for the virtual space ... done +Natural Transition Orbitals were saved in Benzene.s7.nto +Threshold for printing occupation numbers 0.001000 + + E= 0.287380 au 7.820 eV 63072.7 cm**-1 + 20a -> 21a : n= 0.50029388 + 19a -> 22a : n= 0.49444202 + 18a -> 23a : n= 0.00334426 + 17a -> 24a : n= 0.00116815 + + +------------------------------------------ +NATURAL TRANSITION ORBITALS FOR STATE 8 +------------------------------------------ + +Making the (pseudo)densities ... done +Solving eigenvalue problem for the occupied space ... done +Solving eigenvalue problem for the virtual space ... done +Natural Transition Orbitals were saved in Benzene.s8.nto +Threshold for printing occupation numbers 0.001000 + + E= 0.287813 au 7.832 eV 63167.7 cm**-1 + 20a -> 21a : n= 0.50051402 + 19a -> 22a : n= 0.49465471 + 18a -> 23a : n= 0.00288275 + + +------------------------------------------ +NATURAL TRANSITION ORBITALS FOR STATE 9 +------------------------------------------ + +Making the (pseudo)densities ... done +Solving eigenvalue problem for the occupied space ... done +Solving eigenvalue problem for the virtual space ... done +Natural Transition Orbitals were saved in Benzene.s9.nto +Threshold for printing occupation numbers 0.001000 + + E= 0.313225 au 8.523 eV 68745.0 cm**-1 + 20a -> 21a : n= 0.99000846 + 19a -> 22a : n= 0.00405476 + 18a -> 23a : n= 0.00269415 + 17a -> 24a : n= 0.00201178 + + +------------------------------------------ +NATURAL TRANSITION ORBITALS FOR STATE 10 +------------------------------------------ + +Making the (pseudo)densities ... done +Solving eigenvalue problem for the occupied space ... done +Solving eigenvalue problem for the virtual space ... done +Natural Transition Orbitals were saved in Benzene.s10.nto +Threshold for printing occupation numbers 0.001000 + + E= 0.313246 au 8.524 eV 68749.5 cm**-1 + 20a -> 21a : n= 0.99003353 + 19a -> 22a : n= 0.00404537 + 18a -> 23a : n= 0.00267354 + 17a -> 24a : n= 0.00202206 + + +----------------------------- +TD-DFT/TDA-EXCITATION SPECTRA +----------------------------- + +Center of mass = ( 0.0090, -0.0104, 0.0009) +Calculating the Dipole integrals ... done +Transforming integrals ... done +Calculating the Linear Momentum integrals ... done +Transforming integrals ... done +Calculating angular momentum integrals ... done +Transforming integrals ... done + +----------------------------------------------------------------------------- + ABSORPTION SPECTRUM VIA TRANSITION ELECTRIC DIPOLE MOMENTS +----------------------------------------------------------------------------- +State Energy Wavelength fosc T2 TX TY TZ + (cm-1) (nm) (au**2) (au) (au) (au) +----------------------------------------------------------------------------- + 1 43913.6 227.7 0.000000032 0.00000 0.00042 -0.00025 0.00001 + 2 51720.8 193.3 0.000000374 0.00000 -0.00134 -0.00076 0.00006 + 3 60255.6 166.0 1.093960652 5.97695 0.69006 2.34524 0.02491 + 4 60265.7 165.9 1.093353392 5.97264 2.34432 -0.69049 0.00563 + 5 62233.6 160.7 0.000000115 0.00000 0.00036 -0.00066 0.00021 + 6 63071.4 158.6 0.000000049 0.00000 0.00035 -0.00023 0.00027 + 7 63072.7 158.5 0.000000040 0.00000 0.00024 0.00022 0.00033 + 8 63167.7 158.3 0.005814223 0.03030 -0.00122 -0.00165 0.17406 + 9 68745.0 145.5 0.000000017 0.00000 0.00016 -0.00023 -0.00000 + 10 68749.5 145.5 0.000000017 0.00000 0.00023 0.00016 0.00000 + +----------------------------------------------------------------------------- + ABSORPTION SPECTRUM VIA TRANSITION VELOCITY DIPOLE MOMENTS +----------------------------------------------------------------------------- +State Energy Wavelength fosc P2 PX PY PZ + (cm-1) (nm) (au**2) (au) (au) (au) +----------------------------------------------------------------------------- + 1 43913.6 227.7 0.000000084 0.00000 -0.00012 0.00011 -0.00000 + 2 51720.8 193.3 0.000000142 0.00000 0.00022 -0.00004 -0.00002 + 3 60255.6 166.0 0.191942586 0.07905 -0.07914 -0.26977 -0.00287 + 4 60265.7 165.9 0.191230877 0.07877 -0.26925 0.07918 -0.00065 + 5 62233.6 160.7 0.000000040 0.00000 -0.00004 0.00008 -0.00009 + 6 63071.4 158.6 0.000000020 0.00000 -0.00004 0.00003 -0.00008 + 7 63072.7 158.5 0.000000019 0.00000 -0.00003 -0.00003 -0.00008 + 8 63167.7 158.3 0.006633079 0.00286 0.00032 0.00050 -0.05351 + 9 68745.0 145.5 0.000000006 0.00000 -0.00003 0.00004 0.00000 + 10 68749.5 145.5 0.000000006 0.00000 -0.00004 -0.00003 -0.00000 + +------------------------------------------------------------------- + CD SPECTRUM +------------------------------------------------------------------- +State Energy Wavelength R MX MY MZ + (cm-1) (nm) (1e40*cgs) (au) (au) (au) +------------------------------------------------------------------- + 1 43913.6 227.7 -0.00000 0.00000 0.00001 -0.00001 + 2 51720.8 193.3 -0.00000 -0.00000 0.00000 -0.00005 + 3 60255.6 166.0 0.00116 -0.00000 0.00000 -0.00000 + 4 60265.7 165.9 -0.00114 -0.00000 -0.00000 -0.00000 + 5 62233.6 160.7 0.00001 0.00000 -0.00002 0.00000 + 6 63071.4 158.6 0.00001 0.00003 -0.00004 -0.00001 + 7 63072.7 158.5 0.00000 0.00004 0.00001 -0.00000 + 8 63167.7 158.3 -0.00000 0.00001 0.00000 0.00000 + 9 68745.0 145.5 -0.00360 0.18593 0.16299 0.00241 + 10 68749.5 145.5 0.00363 0.16292 -0.18579 -0.00086 + +------------------------------------------------------------------- + CD SPECTRUM VIA TRANSITION VELOCITY DIPOLE MOMENTS +------------------------------------------------------------------- +State Energy Wavelength R MX MY MZ + (cm-1) (nm) (1e40*cgs) (au) (au) (au) +------------------------------------------------------------------- + 1 43913.6 227.7 0.00000 0.00000 0.00001 -0.00001 + 2 51720.8 193.3 0.00000 -0.00000 0.00000 -0.00005 + 3 60255.6 166.0 -0.00049 -0.00000 0.00000 -0.00000 + 4 60265.7 165.9 0.00047 -0.00000 -0.00000 -0.00000 + 5 62233.6 160.7 -0.00000 0.00000 -0.00002 0.00000 + 6 63071.4 158.6 -0.00000 0.00003 -0.00004 -0.00001 + 7 63072.7 158.5 -0.00000 0.00004 0.00001 -0.00000 + 8 63167.7 158.3 0.00000 0.00001 0.00000 0.00000 + 9 68745.0 145.5 0.00211 0.18593 0.16299 0.00241 + 10 68749.5 145.5 -0.00210 0.16292 -0.18579 -0.00086 + +Total run time: 5.534 sec + + *** ORCA-CIS/TD-DFT FINISHED WITHOUT ERROR *** + +Maximum memory used throughout the entire CIS-calculation: 46.1 MB + +----------------------- +CIS/TD-DFT TOTAL ENERGY +----------------------- + + E(SCF) = -231.969471862 Eh + DE(CIS) = 0.200085061 Eh (Root 1) + ----------------------------- --------- + E(tot) = -231.769386801 Eh + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -231.769386801042 +------------------------- -------------------- + +-------------------------------------------------------------------------- +WARNING: There was an error initializing an OpenFabrics device. + + Local host: kennedy74 + Local device: mlx5_0 +-------------------------------------------------------------------------- + + + ************************************************************ + * Program running with 16 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + + +------------------------ +TD-DFT GRADIENT XC SETUP +------------------------ + +Building densities ... done +Calculating rho(r) on the grid ... done +Building xc-kernel on the grid ... done +Building xc 3rd derivative on the grid ... done + *** TD-DFT GRADIENT CALCULATION INITIALIZED *** + +------------------- +TD-DFT/TDA GRADIENT +------------------- + +Reference wavefunction ... RHF +State of interest ... 1 +Basis dimension ... 114 +DFT-XC contribution needed ... YES +RI-approximation ... OFF +CIS-vectors being read from ... Benzene.cis + + => Number of Vectors found: 10 + => Orbital Window: 6...20 -> 21...113 + +Reading the CIS file ... done +Norm of the CI vector ... 1.000000000 +Reading the CPCM file ... done +Making the CIS (pseudo)densities ... done +Making operators G(D) and Q(T) ... done +Transforming the Fock operators ... done +Making the frozen-core relaxed density ... done +Constructing the G(H) operator ... done +Transforming the G(H) operator ... done +Calculating the CIS Lagrangian ... done +Solving the Z-vector equations ... [kennedy74:46505] 15 more processes have sent help message help-mpi-btl-openib.txt / error in device init +[kennedy74:46505] Set MCA parameter "orte_base_help_aggregate" to 0 to see all help / error messages +done +Finalizing the relaxed density ... done +Storing the relaxed density ... done +Constructing the G(Z) operator ... done +Transforming the G(Z) operator ... done +Making the W-matrix ... done +Finalizing the W-matrix ... done +Transforming the W-matrix ... done +Nuclear repulsion gradient ... done +One-Electron gradient ... done +Prescreening matrices ... done +Two-Electron gradient (4-center) ... done +Exchange-Correlation gradient ... done +LR-CPCM gradient ... done + + --------------------------- + EXCITED STATE GRADIENT DONE + --------------------------- + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : -0.005166977 0.000835593 -0.000023984 + 2 C : -0.001916495 0.004882845 0.000034792 + 3 C : 0.003329454 0.004101985 0.000059740 + 4 C : 0.005164609 -0.000807344 0.000023923 + 5 C : 0.001901951 -0.004899077 -0.000037998 + 6 C : -0.003313489 -0.004109094 -0.000056455 + 7 H : 0.000319827 -0.000059731 -0.000000411 + 8 H : 0.000118830 -0.000302242 0.000000940 + 9 H : -0.000208594 -0.000253295 -0.000000985 + 10 H : -0.000320355 0.000052746 0.000000600 + 11 H : -0.000116242 0.000303901 0.000001795 + 12 H : 0.000207476 0.000253720 -0.000001957 + +Difference to translation invariance: + : -0.0000000058 0.0000000057 0.0000000008 + +Difference to rotation invariance: + : -0.0000596593 0.0000706685 -0.0001137791 + +Norm of the cartesian gradient ... 0.0128948842 +RMS gradient ... 0.0021491474 +MAX gradient ... 0.0051669773 + +------------------------------------------------------------------------------ + RELAXED CIS/TDA DENSITY POPULATION ANALYSIS + IROOT 1 +------------------------------------------------------------------------------ +------------------------------------------------------------------------------ + ORCA POPULATION ANALYSIS +------------------------------------------------------------------------------ +Input electron density ... Benzene.cisp +BaseName (.gbw .S,...) ... Benzene + +------- +TIMINGS +------- + +Total TD-DFT gradient time ... 7.933 sec + +Fock matrix formation .... 1.085 sec ( 13.7%) + Coulomb formation .... 0.670 sec ( 61.8% of F) + XC integration .... 0.415 sec ( 38.2% of F) +Z-vector equation .... 3.332 sec ( 42.0%) +One electron gradient .... 0.066 sec ( 0.8%) +Prescreening matrices .... 0.093 sec ( 1.2%) +Two electron gradient .... 0.469 sec ( 5.9%) +XC gradient .... 0.887 sec ( 11.2%) +CPCM gradient .... 0.098 sec ( 1.2%) + A-Matrix (El+Nuc) .... 0.036 sec ( 0.5%) + Potential .... 0.062 sec ( 0.8%) +LR-CPCM gradient .... 0.786 sec ( 9.9%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 79.2 MB +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (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 .... 12 +Number of internal coordinates .... 54 +Current Energy .... -231.769386801 Eh +Current gradient norm .... 0.012894884 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 .... 0.999726108 +Lowest eigenvalues of augmented Hessian: + -0.000282909 0.026232173 0.026234838 0.026235274 0.026235852 +Length of the computed step .... 0.023409599 +The final length of the internal step .... 0.023409599 +Converting the step to cartesian space: + Initial RMS(Int)= 0.0031856429 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0051854581 RMS(Int)= 1.4809525870 + Iter 1: RMS(Cart)= 0.0000000838 RMS(Int)= 0.0000000566 +done +Storing new coordinates .... done + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0047359638 0.0000050000 NO + RMS gradient 0.0016463206 0.0001000000 NO + MAX gradient 0.0049374103 0.0003000000 NO + RMS step 0.0031856429 0.0020000000 NO + MAX step 0.0095142884 0.0040000000 NO + ........................................................ + Max(Bonds) 0.0050 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(C 1,C 0) 1.4187 -0.004918 0.0050 1.4237 + 2. B(C 2,C 1) 1.4186 -0.004937 0.0050 1.4237 + 3. B(C 3,C 2) 1.4186 -0.004923 0.0050 1.4237 + 4. B(C 4,C 3) 1.4187 -0.004928 0.0050 1.4237 + 5. B(C 5,C 4) 1.4186 -0.004928 0.0050 1.4237 + 6. B(C 5,C 0) 1.4186 -0.004934 0.0050 1.4236 + 7. B(H 6,C 0) 1.0853 0.000325 -0.0006 1.0847 + 8. B(H 7,C 1) 1.0853 0.000325 -0.0006 1.0847 + 9. B(H 8,C 2) 1.0853 0.000328 -0.0006 1.0847 + 10. B(H 9,C 3) 1.0853 0.000325 -0.0006 1.0847 + 11. B(H 10,C 4) 1.0853 0.000325 -0.0006 1.0847 + 12. B(H 11,C 5) 1.0853 0.000328 -0.0006 1.0847 + 13. A(C 1,C 0,C 5) 120.00 -0.000011 0.00 120.00 + 14. A(C 1,C 0,H 6) 120.00 -0.000001 0.00 120.00 + 15. A(C 5,C 0,H 6) 120.00 0.000012 -0.00 120.00 + 16. A(C 2,C 1,H 7) 120.00 0.000007 -0.00 120.00 + 17. A(C 0,C 1,C 2) 119.99 -0.000003 0.00 119.99 + 18. A(C 0,C 1,H 7) 120.00 -0.000004 0.00 120.00 + 19. A(C 3,C 2,H 8) 119.99 -0.000008 0.00 119.99 + 20. A(C 1,C 2,H 8) 120.00 -0.000008 0.00 120.00 + 21. A(C 1,C 2,C 3) 120.01 0.000016 -0.00 120.00 + 22. A(C 4,C 3,H 9) 120.00 0.000008 -0.00 120.00 + 23. A(C 2,C 3,H 9) 120.00 0.000007 -0.00 120.00 + 24. A(C 2,C 3,C 4) 120.00 -0.000015 0.00 120.00 + 25. A(C 3,C 4,H 10) 120.00 -0.000003 0.00 120.01 + 26. A(C 3,C 4,C 5) 119.99 0.000000 -0.00 119.99 + 27. A(C 5,C 4,H 10) 120.00 0.000002 -0.00 120.00 + 28. A(C 0,C 5,C 4) 120.00 0.000013 -0.00 120.00 + 29. A(C 4,C 5,H 11) 120.00 -0.000007 0.00 120.00 + 30. A(C 0,C 5,H 11) 119.99 -0.000005 0.00 119.99 + 31. D(H 7,C 1,C 0,C 5) -180.00 0.000001 -0.00 -180.00 + 32. D(H 7,C 1,C 0,H 6) 0.01 -0.000000 0.00 0.01 + 33. D(C 2,C 1,C 0,H 6) -180.00 -0.000001 0.00 -180.00 + 34. D(C 2,C 1,C 0,C 5) 0.00 0.000000 -0.00 -0.00 + 35. D(H 8,C 2,C 1,C 0) 180.00 -0.000001 0.00 180.00 + 36. D(C 3,C 2,C 1,C 0) -0.00 -0.000001 0.00 -0.00 + 37. D(C 3,C 2,C 1,H 7) 180.00 -0.000001 0.00 180.00 + 38. D(H 8,C 2,C 1,H 7) -0.00 -0.000002 0.00 -0.00 + 39. D(H 9,C 3,C 2,H 8) 0.00 0.000000 -0.00 0.00 + 40. D(H 9,C 3,C 2,C 1) -180.00 -0.000001 0.00 -179.99 + 41. D(C 4,C 3,C 2,H 8) -180.00 0.000001 -0.00 -180.00 + 42. D(C 4,C 3,C 2,C 1) 0.00 0.000000 -0.00 -0.00 + 43. D(H 10,C 4,C 3,C 2) -180.00 0.000000 -0.00 -180.00 + 44. D(C 5,C 4,C 3,H 9) 180.00 0.000001 -0.00 180.00 + 45. D(C 5,C 4,C 3,C 2) 0.00 -0.000000 0.00 0.00 + 46. D(H 10,C 4,C 3,H 9) 0.00 0.000001 -0.00 -0.00 + 47. D(H 11,C 5,C 4,H 10) -0.01 -0.000000 0.00 -0.01 + 48. D(C 0,C 5,C 4,H 10) 179.99 -0.000000 0.00 180.00 + 49. D(C 0,C 5,C 4,C 3) -0.01 -0.000000 0.00 -0.00 + 50. D(H 11,C 5,C 0,H 6) 0.00 0.000001 -0.00 0.00 + 51. D(H 11,C 5,C 0,C 1) -179.99 -0.000000 0.00 -179.99 + 52. D(H 11,C 5,C 4,C 3) 179.99 0.000000 -0.00 179.99 + 53. D(C 4,C 5,C 0,H 6) -180.00 0.000001 -0.00 -180.00 + 54. D(C 4,C 5,C 0,C 1) 0.00 -0.000000 0.00 0.00 + ---------------------------------------------------------------------------- +-------------------------------------------------------------------------- +WARNING: There was an error initializing an OpenFabrics device. + + Local host: kennedy74 + Local device: mlx5_0 +-------------------------------------------------------------------------- +[kennedy74:46633] 15 more processes have sent help message help-mpi-btl-openib.txt / error in device init +[kennedy74:46633] Set MCA parameter "orte_base_help_aggregate" to 0 to see all help / error messages + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 3 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 1.411161 -0.226314 0.005648 + C 0.516814 -1.333932 -0.009005 + C -0.889597 -1.113032 -0.014159 + C -1.401606 0.215331 -0.004645 + C -0.507259 1.322938 0.010036 + C 0.899159 1.102043 0.015129 + H 2.482765 -0.394571 0.009496 + H 0.906931 -2.346061 -0.016210 + H -1.571179 -1.956823 -0.025310 + H -2.473217 0.383541 -0.008485 + H -0.897350 2.335077 0.017340 + H 1.580726 1.945846 0.026173 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 2.666708 -0.427671 0.010674 + 1 C 6.0000 0 12.011 0.976637 -2.520767 -0.017017 + 2 C 6.0000 0 12.011 -1.681095 -2.103326 -0.026758 + 3 C 6.0000 0 12.011 -2.648651 0.406916 -0.008777 + 4 C 6.0000 0 12.011 -0.958581 2.499991 0.018966 + 5 C 6.0000 0 12.011 1.699165 2.082560 0.028589 + 6 H 1.0000 0 1.008 4.691747 -0.745631 0.017945 + 7 H 1.0000 0 1.008 1.713852 -4.433413 -0.030632 + 8 H 1.0000 0 1.008 -2.969097 -3.697859 -0.047829 + 9 H 1.0000 0 1.008 -4.673702 0.724787 -0.016034 + 10 H 1.0000 0 1.008 -1.695746 4.412656 0.032767 + 11 H 1.0000 0 1.008 2.987140 3.677116 0.049459 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.423688920428 0.00000000 0.00000000 + C 2 1 0 1.423662959143 119.99331852 0.00000000 + C 3 2 1 1.423654128827 120.00259317 0.00000000 + C 4 3 2 1.423680444484 120.00381563 0.00000000 + C 1 2 3 1.423645876276 120.00423952 0.00000000 + H 1 2 3 1.084739966539 119.99620458 180.00488111 + H 2 1 3 1.084733963545 120.00413859 180.00193608 + H 3 2 1 1.084739744271 120.00411044 180.00084483 + H 4 3 2 1.084739457991 119.99719326 180.00538397 + H 5 4 3 1.084734458305 120.00535788 180.00327632 + H 6 1 2 1.084739067960 119.99443672 180.00733680 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.690382159507 0.00000000 0.00000000 + C 2 1 0 2.690333099789 119.99331852 0.00000000 + C 3 2 1 2.690316412910 120.00259317 0.00000000 + C 4 3 2 2.690366142294 120.00381563 0.00000000 + C 1 2 3 2.690300817847 120.00423952 0.00000000 + H 1 2 3 2.049861463277 119.99620458 180.00488111 + H 2 1 3 2.049850119263 120.00413859 180.00193608 + H 3 2 1 2.049861043251 120.00411044 180.00084483 + H 4 3 2 2.049860502261 119.99719326 180.00538397 + H 5 4 3 2.049851054223 120.00535788 180.00327632 + H 6 1 2 2.049859765210 119.99443672 180.00733680 + +-------------------------------------------------------------------------- +WARNING: There was an error initializing an OpenFabrics device. + + Local host: kennedy74 + Local device: mlx5_0 +-------------------------------------------------------------------------- + + + ************************************************************ + * Program running with 16 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021 +------------------------------------------------------------------------------ + + +Reading SHARK input file Benzene.SHARKINP.tmp ... ok +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 12 +Number of basis functions ... 114 +Number of shells ... 54 +Maximum angular momentum ... 2 +Integral batch strategy ... SHARK/LIBINT Hybrid +RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) +Printlevel ... 1 +Contraction scheme used ... SEGMENTED contraction +Coulomb Range Separation ... NOT USED +Exchange Range Separation ... NOT USED +Finite Nucleus Model ... NOT USED +Auxiliary Coulomb fitting basis ... NOT available +Auxiliary J/K fitting basis ... NOT available +Auxiliary Correlation fitting basis ... NOT available +Auxiliary 'external' fitting basis ... NOT available +Integral threshold ... 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 = 54 +Organizing shell pair data ... done ( 0.0 sec) +Shell pair information +Total number of shell pairs ... 1485 +Shell pairs after pre-screening ... 1434 +Total number of primitive shell pairs ... 7404 +Primitive shell pairs kept ... 5295 + la=0 lb=0: 447 shell pairs + la=1 lb=0: 516 shell pairs + la=1 lb=1: 162 shell pairs + la=2 lb=0: 180 shell pairs + la=2 lb=1: 108 shell pairs + la=2 lb=2: 21 shell pairs + +Calculating one electron integrals ... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 199.968353658497 Eh + +SHARK setup successfully completed in 0.2 seconds + +Maximum memory used throughout the entire GTOINT-calculation: 9.1 MB +[kennedy74:46735] 15 more processes have sent help message help-mpi-btl-openib.txt / error in device init +[kennedy74:46735] Set MCA parameter "orte_base_help_aggregate" to 0 to see all help / error messages +-------------------------------------------------------------------------- +WARNING: There was an error initializing an OpenFabrics device. + + Local host: kennedy74 + Local device: mlx5_0 +-------------------------------------------------------------------------- + + + ************************************************************ + * Program running with 16 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 6.388e-04 +Time for diagonalization ... 0.002 sec +Threshold for overlap eigenvalues ... 1.000e-08 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.007 sec +Total time needed ... 0.010 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 ... 55604 +Total number of batches ... 872 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4634 +Time for grid setup = 0.262 sec + + +-------------------- +CPCM SOLVATION MODEL +-------------------- +CPCM parameters: + Epsilon ... 2.3741 + Refrac ... 1.4970 + Rsolv ... 1.3000 + Surface type ... GAUSSIAN VDW + Epsilon function type ... CPCM +Radii: + Radius for C used is 3.8550 Bohr (= 2.0400 Ang.) + Radius for H used is 2.4944 Bohr (= 1.3200 Ang.) +Calculating surface ... done! ( 0.0s) +GEPOL surface points ... 704 +GEPOL Volume ... 769.3936 +GEPOL Surface-area ... 446.4833 +Calculating surface distance matrix ... done! ( 0.0s) +Performing Cholesky decomposition & store ... done! ( 0.0s) +Overall time for CPCM initialization ... 0.1s +-------------- +SCF ITERATIONS +-------------- +ITER Energy Delta-E Max-DP RMS-DP [F,P] + *** Starting incremental Fock matrix formation *** + *** Initiating the SOSCF procedure *** + *** Re-Reading the Fockian *** + *** Removing any level shift *** +ITER Energy Delta-E Grad Rot Max-DP RMS-DP + 0 -231.96799406 -231.9679940613 0.001301 0.001301 0.001382 0.000088 + *** Restarting incremental Fock matrix formation *** + 1 -231.96802240 -0.0000283358 0.000407 0.000598 0.000641 0.000044 + 2 -231.96802398 -0.0000015836 0.000294 0.000241 0.000244 0.000016 + 3 -231.96802540 -0.0000014211 0.000013 0.000013 0.000020 0.000001 + ***Gradient check signals convergence*** + ***Rediagonalizing the Fockian in SOSCF/NRSCF*** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 4 CYCLES * + ***************************************************** + +Total Energy : -231.96802541 Eh -6312.17088 eV + Last Energy change ... -3.9281e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 2.2698e-06 Tolerance : 1.0000e-07 + **** THE GBW FILE WAS UPDATED (Benzene.gbw) **** + **** DENSITY Benzene.scfp WAS UPDATED **** + **** ENERGY FILE WAS UPDATED (Benzene.en.tmp) **** + **** THE GBW FILE WAS UPDATED (Benzene.gbw) **** + **** DENSITY Benzene.scfp WAS UPDATED **** +Total SCF time: 0 days 0 hours 0 min 4 sec +[kennedy74:46837] 15 more processes have sent help message help-mpi-btl-openib.txt / error in device init +[kennedy74:46837] Set MCA parameter "orte_base_help_aggregate" to 0 to see all help / error messages + +Maximum memory used throughout the entire SCF-calculation: 230.3 MB +-------------------------------------------------------------------------- +WARNING: There was an error initializing an OpenFabrics device. + + Local host: kennedy74 + Local device: mlx5_0 +-------------------------------------------------------------------------- + + + ************************************************************ + * Program running with 16 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA TD-DFT/TDA CALCULATION +------------------------------------------------------------------------------ + +Input orbitals are from ... Benzene.gbw +CI-vector output ... Benzene.cis +Tamm-Dancoff approximation ... operative +CIS-Integral strategy ... AO-integrals +Integral handling ... AO integral Direct +Max. core memory used ... 2000 MB +Reference state ... RHF +Generation of triplets ... off +Follow IRoot ... off +Number of operators ... 1 +Orbital ranges used for CIS calculation: + Operator 0: Orbitals 6... 20 to 21...113 +XAS localization array: + Operator 0: Orbitals -1... -1 + +------------------- +XC-INTEGRATION GRID +------------------- + +General Integration Accuracy IntAcc ... 3.467 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 1 (Lebedev-50) +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 ... 8122 +Total number of batches ... 132 +Average number of points per batch ... 61 +Average number of grid points per atom ... 677 + +--------------- +TD-DFT XC SETUP +--------------- + +DFT calculation ... on +Name of the grid file ... Benzene.grid_cis.tmp +Exchange functional (TD-DFT) ... PBE + PBE kappa parameter XKappa (TD-DFT) ... 0.804000 + PBE mue parameter XMuePBE (TD-DFT) ... 0.219520 +Correlation functional (TD-DFT) ... PBE + PBE beta parameter CBetaPBE (TD-DFT) ... 0.066725 + LDA part of GGA corr. LDAOpt (TD-DFT) ... PW91-LDA +Hybrid DFT ... on + Exchange mixing (TD-DFT) ... 0.250 + GGA exch. scaling (TD-DFT) ... 0.750 + GGA corr. scaling (TD-DFT) ... 1.000 + +Building densities ... done +Calculating rho(r) on the grid ... done +Building xc-kernel on the grid ... done + *** TD-DFT CALCULATION INITIALIZED *** + +----------------------------- + LR-CPCM (equilibrium) +----------------------------- + +Setting up LR-CPCM ... done + +------------------------ +DAVIDSON-DIAGONALIZATION +------------------------ + +Dimension of the eigenvalue problem ... 1395 +Number of roots to be determined ... 10 +Maximum size of the expansion space ... 100 +Maximum number of iterations ... 100 +Convergence tolerance for the residual ... 2.500e-07 +Convergence tolerance for the energies ... 2.500e-07 +Orthogonality tolerance ... 1.000e-14 +Level Shift ... 0.000e+00 +Constructing the preconditioner ... o.k. +Building the initial guess ... o.k. +Number of trial vectors determined ... 100 + + + ****Iteration 0**** + + Memory handling for direct AO based CIS: + Memory per vector needed ... 1 MB + Memory needed ... 8 MB + Memory available ... 2000 MB + Number of vectors per batch ... 2000 + Number of batches ... 1 + Time for densities: 0.009 + SHARK[1a] + Time for J+K (Direct): 1.455 + Time for XC-Integration: 0.156 + Time for LR-CPCM terms: 0.229 + Time for Sigma-Completion: 0.027 + Size of expansion space: 30 + Lowest Energy : 0.200179955135 + Maximum Energy change : 0.322734350463 (vector 9) + Maximum residual norm : 0.045487278254 + + ****Iteration 1**** + Time for densities: 0.003 + SHARK[1a] + Time for J+K (Direct): 0.411 +[kennedy74:46978] 15 more processes have sent help message help-mpi-btl-openib.txt / error in device init +[kennedy74:46978] Set MCA parameter "orte_base_help_aggregate" to 0 to see all help / error messages + Time for XC-Integration: 0.061 + Time for LR-CPCM terms: 0.148 + Time for Sigma-Completion: 0.009 + Size of expansion space: 40 + Lowest Energy : 0.198496726587 + Maximum Energy change : 0.028294118500 (vector 6) + Maximum residual norm : 0.000335960623 + + ****Iteration 2**** + Time for densities: 0.004 + SHARK[1a] + Time for J+K (Direct): 0.409 + Time for XC-Integration: 0.060 + Time for LR-CPCM terms: 0.148 + Time for Sigma-Completion: 0.025 + Size of expansion space: 50 + Lowest Energy : 0.198486974092 + Maximum Energy change : 0.000446588128 (vector 3) + Maximum residual norm : 0.000006619917 + + ****Iteration 3**** + Time for densities: 0.004 + SHARK[1a] + Time for J+K (Direct): 0.408 + Time for XC-Integration: 0.060 + Time for LR-CPCM terms: 0.159 + Time for Sigma-Completion: 0.009 + Size of expansion space: 60 + Lowest Energy : 0.198486958444 + Maximum Energy change : 0.000005987346 (vector 3) + Maximum residual norm : 0.000000079862 + + *** CONVERGENCE OF RESIDUAL NORM REACHED *** + +Storing the converged CI vectors ... Benzene.cis1 + + *** DAVIDSON DONE *** + +Total time for solving the CIS problem: 5.341sec + +------------------------------------ +TD-DFT/TDA EXCITED STATES (SINGLETS) +------------------------------------ + +the weight of the individual excitations are printed if larger than 1.0e-02 + +STATE 1: E= 0.198487 au 5.401 eV 43562.9 cm**-1 = 0.000000 + 19a -> 22a : 0.489452 (c= -0.69960840) + 20a -> 21a : 0.489652 (c= -0.69975124) + +STATE 2: E= 0.234182 au 6.372 eV 51397.0 cm**-1 = 0.000000 + 19a -> 21a : 0.476410 (c= -0.69022484) + 20a -> 22a : 0.476921 (c= 0.69059455) + +STATE 3: E= 0.272870 au 7.425 eV 59888.0 cm**-1 = 0.000000 + 19a -> 21a : 0.315110 (c= -0.56134623) + 19a -> 22a : 0.153788 (c= 0.39215789) + 20a -> 21a : 0.153849 (c= -0.39223579) + 20a -> 22a : 0.314131 (c= -0.56047389) + +STATE 4: E= 0.272914 au 7.426 eV 59897.6 cm**-1 = 0.000000 + 19a -> 21a : 0.153565 (c= 0.39187374) + 19a -> 22a : 0.314632 (c= 0.56092057) + 20a -> 21a : 0.314568 (c= -0.56086355) + 20a -> 22a : 0.154042 (c= 0.39248231) + +STATE 5: E= 0.282766 au 7.694 eV 62060.0 cm**-1 = 0.000000 + 17a -> 22a : 0.491374 (c= 0.70098066) + 18a -> 21a : 0.499415 (c= 0.70669322) + +STATE 6: E= 0.286602 au 7.799 eV 62901.9 cm**-1 = 0.000000 + 17a -> 21a : 0.265706 (c= -0.51546668) + 17a -> 22a : 0.228757 (c= -0.47828582) + 18a -> 21a : 0.225516 (c= 0.47488575) + 18a -> 22a : 0.273153 (c= -0.52264028) + +STATE 7: E= 0.286608 au 7.799 eV 62903.2 cm**-1 = 0.000000 + 17a -> 21a : 0.233524 (c= 0.48324297) + 17a -> 22a : 0.271475 (c= -0.52103263) + 18a -> 21a : 0.267285 (c= 0.51699586) + 18a -> 22a : 0.220864 (c= 0.46996144) + +STATE 8: E= 0.287108 au 7.813 eV 63013.0 cm**-1 = 0.000000 + 17a -> 21a : 0.494394 (c= 0.70313125) + 18a -> 22a : 0.499614 (c= -0.70683357) + +STATE 9: E= 0.313175 au 8.522 eV 68734.0 cm**-1 = 0.000000 + 19a -> 23a : 0.816326 (c= -0.90350784) + 20a -> 23a : 0.172709 (c= -0.41558219) + +STATE 10: E= 0.313197 au 8.523 eV 68738.8 cm**-1 = 0.000000 + 19a -> 23a : 0.172710 (c= 0.41558440) + 20a -> 23a : 0.816353 (c= -0.90352231) + + +------------------------------------------ +NATURAL TRANSITION ORBITALS FOR STATE 1 +------------------------------------------ + +Making the (pseudo)densities ... done +Solving eigenvalue problem for the occupied space ... done +Solving eigenvalue problem for the virtual space ... done +Natural Transition Orbitals were saved in Benzene.s1.nto +Threshold for printing occupation numbers 0.001000 + + E= 0.198487 au 5.401 eV 43562.9 cm**-1 + 20a -> 21a : n= 0.49920740 + 19a -> 22a : n= 0.49899098 + + +------------------------------------------ +NATURAL TRANSITION ORBITALS FOR STATE 2 +------------------------------------------ + +Making the (pseudo)densities ... done +Solving eigenvalue problem for the occupied space ... done +Solving eigenvalue problem for the virtual space ... done +Natural Transition Orbitals were saved in Benzene.s2.nto +Threshold for printing occupation numbers 0.001000 + + E= 0.234182 au 6.372 eV 51397.0 cm**-1 + 20a -> 21a : n= 0.48715151 + 19a -> 22a : n= 0.48566801 + 18a -> 23a : n= 0.00408695 + 17a -> 24a : n= 0.00382135 + 16a -> 25a : n= 0.00381067 + 15a -> 26a : n= 0.00280051 + 14a -> 27a : n= 0.00228187 + 13a -> 28a : n= 0.00227368 + 12a -> 29a : n= 0.00152228 + 11a -> 30a : n= 0.00151929 + 10a -> 31a : n= 0.00133277 + 9a -> 32a : n= 0.00107461 + + +------------------------------------------ +NATURAL TRANSITION ORBITALS FOR STATE 3 +------------------------------------------ + +Making the (pseudo)densities ... done +Solving eigenvalue problem for the occupied space ... done +Solving eigenvalue problem for the virtual space ... done +Natural Transition Orbitals were saved in Benzene.s3.nto +Threshold for printing occupation numbers 0.001000 + + E= 0.272870 au 7.425 eV 59888.0 cm**-1 + 20a -> 21a : n= 0.47132875 + 19a -> 22a : n= 0.46876100 + 18a -> 23a : n= 0.01133663 + 17a -> 24a : n= 0.01087298 + 16a -> 25a : n= 0.01044625 + 15a -> 26a : n= 0.00706605 + 14a -> 27a : n= 0.00555313 + 13a -> 28a : n= 0.00538917 + 12a -> 29a : n= 0.00387948 + 11a -> 30a : n= 0.00305501 + 10a -> 31a : n= 0.00124059 + + +------------------------------------------ +NATURAL TRANSITION ORBITALS FOR STATE 4 +------------------------------------------ + +Making the (pseudo)densities ... done +Solving eigenvalue problem for the occupied space ... done +Solving eigenvalue problem for the virtual space ... done +Natural Transition Orbitals were saved in Benzene.s4.nto +Threshold for printing occupation numbers 0.001000 + + E= 0.272914 au 7.426 eV 59897.6 cm**-1 + 20a -> 21a : n= 0.47170638 + 19a -> 22a : n= 0.46831412 + 18a -> 23a : n= 0.01159413 + 17a -> 24a : n= 0.01047291 + 16a -> 25a : n= 0.01020867 + 15a -> 26a : n= 0.00759016 + 14a -> 27a : n= 0.00600780 + 13a -> 28a : n= 0.00591885 + 12a -> 29a : n= 0.00309019 + 11a -> 30a : n= 0.00206827 + 10a -> 31a : n= 0.00124211 + + +------------------------------------------ +NATURAL TRANSITION ORBITALS FOR STATE 5 +------------------------------------------ + +Making the (pseudo)densities ... done +Solving eigenvalue problem for the occupied space ... done +Solving eigenvalue problem for the virtual space ... done +Natural Transition Orbitals were saved in Benzene.s5.nto +Threshold for printing occupation numbers 0.001000 + + E= 0.282766 au 7.694 eV 62060.0 cm**-1 + 20a -> 21a : n= 0.50121419 + 19a -> 22a : n= 0.49314046 + 18a -> 23a : n= 0.00552312 + + +------------------------------------------ +NATURAL TRANSITION ORBITALS FOR STATE 6 +------------------------------------------ + +Making the (pseudo)densities ... done +Solving eigenvalue problem for the occupied space ... done +Solving eigenvalue problem for the virtual space ... done +Natural Transition Orbitals were saved in Benzene.s6.nto +Threshold for printing occupation numbers 0.001000 + + E= 0.286602 au 7.799 eV 62901.9 cm**-1 + 20a -> 21a : n= 0.50290542 + 19a -> 22a : n= 0.49176520 + 18a -> 23a : n= 0.00341643 + 17a -> 24a : n= 0.00117427 + + +------------------------------------------ +NATURAL TRANSITION ORBITALS FOR STATE 7 +------------------------------------------ + +Making the (pseudo)densities ... done +Solving eigenvalue problem for the occupied space ... done +Solving eigenvalue problem for the virtual space ... done +Natural Transition Orbitals were saved in Benzene.s7.nto +Threshold for printing occupation numbers 0.001000 + + E= 0.286608 au 7.799 eV 62903.2 cm**-1 + 20a -> 21a : n= 0.50692604 + 19a -> 22a : n= 0.48775666 + 18a -> 23a : n= 0.00341608 + 17a -> 24a : n= 0.00115370 + + +------------------------------------------ +NATURAL TRANSITION ORBITALS FOR STATE 8 +------------------------------------------ + +Making the (pseudo)densities ... done +Solving eigenvalue problem for the occupied space ... done +Solving eigenvalue problem for the virtual space ... done +Natural Transition Orbitals were saved in Benzene.s8.nto +Threshold for printing occupation numbers 0.001000 + + E= 0.287108 au 7.813 eV 63013.0 cm**-1 + 20a -> 21a : n= 0.50811994 + 19a -> 22a : n= 0.48705956 + 18a -> 23a : n= 0.00289824 + + +------------------------------------------ +NATURAL TRANSITION ORBITALS FOR STATE 9 +------------------------------------------ + +Making the (pseudo)densities ... done +Solving eigenvalue problem for the occupied space ... done +Solving eigenvalue problem for the virtual space ... done +Natural Transition Orbitals were saved in Benzene.s9.nto +Threshold for printing occupation numbers 0.001000 + + E= 0.313175 au 8.522 eV 68734.0 cm**-1 + 20a -> 21a : n= 0.98980653 + 19a -> 22a : n= 0.00411951 + 18a -> 23a : n= 0.00269972 + 17a -> 24a : n= 0.00211592 + + +------------------------------------------ +NATURAL TRANSITION ORBITALS FOR STATE 10 +------------------------------------------ + +Making the (pseudo)densities ... done +Solving eigenvalue problem for the occupied space ... done +Solving eigenvalue problem for the virtual space ... done +Natural Transition Orbitals were saved in Benzene.s10.nto +Threshold for printing occupation numbers 0.001000 + + E= 0.313197 au 8.523 eV 68738.8 cm**-1 + 20a -> 21a : n= 0.98983222 + 19a -> 22a : n= 0.00410952 + 18a -> 23a : n= 0.00267889 + 17a -> 24a : n= 0.00212644 + + +----------------------------- +TD-DFT/TDA-EXCITATION SPECTRA +----------------------------- + +Center of mass = ( 0.0090, -0.0104, 0.0009) +Calculating the Dipole integrals ... done +Transforming integrals ... done +Calculating the Linear Momentum integrals ... done +Transforming integrals ... done +Calculating angular momentum integrals ... done +Transforming integrals ... done + +----------------------------------------------------------------------------- + ABSORPTION SPECTRUM VIA TRANSITION ELECTRIC DIPOLE MOMENTS +----------------------------------------------------------------------------- +State Energy Wavelength fosc T2 TX TY TZ + (cm-1) (nm) (au**2) (au) (au) (au) +----------------------------------------------------------------------------- + 1 43562.9 229.6 0.000000021 0.00000 -0.00036 0.00017 -0.00001 + 2 51397.0 194.6 0.000000443 0.00000 0.00149 0.00079 -0.00007 + 3 59888.0 167.0 1.087826485 5.97992 -0.59837 -2.37092 -0.02470 + 4 59897.6 167.0 1.087104880 5.97499 -2.36991 0.59871 -0.00665 + 5 62060.0 161.1 0.000000217 0.00000 -0.00039 0.00098 -0.00021 + 6 62901.9 159.0 0.000000157 0.00000 -0.00035 0.00025 -0.00080 + 7 62903.2 159.0 0.000000452 0.00000 -0.00022 -0.00025 -0.00150 + 8 63013.0 158.7 0.005464086 0.02855 0.00149 0.00166 -0.16894 + 9 68734.0 145.5 0.000000008 0.00000 -0.00011 0.00016 0.00000 + 10 68738.8 145.5 0.000000008 0.00000 0.00016 0.00011 0.00000 + +----------------------------------------------------------------------------- + ABSORPTION SPECTRUM VIA TRANSITION VELOCITY DIPOLE MOMENTS +----------------------------------------------------------------------------- +State Energy Wavelength fosc P2 PX PY PZ + (cm-1) (nm) (au**2) (au) (au) (au) +----------------------------------------------------------------------------- + 1 43562.9 229.6 0.000000076 0.00000 0.00011 -0.00010 0.00000 + 2 51397.0 194.6 0.000000156 0.00000 -0.00023 0.00004 0.00002 + 3 59888.0 167.0 0.186722562 0.07643 0.06744 0.26809 0.00279 + 4 59897.6 167.0 0.185986781 0.07614 0.26756 -0.06745 0.00076 + 5 62060.0 161.1 0.000000059 0.00000 0.00004 -0.00012 0.00009 + 6 62901.9 159.0 0.000000143 0.00000 0.00004 -0.00003 0.00024 + 7 62903.2 159.0 0.000000473 0.00000 0.00002 0.00003 0.00045 + 8 63013.0 158.7 0.006422558 0.00277 -0.00035 -0.00050 0.05259 + 9 68734.0 145.5 0.000000003 0.00000 0.00002 -0.00003 -0.00000 + 10 68738.8 145.5 0.000000003 0.00000 -0.00003 -0.00002 -0.00000 + +------------------------------------------------------------------- + CD SPECTRUM +------------------------------------------------------------------- +State Energy Wavelength R MX MY MZ + (cm-1) (nm) (1e40*cgs) (au) (au) (au) +------------------------------------------------------------------- + 1 43562.9 229.6 -0.00000 -0.00000 -0.00000 0.00000 + 2 51397.0 194.6 -0.00000 0.00000 -0.00000 0.00002 + 3 59888.0 167.0 -0.00039 0.00000 0.00000 0.00000 + 4 59897.6 167.0 0.00041 -0.00000 -0.00000 0.00000 + 5 62060.0 161.1 0.00001 -0.00000 0.00001 0.00000 + 6 62901.9 159.0 0.00000 -0.00002 0.00002 0.00001 + 7 62903.2 159.0 0.00000 -0.00002 -0.00001 0.00000 + 8 63013.0 158.7 0.00000 -0.00000 -0.00000 -0.00000 + 9 68734.0 145.5 -0.00306 -0.18571 -0.16700 -0.00245 + 10 68738.8 145.5 0.00307 0.16690 -0.18556 -0.00084 + +------------------------------------------------------------------- + CD SPECTRUM VIA TRANSITION VELOCITY DIPOLE MOMENTS +------------------------------------------------------------------- +State Energy Wavelength R MX MY MZ + (cm-1) (nm) (1e40*cgs) (au) (au) (au) +------------------------------------------------------------------- + 1 43562.9 229.6 0.00000 -0.00000 -0.00000 0.00000 + 2 51397.0 194.6 0.00000 0.00000 -0.00000 0.00002 + 3 59888.0 167.0 0.00016 0.00000 0.00000 0.00000 + 4 59897.6 167.0 -0.00017 -0.00000 -0.00000 0.00000 + 5 62060.0 161.1 -0.00000 -0.00000 0.00001 0.00000 + 6 62901.9 159.0 0.00000 -0.00002 0.00002 0.00001 + 7 62903.2 159.0 0.00000 -0.00002 -0.00001 0.00000 + 8 63013.0 158.7 -0.00000 -0.00000 -0.00000 -0.00000 + 9 68734.0 145.5 0.00180 -0.18571 -0.16700 -0.00245 + 10 68738.8 145.5 -0.00179 0.16690 -0.18556 -0.00084 + +Total run time: 6.353 sec + + *** ORCA-CIS/TD-DFT FINISHED WITHOUT ERROR *** + +Maximum memory used throughout the entire CIS-calculation: 46.1 MB + +----------------------- +CIS/TD-DFT TOTAL ENERGY +----------------------- + + E(SCF) = -231.968025406 Eh + DE(CIS) = 0.198486958 Eh (Root 1) + ----------------------------- --------- + E(tot) = -231.769538447 Eh + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -231.769538447273 +------------------------- -------------------- + +-------------------------------------------------------------------------- +WARNING: There was an error initializing an OpenFabrics device. + + Local host: kennedy74 + Local device: mlx5_0 +-------------------------------------------------------------------------- + + + ************************************************************ + * Program running with 16 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + + +------------------------ +TD-DFT GRADIENT XC SETUP +------------------------ + +Building densities ... done +Calculating rho(r) on the grid ... done +Building xc-kernel on the grid ... done +Building xc 3rd derivative on the grid ... done + *** TD-DFT GRADIENT CALCULATION INITIALIZED *** + +------------------- +TD-DFT/TDA GRADIENT +------------------- + +Reference wavefunction ... RHF +State of interest ... 1 +Basis dimension ... 114 +DFT-XC contribution needed ... YES +RI-approximation ... OFF +CIS-vectors being read from ... Benzene.cis + + => Number of Vectors found: 10 + => Orbital Window: 6...20 -> 21...113 + +Reading the CIS file ... done +Norm of the CI vector ... 1.000000000 +Reading the CPCM file ... done +Making the CIS (pseudo)densities ... done +Making operators G(D) and Q(T) ... done +Transforming the Fock operators ... done +Making the frozen-core relaxed density ... done +Constructing the G(H) operator ... done +Transforming the G(H) operator ... done +Calculating the CIS Lagrangian ... done +Solving the Z-vector equations ... done +Finalizing the relaxed density ... done +Storing the relaxed density ... done +Constructing the G(Z) operator ... done +Transforming the G(Z) operator ... done +Making the W-matrix ... done +Finalizing the W-matrix ... done +Transforming the W-matrix ... done +Nuclear repulsion gradient ... done +One-Electron gradient ... done +Prescreening matrices ... done +Two-Electron gradient (4-center) ... [kennedy74:47084] 15 more processes have sent help message help-mpi-btl-openib.txt / error in device init +[kennedy74:47084] Set MCA parameter "orte_base_help_aggregate" to 0 to see all help / error messages +done +Exchange-Correlation gradient ... done +LR-CPCM gradient ... done + + --------------------------- + EXCITED STATE GRADIENT DONE + --------------------------- + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : -0.000343460 0.000065192 -0.000004554 + 2 C : -0.000143891 0.000327098 0.000002426 + 3 C : 0.000239669 0.000288902 0.000007913 + 4 C : 0.000342863 -0.000052208 0.000004524 + 5 C : 0.000137848 -0.000334357 -0.000003929 + 6 C : -0.000233518 -0.000291710 -0.000006361 + 7 H : -0.000012527 -0.000004687 -0.000002290 + 8 H : -0.000004558 0.000010146 0.000002686 + 9 H : 0.000004156 0.000009860 0.000003349 + 10 H : 0.000011971 0.000000060 0.000002406 + 11 H : 0.000006669 -0.000009134 -0.000000886 + 12 H : -0.000005226 -0.000009155 -0.000005284 + +Difference to translation invariance: + : -0.0000000044 0.0000000073 -0.0000000000 + +Difference to rotation invariance: + : -0.0000577791 0.0000684961 -0.0001116496 + +Norm of the cartesian gradient ... 0.0008846146 +RMS gradient ... 0.0001474358 +MAX gradient ... 0.0003434595 + +------------------------------------------------------------------------------ + RELAXED CIS/TDA DENSITY POPULATION ANALYSIS + IROOT 1 +------------------------------------------------------------------------------ +------------------------------------------------------------------------------ + ORCA POPULATION ANALYSIS +------------------------------------------------------------------------------ +Input electron density ... Benzene.cisp +BaseName (.gbw .S,...) ... Benzene + +------- +TIMINGS +------- + +Total TD-DFT gradient time ... 6.392 sec + +Fock matrix formation .... 1.335 sec ( 20.9%) + Coulomb formation .... 0.672 sec ( 50.3% of F) + XC integration .... 0.663 sec ( 49.7% of F) +Z-vector equation .... 1.582 sec ( 24.7%) +One electron gradient .... 0.068 sec ( 1.1%) +Prescreening matrices .... 0.098 sec ( 1.5%) +Two electron gradient .... 0.462 sec ( 7.2%) +XC gradient .... 0.889 sec ( 13.9%) +CPCM gradient .... 0.098 sec ( 1.5%) + A-Matrix (El+Nuc) .... 0.036 sec ( 0.6%) + Potential .... 0.062 sec ( 1.0%) +LR-CPCM gradient .... 0.783 sec ( 12.3%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 79.2 MB +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (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 .... 12 +Number of internal coordinates .... 54 +Current Energy .... -231.769538447 Eh +Current gradient norm .... 0.000884615 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 .... 0.999998198 +Lowest eigenvalues of augmented Hessian: + -0.000001728 0.026232173 0.026234838 0.026235268 0.026235847 +Length of the computed step .... 0.001898453 +The final length of the internal step .... 0.001898453 +Converting the step to cartesian space: + Initial RMS(Int)= 0.0002583468 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0004524847 RMS(Int)= 0.0002583467 + Iter 1: RMS(Cart)= 0.0000000035 RMS(Int)= 0.0000000025 +done +Storing new coordinates .... done + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0001516462 0.0000050000 NO + RMS gradient 0.0001239881 0.0001000000 NO + MAX gradient 0.0003762082 0.0003000000 NO + RMS step 0.0002583468 0.0020000000 YES + MAX step 0.0007816785 0.0040000000 YES + ........................................................ + Max(Bonds) 0.0004 Max(Angles) 0.00 + Max(Dihed) 0.00 Max(Improp) 0.00 + --------------------------------------------------------------------- + + The step convergence is overachieved with + reasonable convergence on the gradient + Convergence will therefore be signaled now + + + ***********************HURRAY******************** + *** THE OPTIMIZATION HAS CONVERGED *** + ************************************************* + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + + --- Optimized Parameters --- + (Angstroem and degrees) + + Definition OldVal dE/dq Step FinalVal + ---------------------------------------------------------------------------- + 1. B(C 1,C 0) 1.4237 -0.000367 0.0004 1.4241 + 2. B(C 2,C 1) 1.4237 -0.000376 0.0004 1.4241 + 3. B(C 3,C 2) 1.4237 -0.000370 0.0004 1.4241 + 4. B(C 4,C 3) 1.4237 -0.000371 0.0004 1.4241 + 5. B(C 5,C 4) 1.4237 -0.000373 0.0004 1.4241 + 6. B(C 5,C 0) 1.4236 -0.000374 0.0004 1.4241 + 7. B(H 6,C 0) 1.0847 -0.000012 0.0000 1.0848 + 8. B(H 7,C 1) 1.0847 -0.000011 0.0000 1.0847 + 9. B(H 8,C 2) 1.0847 -0.000010 0.0000 1.0847 + 10. B(H 9,C 3) 1.0847 -0.000012 0.0000 1.0848 + 11. B(H 10,C 4) 1.0847 -0.000011 0.0000 1.0847 + 12. B(H 11,C 5) 1.0847 -0.000010 0.0000 1.0847 + 13. A(C 1,C 0,C 5) 120.00 -0.000006 0.00 120.01 + 14. A(C 1,C 0,H 6) 120.00 -0.000001 0.00 120.00 + 15. A(C 5,C 0,H 6) 120.00 0.000007 -0.00 120.00 + 16. A(C 2,C 1,H 7) 120.00 0.000003 -0.00 120.00 + 17. A(C 0,C 1,C 2) 119.99 -0.000001 0.00 119.99 + 18. A(C 0,C 1,H 7) 120.00 -0.000002 0.00 120.00 + 19. A(C 3,C 2,H 8) 119.99 -0.000004 0.00 119.99 + 20. A(C 1,C 2,H 8) 120.00 -0.000004 0.00 120.00 + 21. A(C 1,C 2,C 3) 120.00 0.000008 -0.00 120.00 + 22. A(C 4,C 3,H 9) 120.00 0.000005 -0.00 120.00 + 23. A(C 2,C 3,H 9) 120.00 0.000003 -0.00 120.00 + 24. A(C 2,C 3,C 4) 120.00 -0.000008 0.00 120.01 + 25. A(C 3,C 4,H 10) 120.01 -0.000000 0.00 120.01 + 26. A(C 3,C 4,C 5) 119.99 0.000000 -0.00 119.99 + 27. A(C 5,C 4,H 10) 120.00 -0.000000 0.00 120.00 + 28. A(C 0,C 5,C 4) 120.00 0.000007 -0.00 120.00 + 29. A(C 4,C 5,H 11) 120.00 -0.000005 0.00 120.00 + 30. A(C 0,C 5,H 11) 119.99 -0.000002 0.00 119.99 + 31. D(H 7,C 1,C 0,C 5) -180.00 0.000000 -0.00 -180.00 + 32. D(H 7,C 1,C 0,H 6) 0.01 -0.000000 0.00 0.01 + 33. D(C 2,C 1,C 0,H 6) -180.00 -0.000000 0.00 -179.99 + 34. D(C 2,C 1,C 0,C 5) -0.00 0.000000 -0.00 -0.00 + 35. D(H 8,C 2,C 1,C 0) -180.00 -0.000001 0.00 -180.00 + 36. D(C 3,C 2,C 1,C 0) -0.00 -0.000000 0.00 0.00 + 37. D(C 3,C 2,C 1,H 7) 180.00 -0.000001 0.00 180.00 + 38. D(H 8,C 2,C 1,H 7) -0.00 -0.000001 0.00 0.00 + 39. D(H 9,C 3,C 2,H 8) 0.00 0.000000 -0.00 0.00 + 40. D(H 9,C 3,C 2,C 1) -179.99 -0.000000 0.00 -179.99 + 41. D(C 4,C 3,C 2,H 8) 180.00 0.000001 -0.00 180.00 + 42. D(C 4,C 3,C 2,C 1) -0.00 0.000000 -0.00 -0.00 + 43. D(H 10,C 4,C 3,C 2) -180.00 0.000000 -0.00 -180.00 + 44. D(C 5,C 4,C 3,H 9) 180.00 0.000001 -0.00 180.00 + 45. D(C 5,C 4,C 3,C 2) 0.00 0.000000 -0.00 0.00 + 46. D(H 10,C 4,C 3,H 9) -0.00 0.000001 -0.00 -0.00 + 47. D(H 11,C 5,C 4,H 10) -0.01 -0.000000 0.00 -0.01 + 48. D(C 0,C 5,C 4,H 10) 180.00 -0.000000 0.00 180.00 + 49. D(C 0,C 5,C 4,C 3) -0.00 -0.000000 0.00 -0.00 + 50. D(H 11,C 5,C 0,H 6) 0.00 0.000001 -0.00 0.00 + 51. D(H 11,C 5,C 0,C 1) -179.99 0.000000 -0.00 -179.99 + 52. D(H 11,C 5,C 4,C 3) 179.99 -0.000000 0.00 179.99 + 53. D(C 4,C 5,C 0,H 6) 180.00 0.000001 -0.00 180.00 + 54. D(C 4,C 5,C 0,C 1) 0.00 0.000000 -0.00 0.00 + ---------------------------------------------------------------------------- + ******************************************************* + *** FINAL ENERGY EVALUATION AT THE STATIONARY POINT *** + *** (AFTER 3 CYCLES) *** + ******************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 1.411556 -0.226376 0.005657 + C 0.516960 -1.334314 -0.009010 + C -0.889862 -1.113361 -0.014165 + C -1.401999 0.215389 -0.004654 + C -0.507403 1.323321 0.010034 + C 0.899422 1.102371 0.015142 + H 2.483172 -0.394626 0.009492 + H 0.907080 -2.346452 -0.016231 + H -1.571451 -1.957157 -0.025292 + H -2.473620 0.383607 -0.008483 + H -0.897505 2.335466 0.017325 + H 1.581000 1.946176 0.026194 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 2.667453 -0.427789 0.010691 + 1 C 6.0000 0 12.011 0.976913 -2.521488 -0.017027 + 2 C 6.0000 0 12.011 -1.681595 -2.103948 -0.026767 + 3 C 6.0000 0 12.011 -2.649393 0.407026 -0.008795 + 4 C 6.0000 0 12.011 -0.958853 2.500714 0.018961 + 5 C 6.0000 0 12.011 1.699661 2.083179 0.028614 + 6 H 1.0000 0 1.008 4.692515 -0.745735 0.017937 + 7 H 1.0000 0 1.008 1.714132 -4.434152 -0.030673 + 8 H 1.0000 0 1.008 -2.969612 -3.698491 -0.047795 + 9 H 1.0000 0 1.008 -4.674464 0.724913 -0.016031 + 10 H 1.0000 0 1.008 -1.696038 4.413391 0.032740 + 11 H 1.0000 0 1.008 2.987658 3.677740 0.049499 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.424093540887 0.00000000 0.00000000 + C 2 1 0 1.424076604708 119.99352257 0.00000000 + C 3 2 1 1.424061726635 120.00131039 0.00000000 + C 4 3 2 1.424088870677 120.00502760 0.00000000 + C 1 2 3 1.424057263330 120.00522321 0.00000000 + H 1 2 3 1.084750977456 119.99637947 180.00562460 + H 2 1 3 1.084744153903 120.00448051 180.00148011 + H 3 2 1 1.084748585344 120.00475338 180.00270096 + H 4 3 2 1.084750747951 119.99677572 180.00597250 + H 5 4 3 1.084744326582 120.00539388 180.00289137 + H 6 1 2 1.084748143816 119.99474021 180.00732301 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.691146781363 0.00000000 0.00000000 + C 2 1 0 2.691114776623 119.99352257 0.00000000 + C 3 2 1 2.691086661140 120.00131039 0.00000000 + C 4 3 2 2.691137955944 120.00502760 0.00000000 + C 1 2 3 2.691078226715 120.00522321 0.00000000 + H 1 2 3 2.049882270896 119.99637947 180.00562460 + H 2 1 3 2.049869376248 120.00448051 180.00148011 + H 3 2 1 2.049877750459 120.00475338 180.00270096 + H 4 3 2 2.049881837194 119.99677572 180.00597250 + H 5 4 3 2.049869702565 120.00539388 180.00289137 + H 6 1 2 2.049876916091 119.99474021 180.00732301 + +--------------------- +BASIS SET INFORMATION +--------------------- +There are 2 groups of distinct atoms + + Group 1 Type C : 10s4p1d contracted to 3s2p1d pattern {631/31/1} + Group 2 Type H : 4s1p contracted to 2s1p pattern {31/1} + +Atom 0C basis set group => 1 +Atom 1C basis set group => 1 +Atom 2C basis set group => 1 +Atom 3C basis set group => 1 +Atom 4C basis set group => 1 +Atom 5C basis set group => 1 +Atom 6H basis set group => 2 +Atom 7H basis set group => 2 +Atom 8H basis set group => 2 +Atom 9H basis set group => 2 +Atom 10H basis set group => 2 +Atom 11H basis set group => 2 +-------------------------------------------------------------------------- +WARNING: There was an error initializing an OpenFabrics device. + + Local host: kennedy74 + Local device: mlx5_0 +-------------------------------------------------------------------------- + + + ************************************************************ + * Program running with 16 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA GTO INTEGRAL CALCULATION +------------------------------------------------------------------------------ +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021 +------------------------------------------------------------------------------ + + +Reading SHARK input file Benzene.SHARKINP.tmp ... ok +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 12 +Number of basis functions ... 114 +Number of shells ... 54 +Maximum angular momentum ... 2 +Integral batch strategy ... SHARK/LIBINT Hybrid +RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) +Printlevel ... 1 +Contraction scheme used ... SEGMENTED contraction +Coulomb Range Separation ... NOT USED +Exchange Range Separation ... NOT USED +Finite Nucleus Model ... NOT USED +Auxiliary Coulomb fitting basis ... NOT available +Auxiliary J/K fitting basis ... NOT available +Auxiliary Correlation fitting basis ... NOT available +Auxiliary 'external' fitting basis ... NOT available +Integral threshold ... 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 = 54 +Organizing shell pair data ... done ( 0.0 sec) +Shell pair information +Total number of shell pairs ... 1485 +Shell pairs after pre-screening ... 1434 +Total number of primitive shell pairs ... 7404 +Primitive shell pairs kept ... 5295 + la=0 lb=0: 447 shell pairs + la=1 lb=0: 516 shell pairs + la=1 lb=1: 162 shell pairs + la=2 lb=0: 180 shell pairs + la=2 lb=1: 108 shell pairs + la=2 lb=2: 21 shell pairs + +Calculating one electron integrals ... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 199.919302668595 Eh + +SHARK setup successfully completed in 0.2 seconds + +Maximum memory used throughout the entire GTOINT-calculation: 9.1 MB +[kennedy74:47211] 15 more processes have sent help message help-mpi-btl-openib.txt / error in device init +[kennedy74:47211] Set MCA parameter "orte_base_help_aggregate" to 0 to see all help / error messages +-------------------------------------------------------------------------- +WARNING: There was an error initializing an OpenFabrics device. + + Local host: kennedy74 + Local device: mlx5_0 +-------------------------------------------------------------------------- + + + ************************************************************ + * Program running with 16 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + ORCA SCF +------------------------------------------------------------------------------- + +------------ +SCF SETTINGS +------------ +Hamiltonian: + Density Functional Method .... DFT(GTOs) + Exchange Functional Exchange .... PBE + PBE kappa parameter XKappa .... 0.804000 + PBE mue parameter XMuePBE .... 0.219520 + Correlation Functional Correlation .... PBE + PBE beta parameter CBetaPBE .... 0.066725 + LDA part of GGA corr. LDAOpt .... PW91-LDA + Gradients option PostSCFGGA .... off + Hybrid DFT is turned on + Fraction HF Exchange ScalHFX .... 0.250000 + Scaling of DF-GGA-X ScalDFX .... 0.750000 + Scaling of DF-GGA-C ScalDFC .... 1.000000 + Scaling of DF-LDA-C ScalLDAC .... 1.000000 + Perturbative correction .... 0.000000 + Density functional embedding theory .... OFF + NL short-range parameter .... 6.900000 + + +General Settings: + Integral files IntName .... Benzene + Hartree-Fock type HFTyp .... RHF + Total Charge Charge .... 0 + Multiplicity Mult .... 1 + Number of Electrons NEL .... 42 + Basis Dimension Dim .... 114 + Nuclear Repulsion ENuc .... 199.9193026686 Eh + +Convergence Acceleration: + DIIS CNVDIIS .... on + Start iteration DIISMaxIt .... 12 + 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 + SOSCF CNVSOSCF .... on + Start iteration SOSCFMaxIt .... 150 + Startup grad/error SOSCFStart .... 0.003300 + Level Shifting CNVShift .... on + Level shift para. LevelShift .... 0.2500 + Turn off err/grad. ShiftErr .... 0.0010 + Zerner damping CNVZerner .... off + Static damping CNVDamp .... off + 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 .... 1 + 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 ... 6.406e-04 +Time for diagonalization ... 0.002 sec +Threshold for overlap eigenvalues ... 1.000e-08 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.016 sec +Total time needed ... 0.032 sec + +--------------------- +INITIAL GUESS: MOREAD +--------------------- +Guess MOs are being read from file: Benzene.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 ... 55604 +Total number of batches ... 872 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4634 +Time for grid setup = 0.850 sec + + +-------------------- +CPCM SOLVATION MODEL +-------------------- +CPCM parameters: + Epsilon ... 2.3741 + Refrac ... 1.4970 + Rsolv ... 1.3000 + Surface type ... GAUSSIAN VDW + Epsilon function type ... CPCM +Radii: + Radius for C used is 3.8550 Bohr (= 2.0400 Ang.) + Radius for H used is 2.4944 Bohr (= 1.3200 Ang.) +Calculating surface ... done! ( 0.0s) +GEPOL surface points ... 704 +GEPOL Volume ... 769.5629 +GEPOL Surface-area ... 446.5629 +Calculating surface distance matrix ... done! ( 0.0s) +Performing Cholesky decomposition & store ... done! ( 0.1s) +Overall time for CPCM initialization ... 0.1s +-------------- +SCF ITERATIONS +-------------- +ITER Energy Delta-E Max-DP RMS-DP [F,P] + *** Starting incremental Fock matrix formation *** + *** Initiating the SOSCF procedure *** + *** Re-Reading the Fockian *** + *** Removing any level shift *** +ITER Energy Delta-E Grad Rot Max-DP RMS-DP + 0 -231.96789707 -231.9678970693 0.000107 0.000107 0.000113 0.000007 + *** Restarting incremental Fock matrix formation *** + 1 -231.96789725 -0.0000001826 0.000033 0.000049 0.000052 0.000004 + 2 -231.96789726 -0.0000000100 0.000024 0.000020 0.000021 0.000001 + ***Gradient check signals convergence*** + ***Rediagonalizing the Fockian in SOSCF/NRSCF*** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 3 CYCLES * + ***************************************************** + + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -231.96789727 Eh -6312.16739 eV + +Components: +Nuclear Repulsion : 199.91930267 Eh 5440.08079 eV +Electronic Energy : -431.88719994 Eh -11752.24818 eV +One Electron Energy: -707.38093168 Eh -19248.81374 eV +Two Electron Energy: 275.49373174 Eh 7496.56556 eV +CPCM Dielectric : -0.00308281 Eh -0.08389 eV + +Virial components: +Potential Energy : -462.08300220 Eh -12573.91774 eV +Kinetic Energy : 230.11510493 Eh 6261.75035 eV +Virial Ratio : 2.00805159 + + +DFT components: +N(Alpha) : 20.999979428011 electrons +N(Beta) : 20.999979428011 electrons +N(Total) : 41.999958856022 electrons +E(X) : -24.767570154246 Eh +E(C) : -1.376029639891 Eh +E(XC) : -26.143599794137 Eh +DFET-embed. en. : 0.000000000000 Eh +CPCM Solvation Model Properties: +Surface-charge : -0.01579528 +Charge-correction : -0.00001417 Eh -0.00039 eV +Free-energy (cav+disp) : This term is not implemented in the current solvation scheme + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -9.5170e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 1.6891e-06 Tolerance : 1.0000e-07 + Last RMS-Density change ... 8.5186e-08 Tolerance : 5.0000e-09 + Last Orbital Gradient ... 8.9084e-07 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 9.2953e-07 Tolerance : 1.0000e-05 + + **** THE GBW FILE WAS UPDATED (Benzene.gbw) **** + **** DENSITY Benzene.scfp WAS UPDATED **** + **** ENERGY FILE WAS UPDATED (Benzene.en.tmp) **** + **** THE GBW FILE WAS UPDATED (Benzene.gbw) **** + **** DENSITY Benzene.scfp WAS UPDATED **** +---------------- +ORBITAL ENERGIES +---------------- + + NO OCC E(Eh) E(eV) + 0 2.0000 -10.239717 -278.6369 + 1 2.0000 -10.239545 -278.6322 + 2 2.0000 -10.239541 -278.6321 + 3 2.0000 -10.239131 -278.6209 + 4 2.0000 -10.239127 -278.6208 + 5 2.0000 -10.238940 -278.6157 + 6 2.0000 -0.860465 -23.4144 + 7 2.0000 -0.756946 -20.5975 + 8 2.0000 -0.756942 -20.5975 + 9 2.0000 -0.613179 -16.6854 + 10 2.0000 -0.613164 -16.6850 + 11 2.0000 -0.526828 -14.3357 + 12 2.0000 -0.476856 -12.9759 + 13 2.0000 -0.445483 -12.1222 + 14 2.0000 -0.425937 -11.5903 + 15 2.0000 -0.425917 -11.5898 + 16 2.0000 -0.367844 -10.0096 + 17 2.0000 -0.349636 -9.5141 + 18 2.0000 -0.349615 -9.5135 + 19 2.0000 -0.256075 -6.9682 + 20 2.0000 -0.256074 -6.9681 + 21 0.0000 -0.000328 -0.0089 + 22 0.0000 -0.000316 -0.0086 + 23 0.0000 0.108252 2.9457 + 24 0.0000 0.156382 4.2554 + 25 0.0000 0.164118 4.4659 + 26 0.0000 0.164122 4.4660 + 27 0.0000 0.192789 5.2461 + 28 0.0000 0.192794 5.2462 + 29 0.0000 0.205134 5.5820 + 30 0.0000 0.301346 8.2000 + 31 0.0000 0.301349 8.2001 + 32 0.0000 0.311607 8.4793 + 33 0.0000 0.311624 8.4797 + 34 0.0000 0.489001 13.3064 + 35 0.0000 0.533034 14.5046 + 36 0.0000 0.545752 14.8507 + 37 0.0000 0.548575 14.9275 + 38 0.0000 0.552229 15.0269 + 39 0.0000 0.610082 16.6012 + 40 0.0000 0.610089 16.6014 + 41 0.0000 0.611847 16.6492 + 42 0.0000 0.622162 16.9299 + 43 0.0000 0.622167 16.9300 + 44 0.0000 0.644274 17.5316 + 45 0.0000 0.644281 17.5318 + 46 0.0000 0.684547 18.6275 + 47 0.0000 0.684553 18.6276 + 48 0.0000 0.758566 20.6416 + 49 0.0000 0.844260 22.9735 + 50 0.0000 0.848177 23.0801 + 51 0.0000 0.848185 23.0803 + 52 0.0000 0.875885 23.8341 + 53 0.0000 0.875915 23.8349 + 54 0.0000 0.948485 25.8096 + 55 0.0000 0.948521 25.8106 + 56 0.0000 0.949629 25.8407 + 57 0.0000 0.965202 26.2645 + 58 0.0000 1.087147 29.5828 + 59 0.0000 1.087159 29.5831 + 60 0.0000 1.127107 30.6701 + 61 0.0000 1.127131 30.6708 + 62 0.0000 1.203456 32.7477 + 63 0.0000 1.265724 34.4421 + 64 0.0000 1.312597 35.7176 + 65 0.0000 1.407893 38.3107 + 66 0.0000 1.407923 38.3115 + 67 0.0000 1.425689 38.7950 + 68 0.0000 1.425715 38.7957 + 69 0.0000 1.437464 39.1154 + 70 0.0000 1.437506 39.1165 + 71 0.0000 1.744523 47.4709 + 72 0.0000 1.762953 47.9724 + 73 0.0000 1.822873 49.6029 + 74 0.0000 1.879574 51.1458 + 75 0.0000 1.932968 52.5987 + 76 0.0000 1.932992 52.5994 + 77 0.0000 1.946217 52.9592 + 78 0.0000 1.946228 52.9596 + 79 0.0000 1.971628 53.6507 + 80 0.0000 1.971646 53.6512 + 81 0.0000 2.012739 54.7694 + 82 0.0000 2.047883 55.7257 + 83 0.0000 2.047963 55.7279 + 84 0.0000 2.275972 61.9323 + 85 0.0000 2.276047 61.9344 + 86 0.0000 2.350786 63.9681 + 87 0.0000 2.350790 63.9682 + 88 0.0000 2.385287 64.9070 + 89 0.0000 2.415420 65.7269 + 90 0.0000 2.431579 66.1666 + 91 0.0000 2.431584 66.1668 + 92 0.0000 2.451160 66.6995 + 93 0.0000 2.451188 66.7002 + 94 0.0000 2.500677 68.0469 + 95 0.0000 2.500696 68.0474 + 96 0.0000 2.537803 69.0571 + 97 0.0000 2.602656 70.8219 + 98 0.0000 2.604244 70.8651 + 99 0.0000 2.604271 70.8658 + 100 0.0000 2.612696 71.0951 + 101 0.0000 2.760124 75.1068 + 102 0.0000 2.789155 75.8968 + 103 0.0000 2.789165 75.8970 + 104 0.0000 3.033187 82.5372 + 105 0.0000 3.033226 82.5383 + 106 0.0000 3.167352 86.1880 + 107 0.0000 3.265432 88.8569 + 108 0.0000 3.278569 89.2144 + 109 0.0000 3.278585 89.2148 + 110 0.0000 3.372722 91.7764 + 111 0.0000 3.526007 95.9475 + 112 0.0000 3.526070 95.9492 + 113 0.0000 3.939270 107.1930 + + ******************************** + * MULLIKEN POPULATION ANALYSIS * + ******************************** + +----------------------- +MULLIKEN ATOMIC CHARGES +----------------------- + 0 C : -0.143590 + 1 C : -0.143528 + 2 C : -0.143482 + 3 C : -0.143589 + 4 C : -0.143527 + 5 C : -0.143478 + 6 H : 0.143516 + 7 H : 0.143543 + 8 H : 0.143538 + 9 H : 0.143516 + 10 H : 0.143543 + 11 H : 0.143538 +Sum of atomic charges: -0.0000000 + +-------------------------------- +MULLIKEN REDUCED ORBITAL CHARGES +-------------------------------- + 0 C s : 3.201801 s : 3.201801 + pz : 0.989462 p : 2.908929 + px : 1.002566 + py : 0.916902 + dz2 : 0.002814 d : 0.032859 + dxz : 0.002047 + dyz : 0.005744 + dx2y2 : 0.012477 + dxy : 0.009777 + 1 C s : 3.201800 s : 3.201800 + pz : 0.989438 p : 2.908870 + px : 0.926361 + py : 0.993071 + dz2 : 0.002814 d : 0.032858 + dxz : 0.005334 + dyz : 0.002456 + dx2y2 : 0.011292 + dxy : 0.010963 + 2 C s : 3.201793 s : 3.201793 + pz : 0.989452 p : 2.908830 + px : 0.950192 + py : 0.969187 + dz2 : 0.002813 d : 0.032859 + dxz : 0.004304 + dyz : 0.003487 + dx2y2 : 0.009612 + dxy : 0.012642 + 3 C s : 3.201801 s : 3.201801 + pz : 0.989463 p : 2.908929 + px : 1.002565 + py : 0.916902 + dz2 : 0.002814 d : 0.032859 + dxz : 0.002047 + dyz : 0.005744 + dx2y2 : 0.012478 + dxy : 0.009777 + 4 C s : 3.201799 s : 3.201799 + pz : 0.989437 p : 2.908869 + px : 0.926361 + py : 0.993072 + dz2 : 0.002814 d : 0.032859 + dxz : 0.005334 + dyz : 0.002456 + dx2y2 : 0.011292 + dxy : 0.010962 + 5 C s : 3.201791 s : 3.201791 + pz : 0.989452 p : 2.908829 + px : 0.950190 + py : 0.969187 + dz2 : 0.002813 d : 0.032859 + dxz : 0.004304 + dyz : 0.003487 + dx2y2 : 0.009612 + dxy : 0.012642 + 6 H s : 0.844099 s : 0.844099 + pz : 0.002757 p : 0.012385 + px : 0.007599 + py : 0.002029 + 7 H s : 0.844071 s : 0.844071 + pz : 0.002757 p : 0.012385 + px : 0.002645 + py : 0.006983 + 8 H s : 0.844077 s : 0.844077 + pz : 0.002758 p : 0.012386 + px : 0.004199 + py : 0.005429 + 9 H s : 0.844098 s : 0.844098 + pz : 0.002757 p : 0.012385 + px : 0.007599 + py : 0.002029 + 10 H s : 0.844072 s : 0.844072 + pz : 0.002757 p : 0.012385 + px : 0.002645 + py : 0.006983 + 11 H s : 0.844077 s : 0.844077 + pz : 0.002758 p : 0.012386 + px : 0.004199 + py : 0.005429 + + + ******************************* + * LOEWDIN POPULATION ANALYSIS * + ******************************* + +---------------------- +LOEWDIN ATOMIC CHARGES +---------------------- + 0 C : -0.087629 + 1 C : -0.087614 + 2 C : -0.087609 + 3 C : -0.087630 + 4 C : -0.087613 + 5 C : -0.087608 + 6 H : 0.087608 + 7 H : 0.087623 + 8 H : 0.087620 + 9 H : 0.087608 + 10 H : 0.087623 + 11 H : 0.087620 + +------------------------------- +LOEWDIN REDUCED ORBITAL CHARGES +------------------------------- + 0 C s : 2.915780 s : 2.915780 + pz : 0.976633 p : 3.094624 + px : 1.063206 + py : 1.054785 + dz2 : 0.004862 d : 0.077225 + dxz : 0.003464 + dyz : 0.012020 + dx2y2 : 0.030478 + dxy : 0.026401 + 1 C s : 2.915787 s : 2.915787 + pz : 0.976612 p : 3.094605 + px : 1.055718 + py : 1.062275 + dz2 : 0.004861 d : 0.077222 + dxz : 0.011072 + dyz : 0.004411 + dx2y2 : 0.028688 + dxy : 0.028190 + 2 C s : 2.915779 s : 2.915779 + pz : 0.976617 p : 3.094603 + px : 1.058059 + py : 1.059928 + dz2 : 0.004861 d : 0.077226 + dxz : 0.008688 + dyz : 0.006796 + dx2y2 : 0.026153 + dxy : 0.030728 + 3 C s : 2.915780 s : 2.915780 + pz : 0.976634 p : 3.094624 + px : 1.063206 + py : 1.054785 + dz2 : 0.004862 d : 0.077225 + dxz : 0.003464 + dyz : 0.012019 + dx2y2 : 0.030479 + dxy : 0.026400 + 4 C s : 2.915786 s : 2.915786 + pz : 0.976611 p : 3.094604 + px : 1.055718 + py : 1.062275 + dz2 : 0.004861 d : 0.077223 + dxz : 0.011072 + dyz : 0.004411 + dx2y2 : 0.028688 + dxy : 0.028190 + 5 C s : 2.915778 s : 2.915778 + pz : 0.976617 p : 3.094603 + px : 1.058058 + py : 1.059929 + dz2 : 0.004861 d : 0.077226 + dxz : 0.008688 + dyz : 0.006796 + dx2y2 : 0.026153 + dxy : 0.030728 + 6 H s : 0.870802 s : 0.870802 + pz : 0.007908 p : 0.041591 + px : 0.027262 + py : 0.006420 + 7 H s : 0.870784 s : 0.870784 + pz : 0.007909 p : 0.041592 + px : 0.008726 + py : 0.024958 + 8 H s : 0.870788 s : 0.870788 + pz : 0.007910 p : 0.041592 + px : 0.014539 + py : 0.019142 + 9 H s : 0.870801 s : 0.870801 + pz : 0.007908 p : 0.041591 + px : 0.027262 + py : 0.006420 + 10 H s : 0.870785 s : 0.870785 + pz : 0.007909 p : 0.041592 + px : 0.008726 + py : 0.024958 + 11 H s : 0.870788 s : 0.870788 + pz : 0.007910 p : 0.041592 + px : 0.014539 + py : 0.019142 + + + ***************************** + * 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 6.1436 6.0000 -0.1436 3.9217 3.9217 0.0000 + 1 C 6.1435 6.0000 -0.1435 3.9216 3.9216 0.0000 + 2 C 6.1435 6.0000 -0.1435 3.9216 3.9216 -0.0000 + 3 C 6.1436 6.0000 -0.1436 3.9217 3.9217 -0.0000 + 4 C 6.1435 6.0000 -0.1435 3.9216 3.9216 -0.0000 + 5 C 6.1435 6.0000 -0.1435 3.9216 3.9216 0.0000 + 6 H 0.8565 1.0000 0.1435 0.9496 0.9496 0.0000 + 7 H 0.8565 1.0000 0.1435 0.9496 0.9496 -0.0000 + 8 H 0.8565 1.0000 0.1435 0.9496 0.9496 -0.0000 + 9 H 0.8565 1.0000 0.1435 0.9496 0.9496 -0.0000 + 10 H 0.8565 1.0000 0.1435 0.9496 0.9496 -0.0000 + 11 H 0.8565 1.0000 0.1435 0.9496 0.9496 0.0000 + + Mayer bond orders larger than 0.100000 +B( 0-C , 1-C ) : 1.4388 B( 0-C , 5-C ) : 1.4388 B( 0-C , 6-H ) : 0.9399 +B( 1-C , 2-C ) : 1.4387 B( 1-C , 7-H ) : 0.9399 B( 2-C , 3-C ) : 1.4388 +B( 2-C , 8-H ) : 0.9399 B( 3-C , 4-C ) : 1.4388 B( 3-C , 9-H ) : 0.9399 +B( 4-C , 5-C ) : 1.4387 B( 4-C , 10-H ) : 0.9399 B( 5-C , 11-H ) : 0.9399 + + +------- +TIMINGS +------- + +Total SCF time: 0 days 0 hours 0 min 4 sec + +Total time .... 4.264 sec +Sum of individual times .... 3.423 sec ( 80.3%) + +Fock matrix formation .... 2.429 sec ( 57.0%) + XC integration .... 0.979 sec ( 40.3% of F) + Basis function eval. .... 0.060 sec ( 6.1% of XC) + Density eval. .... 0.029 sec ( 3.0% of XC) + XC-Functional eval. .... 0.017 sec ( 1.7% of XC) + XC-Potential eval. .... 0.027 sec ( 2.7% of XC) +Diagonalization .... 0.004 sec ( 0.1%) +Density matrix formation .... 0.013 sec ( 0.3%) +Population analysis .... 0.071 sec ( 1.7%) +Initial guess .... 0.034 sec ( 0.8%) +Orbital Transformation .... 0.000 sec ( 0.0%) +Orbital Orthonormalization .... 0.002 sec ( 0.1%) +DIIS solution .... 0.002 sec ( 0.1%) +SOSCF solution .... 0.019 sec ( 0.4%) +Grid generation .... 0.850 sec ( 19.9%) +[kennedy74:47333] 15 more processes have sent help message help-mpi-btl-openib.txt / error in device init +[kennedy74:47333] Set MCA parameter "orte_base_help_aggregate" to 0 to see all help / error messages + +Maximum memory used throughout the entire SCF-calculation: 230.3 MB +-------------------------------------------------------------------------- +WARNING: There was an error initializing an OpenFabrics device. + + Local host: kennedy74 + Local device: mlx5_0 +-------------------------------------------------------------------------- + + + ************************************************************ + * Program running with 16 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA TD-DFT/TDA CALCULATION +------------------------------------------------------------------------------ + +Input orbitals are from ... Benzene.gbw +CI-vector output ... Benzene.cis +Tamm-Dancoff approximation ... operative +CIS-Integral strategy ... AO-integrals +Integral handling ... AO integral Direct +Max. core memory used ... 2000 MB +Reference state ... RHF +Generation of triplets ... off +Follow IRoot ... off +Number of operators ... 1 +Orbital ranges used for CIS calculation: + Operator 0: Orbitals 6... 20 to 21...113 +XAS localization array: + Operator 0: Orbitals -1... -1 + +------------------- +XC-INTEGRATION GRID +------------------- + +General Integration Accuracy IntAcc ... 3.467 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 1 (Lebedev-50) +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 ... 8124 +Total number of batches ... 132 +Average number of points per batch ... 61 +Average number of grid points per atom ... 677 + +--------------- +TD-DFT XC SETUP +--------------- + +DFT calculation ... on +Name of the grid file ... Benzene.grid_cis.tmp +Exchange functional (TD-DFT) ... PBE + PBE kappa parameter XKappa (TD-DFT) ... 0.804000 + PBE mue parameter XMuePBE (TD-DFT) ... 0.219520 +Correlation functional (TD-DFT) ... PBE + PBE beta parameter CBetaPBE (TD-DFT) ... 0.066725 + LDA part of GGA corr. LDAOpt (TD-DFT) ... PW91-LDA +Hybrid DFT ... on + Exchange mixing (TD-DFT) ... 0.250 + GGA exch. scaling (TD-DFT) ... 0.750 + GGA corr. scaling (TD-DFT) ... 1.000 + +Building densities ... done +Calculating rho(r) on the grid ... done +Building xc-kernel on the grid ... done + *** TD-DFT CALCULATION INITIALIZED *** + +----------------------------- + LR-CPCM (equilibrium) +----------------------------- + +Setting up LR-CPCM ... done + +------------------------ +DAVIDSON-DIAGONALIZATION +------------------------ + +Dimension of the eigenvalue problem ... 1395 +Number of roots to be determined ... 10 +Maximum size of the expansion space ... 100 +Maximum number of iterations ... 100 +Convergence tolerance for the residual ... 2.500e-07 +Convergence tolerance for the energies ... 2.500e-07 +Orthogonality tolerance ... 1.000e-14 +Level Shift ... 0.000e+00 +Constructing the preconditioner ... o.k. +Building the initial guess ... o.k. +Number of trial vectors determined ... 100 + + + ****Iteration 0**** + + Memory handling for direct AO based CIS: + Memory per vector needed ... 1 MB + Memory needed ... 8 MB + Memory available ... 2000 MB + Number of vectors per batch ... 2000 + Number of batches ... 1 + Time for densities: 0.010 + SHARK[1a] + Time for J+K (Direct): 1.421 +[kennedy74:47452] 15 more processes have sent help message help-mpi-btl-openib.txt / error in device init +[kennedy74:47452] Set MCA parameter "orte_base_help_aggregate" to 0 to see all help / error messages + Time for XC-Integration: 0.155 + Time for LR-CPCM terms: 0.229 + Time for Sigma-Completion: 0.026 + Size of expansion space: 30 + Lowest Energy : 0.200049607900 + Maximum Energy change : 0.322598976168 (vector 9) + Maximum residual norm : 0.045479118862 + + ****Iteration 1**** + Time for densities: 0.003 + SHARK[1a] + Time for J+K (Direct): 0.419 + Time for XC-Integration: 0.061 + Time for LR-CPCM terms: 0.148 + Time for Sigma-Completion: 0.021 + Size of expansion space: 40 + Lowest Energy : 0.198367781803 + Maximum Energy change : 0.028338554334 (vector 6) + Maximum residual norm : 0.000335919015 + + ****Iteration 2**** + Time for densities: 0.004 + SHARK[1a] + Time for J+K (Direct): 0.409 + Time for XC-Integration: 0.061 + Time for LR-CPCM terms: 0.147 + Time for Sigma-Completion: 0.009 + Size of expansion space: 50 + Lowest Energy : 0.198358040039 + Maximum Energy change : 0.000446579916 (vector 3) + Maximum residual norm : 0.000006616510 + + ****Iteration 3**** + Time for densities: 0.004 + SHARK[1a] + Time for J+K (Direct): 0.413 + Time for XC-Integration: 0.061 + Time for LR-CPCM terms: 0.146 + Time for Sigma-Completion: 0.009 + Size of expansion space: 60 + Lowest Energy : 0.198358024447 + Maximum Energy change : 0.000005986815 (vector 3) + Maximum residual norm : 0.000000079889 + + *** CONVERGENCE OF RESIDUAL NORM REACHED *** + +Storing the converged CI vectors ... Benzene.cis1 + + *** DAVIDSON DONE *** + +Total time for solving the CIS problem: 4.195sec + +------------------------------------ +TD-DFT/TDA EXCITED STATES (SINGLETS) +------------------------------------ + +the weight of the individual excitations are printed if larger than 1.0e-02 + +STATE 1: E= 0.198358 au 5.398 eV 43534.6 cm**-1 = 0.000000 + 19a -> 21a : 0.010254 (c= 0.10126011) + 19a -> 22a : 0.488717 (c= -0.69908333) + 20a -> 21a : 0.488890 (c= 0.69920703) + 20a -> 22a : 0.010242 (c= 0.10120191) + +STATE 2: E= 0.234063 au 6.369 eV 51370.9 cm**-1 = 0.000000 + 19a -> 21a : 0.475838 (c= -0.68981034) + 19a -> 22a : 0.010086 (c= -0.10042805) + 20a -> 22a : 0.476010 (c= -0.68993508) + +STATE 3: E= 0.272734 au 7.421 eV 59858.2 cm**-1 = 0.000000 + 19a -> 21a : 0.212718 (c= -0.46121358) + 19a -> 22a : 0.256089 (c= 0.50605220) + 20a -> 21a : 0.256157 (c= 0.50611922) + 20a -> 22a : 0.211902 (c= 0.46032783) + +STATE 4: E= 0.272777 au 7.423 eV 59867.6 cm**-1 = 0.000000 + 19a -> 21a : 0.255777 (c= 0.50574428) + 19a -> 22a : 0.212309 (c= 0.46077040) + 20a -> 21a : 0.212286 (c= 0.46074488) + 20a -> 22a : 0.256424 (c= -0.50638282) + +STATE 5: E= 0.282698 au 7.693 eV 62045.0 cm**-1 = 0.000000 + 17a -> 22a : 0.489666 (c= 0.69976174) + 18a -> 21a : 0.497573 (c= -0.70538825) + +STATE 6: E= 0.286535 au 7.797 eV 62887.1 cm**-1 = 0.000000 + 17a -> 21a : 0.382609 (c= -0.61855373) + 17a -> 22a : 0.108505 (c= -0.32940163) + 18a -> 21a : 0.107494 (c= -0.32786227) + 18a -> 22a : 0.394519 (c= 0.62810755) + +STATE 7: E= 0.286541 au 7.797 eV 62888.4 cm**-1 = 0.000000 + 17a -> 21a : 0.113901 (c= 0.33749227) + 17a -> 22a : 0.390985 (c= -0.62528822) + 18a -> 21a : 0.385953 (c= -0.62125114) + 18a -> 22a : 0.102302 (c= -0.31984730) + +STATE 8: E= 0.287046 au 7.811 eV 62999.3 cm**-1 = 0.000000 + 17a -> 21a : 0.495353 (c= 0.70381310) + 18a -> 22a : 0.495012 (c= 0.70357076) + +STATE 9: E= 0.313152 au 8.521 eV 68729.0 cm**-1 = 0.000000 + 19a -> 23a : 0.717334 (c= -0.84695571) + 20a -> 23a : 0.271685 (c= 0.52123391) + +STATE 10: E= 0.313175 au 8.522 eV 68734.0 cm**-1 = 0.000000 + 19a -> 23a : 0.271689 (c= 0.52123802) + 20a -> 23a : 0.717358 (c= 0.84696987) + + +------------------------------------------ +NATURAL TRANSITION ORBITALS FOR STATE 1 +------------------------------------------ + +Making the (pseudo)densities ... done +Solving eigenvalue problem for the occupied space ... done +Solving eigenvalue problem for the virtual space ... done +Natural Transition Orbitals were saved in Benzene.s1.nto +Threshold for printing occupation numbers 0.001000 + + E= 0.198358 au 5.398 eV 43534.6 cm**-1 + 20a -> 21a : n= 0.49919627 + 19a -> 22a : n= 0.49900373 + + +------------------------------------------ +NATURAL TRANSITION ORBITALS FOR STATE 2 +------------------------------------------ + +Making the (pseudo)densities ... done +Solving eigenvalue problem for the occupied space ... done +Solving eigenvalue problem for the virtual space ... done +Natural Transition Orbitals were saved in Benzene.s2.nto +Threshold for printing occupation numbers 0.001000 + + E= 0.234063 au 6.369 eV 51370.9 cm**-1 + 20a -> 21a : n= 0.48715829 + 19a -> 22a : n= 0.48563618 + 18a -> 23a : n= 0.00409599 + 17a -> 24a : n= 0.00382576 + 16a -> 25a : n= 0.00381446 + 15a -> 26a : n= 0.00280466 + 14a -> 27a : n= 0.00228572 + 13a -> 28a : n= 0.00227733 + 12a -> 29a : n= 0.00152100 + 11a -> 30a : n= 0.00151790 + 10a -> 31a : n= 0.00133181 + 9a -> 32a : n= 0.00107630 + + +------------------------------------------ +NATURAL TRANSITION ORBITALS FOR STATE 3 +------------------------------------------ + +Making the (pseudo)densities ... done +Solving eigenvalue problem for the occupied space ... done +Solving eigenvalue problem for the virtual space ... done +Natural Transition Orbitals were saved in Benzene.s3.nto +Threshold for printing occupation numbers 0.001000 + + E= 0.272734 au 7.421 eV 59858.2 cm**-1 + 20a -> 21a : n= 0.47134628 + 19a -> 22a : n= 0.46872836 + 18a -> 23a : n= 0.01134133 + 17a -> 24a : n= 0.01089411 + 16a -> 25a : n= 0.01045339 + 15a -> 26a : n= 0.00706169 + 14a -> 27a : n= 0.00554280 + 13a -> 28a : n= 0.00537106 + 12a -> 29a : n= 0.00389240 + 11a -> 30a : n= 0.00306519 + 10a -> 31a : n= 0.00124015 + + +------------------------------------------ +NATURAL TRANSITION ORBITALS FOR STATE 4 +------------------------------------------ + +Making the (pseudo)densities ... done +Solving eigenvalue problem for the occupied space ... done +Solving eigenvalue problem for the virtual space ... done +Natural Transition Orbitals were saved in Benzene.s4.nto +Threshold for printing occupation numbers 0.001000 + + E= 0.272777 au 7.423 eV 59867.6 cm**-1 + 20a -> 21a : n= 0.47171690 + 19a -> 22a : n= 0.46828954 + 18a -> 23a : n= 0.01160648 + 17a -> 24a : n= 0.01048348 + 16a -> 25a : n= 0.01020751 + 15a -> 26a : n= 0.00760136 + 14a -> 27a : n= 0.00600475 + 13a -> 28a : n= 0.00591755 + 12a -> 29a : n= 0.00308031 + 11a -> 30a : n= 0.00205085 + 10a -> 31a : n= 0.00124160 + + +------------------------------------------ +NATURAL TRANSITION ORBITALS FOR STATE 5 +------------------------------------------ + +Making the (pseudo)densities ... done +Solving eigenvalue problem for the occupied space ... done +Solving eigenvalue problem for the virtual space ... done +Natural Transition Orbitals were saved in Benzene.s5.nto +Threshold for printing occupation numbers 0.001000 + + E= 0.282698 au 7.693 eV 62045.0 cm**-1 + 20a -> 21a : n= 0.50115583 + 19a -> 22a : n= 0.49318549 + 18a -> 23a : n= 0.00553640 + + +------------------------------------------ +NATURAL TRANSITION ORBITALS FOR STATE 6 +------------------------------------------ + +Making the (pseudo)densities ... done +Solving eigenvalue problem for the occupied space ... done +Solving eigenvalue problem for the virtual space ... done +Natural Transition Orbitals were saved in Benzene.s6.nto +Threshold for printing occupation numbers 0.001000 + + E= 0.286535 au 7.797 eV 62887.1 cm**-1 + 20a -> 21a : n= 0.50417557 + 19a -> 22a : n= 0.49049016 + 18a -> 23a : n= 0.00342239 + 17a -> 24a : n= 0.00117467 + + +------------------------------------------ +NATURAL TRANSITION ORBITALS FOR STATE 7 +------------------------------------------ + +Making the (pseudo)densities ... done +Solving eigenvalue problem for the occupied space ... done +Solving eigenvalue problem for the virtual space ... done +Natural Transition Orbitals were saved in Benzene.s7.nto +Threshold for printing occupation numbers 0.001000 + + E= 0.286541 au 7.797 eV 62888.4 cm**-1 + 20a -> 21a : n= 0.50989582 + 19a -> 22a : n= 0.48478203 + 18a -> 23a : n= 0.00342176 + 17a -> 24a : n= 0.00115065 + + +------------------------------------------ +NATURAL TRANSITION ORBITALS FOR STATE 8 +------------------------------------------ + +Making the (pseudo)densities ... done +Solving eigenvalue problem for the occupied space ... done +Solving eigenvalue problem for the virtual space ... done +Natural Transition Orbitals were saved in Benzene.s8.nto +Threshold for printing occupation numbers 0.001000 + + E= 0.287046 au 7.811 eV 62999.3 cm**-1 + 20a -> 21a : n= 0.51150113 + 19a -> 22a : n= 0.48367833 + 18a -> 23a : n= 0.00289966 + + +------------------------------------------ +NATURAL TRANSITION ORBITALS FOR STATE 9 +------------------------------------------ + +Making the (pseudo)densities ... done +Solving eigenvalue problem for the occupied space ... done +Solving eigenvalue problem for the virtual space ... done +Natural Transition Orbitals were saved in Benzene.s9.nto +Threshold for printing occupation numbers 0.001000 + + E= 0.313152 au 8.521 eV 68729.0 cm**-1 + 20a -> 21a : n= 0.98979099 + 19a -> 22a : n= 0.00412469 + 18a -> 23a : n= 0.00270008 + 17a -> 24a : n= 0.00212383 + + +------------------------------------------ +NATURAL TRANSITION ORBITALS FOR STATE 10 +------------------------------------------ + +Making the (pseudo)densities ... done +Solving eigenvalue problem for the occupied space ... done +Solving eigenvalue problem for the virtual space ... done +Natural Transition Orbitals were saved in Benzene.s10.nto +Threshold for printing occupation numbers 0.001000 + + E= 0.313175 au 8.522 eV 68734.0 cm**-1 + 20a -> 21a : n= 0.98981683 + 19a -> 22a : n= 0.00411465 + 18a -> 23a : n= 0.00267933 + 17a -> 24a : n= 0.00213418 + + +----------------------------- +TD-DFT/TDA-EXCITATION SPECTRA +----------------------------- + +Center of mass = ( 0.0090, -0.0104, 0.0009) +Calculating the Dipole integrals ... done +Transforming integrals ... done +Calculating the Linear Momentum integrals ... done +Transforming integrals ... done +Calculating angular momentum integrals ... done +Transforming integrals ... done + +----------------------------------------------------------------------------- + ABSORPTION SPECTRUM VIA TRANSITION ELECTRIC DIPOLE MOMENTS +----------------------------------------------------------------------------- +State Energy Wavelength fosc T2 TX TY TZ + (cm-1) (nm) (au**2) (au) (au) (au) +----------------------------------------------------------------------------- + 1 43534.6 229.7 0.000000017 0.00000 -0.00033 0.00013 -0.00001 + 2 51370.9 194.7 0.000000481 0.00000 0.00156 0.00081 -0.00007 + 3 59858.2 167.1 1.087369886 5.98038 -0.58110 -2.37531 -0.02466 + 4 59867.6 167.0 1.086609216 5.97526 -2.37427 0.58141 -0.00685 + 5 62045.0 161.2 0.000000293 0.00000 -0.00041 0.00116 -0.00021 + 6 62887.1 159.0 0.000000257 0.00000 -0.00035 0.00025 -0.00107 + 7 62888.4 159.0 0.000000784 0.00000 -0.00022 -0.00026 -0.00200 + 8 62999.3 158.7 0.005438179 0.02842 0.00165 0.00168 -0.16856 + 9 68729.0 145.5 0.000000004 0.00000 -0.00008 0.00011 0.00000 + 10 68734.0 145.5 0.000000004 0.00000 0.00011 0.00008 0.00000 + +----------------------------------------------------------------------------- + ABSORPTION SPECTRUM VIA TRANSITION VELOCITY DIPOLE MOMENTS +----------------------------------------------------------------------------- +State Energy Wavelength fosc P2 PX PY PZ + (cm-1) (nm) (au**2) (au) (au) (au) +----------------------------------------------------------------------------- + 1 43534.6 229.7 0.000000073 0.00000 0.00011 -0.00010 0.00000 + 2 51370.9 194.7 0.000000160 0.00000 -0.00023 0.00004 0.00002 + 3 59858.2 167.1 0.186323308 0.07623 0.06540 0.26822 0.00278 + 4 59867.6 167.0 0.185581347 0.07593 0.26768 -0.06541 0.00078 + 5 62045.0 161.2 0.000000073 0.00000 0.00005 -0.00014 0.00009 + 6 62887.1 159.0 0.000000259 0.00000 0.00004 -0.00003 0.00033 + 7 62888.4 159.0 0.000000853 0.00000 0.00002 0.00003 0.00060 + 8 62999.3 158.7 0.006406494 0.00276 -0.00038 -0.00050 0.05252 + 9 68729.0 145.5 0.000000001 0.00000 0.00001 -0.00002 -0.00000 + 10 68734.0 145.5 0.000000001 0.00000 -0.00002 -0.00001 -0.00000 + +------------------------------------------------------------------- + CD SPECTRUM +------------------------------------------------------------------- +State Energy Wavelength R MX MY MZ + (cm-1) (nm) (1e40*cgs) (au) (au) (au) +------------------------------------------------------------------- + 1 43534.6 229.7 -0.00000 -0.00000 -0.00000 0.00000 + 2 51370.9 194.7 -0.00000 0.00000 -0.00000 0.00001 + 3 59858.2 167.1 -0.00060 0.00000 0.00000 0.00000 + 4 59867.6 167.0 0.00062 -0.00000 0.00000 0.00000 + 5 62045.0 161.2 0.00001 -0.00000 0.00001 0.00000 + 6 62887.1 159.0 0.00000 -0.00001 0.00001 0.00001 + 7 62888.4 159.0 -0.00000 -0.00001 -0.00001 0.00000 + 8 62999.3 158.7 0.00000 -0.00000 -0.00000 -0.00000 + 9 68729.0 145.5 -0.00231 -0.18532 -0.16773 -0.00245 + 10 68734.0 145.5 0.00232 0.16762 -0.18517 -0.00084 + +------------------------------------------------------------------- + CD SPECTRUM VIA TRANSITION VELOCITY DIPOLE MOMENTS +------------------------------------------------------------------- +State Energy Wavelength R MX MY MZ + (cm-1) (nm) (1e40*cgs) (au) (au) (au) +------------------------------------------------------------------- + 1 43534.6 229.7 0.00000 -0.00000 -0.00000 0.00000 + 2 51370.9 194.7 0.00000 0.00000 -0.00000 0.00001 + 3 59858.2 167.1 0.00025 0.00000 0.00000 0.00000 + 4 59867.6 167.0 -0.00026 -0.00000 0.00000 0.00000 + 5 62045.0 161.2 -0.00000 -0.00000 0.00001 0.00000 + 6 62887.1 159.0 0.00000 -0.00001 0.00001 0.00001 + 7 62888.4 159.0 0.00000 -0.00001 -0.00001 0.00000 + 8 62999.3 158.7 -0.00000 -0.00000 -0.00000 -0.00000 + 9 68729.0 145.5 0.00136 -0.18532 -0.16773 -0.00245 + 10 68734.0 145.5 -0.00136 0.16762 -0.18517 -0.00084 + +Total run time: 7.821 sec + + *** ORCA-CIS/TD-DFT FINISHED WITHOUT ERROR *** + +Maximum memory used throughout the entire CIS-calculation: 46.1 MB + +----------------------- +CIS/TD-DFT TOTAL ENERGY +----------------------- + + E(SCF) = -231.967897271 Eh + DE(CIS) = 0.198358024 Eh (Root 1) + ----------------------------- --------- + E(tot) = -231.769539247 Eh + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -231.769539246948 +------------------------- -------------------- + + *** 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 ... Benzene.gbw +Electron density ... Benzene.scfp +The origin for moment calculation is the CENTER OF MASS = ( 0.009031, -0.010385 0.000946) + +------------- +DIPOLE MOMENT +------------- + X Y Z +Electronic contribution: 0.00000 0.00002 0.00000 +Nuclear contribution : 0.00000 -0.00001 0.00000 + ----------------------------------------- +Total Dipole Moment : 0.00000 0.00000 0.00000 + ----------------------------------------- +Magnitude (a.u.) : 0.00000 +Magnitude (Debye) : 0.00001 + + + +-------------------- +Rotational spectrum +-------------------- + +Rotational constants in cm-1: 0.183028 0.183011 0.091510 +Rotational constants in MHz : 5487.049306 5486.539650 2743.397234 + + Dipole components along the rotational axes: +x,y,z [a.u.] : -0.000002 -0.000002 0.000000 +x,y,z [Debye]: -0.000005 -0.000006 0.000000 + + + + *** CIS RELAXED DENSITY *** + +------------------------------------------------------------------------------ + ORCA ELECTRIC PROPERTIES CALCULATION +------------------------------------------------------------------------------ + +Dipole Moment Calculation ... on +Quadrupole Moment Calculation ... off +Polarizability Calculation ... off +GBWName ... Benzene.gbw +Electron density ... Benzene.cisp +The origin for moment calculation is the CENTER OF MASS = ( 0.009031, -0.010385 0.000946) + +------------- +DIPOLE MOMENT +------------- + X Y Z +Electronic contribution: -0.00000 0.00001 0.00000 +Nuclear contribution : 0.00000 -0.00001 0.00000 + ----------------------------------------- +Total Dipole Moment : -0.00000 -0.00000 0.00000 + ----------------------------------------- +Magnitude (a.u.) : 0.00000 +Magnitude (Debye) : 0.00000 + + + +-------------------- +Rotational spectrum +-------------------- + +Rotational constants in cm-1: 0.183028 0.183011 0.091510 +Rotational constants in MHz : 5487.049306 5486.539650 2743.397234 + + Dipole components along the rotational axes: +x,y,z [a.u.] : 0.000000 0.000001 0.000000 +x,y,z [Debye]: 0.000001 0.000002 0.000001 + + +-------------------------------------------------------------------------- +WARNING: There was an error initializing an OpenFabrics device. + + Local host: kennedy74 + Local device: mlx5_0 +-------------------------------------------------------------------------- +[kennedy74:47579] 15 more processes have sent help message help-mpi-btl-openib.txt / error in device init +[kennedy74:47579] Set MCA parameter "orte_base_help_aggregate" to 0 to see all help / error messages + +Timings for individual modules: + +Sum of individual times ... 105.532 sec (= 1.759 min) +GTO integral calculation ... 11.013 sec (= 0.184 min) 10.4 % +SCF iterations ... 30.010 sec (= 0.500 min) 28.4 % +CIS module ... 34.598 sec (= 0.577 min) 32.8 % +SCF Gradient evaluation ... 29.035 sec (= 0.484 min) 27.5 % +Geometry relaxation ... 0.876 sec (= 0.015 min) 0.8 % + ****ORCA TERMINATED NORMALLY**** +TOTAL RUN TIME: 0 days 0 hours 1 minutes 55 seconds 575 msec diff --git a/regressionfiles.yaml b/regressionfiles.yaml index 52c0f1d..9bcc2c8 100644 --- a/regressionfiles.yaml +++ b/regressionfiles.yaml @@ -759,6 +759,7 @@ regressions: - loc_entry: ORCA/ORCA5.0/ADBNA_Me_Mes_MesCz.log - loc_entry: ORCA/ORCA5.0/dvb_soc.log - loc_entry: ORCA/ORCA5.0/steom_orbs.log +- loc_entry: ORCA/ORCA5.0/Benzene_opt_etsyms.log - loc_entry: Psi3/Psi3.4/dvb_sp_hf.out tests: - Psi3SPTest From d4766797120e16567b3848cd83a70c2fd2477084 Mon Sep 17 00:00:00 2001 From: oliver-s-lee Date: Wed, 2 Oct 2024 14:01:35 +0100 Subject: [PATCH 2/2] Added regression file for parsing Optimised excited states with EOM-CCSD (Gaussian) --- Gaussian/Gaussian16/Pyridine_opt-eomccsd.log | 9076 ++++++++++++++++++ regressionfiles.yaml | 1 + 2 files changed, 9077 insertions(+) create mode 100644 Gaussian/Gaussian16/Pyridine_opt-eomccsd.log diff --git a/Gaussian/Gaussian16/Pyridine_opt-eomccsd.log b/Gaussian/Gaussian16/Pyridine_opt-eomccsd.log new file mode 100644 index 0000000..372169b --- /dev/null +++ b/Gaussian/Gaussian16/Pyridine_opt-eomccsd.log @@ -0,0 +1,9076 @@ + Entering Gaussian System, Link 0=g16 + Input=/tmp/pytest-of-osl/pytest-1/test_property__destination__Ga19/Pyridine/Gaussian 16 Excited States Post-HF Optimised S(1) EOM-CCSD Gas Phase Pople Basis Sets STO-3G/Input/Pyridine.com + Output=/tmp/pytest-of-osl/pytest-1/test_property__destination__Ga19/Pyridine/Gaussian 16 Excited States Post-HF Optimised S(1) EOM-CCSD Gas Phase Pople Basis Sets STO-3G/Output/Pyridine.log + Initial command: + /gpfs1/apps/software/Gaussian16/AVX/g16/l1.exe "/scratch/tmp/osl/5806a859a1b146c8b6eb3ad76861b368/Gau-28975.inp" -scrdir="/scratch/tmp/osl/5806a859a1b146c8b6eb3ad76861b368/" + Entering Link 1 = /gpfs1/apps/software/Gaussian16/AVX/g16/l1.exe PID= 28976. + + Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 16 program. It is based on + the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 16, Revision C.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, + G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, + J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, + J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, + F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, + T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, + G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, + J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, + T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, + F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, + V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, + J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, + J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, + J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. + + ****************************************** + Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 + 1-Oct-2024 + ****************************************** + %Chk="Pyridine.chk" + %Rwf="Pyridine.rwf" + %NProcShared=16 + Will use up to 16 processors via shared memory. + %Mem=32GB + ---------------------------------------------------------------------- + #p Opt EOMCCSD=(nstates=2, root=1) STO-3G Symmetry=(Tight) Population= + (Regular) Density=(SCF) + ---------------------------------------------------------------------- + 1/18=20,19=15,38=1/1,3; + 2/9=110,12=2,40=1/2; + 3/6=3,11=9,25=1,30=1,71=1/1,2,3,8; + 4//1; + 5/5=2,38=5/2; + 8/6=1,10=1,68=101,105=8,107=1,108=2/1; + 9/8=1,41=2,42=1,68=1/14; + 8/6=4,9=120000,10=92,68=1,105=8,107=1,108=2/1,4; + 9/5=7,15=1,41=2,68=1/13; + 11/28=-16,29=200,42=3/11; + 10/5=6,28=1/2; + 6//1; + 7/12=7/1,2,3,16; + 1/18=20,19=15/3(2); + 2/9=110/2; + 99//99; + 2/9=110/2; + 3/6=3,11=9,25=1,30=1,71=1/1,2,3,8; + 4/5=5,16=3,69=1,133=2/1; + 5/5=2,38=5/2; + 8/6=4,9=120000,10=92,24=1,68=1,69=-2,105=8,107=1,108=2/1,4; + 9/5=7,15=1,41=2,68=1,114=-2/13; + 11/28=-16,29=200,42=3/11; + 10/5=6,28=1/2; + 7/12=7/1,2,3,16; + 1/18=20,19=15/3(-9); + 2/9=110/2; + 6//1; + 99/9=10/99; + Leave Link 1 at Tue Oct 1 22:19:48 2024, MaxMem= 4294967296 cpu: 2.9 elap: 0.2 + (Enter /gpfs1/apps/software/Gaussian16/AVX/g16/l101.exe) + ---------------------------------------------------------------------- + Pyridine_Excited_States_Post_HF_Optimised_S_1__EOM_CCSD_Gas_Phase_Popl + e_Basis_Sets_STO_3G + ---------------------------------------------------------------------- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + N -1.36068 -0.04851 0.00514 + C -0.69236 1.12548 0.00316 + C 0.68982 1.22568 0.00009 + C 1.43473 0.05098 -0.00151 + C 0.77522 -1.17369 0.00026 + C -0.61058 -1.17202 0.00377 + H -1.31775 2.01352 0.00412 + H 1.17356 2.19574 -0.00108 + H 2.52016 0.08962 -0.00411 + H 1.3267 -2.10691 -0.001 + H -1.17125 -2.10227 0.00566 + + ITRead= 0 0 0 0 0 0 0 0 0 0 0 + MicOpt= -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 + NAtoms= 11 NQM= 11 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 3 4 5 6 7 8 9 10 + IAtWgt= 14 12 12 12 12 12 1 1 1 1 + AtmWgt= 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 + NucSpn= 2 0 0 0 0 0 1 1 1 1 + AtZEff= -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 + NQMom= 2.0440000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NMagM= 0.4037610 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 + AtZNuc= 7.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 1.0000000 1.0000000 1.0000000 1.0000000 + + Atom 11 + IAtWgt= 1 + AtmWgt= 1.0078250 + NucSpn= 1 + AtZEff= -0.0000000 + NQMom= 0.0000000 + NMagM= 2.7928460 + AtZNuc= 1.0000000 + Leave Link 101 at Tue Oct 1 22:19:48 2024, MaxMem= 4294967296 cpu: 11.5 elap: 0.7 + (Enter /gpfs1/apps/software/Gaussian16/AVX/g16/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Initialization pass. + ---------------------------- + ! Initial Parameters ! + ! (Angstroms and Degrees) ! + -------------------------- -------------------------- + ! Name Definition Value Derivative Info. ! + -------------------------------------------------------------------------------- + ! R1 R(1,2) 1.3509 estimate D2E/DX2 ! + ! R2 R(1,6) 1.3509 estimate D2E/DX2 ! + ! R3 R(2,3) 1.3858 estimate D2E/DX2 ! + ! R4 R(2,7) 1.0862 estimate D2E/DX2 ! + ! R5 R(3,4) 1.391 estimate D2E/DX2 ! + ! R6 R(3,8) 1.084 estimate D2E/DX2 ! + ! R7 R(4,5) 1.391 estimate D2E/DX2 ! + ! R8 R(4,9) 1.0861 estimate D2E/DX2 ! + ! R9 R(5,6) 1.3858 estimate D2E/DX2 ! + ! R10 R(5,10) 1.084 estimate D2E/DX2 ! + ! R11 R(6,11) 1.0861 estimate D2E/DX2 ! + ! A1 A(2,1,6) 116.6195 estimate D2E/DX2 ! + ! A2 A(1,2,3) 123.7981 estimate D2E/DX2 ! + ! A3 A(1,2,7) 115.1936 estimate D2E/DX2 ! + ! A4 A(3,2,7) 121.0083 estimate D2E/DX2 ! + ! A5 A(2,3,4) 118.2336 estimate D2E/DX2 ! + ! A6 A(2,3,8) 120.6505 estimate D2E/DX2 ! + ! A7 A(4,3,8) 121.1159 estimate D2E/DX2 ! + ! A8 A(3,4,5) 119.3166 estimate D2E/DX2 ! + ! A9 A(3,4,9) 120.3412 estimate D2E/DX2 ! + ! A10 A(5,4,9) 120.3423 estimate D2E/DX2 ! + ! A11 A(4,5,6) 118.2344 estimate D2E/DX2 ! + ! A12 A(4,5,10) 121.1158 estimate D2E/DX2 ! + ! A13 A(6,5,10) 120.6498 estimate D2E/DX2 ! + ! A14 A(1,6,5) 123.7977 estimate D2E/DX2 ! + ! A15 A(1,6,11) 115.1934 estimate D2E/DX2 ! + ! A16 A(5,6,11) 121.0088 estimate D2E/DX2 ! + ! D1 D(6,1,2,3) -0.0106 estimate D2E/DX2 ! + ! D2 D(6,1,2,7) 179.9884 estimate D2E/DX2 ! + ! D3 D(2,1,6,5) -0.0127 estimate D2E/DX2 ! + ! D4 D(2,1,6,11) 179.9855 estimate D2E/DX2 ! + ! D5 D(1,2,3,4) 0.0227 estimate D2E/DX2 ! + ! D6 D(1,2,3,8) -179.9806 estimate D2E/DX2 ! + ! D7 D(7,2,3,4) -179.9761 estimate D2E/DX2 ! + ! D8 D(7,2,3,8) 0.0205 estimate D2E/DX2 ! + ! D9 D(2,3,4,5) -0.0119 estimate D2E/DX2 ! + ! D10 D(2,3,4,9) 179.9883 estimate D2E/DX2 ! + ! D11 D(8,3,4,5) 179.9914 estimate D2E/DX2 ! + ! D12 D(8,3,4,9) -0.0083 estimate D2E/DX2 ! + ! D13 D(3,4,5,6) -0.009 estimate D2E/DX2 ! + ! D14 D(3,4,5,10) 179.9947 estimate D2E/DX2 ! + ! D15 D(9,4,5,6) 179.9907 estimate D2E/DX2 ! + ! D16 D(9,4,5,10) -0.0056 estimate D2E/DX2 ! + ! D17 D(4,5,6,1) 0.0224 estimate D2E/DX2 ! + ! D18 D(4,5,6,11) -179.9757 estimate D2E/DX2 ! + ! D19 D(10,5,6,1) -179.9814 estimate D2E/DX2 ! + ! D20 D(10,5,6,11) 0.0205 estimate D2E/DX2 ! + -------------------------------------------------------------------------------- + Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 + Number of steps in this run= 57 maximum allowed number of steps= 100. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Tue Oct 1 22:19:49 2024, MaxMem= 4294967296 cpu: 0.1 elap: 0.0 + (Enter /gpfs1/apps/software/Gaussian16/AVX/g16/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -1.360680 -0.048510 0.005140 + 2 6 0 -0.692360 1.125480 0.003160 + 3 6 0 0.689820 1.225680 0.000090 + 4 6 0 1.434730 0.050980 -0.001510 + 5 6 0 0.775220 -1.173690 0.000260 + 6 6 0 -0.610580 -1.172020 0.003770 + 7 1 0 -1.317750 2.013520 0.004120 + 8 1 0 1.173560 2.195740 -0.001080 + 9 1 0 2.520160 0.089620 -0.004110 + 10 1 0 1.326700 -2.106910 -0.001000 + 11 1 0 -1.171250 -2.102270 0.005660 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 N 0.000000 + 2 C 1.350892 0.000000 + 3 C 2.414153 1.385811 0.000000 + 4 C 2.797188 2.383083 1.390976 0.000000 + 5 C 2.414151 2.727633 2.400889 1.390961 0.000000 + 6 C 1.350898 2.298955 2.727640 2.383076 1.385805 + 7 H 2.062477 1.086153 2.156628 3.380494 3.812984 + 8 H 3.385125 2.151077 1.083984 2.160603 3.392895 + 9 H 3.883308 3.375403 2.154250 1.086121 2.154249 + 10 H 3.385123 3.811163 3.392900 2.160593 1.083989 + 11 H 2.062478 3.263083 3.812986 3.380484 2.156626 + 6 7 8 9 10 + 6 C 0.000000 + 7 H 3.263090 0.000000 + 8 H 3.811166 2.497971 0.000000 + 9 H 3.375401 4.293135 2.499816 0.000000 + 10 H 2.151069 4.896028 4.305374 2.499820 0.000000 + 11 H 1.086149 4.118397 4.896026 4.293132 2.497963 + 11 + 11 H 0.000000 + Stoichiometry C5H5N + Framework group C1[X(C5H5N)] + Deg. of freedom 27 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -0.000035 -1.423195 -0.000011 + 2 6 0 -1.149493 -0.713509 -0.000105 + 3 6 0 -1.200432 0.671365 0.000127 + 4 6 0 0.000038 1.373993 -0.000009 + 5 6 0 1.200457 0.671307 -0.000117 + 6 6 0 1.149462 -0.713559 0.000109 + 7 1 0 -2.059231 -1.306894 -0.000399 + 8 1 0 -2.152659 1.189329 0.000353 + 9 1 0 0.000058 2.460113 -0.000026 + 10 1 0 2.152715 1.189222 -0.000310 + 11 1 0 2.059166 -1.306988 0.000431 + --------------------------------------------------------------------- + Rotational constants (GHZ): 6.0032390 5.8503451 2.9629030 + Leave Link 202 at Tue Oct 1 22:19:49 2024, MaxMem= 4294967296 cpu: 0.0 elap: 0.0 + (Enter /gpfs1/apps/software/Gaussian16/AVX/g16/l301.exe) + Standard basis: STO-3G (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + There are 35 symmetry adapted cartesian basis functions of A symmetry. + There are 35 symmetry adapted basis functions of A symmetry. + 35 basis functions, 105 primitive gaussians, 35 cartesian basis functions + 21 alpha electrons 21 beta electrons + nuclear repulsion energy 205.9416107576 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 1 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Tue Oct 1 22:19:49 2024, MaxMem= 4294967296 cpu: 0.6 elap: 0.0 + (Enter /gpfs1/apps/software/Gaussian16/AVX/g16/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 35 RedAO= T EigKep= 1.76D-01 NBF= 35 + NBsUse= 35 1.00D-06 EigRej= -1.00D+00 NBFU= 35 + Leave Link 302 at Tue Oct 1 22:19:49 2024, MaxMem= 4294967296 cpu: 1.4 elap: 0.1 + (Enter /gpfs1/apps/software/Gaussian16/AVX/g16/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Tue Oct 1 22:19:49 2024, MaxMem= 4294967296 cpu: 0.5 elap: 0.0 + (Enter /gpfs1/apps/software/Gaussian16/AVX/g16/l308.exe) + Leave Link 308 at Tue Oct 1 22:19:49 2024, MaxMem= 4294967296 cpu: 0.5 elap: 0.0 + (Enter /gpfs1/apps/software/Gaussian16/AVX/g16/l401.exe) + ExpMin= 1.69D-01 ExpMax= 9.91D+01 ExpMxC= 9.91D+01 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -243.880087140110 + JPrj=0 DoOrth=F DoCkMO=F. + Leave Link 401 at Tue Oct 1 22:19:49 2024, MaxMem= 4294967296 cpu: 2.2 elap: 0.1 + (Enter /gpfs1/apps/software/Gaussian16/AVX/g16/l502.exe) + Keep R1 ints in memory in canonical form, NReq=3439887. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 630 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Two-electron integral symmetry not used. + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + NGot= 4294967296 LenX= 4294764521 LenY= 4294762855 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + + Cycle 1 Pass 1 IDiag 1: + E= -243.580089577112 + DIIS: error= 5.08D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -243.580089577112 IErMin= 1 ErrMin= 5.08D-02 + ErrMax= 5.08D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.10D-02 BMatP= 8.10D-02 + IDIUse=3 WtCom= 4.92D-01 WtEn= 5.08D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.606 Goal= None Shift= 0.000 + GapD= 0.606 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. + RMSDP=8.90D-03 MaxDP=7.96D-02 OVMax= 0.00D+00 + + Cycle 2 Pass 1 IDiag 1: + E= -243.635689140279 Delta-E= -0.055599563167 Rises=F Damp=F + DIIS: error= 8.73D-03 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -243.635689140279 IErMin= 2 ErrMin= 8.73D-03 + ErrMax= 8.73D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.98D-03 BMatP= 8.10D-02 + IDIUse=3 WtCom= 9.13D-01 WtEn= 8.73D-02 + Coeff-Com: 0.739D-02 0.993D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.674D-02 0.993D+00 + Gap= 0.549 Goal= None Shift= 0.000 + RMSDP=2.37D-03 MaxDP=2.97D-02 DE=-5.56D-02 OVMax= 0.00D+00 + + Cycle 3 Pass 1 IDiag 1: + E= -243.637611650717 Delta-E= -0.001922510438 Rises=F Damp=F + DIIS: error= 4.08D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -243.637611650717 IErMin= 3 ErrMin= 4.08D-03 + ErrMax= 4.08D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.87D-04 BMatP= 1.98D-03 + IDIUse=3 WtCom= 9.59D-01 WtEn= 4.08D-02 + Coeff-Com: -0.225D-01 0.314D+00 0.708D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.216D-01 0.302D+00 0.720D+00 + Gap= 0.543 Goal= None Shift= 0.000 + RMSDP=8.83D-04 MaxDP=8.51D-03 DE=-1.92D-03 OVMax= 0.00D+00 + + Cycle 4 Pass 1 IDiag 1: + E= -243.638252023019 Delta-E= -0.000640372301 Rises=F Damp=F + DIIS: error= 6.01D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -243.638252023019 IErMin= 4 ErrMin= 6.01D-04 + ErrMax= 6.01D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.16D-06 BMatP= 4.87D-04 + IDIUse=3 WtCom= 9.94D-01 WtEn= 6.01D-03 + Coeff-Com: 0.292D-02-0.711D-01-0.788D-01 0.115D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.290D-02-0.706D-01-0.783D-01 0.115D+01 + Gap= 0.543 Goal= None Shift= 0.000 + RMSDP=1.45D-04 MaxDP=2.17D-03 DE=-6.40D-04 OVMax= 0.00D+00 + + Cycle 5 Pass 1 IDiag 1: + E= -243.638265430767 Delta-E= -0.000013407748 Rises=F Damp=F + DIIS: error= 1.09D-04 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -243.638265430767 IErMin= 5 ErrMin= 1.09D-04 + ErrMax= 1.09D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.27D-07 BMatP= 5.16D-06 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.09D-03 + Coeff-Com: 0.712D-03-0.791D-02-0.303D-01-0.453D-01 0.108D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.711D-03-0.790D-02-0.303D-01-0.453D-01 0.108D+01 + Gap= 0.543 Goal= None Shift= 0.000 + RMSDP=5.10D-05 MaxDP=5.89D-04 DE=-1.34D-05 OVMax= 0.00D+00 + + Cycle 6 Pass 1 IDiag 1: + E= -243.638267236719 Delta-E= -0.000001805953 Rises=F Damp=F + DIIS: error= 7.84D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -243.638267236719 IErMin= 6 ErrMin= 7.84D-05 + ErrMax= 7.84D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-07 BMatP= 6.27D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.395D-03 0.924D-02 0.107D-01-0.104D+00-0.353D+00 0.144D+01 + Coeff: -0.395D-03 0.924D-02 0.107D-01-0.104D+00-0.353D+00 0.144D+01 + Gap= 0.543 Goal= None Shift= 0.000 + RMSDP=3.62D-05 MaxDP=4.99D-04 DE=-1.81D-06 OVMax= 0.00D+00 + + Cycle 7 Pass 1 IDiag 1: + E= -243.638267835177 Delta-E= -0.000000598457 Rises=F Damp=F + DIIS: error= 2.96D-05 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -243.638267835177 IErMin= 7 ErrMin= 2.96D-05 + ErrMax= 2.96D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.26D-08 BMatP= 1.19D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.137D-04-0.145D-02 0.212D-02 0.551D-01-0.269D+00-0.398D-01 + Coeff-Com: 0.125D+01 + Coeff: 0.137D-04-0.145D-02 0.212D-02 0.551D-01-0.269D+00-0.398D-01 + Coeff: 0.125D+01 + Gap= 0.543 Goal= None Shift= 0.000 + RMSDP=1.55D-05 MaxDP=1.93D-04 DE=-5.98D-07 OVMax= 0.00D+00 + + Cycle 8 Pass 1 IDiag 1: + E= -243.638267920057 Delta-E= -0.000000084880 Rises=F Damp=F + DIIS: error= 6.78D-06 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -243.638267920057 IErMin= 8 ErrMin= 6.78D-06 + ErrMax= 6.78D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-09 BMatP= 2.26D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.206D-04-0.484D-04-0.145D-02-0.150D-01 0.109D+00 0.183D-01 + Coeff-Com: -0.724D+00 0.161D+01 + Coeff: 0.206D-04-0.484D-04-0.145D-02-0.150D-01 0.109D+00 0.183D-01 + Coeff: -0.724D+00 0.161D+01 + Gap= 0.543 Goal= None Shift= 0.000 + RMSDP=3.78D-06 MaxDP=4.65D-05 DE=-8.49D-08 OVMax= 0.00D+00 + + Cycle 9 Pass 1 IDiag 1: + E= -243.638267924884 Delta-E= -0.000000004827 Rises=F Damp=F + DIIS: error= 1.29D-06 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -243.638267924884 IErMin= 9 ErrMin= 1.29D-06 + ErrMax= 1.29D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.24D-11 BMatP= 1.19D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.848D-06 0.531D-04 0.318D-04-0.175D-02 0.490D-02 0.176D-01 + Coeff-Com: -0.511D-01-0.505D-01 0.108D+01 + Coeff: -0.848D-06 0.531D-04 0.318D-04-0.175D-02 0.490D-02 0.176D-01 + Coeff: -0.511D-01-0.505D-01 0.108D+01 + Gap= 0.543 Goal= None Shift= 0.000 + RMSDP=5.47D-07 MaxDP=4.70D-06 DE=-4.83D-09 OVMax= 0.00D+00 + + Cycle 10 Pass 1 IDiag 1: + E= -243.638267925033 Delta-E= -0.000000000149 Rises=F Damp=F + DIIS: error= 5.31D-07 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -243.638267925033 IErMin=10 ErrMin= 5.31D-07 + ErrMax= 5.31D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.99D-12 BMatP= 6.24D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.321D-05 0.110D-04 0.266D-03 0.208D-02-0.179D-01 0.995D-03 + Coeff-Com: 0.100D+00-0.252D+00 0.787D-01 0.109D+01 + Coeff: -0.321D-05 0.110D-04 0.266D-03 0.208D-02-0.179D-01 0.995D-03 + Coeff: 0.100D+00-0.252D+00 0.787D-01 0.109D+01 + Gap= 0.543 Goal= None Shift= 0.000 + RMSDP=2.54D-07 MaxDP=3.59D-06 DE=-1.49D-10 OVMax= 0.00D+00 + + Cycle 11 Pass 1 IDiag 1: + E= -243.638267925056 Delta-E= -0.000000000023 Rises=F Damp=F + DIIS: error= 6.10D-08 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -243.638267925056 IErMin=11 ErrMin= 6.10D-08 + ErrMax= 6.10D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.26D-13 BMatP= 7.99D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.117D-05-0.364D-05-0.996D-04-0.851D-03 0.716D-02-0.383D-03 + Coeff-Com: -0.409D-01 0.106D+00-0.715D-01-0.409D+00 0.141D+01 + Coeff: 0.117D-05-0.364D-05-0.996D-04-0.851D-03 0.716D-02-0.383D-03 + Coeff: -0.409D-01 0.106D+00-0.715D-01-0.409D+00 0.141D+01 + Gap= 0.543 Goal= None Shift= 0.000 + RMSDP=2.68D-08 MaxDP=3.02D-07 DE=-2.33D-11 OVMax= 0.00D+00 + + Cycle 12 Pass 1 IDiag 1: + E= -243.638267925057 Delta-E= -0.000000000001 Rises=F Damp=F + DIIS: error= 5.35D-09 at cycle 12 NSaved= 12. + NSaved=12 IEnMin=12 EnMin= -243.638267925057 IErMin=12 ErrMin= 5.35D-09 + ErrMax= 5.35D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.46D-16 BMatP= 1.26D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.237D-06 0.841D-06 0.202D-04 0.167D-03-0.143D-02 0.843D-04 + Coeff-Com: 0.816D-02-0.212D-01 0.144D-01 0.826D-01-0.332D+00 0.125D+01 + Coeff: -0.237D-06 0.841D-06 0.202D-04 0.167D-03-0.143D-02 0.843D-04 + Coeff: 0.816D-02-0.212D-01 0.144D-01 0.826D-01-0.332D+00 0.125D+01 + Gap= 0.543 Goal= None Shift= 0.000 + RMSDP=2.72D-09 MaxDP=4.46D-08 DE=-6.25D-13 OVMax= 0.00D+00 + + SCF Done: E(RHF) = -243.638267925 A.U. after 12 cycles + NFock= 12 Conv=0.27D-08 -V/T= 2.0090 + KE= 2.414567063465D+02 PE=-9.800352180734D+02 EE= 2.889986330442D+02 + Leave Link 502 at Tue Oct 1 22:19:49 2024, MaxMem= 4294967296 cpu: 1.5 elap: 0.1 + (Enter /gpfs1/apps/software/Gaussian16/AVX/g16/l801.exe) + ExpMin= 1.69D-01 ExpMax= 9.91D+01 ExpMxC= 9.91D+01 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 1.88D-04 + Largest core mixing into a valence orbital is 2.82D-04 + Range of M.O.s used for correlation: 7 35 + NBasis= 35 NAE= 21 NBE= 21 NFC= 6 NFV= 0 + NROrb= 29 NOA= 15 NOB= 15 NVA= 14 NVB= 14 + Leave Link 801 at Tue Oct 1 22:19:49 2024, MaxMem= 4294967296 cpu: 0.9 elap: 0.1 + (Enter /gpfs1/apps/software/Gaussian16/AVX/g16/l914.exe) + RHF ground state + Keep R1, R2, and R3 ints in memory in canonical form, NReq=3837757. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 630 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Two-electron integral symmetry not used. + MDV= 4294967296 DFT=F DoStab=F Mixed=F DoRPA=F DoScal=F NonHer=F + Making orbital integer symmetry assigments: + Orbital symmetries: + Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) + Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) + 12 initial guesses have been made. + Convergence on wavefunction: 0.001000000000000 + Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03. + Max sub-space: 840 roots to seek: 12 dimension of matrix: 420 + Iteration 1 Dimension 12 NMult 0 NNew 12 + CISAX will form 12 AO SS matrices at one time. + NMat= 12 NSing= 12 JSym2X= 0. + New state 1 was old state 5 + New state 2 was old state 1 + New state 3 was old state 6 + Excitation Energies [eV] at current iteration: + Root 1 : 7.014697175912942 + Root 2 : 7.799352633297339 + Root 3 : 8.535017025481766 + Root 4 : 9.471361636785185 + Root 5 : 11.299823829274628 + Root 6 : 11.641899043558853 + Root 7 : 11.995709961693583 + Root 8 : 12.250482128478708 + Root 9 : 12.559594298350859 + Root 10 : 13.586305650733669 + Root 11 : 14.176279282812732 + Root 12 : 14.339563504322511 + Iteration 2 Dimension 24 NMult 12 NNew 12 + CISAX will form 12 AO SS matrices at one time. + NMat= 12 NSing= 12 JSym2X= 0. + Root 1 not converged, maximum delta is 0.179045944255099 + Root 2 not converged, maximum delta is 0.019604375597563 + Root 3 not converged, maximum delta is 0.086459042871077 + Excitation Energies [eV] at current iteration: + Root 1 : 6.173498435780536 Change is -0.841198740132407 + Root 2 : 7.767339072783495 Change is -0.032013560513844 + Root 3 : 8.214563632515668 Change is -0.320453392966097 + Root 4 : 8.433541252953157 Change is -1.037820383832028 + Root 5 : 10.420256599282476 Change is -0.879567229992152 + Root 6 : 10.546954304118826 Change is -1.448755657574759 + Root 7 : 10.741182232386249 Change is -1.509299896092460 + Root 8 : 11.181348431198197 Change is -0.460550612360656 + Root 9 : 11.702466635779997 Change is -0.857127662570863 + Root 10 : 12.864964981092973 Change is -0.721340669640696 + Root 11 : 13.233874935524222 Change is -0.942404347288510 + Root 12 : 13.573262690803761 Change is -0.766300813518750 + Iteration 3 Dimension 27 NMult 24 NNew 3 + CISAX will form 3 AO SS matrices at one time. + NMat= 3 NSing= 3 JSym2X= 0. + Root 1 not converged, maximum delta is 0.011088255802264 + Root 2 has converged. + Root 3 not converged, maximum delta is 0.013116006422145 + Excitation Energies [eV] at current iteration: + Root 1 : 6.156482517527166 Change is -0.017015918253369 + Root 2 : 7.767048094158574 Change is -0.000290978624920 + Root 3 : 8.208279441961722 Change is -0.006284190553946 + Iteration 4 Dimension 29 NMult 27 NNew 2 + CISAX will form 2 AO SS matrices at one time. + NMat= 2 NSing= 2 JSym2X= 0. + Root 1 not converged, maximum delta is 0.006569469511844 + Root 2 has converged. + Root 3 not converged, maximum delta is 0.002225672035675 + Excitation Energies [eV] at current iteration: + Root 1 : 6.155045778208454 Change is -0.001436739318712 + Root 2 : 7.767048093837655 Change is -0.000000000320919 + Root 3 : 8.208005863896657 Change is -0.000273578065065 + Iteration 5 Dimension 31 NMult 29 NNew 2 + CISAX will form 2 AO SS matrices at one time. + NMat= 2 NSing= 2 JSym2X= 0. + Root 1 not converged, maximum delta is 0.001224538672718 + Root 2 has converged. + Root 3 has converged. + Excitation Energies [eV] at current iteration: + Root 1 : 6.154973273949759 Change is -0.000072504258695 + Root 2 : 7.767048093742249 Change is -0.000000000095405 + Root 3 : 8.207984352245250 Change is -0.000021511651408 + Iteration 6 Dimension 32 NMult 31 NNew 1 + CISAX will form 1 AO SS matrices at one time. + NMat= 1 NSing= 1 JSym2X= 0. + Root 1 has converged. + Root 2 has converged. + Root 3 has converged. + Excitation Energies [eV] at current iteration: + Root 1 : 6.154970991643268 Change is -0.000002282306490 + Root 2 : 7.767048093737726 Change is -0.000000000004524 + Root 3 : 8.207984352244038 Change is -0.000000000001211 + Convergence achieved on expansion vectors. + *********************************************************************** + Excited states from singles matrix: + *********************************************************************** + + 1PDM for each excited state written to RWF 633 + Ground to excited state transition densities written to RWF 633 + Ground to excited state transition electric dipole moments (Au): + state X Y Z Dip. S. Osc. + 1 -0.0001 0.0000 0.2823 0.0797 0.0120 + 2 -0.2843 0.0000 -0.0000 0.0808 0.0154 + 3 0.0000 0.0002 -0.0000 0.0000 0.0000 + Ground to excited state transition velocity dipole moments (Au): + state X Y Z Dip. S. Osc. + 1 -0.0000 -0.0000 -0.1289 0.0166 0.0490 + 2 0.0025 -0.0000 0.0000 0.0000 0.0000 + 3 -0.0000 -0.0000 -0.0000 0.0000 0.0000 + Ground to excited state transition magnetic dipole moments (Au): + state X Y Z + 1 1.3018 -0.0001 -0.0001 + 2 -0.0002 0.0000 -0.0901 + 3 -0.0000 -0.0694 0.0000 + Ground to excited state transition velocity quadrupole moments (Au): + state XX YY ZZ XY XZ YZ + 1 0.0000 -0.0000 0.0000 0.0001 -0.0000 0.2845 + 2 -0.0000 0.0000 0.0000 -0.0130 0.0000 0.0000 + 3 -0.0004 0.0007 0.0001 -0.0000 -0.0836 0.0000 + <0|del|b> * + <0|del|b> * + Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) + state XX YY ZZ R(velocity) E-M Angle + 1 -0.0031 0.0232 -0.0128 0.0024 90.00 + 2 -0.0018 -0.0019 -0.0006 -0.0014 90.00 + 3 -0.0005 0.0000 0.0052 0.0016 90.00 + 1/2[<0|r|b>* + (<0|rxdel|b>*)*] + Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) + state XX YY ZZ R(length) + 1 0.1236 0.0000 0.0199 0.0478 + 2 -0.0366 -0.0000 -0.0016 -0.0127 + 3 0.0000 0.0111 0.0000 0.0037 + 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) + state X Y Z Dip. S. Osc.(frdel) + 1 0.0000 -0.0000 -0.0364 0.0364 0.0243 + 2 -0.0007 -0.0000 -0.0000 0.0007 0.0005 + 3 -0.0000 -0.0000 0.0000 0.0000 0.0000 + + Excitation energies and oscillator strengths: + + Excited State 1: Singlet-A 6.1550 eV 201.44 nm f=0.0120 =0.000 + 19 -> 22 0.66316 + 19 -> 24 0.20825 + This state for optimization and/or second-order correction. + Total Energy, E(CIS/TDA) = -243.412076903 + Copying the excited state density for this state as the 1-particle RhoCI density. + + Excited State 2: Singlet-A 7.7670 eV 159.63 nm f=0.0154 =0.000 + 20 -> 23 -0.43804 + 21 -> 22 0.55425 + + Excited State 3: Singlet-A 8.2080 eV 151.05 nm f=0.0000 =0.000 + 19 -> 23 0.69145 + SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 3 LETran= 64. + Leave Link 914 at Tue Oct 1 22:19:49 2024, MaxMem= 4294967296 cpu: 1.7 elap: 0.1 + (Enter /gpfs1/apps/software/Gaussian16/AVX/g16/l801.exe) + Windowed orbitals will be sorted by symmetry type. + Range of M.O.s used for correlation: 7 35 + NBasis= 35 NAE= 21 NBE= 21 NFC= 6 NFV= 0 + NROrb= 29 NOA= 15 NOB= 15 NVA= 14 NVB= 14 + MOs do not have abelian symmetry and doing EOM, so symmetry turned off. + Leave Link 801 at Tue Oct 1 22:19:49 2024, MaxMem= 4294967296 cpu: 0.5 elap: 0.0 + (Enter /gpfs1/apps/software/Gaussian16/AVX/g16/l804.exe) + Closed-shell transformation, MDV= 4294967296 ITran=4 ISComp=1. + Semi-Direct transformation. + ModeAB= 2 MOrb= 15 LenV= 4294821684 + LASXX= 100380 LTotXX= 100380 LenRXX= 100380 + LTotAB= 118350 MaxLAS= 274050 LenRXY= 274050 + NonZer= 285795 LenScr= 786432 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 1160862 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 16 + JobTyp=0 Pass 1: I= 1 to 15. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Begin second half transformation for I= 10. + Begin second half transformation for I= 10. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.1820543060D-01 E2= -0.3701663715D-01 + alpha-beta T2 = 0.1287535206D+00 E2= -0.2732390243D+00 + beta-beta T2 = 0.1820543060D-01 E2= -0.3701663715D-01 + ANorm= 0.1079427803D+01 + E2 = -0.3472722986D+00 EUMP2 = -0.24398554022365D+03 + Leave Link 804 at Tue Oct 1 22:19:50 2024, MaxMem= 4294967296 cpu: 7.5 elap: 0.5 + (Enter /gpfs1/apps/software/Gaussian16/AVX/g16/l913.exe) + CIDS: MDV= 4294967296. + Frozen-core window: NFC= 6 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using DD3R+UMP44R for 1st iteration. + Using DD4RQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in canonical form, NReq=3641699. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 630 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Two-electron integral symmetry not used. + CIDS: In Core Option IDoMem= 1. + Coupled Cluster theory with single and double substitutions + =========================================================== + Iterations= 50 Convergence= 0.100D-07 + Produce multiple copies of IABC intergrals + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + MP4(R+Q)= 0.72718141D-02 + Maximum subspace dimension= 5 + A-vector RMS= 3.7685001D-03 Max= 1.9292703D-02 conv= 1.00D-06. + RLE energy= -0.3896934099 + E3= -0.45115746D-01 EUMP3= -0.24403065597D+03 + E4(DQ)= -0.11424740D-01 UMP4(DQ)= -0.24404208071D+03 + E4(SDQ)= -0.12521188D-01 UMP4(SDQ)= -0.24404317716D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.38507555 E(Corr)= -244.02334348 + NORM(A)= 0.11022268D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + A-vector RMS= 9.4167346D-04 Max= 1.5551757D-02 conv= 1.00D-06. + RLE energy= -0.4114301192 + DE(Corr)= -0.40376413 E(CORR)= -244.04203205 Delta=-1.87D-02 + NORM(A)= 0.11198739D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + A-vector RMS= 5.2611744D-04 Max= 5.5281740D-03 conv= 1.00D-06. + RLE energy= -0.4145254545 + DE(Corr)= -0.41139085 E(CORR)= -244.04965878 Delta=-7.63D-03 + NORM(A)= 0.11263981D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + A-vector RMS= 2.0001536D-04 Max= 2.5907682D-03 conv= 1.00D-06. + RLE energy= -0.4154618759 + DE(Corr)= -0.41478812 E(CORR)= -244.05305605 Delta=-3.40D-03 + NORM(A)= 0.11288757D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + A-vector RMS= 7.3745350D-05 Max= 3.6253017D-04 conv= 1.00D-06. + RLE energy= -0.4154653104 + DE(Corr)= -0.41540677 E(CORR)= -244.05367470 Delta=-6.19D-04 + NORM(A)= 0.11291480D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + A-vector RMS= 1.9642473D-05 Max= 1.0071497D-04 conv= 1.00D-06. + RLE energy= -0.4154237467 + DE(Corr)= -0.41544779 E(CORR)= -244.05371571 Delta=-4.10D-05 + NORM(A)= 0.11291510D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + A-vector RMS= 8.2646903D-06 Max= 3.8193245D-05 conv= 1.00D-06. + RLE energy= -0.4154453274 + DE(Corr)= -0.41544479 E(CORR)= -244.05371271 Delta= 3.00D-06 + NORM(A)= 0.11291696D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + A-vector RMS= 2.5117920D-06 Max= 9.5987144D-06 conv= 1.00D-06. + RLE energy= -0.4154447804 + DE(Corr)= -0.41544517 E(CORR)= -244.05371310 Delta=-3.89D-07 + NORM(A)= 0.11291699D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + A-vector RMS= 7.1549029D-07 Max= 4.4754213D-06 conv= 1.00D-06. + RLE energy= -0.4154473086 + DE(Corr)= -0.41544686 E(CORR)= -244.05371478 Delta=-1.68D-06 + NORM(A)= 0.11291720D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + A-vector RMS= 3.3759882D-07 Max= 1.9824085D-06 conv= 1.00D-06. + RLE energy= -0.4154481298 + DE(Corr)= -0.41544773 E(CORR)= -244.05371566 Delta=-8.79D-07 + NORM(A)= 0.11291732D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + A-vector RMS= 9.2650854D-08 Max= 1.2513927D-06 conv= 1.00D-06. + RLE energy= -0.4154485542 + DE(Corr)= -0.41544829 E(CORR)= -244.05371622 Delta=-5.60D-07 + NORM(A)= 0.11291741D+01 + Iteration Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + A-vector RMS= 5.2058885D-08 Max= 4.6468054D-07 conv= 1.00D-06. + RLE energy= -0.4154487236 + DE(Corr)= -0.41544860 E(CORR)= -244.05371652 Delta=-3.02D-07 + NORM(A)= 0.11291745D+01 + Iteration Nr. 13 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + A-vector RMS= 1.1439243D-08 Max= 1.5384591D-07 conv= 1.00D-06. + RLE energy= -0.4154487499 + DE(Corr)= -0.41544872 E(CORR)= -244.05371665 Delta=-1.26D-07 + NORM(A)= 0.11291746D+01 + Iteration Nr. 14 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + A-vector RMS= 6.4195432D-09 Max= 4.6565171D-08 conv= 1.00D-06. + RLE energy= -0.4154487604 + DE(Corr)= -0.41544875 E(CORR)= -244.05371668 Delta=-2.96D-08 + NORM(A)= 0.11291746D+01 + Iteration Nr. 15 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + A-vector RMS= 2.6021801D-09 Max= 1.2708350D-08 conv= 1.00D-06. + RLE energy= -0.4154487616 + DE(Corr)= -0.41544876 E(CORR)= -244.05371669 Delta=-8.00D-09 + NORM(A)= 0.11291746D+01 + CI/CC converged in 15 iterations to DelEn=-8.00D-09 Conv= 1.00D-08 ErrA1= 2.60D-09 Conv= 1.00D-06 + Wavefunction amplitudes converged. E(Corr)= -244.05371669 + Dominant configurations: + *********************** + Spin Case I J A B Value + ABAB 20 20 22 22 -0.151399D+00 + ABAB 21 21 23 23 -0.148842D+00 + Largest amplitude= 1.51D-01 + + Z-amplitude iterations + + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + A-vector RMS= 1.5567982D-03 Max= 7.7054896D-03 conv= 1.00D-06. + RLE energy= -0.4154499909 + DE(Z)= -0.40004581 E(Z)= -244.03831373 Delta= 1.54D-02 + NORM(A)= 0.11291754D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + A-vector RMS= 1.5569084D-03 Max= 7.7060816D-03 conv= 1.00D-06. + RLE energy= -0.4154505744 + DE(Z)= -0.40004589 E(Z)= -244.03831382 Delta=-8.49D-08 + NORM(A)= 0.11291757D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + A-vector RMS= 1.5569635D-03 Max= 7.7063543D-03 conv= 1.00D-06. + RLE energy= -0.4154513571 + DE(Z)= -0.40004589 E(Z)= -244.03831382 Delta= 1.80D-10 + NORM(A)= 0.11291762D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + A-vector RMS= 1.5570532D-03 Max= 7.7067478D-03 conv= 1.00D-06. + RLE energy= -0.4154536696 + DE(Z)= -0.40004591 E(Z)= -244.03831383 Delta=-1.45D-08 + NORM(A)= 0.11291775D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + A-vector RMS= 1.5572772D-03 Max= 7.7078619D-03 conv= 1.00D-06. + RLE energy= -0.3995255973 + DE(Z)= -0.40004598 E(Z)= -244.03831390 Delta=-6.93D-08 + NORM(A)= 0.11203002D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + A-vector RMS= 2.5562702D-06 Max= 1.9258116D-05 conv= 1.00D-06. + RLE energy= -0.3995337356 + DE(Z)= -0.39952515 E(Z)= -244.03779308 Delta= 5.21D-04 + NORM(A)= 0.11203357D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + A-vector RMS= 2.4881699D-06 Max= 9.0700818D-06 conv= 1.00D-06. + RLE energy= -0.3995286632 + DE(Z)= -0.39953212 E(Z)= -244.03780004 Delta=-6.97D-06 + NORM(A)= 0.11203236D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + A-vector RMS= 6.0951536D-07 Max= 2.8644515D-06 conv= 1.00D-06. + RLE energy= -0.3995280086 + DE(Z)= -0.39952856 E(Z)= -244.03779648 Delta= 3.56D-06 + NORM(A)= 0.11203236D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + A-vector RMS= 5.8578556D-07 Max= 2.8965306D-06 conv= 1.00D-06. + RLE energy= -0.3995288380 + DE(Z)= -0.39952849 E(Z)= -244.03779642 Delta= 6.20D-08 + NORM(A)= 0.11203249D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + A-vector RMS= 2.0925253D-07 Max= 1.0966292D-06 conv= 1.00D-06. + RLE energy= -0.3995287590 + DE(Z)= -0.39952874 E(Z)= -244.03779666 Delta=-2.40D-07 + NORM(A)= 0.11203251D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + A-vector RMS= 2.2964390D-08 Max= 1.9471391D-07 conv= 1.00D-06. + RLE energy= -0.3995288067 + DE(Z)= -0.39952878 E(Z)= -244.03779670 Delta=-4.40D-08 + NORM(A)= 0.11203252D+01 + Iteration Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + A-vector RMS= 8.9335922D-09 Max= 3.2127383D-08 conv= 1.00D-06. + RLE energy= -0.3995288053 + DE(Z)= -0.39952880 E(Z)= -244.03779673 Delta=-2.30D-08 + NORM(A)= 0.11203252D+01 + Iteration Nr. 13 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + A-vector RMS= 3.4583727D-09 Max= 2.2936422D-08 conv= 1.00D-06. + RLE energy= -0.3995287991 + DE(Z)= -0.39952880 E(Z)= -244.03779673 Delta= 8.72D-10 + NORM(A)= 0.11203252D+01 + CI/CC converged in 13 iterations to DelEn= 8.72D-10 Conv= 1.00D-08 ErrA1= 3.46D-09 Conv= 1.00D-06 + Z-amplitudes converged. + + ====================================== + + EOM-CCSD + + ====================================== + + Processing Closed Shell Singlets + + ***************************************************** + Starting Irrep 1 + Dimension of the space: + Singles AA= 210, Singles BB= 210, Doubles AA= 9555, + Doubles AB= 44100, Doubles BB= 9555, Total= 44310 + EnOnly = F DoTwo = F, DoSame = F, DoRgt = T, DoLft = F, DoTrip = F, + MSek = 2, InMSek = 2, MConv = 2, MaxMI = 40, Conv = 1.00D-06 + + Right Eigenvector. + + Vector Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Vector Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 2, NOld= 0, NNew= 2 + Right eigenvalues (eV) at iteration 1 + Root 1 = 8.365468208323 + Root 2 = 10.792081007168 + Norms of the Right Residuals + Root I= 1 Norm= 3.83D-01 Max= 8.67D-02 + Root I= 2 Norm= 5.20D-01 Max= 9.99D-02 + New vectors created: 2 + + Right Eigenvector. + + Vector Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Vector Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 4, NOld= 2, NNew= 2 + Right eigenvalues (eV) at iteration 2 + Root 1 = 5.931693493317 + Root 2 = 6.185833129108 + Norms of the Right Residuals + Root I= 1 Norm= 1.28D-01 Max= 3.99D-02 + Root I= 2 Norm= 1.03D-01 Max= 9.68D-03 + New vectors created: 2 + + Right Eigenvector. + + Vector Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Vector Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 6, NOld= 4, NNew= 2 + Right eigenvalues (eV) at iteration 3 + Root 1 = 5.665122606136 + Root 2 = 6.134649908175 + Norms of the Right Residuals + Root I= 1 Norm= 8.27D-02 Max= 1.99D-02 + Root I= 2 Norm= 3.30D-02 Max= 4.36D-03 + New vectors created: 2 + + Right Eigenvector. + + Vector Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Vector Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 8, NOld= 6, NNew= 2 + Right eigenvalues (eV) at iteration 4 + Root 1 = 5.587278699596 + Root 2 = 6.149939115287 + Norms of the Right Residuals + Root I= 1 Norm= 3.12D-02 Max= 5.32D-03 + Root I= 2 Norm= 1.15D-02 Max= 2.76D-03 + New vectors created: 2 + + Right Eigenvector. + + Vector Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Vector Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 10, NOld= 8, NNew= 2 + Right eigenvalues (eV) at iteration 5 + Root 1 = 5.566427712960 + Root 2 = 6.152889458482 + Norms of the Right Residuals + Root I= 1 Norm= 1.23D-02 Max= 1.48D-03 + Root I= 2 Norm= 5.01D-03 Max= 6.83D-04 + New vectors created: 2 + + Right Eigenvector. + + Vector Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Vector Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 12, NOld= 10, NNew= 2 + Right eigenvalues (eV) at iteration 6 + Root 1 = 5.562113119334 + Root 2 = 6.150409288857 + Norms of the Right Residuals + Root I= 1 Norm= 4.73D-03 Max= 8.61D-04 + Root I= 2 Norm= 2.39D-03 Max= 3.55D-04 + New vectors created: 2 + + Right Eigenvector. + + Vector Nr. 13 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Vector Nr. 14 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 14, NOld= 12, NNew= 2 + Right eigenvalues (eV) at iteration 7 + Root 1 = 5.560242282234 + Root 2 = 6.148826754876 + Norms of the Right Residuals + Root I= 1 Norm= 1.76D-03 Max= 2.16D-04 + Root I= 2 Norm= 9.62D-04 Max= 6.51D-05 + New vectors created: 2 + + Right Eigenvector. + + Vector Nr. 15 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Vector Nr. 16 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 16, NOld= 14, NNew= 2 + Right eigenvalues (eV) at iteration 8 + Root 1 = 5.559954924975 + Root 2 = 6.148923564841 + Norms of the Right Residuals + Root I= 1 Norm= 7.34D-04 Max= 9.10D-05 + Root I= 2 Norm= 3.07D-04 Max= 3.12D-05 + New vectors created: 2 + + Right Eigenvector. + + Vector Nr. 17 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Vector Nr. 18 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 18, NOld= 16, NNew= 2 + Right eigenvalues (eV) at iteration 9 + Root 1 = 5.559900420768 + Root 2 = 6.148985425087 + Norms of the Right Residuals + Root I= 1 Norm= 2.90D-04 Max= 4.57D-05 + Root I= 2 Norm= 1.07D-04 Max= 1.01D-05 + New vectors created: 2 + + Right Eigenvector. + + Vector Nr. 19 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Vector Nr. 20 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 20, NOld= 18, NNew= 2 + Right eigenvalues (eV) at iteration 10 + Root 1 = 5.559852182342 + Root 2 = 6.148997115909 + Norms of the Right Residuals + Root I= 1 Norm= 1.25D-04 Max= 1.75D-05 + Root I= 2 Norm= 3.82D-05 Max= 4.40D-06 + New vectors created: 2 + + Right Eigenvector. + + Vector Nr. 21 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Vector Nr. 22 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 22, NOld= 20, NNew= 2 + Right eigenvalues (eV) at iteration 11 + Root 1 = 5.559807945390 + Root 2 = 6.149003307629 + Norms of the Right Residuals + Root I= 1 Norm= 4.65D-05 Max= 5.97D-06 + Root I= 2 Norm= 1.34D-05 Max= 1.57D-06 + New vectors created: 2 + + Right Eigenvector. + + Vector Nr. 23 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Vector Nr. 24 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 24, NOld= 22, NNew= 2 + Right eigenvalues (eV) at iteration 12 + Root 1 = 5.559787790328 + Root 2 = 6.149004402206 + Norms of the Right Residuals + Root I= 1 Norm= 1.90D-05 Max= 2.59D-06 + Root I= 2 Norm= 6.41D-06 Max= 9.04D-07 + New vectors created: 2 + + Right Eigenvector. + + Vector Nr. 25 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Vector Nr. 26 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 26, NOld= 24, NNew= 2 + Right eigenvalues (eV) at iteration 13 + Root 1 = 5.559783437876 + Root 2 = 6.149003716473 + Norms of the Right Residuals + Root I= 1 Norm= 8.95D-06 Max= 1.14D-06 + Root I= 2 Norm= 3.06D-06 Max= 6.46D-07 + New vectors created: 2 + + Right Eigenvector. + + Vector Nr. 27 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Vector Nr. 28 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 28, NOld= 26, NNew= 2 + Right eigenvalues (eV) at iteration 14 + Root 1 = 5.559783228705 + Root 2 = 6.149003546916 + Norms of the Right Residuals + Root I= 1 Norm= 3.83D-06 Max= 4.92D-07 + Root I= 2 Norm= 1.73D-06 Max= 2.03D-07 + New vectors created: 2 + + Right Eigenvector. + + Vector Nr. 29 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Vector Nr. 30 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 30, NOld= 28, NNew= 2 + Right eigenvalues (eV) at iteration 15 + Root 1 = 5.559782343568 + Root 2 = 6.149003673122 + Norms of the Right Residuals + Root I= 1 Norm= 1.49D-06 Max= 1.47D-07 + Root I= 2 Norm= 6.59D-07 Max= 8.51D-08 + New vectors created: 1 + + Right Eigenvector. + + Vector Nr. 31 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 31, NOld= 30, NNew= 1 + Right eigenvalues (eV) at iteration 16 + Root 1 = 5.559782019324 + Root 2 = 6.149003672931 + Norms of the Right Residuals + Root I= 1 Norm= 6.28D-07 Max= 1.32D-07 + Root I= 2 Norm= 6.64D-07 Max= 8.51D-08 + New vectors created: 1 + DoRgt = F, DoLft = T + + Left Eigenvector. + + Vector Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Vector Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 2, NOld= 0, NNew= 2 + Left eigenvalues (eV) at iteration 1 + Root 1 = 5.548772300519 + Root 2 = 5.757302238204 + Norms of the Left Residuals + Root I= 1 Norm= 5.70D-02 Max= 1.17D-02 + Root I= 2 Norm= 7.63D-02 Max= 2.37D-02 + New vectors created: 2 + + Left Eigenvector. + + Vector Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Vector Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 4, NOld= 2, NNew= 2 + Left eigenvalues (eV) at iteration 2 + Root 1 = 5.611825525193 + Root 2 = 6.168115524457 + Norms of the Left Residuals + Root I= 1 Norm= 1.79D-02 Max= 3.85D-03 + Root I= 2 Norm= 2.02D-02 Max= 1.85D-03 + New vectors created: 2 + + Left Eigenvector. + + Vector Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Vector Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 6, NOld= 4, NNew= 2 + Left eigenvalues (eV) at iteration 3 + Root 1 = 5.569193324600 + Root 2 = 6.149749813366 + Norms of the Left Residuals + Root I= 1 Norm= 7.47D-03 Max= 1.48D-03 + Root I= 2 Norm= 5.04D-03 Max= 6.69D-04 + New vectors created: 2 + + Left Eigenvector. + + Vector Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Vector Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 8, NOld= 6, NNew= 2 + Left eigenvalues (eV) at iteration 4 + Root 1 = 5.560627747546 + Root 2 = 6.148885258345 + Norms of the Left Residuals + Root I= 1 Norm= 3.56D-03 Max= 7.74D-04 + Root I= 2 Norm= 1.25D-03 Max= 1.61D-04 + New vectors created: 2 + + Left Eigenvector. + + Vector Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Vector Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 10, NOld= 8, NNew= 2 + Left eigenvalues (eV) at iteration 5 + Root 1 = 5.559476722024 + Root 2 = 6.149020219919 + Norms of the Left Residuals + Root I= 1 Norm= 1.39D-03 Max= 2.40D-04 + Root I= 2 Norm= 5.21D-04 Max= 8.44D-05 + New vectors created: 2 + + Left Eigenvector. + + Vector Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Vector Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 12, NOld= 10, NNew= 2 + Left eigenvalues (eV) at iteration 6 + Root 1 = 5.559483890177 + Root 2 = 6.149004850749 + Norms of the Left Residuals + Root I= 1 Norm= 5.66D-04 Max= 1.24D-04 + Root I= 2 Norm= 1.62D-04 Max= 2.38D-05 + New vectors created: 2 + + Left Eigenvector. + + Vector Nr. 13 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Vector Nr. 14 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 14, NOld= 12, NNew= 2 + Left eigenvalues (eV) at iteration 7 + Root 1 = 5.559593494534 + Root 2 = 6.148996736310 + Norms of the Left Residuals + Root I= 1 Norm= 2.51D-04 Max= 3.81D-05 + Root I= 2 Norm= 6.29D-05 Max= 5.22D-06 + New vectors created: 2 + + Left Eigenvector. + + Vector Nr. 15 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Vector Nr. 16 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 16, NOld= 14, NNew= 2 + Left eigenvalues (eV) at iteration 8 + Root 1 = 5.559722607264 + Root 2 = 6.149005409744 + Norms of the Left Residuals + Root I= 1 Norm= 9.91D-05 Max= 1.37D-05 + Root I= 2 Norm= 2.32D-05 Max= 2.53D-06 + New vectors created: 2 + + Left Eigenvector. + + Vector Nr. 17 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Vector Nr. 18 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 18, NOld= 16, NNew= 2 + Left eigenvalues (eV) at iteration 9 + Root 1 = 5.559762292508 + Root 2 = 6.149003668619 + Norms of the Left Residuals + Root I= 1 Norm= 4.05D-05 Max= 5.38D-06 + Root I= 2 Norm= 8.94D-06 Max= 1.17D-06 + New vectors created: 2 + + Left Eigenvector. + + Vector Nr. 19 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Vector Nr. 20 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 20, NOld= 18, NNew= 2 + Left eigenvalues (eV) at iteration 10 + Root 1 = 5.559773744249 + Root 2 = 6.149003931327 + Norms of the Left Residuals + Root I= 1 Norm= 1.64D-05 Max= 2.45D-06 + Root I= 2 Norm= 5.04D-06 Max= 9.89D-07 + New vectors created: 2 + + Left Eigenvector. + + Vector Nr. 21 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Vector Nr. 22 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 22, NOld= 20, NNew= 2 + Left eigenvalues (eV) at iteration 11 + Root 1 = 5.559780387012 + Root 2 = 6.149003925350 + Norms of the Left Residuals + Root I= 1 Norm= 7.04D-06 Max= 1.04D-06 + Root I= 2 Norm= 2.11D-06 Max= 3.21D-07 + New vectors created: 2 + + Left Eigenvector. + + Vector Nr. 23 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Vector Nr. 24 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 24, NOld= 22, NNew= 2 + Left eigenvalues (eV) at iteration 12 + Root 1 = 5.559782447768 + Root 2 = 6.149003824236 + Norms of the Left Residuals + Root I= 1 Norm= 2.80D-06 Max= 3.14D-07 + Root I= 2 Norm= 8.61D-07 Max= 1.10D-07 + New vectors created: 1 + + Left Eigenvector. + + Vector Nr. 25 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 25, NOld= 24, NNew= 1 + Left eigenvalues (eV) at iteration 13 + Root 1 = 5.559781961995 + Root 2 = 6.149003824228 + Norms of the Left Residuals + Root I= 1 Norm= 9.43D-07 Max= 1.60D-07 + Root I= 2 Norm= 8.61D-07 Max= 1.10D-07 + New vectors created: 1 + Final Eigenvalues for Irrep 1: + Root Hartree eV nm + 1 0.204318229767 5.559782019324 223.001895558350 + 2 0.225971727114 6.149003672931 201.632979121220 + + ============================================== + + EOM-CCSD transition properties + + ============================================== + Ground to excited state transition electric dipole moments (Au): + state X Y Z Dip. S. Osc. + 1 -0.0002 -0.0000 0.2297 0.0568 0.0077 + 2 -0.1203 0.0000 -0.0001 0.0168 0.0025 + Excited to ground state transition electric dipole moments (Au): + state X Y Z Dip. S. Osc. + 1 -0.0002 -0.0000 0.2471 0.0568 0.0077 + 2 -0.1397 0.0000 -0.0001 0.0168 0.0025 + Ground to excited state transition velocity dipole moments (Au): + state X Y Z Dip. S. Osc. + 1 -0.0000 -0.0000 0.1133 0.0138 0.0451 + 2 -0.0098 0.0000 -0.0001 0.0002 0.0005 + Excited to ground state transition velocity dipole moments (Au): + state X Y Z Dip. S. Osc. + 1 -0.0000 -0.0000 0.1221 0.0138 0.0451 + 2 -0.0169 0.0000 -0.0001 0.0002 0.0005 + Ground to excited state transition magnetic dipole moments (Au): + state X Y Z + 1 -1.1009 0.0000 0.0000 + 2 0.0007 -0.0000 0.0503 + Excited to ground state transition magnetic dipole moments (Au): + state X Y Z + 1 -1.1846 0.0000 0.0000 + 2 0.0007 -0.0000 0.0441 + 1/2[<0|del|b>* + (<0|rxdel|b>*)*] + Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) + state XX YY ZZ R(velocity) + 1 0.0976 -0.0000 0.0176 0.0384 + 2 -0.0287 -0.0000 -0.0101 -0.0129 + 1/2[<0|r|b>* + (<0|rxdel|b>*)*] + Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) + state XX YY ZZ R(length) + 1 0.1292 -0.0000 0.0073 0.0455 + 2 -0.0634 -0.0000 -0.0040 -0.0224 + 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) + state X Y Z Dip. S. Osc.(frdel) + 1 -0.0000 -0.0000 -0.0280 0.0280 0.0187 + 2 -0.0017 -0.0000 -0.0000 0.0017 0.0011 + + Excitation energies and oscillator strengths: + + ---------------------------------------------- + Excited State 1: Singlet-?Sym 5.5598 eV 223.00 nm f=0.0077 + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 19 1 22 1 -0.639305 + 19 1 24 1 -0.104944 + Beta Singles Amplitudes + I SymI A SymA Value + 19 1 22 1 -0.639305 + 19 1 24 1 -0.104944 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 19 1 20 1 22 1 22 1 0.165011 + 20 1 19 1 22 1 22 1 0.165011 + Left Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 19 1 22 1 -0.635126 + 19 1 24 1 -0.111864 + Beta Singles Amplitudes + I SymI A SymA Value + 19 1 22 1 -0.635126 + 19 1 24 1 -0.111864 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 19 1 20 1 22 1 22 1 0.164624 + 20 1 19 1 22 1 22 1 0.164624 + Total Energy, E(EOM-CCSD) = -243.849398456 + + ---------------------------------------------- + Excited State 2: Singlet-?Sym 6.1490 eV 201.63 nm f=0.0025 + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 20 1 23 1 0.427348 + 21 1 22 1 -0.496000 + Beta Singles Amplitudes + I SymI A SymA Value + 20 1 23 1 0.427348 + 21 1 22 1 -0.496000 + Left Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 20 1 23 1 0.415492 + 21 1 22 1 -0.485889 + Beta Singles Amplitudes + I SymI A SymA Value + 20 1 23 1 0.415492 + 21 1 22 1 -0.485889 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 17 1 21 1 22 1 22 1 0.106973 + 21 1 17 1 22 1 22 1 0.106973 + Ground to excited state transition densities written to RWF 633 + SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=2 NState= 2 LETran= 78. + + EOM-CCSD Z-AMPLITUDE ITERATIONS + + + State 1 of Irrep 1 + + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Restarting extrapolation. + Maximum subspace dimension= 5 + A-vector RMS= 2.9620381D-03 Max= 1.9365811D-02 conv= 1.00D-06. + RLE energy= -0.3027374170 + DE(Z)= -0.29991812 E(Z)= -243.93818604 Delta= 9.96D-02 + NORM(A)= 0.10858982D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + A-vector RMS= 2.5064315D-03 Max= 1.3794613D-02 conv= 1.00D-06. + RLE energy= -0.3200346810 + DE(Z)= -0.31531868 E(Z)= -243.95358660 Delta=-1.54D-02 + NORM(A)= 0.11005309D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + A-vector RMS= 6.6084063D-04 Max= 5.0687881D-03 conv= 1.00D-06. + RLE energy= -0.3220379087 + DE(Z)= -0.31972684 E(Z)= -243.95799477 Delta=-4.41D-03 + NORM(A)= 0.11040534D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + A-vector RMS= 1.8304922D-04 Max= 1.9732746D-03 conv= 1.00D-06. + RLE energy= -0.3222209038 + DE(Z)= -0.32196849 E(Z)= -243.96023641 Delta=-2.24D-03 + NORM(A)= 0.11054732D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + A-vector RMS= 9.7548659D-05 Max= 6.4029427D-04 conv= 1.00D-06. + RLE energy= -0.3222024082 + DE(Z)= -0.32219259 E(Z)= -243.96046052 Delta=-2.24D-04 + NORM(A)= 0.11055795D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + A-vector RMS= 2.4367702D-05 Max= 1.6115164D-04 conv= 1.00D-06. + RLE energy= -0.3221712209 + DE(Z)= -0.32219338 E(Z)= -243.96046130 Delta=-7.85D-07 + NORM(A)= 0.11055606D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + A-vector RMS= 9.5969066D-06 Max= 4.4877852D-05 conv= 1.00D-06. + RLE energy= -0.3221862374 + DE(Z)= -0.32218941 E(Z)= -243.96045734 Delta= 3.97D-06 + NORM(A)= 0.11055570D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + A-vector RMS= 4.4285427D-06 Max= 2.3974530D-05 conv= 1.00D-06. + RLE energy= -0.3221857052 + DE(Z)= -0.32218591 E(Z)= -243.96045383 Delta= 3.51D-06 + NORM(A)= 0.11055508D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + A-vector RMS= 7.4706007D-07 Max= 3.5121825D-06 conv= 1.00D-06. + RLE energy= -0.3221882080 + DE(Z)= -0.32218781 E(Z)= -243.96045573 Delta=-1.90D-06 + NORM(A)= 0.11055528D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + A-vector RMS= 3.4494762D-07 Max= 1.8401647D-06 conv= 1.00D-06. + RLE energy= -0.3221886776 + DE(Z)= -0.32218836 E(Z)= -243.96045628 Delta=-5.46D-07 + NORM(A)= 0.11055532D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + A-vector RMS= 9.5598214D-08 Max= 1.0041844D-06 conv= 1.00D-06. + RLE energy= -0.3221890002 + DE(Z)= -0.32218882 E(Z)= -243.96045675 Delta=-4.66D-07 + NORM(A)= 0.11055538D+01 + Iteration Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + A-vector RMS= 4.3450654D-08 Max= 4.7988669D-07 conv= 1.00D-06. + RLE energy= -0.3221890294 + DE(Z)= -0.32218897 E(Z)= -243.96045689 Delta=-1.48D-07 + NORM(A)= 0.11055540D+01 + Iteration Nr. 13 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + A-vector RMS= 1.6739909D-08 Max= 2.3605890D-07 conv= 1.00D-06. + RLE energy= -0.3221890389 + DE(Z)= -0.32218903 E(Z)= -243.96045695 Delta=-5.76D-08 + NORM(A)= 0.11055541D+01 + Iteration Nr. 14 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + A-vector RMS= 7.5730813D-09 Max= 7.9034694D-08 conv= 1.00D-06. + RLE energy= -0.3221890472 + DE(Z)= -0.32218904 E(Z)= -243.96045697 Delta=-1.55D-08 + NORM(A)= 0.11055541D+01 + Iteration Nr. 15 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + A-vector RMS= 6.3878817D-09 Max= 3.7158454D-08 conv= 1.00D-06. + RLE energy= -0.3221890435 + DE(Z)= -0.32218904 E(Z)= -243.96045697 Delta=-2.45D-09 + NORM(A)= 0.11055541D+01 + CI/CC converged in 15 iterations to DelEn=-2.45D-09 Conv= 1.00D-08 ErrA1= 6.39D-09 Conv= 1.00D-06 + Z-amplitudes converged. + Discarding MO integrals. + Leave Link 913 at Tue Oct 1 22:20:23 2024, MaxMem= 4294967296 cpu: 500.6 elap: 33.0 + (Enter /gpfs1/apps/software/Gaussian16/AVX/g16/l1111.exe) + Unit 1 TFree= 756705 TCopy= 977582. + Selected functions: + Compute EOM-CCSD 2PDM. + Form Post-SCF non-separable gradient here. + IO1PDM= 0 IOW= 0 IO2PDM= 0. + MDV= 4294967296. + Frozen-core window: NFC= 6 NFV= 0. + Leave Link 1111 at Tue Oct 1 22:20:44 2024, MaxMem= 4294967296 cpu: 312.9 elap: 20.8 + (Enter /gpfs1/apps/software/Gaussian16/AVX/g16/l1002.exe) + Minotr: Closed shell wavefunction. + Computing CCSD/QCISD derivatives. + Using Z-Vector for PSCF gradient. + Skipping F1 and S1 gradient terms here. + IDoAtm=11111111111 + Frozen-core window. + Direct CPHF calculation. + Differentiating once with respect to electric field. + with respect to dipole field. + Differentiating once with respect to nuclear coordinates. + Requested convergence is 1.0D-10 RMS, and 1.0D-09 maximum. + NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F SortEE=F KeepMc=T. + Keep R1 ints in memory in canonical form, NReq=3441536. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 630 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Two-electron integral symmetry not used. + MDV= 4294967296 using IRadAn= 5. + Solving linear equations separately, MaxMat= 0. + There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. + LinEq1: Iter= 0 NonCon= 1 RMS=4.32D-02 Max=5.77D-01 NDo= 1 + AX will form 1 AO Fock derivatives at one time. + LinEq1: Iter= 1 NonCon= 1 RMS=8.69D-03 Max=7.64D-02 NDo= 1 + LinEq1: Iter= 2 NonCon= 1 RMS=1.67D-03 Max=1.04D-02 NDo= 1 + LinEq1: Iter= 3 NonCon= 1 RMS=9.37D-04 Max=1.04D-02 NDo= 1 + LinEq1: Iter= 4 NonCon= 1 RMS=9.59D-05 Max=7.74D-04 NDo= 1 + LinEq1: Iter= 5 NonCon= 1 RMS=2.40D-05 Max=1.25D-04 NDo= 1 + LinEq1: Iter= 6 NonCon= 1 RMS=8.65D-06 Max=9.44D-05 NDo= 1 + LinEq1: Iter= 7 NonCon= 1 RMS=1.07D-06 Max=6.89D-06 NDo= 1 + LinEq1: Iter= 8 NonCon= 1 RMS=1.41D-07 Max=7.27D-07 NDo= 1 + LinEq1: Iter= 9 NonCon= 1 RMS=1.82D-08 Max=9.17D-08 NDo= 1 + LinEq1: Iter= 10 NonCon= 1 RMS=1.41D-09 Max=7.35D-09 NDo= 1 + LinEq1: Iter= 11 NonCon= 1 RMS=2.87D-10 Max=2.52D-09 NDo= 1 + LinEq1: Iter= 12 NonCon= 0 RMS=9.61D-11 Max=5.39D-10 NDo= 1 + Linear equations converged to 1.000D-10 1.000D-09 after 12 iterations. + End of Minotr F.D. properties file 721 does not exist. + End of Minotr F.D. properties file 722 does not exist. + End of Minotr F.D. properties file 788 does not exist. + Leave Link 1002 at Tue Oct 1 22:20:45 2024, MaxMem= 4294967296 cpu: 4.6 elap: 0.3 + (Enter /gpfs1/apps/software/Gaussian16/AVX/g16/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0. + + ********************************************************************** + + Population analysis using the SCF Density. + + ********************************************************************** + + Alpha occ. eigenvalues -- -15.33965 -11.07326 -11.07305 -11.05711 -11.04722 + Alpha occ. eigenvalues -- -11.04716 -1.19771 -1.03196 -0.97948 -0.80348 + Alpha occ. eigenvalues -- -0.79430 -0.67498 -0.60699 -0.59088 -0.55179 + Alpha occ. eigenvalues -- -0.51580 -0.49193 -0.45681 -0.33656 -0.31841 + Alpha occ. eigenvalues -- -0.30210 + Alpha virt. eigenvalues -- 0.24092 0.25263 0.48292 0.57759 0.62567 + Alpha virt. eigenvalues -- 0.67129 0.70898 0.71442 0.76329 0.85861 + Alpha virt. eigenvalues -- 0.87966 0.88993 1.07640 1.09335 + Molecular Orbital Coefficients: + 17 18 19 20 21 + O O O O O + Eigenvalues -- -0.49193 -0.45681 -0.33656 -0.31841 -0.30210 + 1 1 N 1S 0.00000 0.00000 0.09079 0.00000 0.00005 + 2 2S -0.00002 -0.00002 -0.47859 -0.00000 -0.00028 + 3 2PX -0.00031 -0.31485 0.00002 0.00008 -0.00000 + 4 2PY 0.00002 0.00003 0.74140 0.00001 0.00030 + 5 2PZ 0.38703 -0.00041 0.00001 -0.52533 -0.00006 + 6 2 C 1S -0.00000 -0.00311 -0.02407 -0.00001 -0.00002 + 7 2S 0.00001 0.01066 0.09584 0.00003 0.00007 + 8 2PX 0.00020 0.29711 0.09673 0.00005 -0.00003 + 9 2PY -0.00004 0.02530 -0.20295 0.00007 -0.00018 + 10 2PZ 0.35456 -0.00027 -0.00026 -0.22915 0.46092 + 11 3 C 1S 0.00001 0.00158 0.02304 -0.00001 0.00001 + 12 2S -0.00001 0.00476 -0.08992 0.00003 -0.00005 + 13 2PX -0.00026 -0.29254 -0.00284 0.00005 0.00009 + 14 2PY -0.00009 -0.05921 0.23670 -0.00007 0.00003 + 15 2PZ 0.30749 -0.00025 -0.00013 0.29928 0.46106 + 16 4 C 1S 0.00000 0.00000 -0.00432 0.00000 -0.00001 + 17 2S -0.00000 -0.00000 0.01092 -0.00000 0.00006 + 18 2PX 0.00036 0.34618 -0.00001 0.00010 -0.00000 + 19 2PY 0.00003 0.00000 -0.08698 0.00001 -0.00005 + 20 2PZ 0.29540 -0.00035 -0.00001 0.53751 0.00007 + 21 5 C 1S -0.00000 -0.00157 0.02304 0.00001 0.00001 + 22 2S -0.00000 -0.00477 -0.08991 -0.00003 -0.00005 + 23 2PX -0.00025 -0.29253 0.00286 0.00004 -0.00007 + 24 2PY 0.00007 0.05921 0.23670 0.00007 0.00003 + 25 2PZ 0.30750 -0.00026 0.00011 0.29939 -0.46098 + 26 6 C 1S 0.00000 0.00311 -0.02407 0.00000 -0.00002 + 27 2S 0.00000 -0.01064 0.09584 -0.00002 0.00007 + 28 2PX 0.00017 0.29710 -0.09675 0.00006 0.00005 + 29 2PY 0.00006 -0.02530 -0.20295 -0.00007 -0.00018 + 30 2PZ 0.35456 -0.00026 0.00025 -0.22904 -0.46097 + 31 7 H 1S -0.00021 -0.27133 0.15545 -0.00002 0.00010 + 32 8 H 1S 0.00023 0.24365 0.10429 -0.00001 0.00000 + 33 9 H 1S 0.00002 0.00001 -0.11503 0.00000 -0.00003 + 34 10 H 1S -0.00023 -0.24365 0.10430 0.00001 0.00001 + 35 11 H 1S 0.00020 0.27133 0.15544 0.00002 0.00010 + 22 23 24 25 26 + V V V V V + Eigenvalues -- 0.24092 0.25263 0.48292 0.57759 0.62567 + 1 1 N 1S 0.00000 0.00000 0.00000 0.02112 -0.00000 + 2 2S -0.00000 -0.00002 -0.00001 -0.14739 0.00003 + 3 2PX -0.00010 -0.00000 0.00013 -0.00002 0.36240 + 4 2PY -0.00001 0.00013 -0.00001 -0.15854 -0.00000 + 5 2PZ 0.63924 -0.00013 0.49858 -0.00001 -0.00019 + 6 2 C 1S -0.00001 -0.00001 0.00000 0.03690 0.01095 + 7 2S 0.00004 0.00004 -0.00002 -0.23623 -0.08850 + 8 2PX 0.00007 -0.00011 0.00029 0.25530 0.51106 + 9 2PY 0.00009 -0.00011 0.00009 -0.02173 0.12465 + 10 2PZ -0.34058 0.57416 -0.50731 0.00013 0.00035 + 11 3 C 1S 0.00001 0.00000 0.00000 0.05157 0.03397 + 12 2S -0.00004 -0.00001 -0.00002 -0.32925 -0.21929 + 13 2PX -0.00005 -0.00010 0.00026 0.30413 0.48355 + 14 2PY 0.00007 0.00011 -0.00007 -0.29703 -0.05273 + 15 2PZ -0.30870 -0.57051 0.53430 -0.00019 -0.00032 + 16 4 C 1S 0.00000 -0.00002 0.00000 0.06466 0.00001 + 17 2S -0.00000 0.00010 -0.00000 -0.41265 -0.00004 + 18 2PX 0.00011 -0.00000 0.00013 -0.00004 0.30701 + 19 2PY 0.00001 -0.00002 -0.00002 -0.49549 -0.00002 + 20 2PZ 0.66497 -0.00014 -0.53227 0.00003 0.00018 + 21 5 C 1S -0.00001 0.00000 0.00000 0.05157 -0.03397 + 22 2S 0.00004 -0.00001 -0.00000 -0.32924 0.21928 + 23 2PX -0.00004 0.00008 0.00023 -0.30421 0.48351 + 24 2PY -0.00006 0.00011 0.00005 -0.29703 0.05270 + 25 2PZ -0.30846 0.57063 0.53431 0.00014 -0.00031 + 26 6 C 1S 0.00001 -0.00001 -0.00000 0.03691 -0.01093 + 27 2S -0.00003 0.00004 0.00003 -0.23626 0.08840 + 28 2PX 0.00008 0.00012 0.00029 -0.25534 0.51103 + 29 2PY -0.00008 -0.00011 -0.00010 -0.02172 -0.12462 + 30 2PZ -0.34081 -0.57402 -0.50731 -0.00012 0.00036 + 31 7 H 1S -0.00002 -0.00005 0.00022 0.32756 0.53778 + 32 8 H 1S 0.00003 -0.00005 0.00021 0.60456 0.56982 + 33 9 H 1S -0.00000 -0.00011 0.00002 0.73871 0.00004 + 34 10 H 1S -0.00004 -0.00005 -0.00018 0.60462 -0.56978 + 35 11 H 1S 0.00001 -0.00005 -0.00023 0.32762 -0.53766 + Density Matrix: + 1 2 3 4 5 + 1 1 N 1S 2.09384 + 2 2S -0.37960 1.68704 + 3 2PX 0.00000 -0.00001 0.65869 + 4 2PY 0.11779 -0.65456 0.00002 1.38024 + 5 2PZ 0.00000 -0.00001 -0.00001 0.00000 0.85153 + 6 2 C 1S 0.01505 -0.02994 0.09700 -0.08034 0.00001 + 7 2S -0.02195 -0.06046 -0.26906 0.24747 -0.00005 + 8 2PX -0.05821 0.12976 -0.37369 0.31901 -0.00014 + 9 2PY 0.03579 -0.06556 0.20357 -0.13300 -0.00007 + 10 2PZ -0.00000 -0.00000 -0.00008 -0.00006 0.51516 + 11 3 C 1S -0.00067 -0.00559 -0.01093 0.03819 0.00000 + 12 2S -0.00518 0.05950 0.03101 -0.16074 -0.00002 + 13 2PX 0.01229 -0.05288 0.03755 -0.01836 0.00001 + 14 2PY -0.00011 -0.03323 -0.04625 0.18383 0.00002 + 15 2PZ 0.00001 -0.00009 0.00001 0.00009 -0.07647 + 16 4 C 1S -0.00272 0.01073 0.00000 0.01484 -0.00000 + 17 2S 0.00756 -0.03053 -0.00000 -0.05311 0.00000 + 18 2PX -0.00000 0.00000 -0.05342 0.00000 -0.00010 + 19 2PY -0.00767 0.03206 0.00000 0.04486 -0.00000 + 20 2PZ -0.00000 0.00000 0.00009 0.00000 -0.33608 + 21 5 C 1S -0.00067 -0.00559 0.01093 0.03819 -0.00000 + 22 2S -0.00518 0.05949 -0.03101 -0.16074 0.00002 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35 11 H 1S 0.00016 -0.01108 -0.00292 -0.01504 -0.00000 + 26 27 28 29 30 + 26 6 C 1S 2.07029 + 27 2S -0.05314 0.81318 + 28 2PX 0.00000 0.00000 0.60488 + 29 2PY 0.00000 0.00000 0.00000 0.58717 + 30 2PZ 0.00000 0.00000 0.00000 -0.00000 0.78134 + 31 7 H 1S -0.00000 0.00081 0.00156 0.00013 0.00000 + 32 8 H 1S -0.00000 0.00002 0.00001 0.00001 0.00000 + 33 9 H 1S -0.00000 0.00046 -0.00001 0.00099 0.00000 + 34 10 H 1S 0.00015 -0.00992 -0.00334 -0.01096 -0.00000 + 35 11 H 1S -0.00708 0.14828 0.17591 0.07747 0.00000 + 31 32 33 34 35 + 31 7 H 1S 0.58943 + 32 8 H 1S -0.00296 0.58395 + 33 9 H 1S -0.00003 -0.00349 0.58860 + 34 10 H 1S 0.00000 -0.00003 -0.00349 0.58395 + 35 11 H 1S -0.00004 0.00000 -0.00003 -0.00296 0.58943 + Gross orbital populations: + 1 + 1 1 N 1S 1.99616 + 2 2S 1.64028 + 3 2PX 1.00141 + 4 2PY 1.55423 + 5 2PZ 1.04977 + 6 2 C 1S 1.99299 + 7 2S 1.11876 + 8 2PX 0.92661 + 9 2PY 0.94177 + 10 2PZ 0.98600 + 11 3 C 1S 1.99274 + 12 2S 1.13308 + 13 2PX 0.97889 + 14 2PY 0.96200 + 15 2PZ 1.00599 + 16 4 C 1S 1.99281 + 17 2S 1.13914 + 18 2PX 0.96064 + 19 2PY 0.98898 + 20 2PZ 0.96625 + 21 5 C 1S 1.99274 + 22 2S 1.13307 + 23 2PX 0.97889 + 24 2PY 0.96200 + 25 2PZ 1.00600 + 26 6 C 1S 1.99299 + 27 2S 1.11876 + 28 2PX 0.92660 + 29 2PY 0.94177 + 30 2PZ 0.98600 + 31 7 H 1S 0.92605 + 32 8 H 1S 0.92633 + 33 9 H 1S 0.92794 + 34 10 H 1S 0.92633 + 35 11 H 1S 0.92605 + Condensed to atoms (all electrons): + 1 2 3 4 5 6 + 1 N 6.492898 0.431026 -0.023865 -0.007268 -0.023866 0.431024 + 2 C 0.431026 4.750562 0.504560 -0.032379 -0.014539 -0.047599 + 3 C -0.023865 0.504560 4.788012 0.506639 -0.030249 -0.014539 + 4 C -0.007268 -0.032379 0.506639 4.758351 0.506644 -0.032380 + 5 C -0.023866 -0.014539 -0.030249 0.506644 4.788006 0.504562 + 6 C 0.431024 -0.047599 -0.014539 -0.032380 0.504562 4.750563 + 7 H -0.029936 0.394582 -0.028878 0.001392 -0.000016 0.002496 + 8 H 0.000882 -0.024066 0.394797 -0.024152 0.001354 0.000041 + 9 H 0.000000 0.001439 -0.025107 0.393727 -0.025107 0.001439 + 10 H 0.000882 0.000041 0.001354 -0.024153 0.394796 -0.024066 + 11 H -0.029936 0.002496 -0.000016 0.001392 -0.028877 0.394583 + 7 8 9 10 11 + 1 N -0.029936 0.000882 0.000000 0.000882 -0.029936 + 2 C 0.394582 -0.024066 0.001439 0.000041 0.002496 + 3 C -0.028878 0.394797 -0.025107 0.001354 -0.000016 + 4 C 0.001392 -0.024152 0.393727 -0.024153 0.001392 + 5 C -0.000016 0.001354 -0.025107 0.394796 -0.028877 + 6 C 0.002496 0.000041 0.001439 -0.024066 0.394583 + 7 H 0.589432 -0.002957 -0.000034 0.000003 -0.000038 + 8 H -0.002957 0.583945 -0.003494 -0.000030 0.000003 + 9 H -0.000034 -0.003494 0.588601 -0.003494 -0.000034 + 10 H 0.000003 -0.000030 -0.003494 0.583948 -0.002957 + 11 H -0.000038 0.000003 -0.000034 -0.002957 0.589429 + Mulliken charges: + 1 + 1 N -0.241841 + 2 C 0.033876 + 3 C -0.072708 + 4 C -0.047813 + 5 C -0.072710 + 6 C 0.033875 + 7 H 0.073953 + 8 H 0.073675 + 9 H 0.072064 + 10 H 0.073674 + 11 H 0.073955 + Sum of Mulliken charges = -0.00000 + Mulliken charges with hydrogens summed into heavy atoms: + 1 + 1 N -0.241841 + 2 C 0.107829 + 3 C 0.000966 + 4 C 0.024251 + 5 C 0.000964 + 6 C 0.107830 + Electronic spatial extent (au): = 430.6135 + Charge= -0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 2.0461 Z= 0.0000 Tot= 2.0461 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -29.0025 YY= -35.1310 ZZ= -33.6908 + XY= -0.0002 XZ= 0.0001 YZ= -0.0001 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 3.6056 YY= -2.5229 ZZ= -1.0827 + XY= -0.0002 XZ= 0.0001 YZ= -0.0001 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= -0.0001 YYY= 10.7280 ZZZ= -0.0000 XYY= 0.0003 + XXY= -1.8027 XXZ= 0.0002 XZZ= -0.0000 YZZ= -1.5586 + YYZ= 0.0000 XYZ= -0.0018 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -242.7459 YYYY= -259.8399 ZZZZ= -26.4029 XXXY= 0.0001 + XXXZ= 0.0004 YYYX= -0.0009 YYYZ= -0.0003 ZZZX= 0.0001 + ZZZY= 0.0000 XXYY= -77.1347 XXZZ= -50.7336 YYZZ= -47.5339 + XXYZ= 0.0001 YYXZ= 0.0006 ZZXY= 0.0000 + N-N= 2.059416107576D+02 E-N=-9.800352180832D+02 KE= 2.414567063465D+02 + Orbital energies and kinetic energies (alpha): + 1 2 + 17 O -0.491932 1.157876 + 18 O -0.456809 1.366179 + 19 O -0.336559 1.921823 + 20 O -0.318407 1.439530 + 21 O -0.302101 1.328075 + 22 V 0.240921 1.963002 + 23 V 0.252627 1.834536 + 24 V 0.482925 2.244743 + 25 V 0.577588 2.042489 + 26 V 0.625669 2.174867 + Total kinetic energy from orbitals= 2.414567063465D+02 + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Tue Oct 1 22:20:45 2024, MaxMem= 4294967296 cpu: 1.2 elap: 0.1 + (Enter /gpfs1/apps/software/Gaussian16/AVX/g16/l701.exe) + ... and contract with generalized density number 7. + Compute integral first derivatives. + Leave Link 701 at Tue Oct 1 22:20:45 2024, MaxMem= 4294967296 cpu: 1.1 elap: 0.1 + (Enter /gpfs1/apps/software/Gaussian16/AVX/g16/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Tue Oct 1 22:20:46 2024, MaxMem= 4294967296 cpu: 0.5 elap: 0.0 + (Enter /gpfs1/apps/software/Gaussian16/AVX/g16/l703.exe) + Integral derivatives from FoFJK, PRISM(SPDF). + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Calling FoFJK, ICntrl= 10002127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl=10002127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 10002127 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Leave Link 703 at Tue Oct 1 22:20:47 2024, MaxMem= 4294967296 cpu: 1.5 elap: 0.1 + (Enter /gpfs1/apps/software/Gaussian16/AVX/g16/l716.exe) + Dipole =-4.36910738D-06-1.48388559D-01 1.25103515D-05 + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 7 0.000001116 -0.025645248 -0.000001604 + 2 6 -0.102847094 0.008895341 0.000006926 + 3 6 -0.019145480 -0.029727983 0.000013475 + 4 6 -0.000004355 0.064170167 -0.000000691 + 5 6 0.019153011 -0.029717879 -0.000014360 + 6 6 0.102842044 0.008878009 -0.000004646 + 7 1 -0.019133434 -0.008104350 -0.000001024 + 8 1 -0.017913363 0.002612159 -0.000014571 + 9 1 0.000001276 0.014135868 0.000000367 + 10 1 0.017910539 0.002610247 0.000014405 + 11 1 0.019135740 -0.008106331 0.000001724 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.102847094 RMS 0.030304782 + Leave Link 716 at Tue Oct 1 22:20:47 2024, MaxMem= 4294967296 cpu: 0.5 elap: 0.0 + (Enter /gpfs1/apps/software/Gaussian16/AVX/g16/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.087428796 RMS 0.027141703 + Search for a local minimum. + Step number 1 out of a maximum of 57 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .27142D-01 SwitMx=.10000D-02 MixMth= 1 + Mixed Optimization -- RFO/linear search + Second derivative matrix not updated -- first step. + ITU= 0 + Eigenvalues --- 0.02208 0.02224 0.02239 0.02246 0.02271 + Eigenvalues --- 0.02293 0.02298 0.02325 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.22000 + Eigenvalues --- 0.23182 0.35261 0.35262 0.35265 0.35517 + Eigenvalues --- 0.35517 0.43408 0.44678 0.47361 0.48054 + Eigenvalues --- 0.53004 0.54150 + RFO step: Lambda=-7.04801834D-02 EMin= 2.20822519D-02 + Linear search not attempted -- first point. + Maximum step size ( 0.300) exceeded in Quadratic search. + -- Step size scaled by 0.756 + Iteration 1 RMS(Cart)= 0.06451425 RMS(Int)= 0.00130870 + Iteration 2 RMS(Cart)= 0.00122103 RMS(Int)= 0.00007125 + Iteration 3 RMS(Cart)= 0.00000322 RMS(Int)= 0.00007122 + Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007122 + ITry= 1 IFail=0 DXMaxC= 1.97D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.55282 0.08743 0.00000 0.10854 0.10864 2.66146 + R2 2.55283 0.08743 0.00000 0.10854 0.10864 2.66147 + R3 2.61880 0.01103 0.00000 0.01521 0.01521 2.63401 + R4 2.05253 0.02045 0.00000 0.03653 0.03653 2.08906 + R5 2.62856 0.07519 0.00000 0.10276 0.10266 2.73123 + R6 2.04843 0.01698 0.00000 0.03015 0.03015 2.07858 + R7 2.62854 0.07520 0.00000 0.10276 0.10267 2.73120 + R8 2.05247 0.01414 0.00000 0.02524 0.02524 2.07771 + R9 2.61879 0.01104 0.00000 0.01523 0.01523 2.63402 + R10 2.04844 0.01698 0.00000 0.03015 0.03015 2.07859 + R11 2.05252 0.02046 0.00000 0.03653 0.03653 2.08906 + A1 2.03540 0.04294 0.00000 0.11360 0.11387 2.14927 + A2 2.16068 -0.03508 0.00000 -0.08616 -0.08607 2.07461 + A3 2.01051 0.02130 0.00000 0.05541 0.05537 2.06587 + A4 2.11199 0.01378 0.00000 0.03075 0.03070 2.14270 + A5 2.06357 0.01129 0.00000 0.02666 0.02655 2.09011 + A6 2.10575 -0.01206 0.00000 -0.03437 -0.03431 2.07144 + A7 2.11387 0.00077 0.00000 0.00771 0.00776 2.12163 + A8 2.08247 0.00464 0.00000 0.00540 0.00518 2.08765 + A9 2.10035 -0.00232 0.00000 -0.00270 -0.00259 2.09776 + A10 2.10037 -0.00232 0.00000 -0.00270 -0.00260 2.09777 + A11 2.06358 0.01129 0.00000 0.02665 0.02654 2.09012 + A12 2.11387 0.00077 0.00000 0.00771 0.00776 2.12163 + A13 2.10574 -0.01206 0.00000 -0.03436 -0.03431 2.07143 + A14 2.16068 -0.03508 0.00000 -0.08616 -0.08607 2.07460 + A15 2.01050 0.02130 0.00000 0.05541 0.05537 2.06587 + A16 2.11200 0.01378 0.00000 0.03075 0.03070 2.14271 + D1 -0.00018 0.00001 0.00000 0.00005 0.00005 -0.00013 + D2 3.14139 -0.00000 0.00000 -0.00001 -0.00001 3.14138 + D3 -0.00022 0.00001 0.00000 0.00005 0.00005 -0.00017 + D4 3.14134 -0.00000 0.00000 -0.00001 -0.00001 3.14133 + D5 0.00040 -0.00001 0.00000 -0.00010 -0.00010 0.00030 + D6 -3.14125 -0.00002 0.00000 -0.00011 -0.00011 -3.14136 + D7 -3.14118 -0.00000 0.00000 -0.00003 -0.00003 -3.14121 + D8 0.00036 -0.00001 0.00000 -0.00004 -0.00004 0.00031 + D9 -0.00021 -0.00000 0.00000 0.00003 0.00003 -0.00017 + D10 3.14139 -0.00000 0.00000 0.00003 0.00003 3.14142 + D11 3.14144 0.00000 0.00000 0.00005 0.00005 3.14149 + D12 -0.00015 0.00000 0.00000 0.00005 0.00005 -0.00010 + D13 -0.00016 -0.00000 0.00000 0.00002 0.00003 -0.00013 + D14 3.14150 0.00000 0.00000 0.00004 0.00004 3.14155 + D15 3.14143 -0.00000 0.00000 0.00002 0.00003 3.14146 + D16 -0.00010 0.00000 0.00000 0.00004 0.00005 -0.00005 + D17 0.00039 -0.00001 0.00000 -0.00009 -0.00009 0.00030 + D18 -3.14117 -0.00000 0.00000 -0.00003 -0.00003 -3.14120 + D19 -3.14127 -0.00002 0.00000 -0.00011 -0.00011 -3.14138 + D20 0.00036 -0.00001 0.00000 -0.00004 -0.00004 0.00031 + Item Value Threshold Converged? + Maximum Force 0.087429 0.000450 NO + RMS Force 0.027142 0.000300 NO + Maximum Displacement 0.197143 0.001800 NO + RMS Displacement 0.064533 0.001200 NO + Predicted change in Energy=-3.630417D-02 + Lowest energy point so far. Saving SCF results. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Tue Oct 1 22:20:47 2024, MaxMem= 4294967296 cpu: 3.7 elap: 0.3 + (Enter /gpfs1/apps/software/Gaussian16/AVX/g16/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -0.000036 -1.396356 -0.000010 + 2 6 0 -1.238573 -0.725857 -0.000074 + 3 6 0 -1.249206 0.667962 0.000114 + 4 6 0 0.000038 1.394799 -0.000009 + 5 6 0 1.249233 0.667905 -0.000106 + 6 6 0 1.238542 -0.725917 0.000079 + 7 1 0 -2.163553 -1.331254 -0.000352 + 8 1 0 -2.218155 1.188544 0.000284 + 9 1 0 0.000059 2.494278 -0.000024 + 10 1 0 2.218208 1.188439 -0.000245 + 11 1 0 2.163490 -1.331359 0.000384 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 N 0.000000 + 2 C 1.408383 0.000000 + 3 C 2.412848 1.393860 0.000000 + 4 C 2.791155 2.455878 1.445303 0.000000 + 5 C 2.412850 2.851623 2.498439 1.445290 0.000000 + 6 C 1.408390 2.477115 2.851629 2.455877 1.393863 + 7 H 2.164497 1.105483 2.198384 3.480300 3.955217 + 8 H 3.406135 2.150468 1.099939 2.227761 3.506257 + 9 H 3.890634 3.450142 2.212712 1.099479 2.212707 + 10 H 3.406138 3.951439 3.506260 2.227749 1.099941 + 11 H 2.164501 3.455526 3.955222 3.480297 2.198391 + 6 7 8 9 10 + 6 C 0.000000 + 7 H 3.455529 0.000000 + 8 H 3.951444 2.520389 0.000000 + 9 H 3.450144 4.394987 2.573988 0.000000 + 10 H 2.150467 5.054571 4.436363 2.573986 0.000000 + 11 H 1.105481 4.327042 5.054574 4.394990 2.520393 + 11 + 11 H 0.000000 + Symmetry turned off by external request. + Stoichiometry C5H5N + Framework group C1[X(C5H5N)] + Deg. of freedom 27 + Full point group C1 NOp 1 + Rotational constants (GHZ): 5.8329468 5.3980606 2.8035420 + Leave Link 202 at Tue Oct 1 22:20:47 2024, MaxMem= 4294967296 cpu: 0.0 elap: 0.0 + (Enter /gpfs1/apps/software/Gaussian16/AVX/g16/l301.exe) + Standard basis: STO-3G (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + 35 basis functions, 105 primitive gaussians, 35 cartesian basis functions + 21 alpha electrons 21 beta electrons + nuclear repulsion energy 200.4002245072 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 1 integral format. + Two-electron integral symmetry is turned off. + Leave Link 301 at Tue Oct 1 22:20:47 2024, MaxMem= 4294967296 cpu: 0.6 elap: 0.0 + (Enter /gpfs1/apps/software/Gaussian16/AVX/g16/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 35 RedAO= T EigKep= 1.94D-01 NBF= 35 + NBsUse= 35 1.00D-06 EigRej= -1.00D+00 NBFU= 35 + Leave Link 302 at Tue Oct 1 22:20:47 2024, MaxMem= 4294967296 cpu: 1.9 elap: 0.1 + (Enter /gpfs1/apps/software/Gaussian16/AVX/g16/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Tue Oct 1 22:20:47 2024, MaxMem= 4294967296 cpu: 0.5 elap: 0.0 + (Enter /gpfs1/apps/software/Gaussian16/AVX/g16/l308.exe) + Leave Link 308 at Tue Oct 1 22:20:48 2024, MaxMem= 4294967296 cpu: 0.5 elap: 0.0 + (Enter /gpfs1/apps/software/Gaussian16/AVX/g16/l401.exe) + Initial guess from the checkpoint file: "Pyridine.chk" + B after Tr= -0.000000 0.004837 0.000000 + Rot= 1.000000 0.000000 -0.000002 0.000000 Ang= 0.00 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Generating alternative initial guess. + ExpMin= 1.69D-01 ExpMax= 9.91D+01 ExpMxC= 9.91D+01 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Harris En= -243.864642780697 + Leave Link 401 at Tue Oct 1 22:20:48 2024, MaxMem= 4294967296 cpu: 2.9 elap: 0.2 + (Enter /gpfs1/apps/software/Gaussian16/AVX/g16/l502.exe) + Keep R1 ints in memory in canonical form, NReq=3439342. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 630 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Two-electron integral symmetry not used. + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + NGot= 4294967296 LenX= 4294764608 LenY= 4294762942 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + + Cycle 1 Pass 1 IDiag 1: + E= -243.610837504672 + DIIS: error= 6.57D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -243.610837504672 IErMin= 1 ErrMin= 6.57D-03 + ErrMax= 6.57D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.62D-03 BMatP= 1.62D-03 + IDIUse=3 WtCom= 9.34D-01 WtEn= 6.57D-02 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.891 Goal= None Shift= 0.000 + GapD= 0.891 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. + RMSDP=1.50D-03 MaxDP=8.41D-03 OVMax= 0.00D+00 + + Cycle 2 Pass 1 IDiag 1: + E= -243.612839707996 Delta-E= -0.002002203323 Rises=F Damp=F + DIIS: error= 1.24D-03 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -243.612839707996 IErMin= 2 ErrMin= 1.24D-03 + ErrMax= 1.24D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.11D-05 BMatP= 1.62D-03 + IDIUse=3 WtCom= 9.88D-01 WtEn= 1.24D-02 + Coeff-Com: -0.168D+00 0.117D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.166D+00 0.117D+01 + Gap= 0.515 Goal= None Shift= 0.000 + RMSDP=5.27D-04 MaxDP=4.16D-03 DE=-2.00D-03 OVMax= 0.00D+00 + + Cycle 3 Pass 1 IDiag 1: + E= -243.613014704340 Delta-E= -0.000174996344 Rises=F Damp=F + DIIS: error= 5.86D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -243.613014704340 IErMin= 3 ErrMin= 5.86D-04 + ErrMax= 5.86D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.75D-06 BMatP= 8.11D-05 + IDIUse=3 WtCom= 9.94D-01 WtEn= 5.86D-03 + Coeff-Com: -0.297D-01 0.444D-01 0.985D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.295D-01 0.442D-01 0.985D+00 + Gap= 0.514 Goal= None Shift= 0.000 + RMSDP=1.57D-04 MaxDP=2.61D-03 DE=-1.75D-04 OVMax= 0.00D+00 + + Cycle 4 Pass 1 IDiag 1: + E= -243.613034485773 Delta-E= -0.000019781433 Rises=F Damp=F + DIIS: error= 2.20D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -243.613034485773 IErMin= 4 ErrMin= 2.20D-04 + ErrMax= 2.20D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.30D-06 BMatP= 6.75D-06 + IDIUse=3 WtCom= 9.98D-01 WtEn= 2.20D-03 + Coeff-Com: 0.209D-01-0.165D+00 0.154D+00 0.990D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.209D-01-0.165D+00 0.154D+00 0.990D+00 + Gap= 0.514 Goal= None Shift= 0.000 + RMSDP=9.66D-05 MaxDP=9.38D-04 DE=-1.98D-05 OVMax= 0.00D+00 + + Cycle 5 Pass 1 IDiag 1: + E= -243.613041531079 Delta-E= -0.000007045306 Rises=F Damp=F + DIIS: error= 1.70D-04 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -243.613041531079 IErMin= 5 ErrMin= 1.70D-04 + ErrMax= 1.70D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.75D-07 BMatP= 2.30D-06 + IDIUse=3 WtCom= 9.98D-01 WtEn= 1.70D-03 + Coeff-Com: -0.710D-02 0.948D-01-0.220D+00-0.898D+00 0.203D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.709D-02 0.946D-01-0.219D+00-0.897D+00 0.203D+01 + Gap= 0.514 Goal= None Shift= 0.000 + RMSDP=1.01D-04 MaxDP=1.38D-03 DE=-7.05D-06 OVMax= 0.00D+00 + + Cycle 6 Pass 1 IDiag 1: + E= -243.613044541653 Delta-E= -0.000003010574 Rises=F Damp=F + DIIS: error= 4.87D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -243.613044541653 IErMin= 6 ErrMin= 4.87D-05 + ErrMax= 4.87D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.04D-08 BMatP= 4.75D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.381D-02 0.399D-01-0.663D-01-0.341D+00 0.506D+00 0.866D+00 + Coeff: -0.381D-02 0.399D-01-0.663D-01-0.341D+00 0.506D+00 0.866D+00 + Gap= 0.514 Goal= None Shift= 0.000 + RMSDP=1.86D-05 MaxDP=2.04D-04 DE=-3.01D-06 OVMax= 0.00D+00 + + Cycle 7 Pass 1 IDiag 1: + E= -243.613044664059 Delta-E= -0.000000122406 Rises=F Damp=F + DIIS: error= 9.50D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -243.613044664059 IErMin= 7 ErrMin= 9.50D-06 + ErrMax= 9.50D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.95D-09 BMatP= 4.04D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.116D-02-0.148D-01 0.333D-01 0.139D+00-0.293D+00-0.381D-01 + Coeff-Com: 0.117D+01 + Coeff: 0.116D-02-0.148D-01 0.333D-01 0.139D+00-0.293D+00-0.381D-01 + Coeff: 0.117D+01 + Gap= 0.514 Goal= None Shift= 0.000 + RMSDP=3.76D-06 MaxDP=4.86D-05 DE=-1.22D-07 OVMax= 0.00D+00 + + Cycle 8 Pass 1 IDiag 1: + E= -243.613044670086 Delta-E= -0.000000006027 Rises=F Damp=F + DIIS: error= 1.06D-06 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -243.613044670086 IErMin= 8 ErrMin= 1.06D-06 + ErrMax= 1.06D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.12D-11 BMatP= 1.95D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.287D-03 0.380D-02-0.955D-02-0.349D-01 0.773D-01-0.176D-02 + Coeff-Com: -0.384D+00 0.135D+01 + Coeff: -0.287D-03 0.380D-02-0.955D-02-0.349D-01 0.773D-01-0.176D-02 + Coeff: -0.384D+00 0.135D+01 + Gap= 0.514 Goal= None Shift= 0.000 + RMSDP=7.58D-07 MaxDP=6.75D-06 DE=-6.03D-09 OVMax= 0.00D+00 + + Cycle 9 Pass 1 IDiag 1: + E= -243.613044670291 Delta-E= -0.000000000205 Rises=F Damp=F + DIIS: error= 3.85D-07 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -243.613044670291 IErMin= 9 ErrMin= 3.85D-07 + ErrMax= 3.85D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.67D-12 BMatP= 6.12D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.310D-04 0.384D-03-0.844D-03-0.290D-02 0.697D-02 0.620D-02 + Coeff-Com: -0.189D-01-0.201D+00 0.121D+01 + Coeff: -0.310D-04 0.384D-03-0.844D-03-0.290D-02 0.697D-02 0.620D-02 + Coeff: -0.189D-01-0.201D+00 0.121D+01 + Gap= 0.514 Goal= None Shift= 0.000 + RMSDP=2.51D-07 MaxDP=3.04D-06 DE=-2.05D-10 OVMax= 0.00D+00 + + Cycle 10 Pass 1 IDiag 1: + E= -243.613044670309 Delta-E= -0.000000000018 Rises=F Damp=F + DIIS: error= 1.05D-07 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -243.613044670309 IErMin=10 ErrMin= 1.05D-07 + ErrMax= 1.05D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.34D-13 BMatP= 5.67D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.229D-04-0.309D-03 0.740D-03 0.308D-02-0.704D-02 0.104D-02 + Coeff-Com: 0.337D-01-0.171D+00 0.158D+00 0.982D+00 + Coeff: 0.229D-04-0.309D-03 0.740D-03 0.308D-02-0.704D-02 0.104D-02 + Coeff: 0.337D-01-0.171D+00 0.158D+00 0.982D+00 + Gap= 0.514 Goal= None Shift= 0.000 + RMSDP=6.92D-08 MaxDP=7.55D-07 DE=-1.82D-11 OVMax= 0.00D+00 + + Cycle 11 Pass 1 IDiag 1: + E= -243.613044670311 Delta-E= -0.000000000001 Rises=F Damp=F + DIIS: error= 2.78D-08 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -243.613044670311 IErMin=11 ErrMin= 2.78D-08 + ErrMax= 2.78D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.26D-14 BMatP= 7.34D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.157D-05 0.236D-04-0.776D-04-0.222D-03 0.636D-03-0.589D-03 + Coeff-Com: -0.363D-02 0.417D-01-0.101D+00-0.175D+00 0.124D+01 + Coeff: -0.157D-05 0.236D-04-0.776D-04-0.222D-03 0.636D-03-0.589D-03 + Coeff: -0.363D-02 0.417D-01-0.101D+00-0.175D+00 0.124D+01 + Gap= 0.514 Goal= None Shift= 0.000 + RMSDP=1.11D-08 MaxDP=1.43D-07 DE=-1.36D-12 OVMax= 0.00D+00 + + Cycle 12 Pass 1 IDiag 1: + E= -243.613044670311 Delta-E= -0.000000000000 Rises=F Damp=F + DIIS: error= 4.08D-09 at cycle 12 NSaved= 12. + NSaved=12 IEnMin=12 EnMin= -243.613044670311 IErMin=12 ErrMin= 4.08D-09 + ErrMax= 4.08D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.70D-16 BMatP= 2.26D-14 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.494D-07 0.212D-07 0.319D-05 0.132D-04-0.558D-04 0.158D-03 + Coeff-Com: 0.527D-03-0.114D-01 0.344D-01 0.387D-01-0.480D+00 0.142D+01 + Coeff: -0.494D-07 0.212D-07 0.319D-05 0.132D-04-0.558D-04 0.158D-03 + Coeff: 0.527D-03-0.114D-01 0.344D-01 0.387D-01-0.480D+00 0.142D+01 + Gap= 0.514 Goal= None Shift= 0.000 + RMSDP=2.45D-09 MaxDP=3.43D-08 DE=-1.71D-13 OVMax= 0.00D+00 + + SCF Done: E(RHF) = -243.613044670 A.U. after 12 cycles + NFock= 12 Conv=0.24D-08 -V/T= 2.0107 + KE= 2.410437233842D+02 PE=-9.690756909788D+02 EE= 2.840186984171D+02 + Leave Link 502 at Tue Oct 1 22:20:48 2024, MaxMem= 4294967296 cpu: 1.5 elap: 0.1 + (Enter /gpfs1/apps/software/Gaussian16/AVX/g16/l801.exe) + Windowed orbitals will be sorted by symmetry type. + Range of M.O.s used for correlation: 7 35 + NBasis= 35 NAE= 21 NBE= 21 NFC= 6 NFV= 0 + NROrb= 29 NOA= 15 NOB= 15 NVA= 14 NVB= 14 + MOs do not have abelian symmetry and doing EOM, so symmetry turned off. + Leave Link 801 at Tue Oct 1 22:20:48 2024, MaxMem= 4294967296 cpu: 0.5 elap: 0.0 + (Enter /gpfs1/apps/software/Gaussian16/AVX/g16/l804.exe) + Closed-shell transformation, MDV= 4294967296 ITran=4 ISComp=1. + Semi-Direct transformation. + ModeAB= 2 MOrb= 15 LenV= 4294821961 + LASXX= 100380 LTotXX= 100380 LenRXX= 100380 + LTotAB= 118350 MaxLAS= 274050 LenRXY= 274050 + NonZer= 285795 LenScr= 786432 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 1160862 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 16 + JobTyp=0 Pass 1: I= 1 to 15. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Begin second half transformation for I= 10. + Begin second half transformation for I= 10. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.2009335650D-01 E2= -0.3910966084D-01 + alpha-beta T2 = 0.1426008649D+00 E2= -0.2888545267D+00 + beta-beta T2 = 0.2009335650D-01 E2= -0.3910966084D-01 + ANorm= 0.1087560379D+01 + E2 = -0.3670738484D+00 EUMP2 = -0.24398011851872D+03 + Reading number of states per Irrep for EOM-CCSD + List of states: + Singlets 2 + Triplets 0 + Recovering and transforming amplitudes from chk file. + Old Z-amplitudes found on chk file. + B after Tr= -0.000000 0.004837 0.000000 + Rot= 1.000000 0.000000 -0.000002 0.000000 Ang= 0.00 deg. + Alpha occ Sing. vals= 1.029998D+00 1.017595D+00 1.007143D+00 1.007052D+00 1.004628D+00 1.003626D+00 1.000978D+00 1.000466D+00 1.000315D+00 1.000186D+00 + Alpha occ Sing. vals= 1.000132D+00 1.000047D+00 9.977178D-01 9.937662D-01 9.905585D-01 9.901636D-01 9.890367D-01 9.874903D-01 9.859714D-01 9.796649D-01 + Alpha occ Sing. vals= 9.722991D-01 + Alpha occ NOrbO= 21 NOrbN= 21 NSVal= 21 ThrEig= 0.900000. + TrMax= 9.999999D-01 PrMax= 1.000000D+00 Trace(Pr)= 1.500000D+01 + B after Tr= -0.000000 0.004837 0.000000 + Rot= 1.000000 0.000000 -0.000002 0.000000 Ang= 0.00 deg. + Alpha virt Sing. vals= 1.082455D+00 1.070717D+00 1.055482D+00 1.050474D+00 1.024508D+00 1.024357D+00 1.018542D+00 1.018519D+00 1.016813D+00 1.015955D+00 + Alpha virt Sing. vals= 1.011336D+00 1.005432D+00 1.000928D+00 9.973711D-01 + Alpha virt NOrbO= 14 NOrbN= 14 NSVal= 14 ThrEig= 0.900000. + TrMax= 1.000000D+00 PrMax= 1.000000D+00 Trace(Pr)= 1.400000D+01 + SameBS: scalars match. + SameBS: integer vectors match. + SameBS: real vectors do not match. + Recover EOM right eigenvectors from chk file. + Ignore left eigenvectors on chk file -- will use converged right evecs as guess. + Leave Link 804 at Tue Oct 1 22:20:55 2024, MaxMem= 4294967296 cpu: 74.5 elap: 6.8 + (Enter /gpfs1/apps/software/Gaussian16/AVX/g16/l913.exe) + CIDS: MDV= 4294967296. + Frozen-core window: NFC= 6 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Amplitudes recovered. + Z-Amplitudes recovered. + Using DD4RQ for all iterations. + Keep R2 and R3 ints in memory in canonical form, NReq=3641154. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 630 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Two-electron integral symmetry not used. + CIDS: In Core Option IDoMem= 1. + Coupled Cluster theory with single and double substitutions + =========================================================== + Iterations= 50 Convergence= 0.100D-07 + Produce multiple copies of IABC intergrals + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Maximum subspace dimension= 5 + A-vector RMS= 1.4017590D-03 Max= 1.5446326D-02 conv= 1.00D-06. + RLE energy= -0.4380216375 + DE(Corr)= -0.43468652 E(Corr)= -244.04773119 + NORM(A)= 0.11425001D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + A-vector RMS= 5.9124380D-04 Max= 3.1165226D-03 conv= 1.00D-06. + RLE energy= -0.4383949134 + DE(Corr)= -0.43823636 E(CORR)= -244.05128103 Delta=-3.55D-03 + NORM(A)= 0.11435420D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + A-vector RMS= 1.9660570D-04 Max= 2.3789494D-03 conv= 1.00D-06. + RLE energy= -0.4387318216 + DE(Corr)= -0.43855933 E(CORR)= -244.05160400 Delta=-3.23D-04 + NORM(A)= 0.11443698D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + A-vector RMS= 1.2168098D-04 Max= 7.4135178D-04 conv= 1.00D-06. + RLE energy= -0.4390073429 + DE(Corr)= -0.43883949 E(CORR)= -244.05188416 Delta=-2.80D-04 + NORM(A)= 0.11449414D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + A-vector RMS= 2.2946371D-05 Max= 2.4314207D-04 conv= 1.00D-06. + RLE energy= -0.4390628121 + DE(Corr)= -0.43901819 E(CORR)= -244.05206286 Delta=-1.79D-04 + NORM(A)= 0.11450916D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + A-vector RMS= 1.1765566D-05 Max= 4.4827733D-05 conv= 1.00D-06. + RLE energy= -0.4390623669 + DE(Corr)= -0.43905612 E(CORR)= -244.05210079 Delta=-3.79D-05 + NORM(A)= 0.11451180D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + A-vector RMS= 3.2731492D-06 Max= 1.4634999D-05 conv= 1.00D-06. + RLE energy= -0.4390687058 + DE(Corr)= -0.43906652 E(CORR)= -244.05211119 Delta=-1.04D-05 + NORM(A)= 0.11451279D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + A-vector RMS= 1.0976245D-06 Max= 4.5746082D-06 conv= 1.00D-06. + RLE energy= -0.4390686578 + DE(Corr)= -0.43906829 E(CORR)= -244.05211296 Delta=-1.76D-06 + NORM(A)= 0.11451285D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + A-vector RMS= 5.6219452D-07 Max= 2.0530447D-06 conv= 1.00D-06. + RLE energy= -0.4390684909 + DE(Corr)= -0.43906855 E(CORR)= -244.05211322 Delta=-2.64D-07 + NORM(A)= 0.11451286D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + A-vector RMS= 1.5843008D-07 Max= 1.0357064D-06 conv= 1.00D-06. + RLE energy= -0.4390686550 + DE(Corr)= -0.43906863 E(CORR)= -244.05211330 Delta=-7.58D-08 + NORM(A)= 0.11451288D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + A-vector RMS= 8.0731465D-08 Max= 4.8581350D-07 conv= 1.00D-06. + RLE energy= -0.4390686931 + DE(Corr)= -0.43906867 E(CORR)= -244.05211334 Delta=-4.25D-08 + NORM(A)= 0.11451289D+01 + Iteration Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + A-vector RMS= 2.4258013D-08 Max= 3.3536794D-07 conv= 1.00D-06. + RLE energy= -0.4390687464 + DE(Corr)= -0.43906872 E(CORR)= -244.05211339 Delta=-5.33D-08 + NORM(A)= 0.11451290D+01 + Iteration Nr. 13 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + A-vector RMS= 1.5870787D-08 Max= 1.2098573D-07 conv= 1.00D-06. + RLE energy= -0.4390687661 + DE(Corr)= -0.43906875 E(CORR)= -244.05211342 Delta=-3.01D-08 + NORM(A)= 0.11451291D+01 + Iteration Nr. 14 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + A-vector RMS= 6.9258979D-09 Max= 4.3105839D-08 conv= 1.00D-06. + RLE energy= -0.4390687767 + DE(Corr)= -0.43906877 E(CORR)= -244.05211344 Delta=-1.80D-08 + NORM(A)= 0.11451291D+01 + Iteration Nr. 15 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + A-vector RMS= 2.4347021D-09 Max= 1.3515679D-08 conv= 1.00D-06. + RLE energy= -0.4390687799 + DE(Corr)= -0.43906878 E(CORR)= -244.05211345 Delta=-8.18D-09 + NORM(A)= 0.11451291D+01 + CI/CC converged in 15 iterations to DelEn=-8.18D-09 Conv= 1.00D-08 ErrA1= 2.43D-09 Conv= 1.00D-06 + Wavefunction amplitudes converged. E(Corr)= -244.05211345 + Dominant configurations: + *********************** + Spin Case I J A B Value + ABAB 20 20 23 23 -0.150711D+00 + ABAB 20 21 22 23 -0.100587D+00 + ABAB 21 20 23 22 -0.100587D+00 + ABAB 21 21 22 22 -0.179856D+00 + Largest amplitude= 1.80D-01 + + Z-amplitude iterations + + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Restarting extrapolation. + Maximum subspace dimension= 5 + A-vector RMS= 1.2524598D-03 Max= 1.2569092D-02 conv= 1.00D-06. + RLE energy= -0.4181584354 + DE(Z)= -0.41605001 E(Z)= -244.02909468 Delta= 2.30D-02 + NORM(A)= 0.11309846D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + A-vector RMS= 4.8492760D-04 Max= 3.5470948D-03 conv= 1.00D-06. + RLE energy= -0.4192819929 + DE(Z)= -0.41889784 E(Z)= -244.03194251 Delta=-2.85D-03 + NORM(A)= 0.11327690D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + A-vector RMS= 1.9855222D-04 Max= 2.3245539D-03 conv= 1.00D-06. + RLE energy= -0.4194759375 + DE(Z)= -0.41927700 E(Z)= -244.03232167 Delta=-3.79D-04 + NORM(A)= 0.11337354D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + A-vector RMS= 1.1020703D-04 Max= 6.8653974D-04 conv= 1.00D-06. + RLE energy= -0.4196131737 + DE(Z)= -0.41952068 E(Z)= -244.03256535 Delta=-2.44D-04 + NORM(A)= 0.11342840D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + A-vector RMS= 2.1037166D-05 Max= 2.3299693D-04 conv= 1.00D-06. + RLE energy= -0.4196708349 + DE(Z)= -0.41963707 E(Z)= -244.03268174 Delta=-1.16D-04 + NORM(A)= 0.11344424D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + A-vector RMS= 1.0684664D-05 Max= 3.7773065D-05 conv= 1.00D-06. + RLE energy= -0.4196601689 + DE(Z)= -0.41965886 E(Z)= -244.03270353 Delta=-2.18D-05 + NORM(A)= 0.11344619D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + A-vector RMS= 2.6190865D-06 Max= 1.3578352D-05 conv= 1.00D-06. + RLE energy= -0.4196652013 + DE(Z)= -0.41966461 E(Z)= -244.03270928 Delta=-5.76D-06 + NORM(A)= 0.11344682D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + A-vector RMS= 9.4067748D-07 Max= 4.2622492D-06 conv= 1.00D-06. + RLE energy= -0.4196648591 + DE(Z)= -0.41966460 E(Z)= -244.03270927 Delta= 8.59D-09 + NORM(A)= 0.11344686D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + A-vector RMS= 4.6412338D-07 Max= 1.5950354D-06 conv= 1.00D-06. + RLE energy= -0.4196646966 + DE(Z)= -0.41966478 E(Z)= -244.03270945 Delta=-1.78D-07 + NORM(A)= 0.11344684D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + A-vector RMS= 1.4555062D-07 Max= 1.0319522D-06 conv= 1.00D-06. + RLE energy= -0.4196648280 + DE(Z)= -0.41966479 E(Z)= -244.03270946 Delta=-8.11D-09 + NORM(A)= 0.11344686D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + A-vector RMS= 7.2431919D-08 Max= 4.7320735D-07 conv= 1.00D-06. + RLE energy= -0.4196648280 + DE(Z)= -0.41966481 E(Z)= -244.03270948 Delta=-2.39D-08 + NORM(A)= 0.11344687D+01 + Iteration Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + A-vector RMS= 2.2822994D-08 Max= 3.3894031D-07 conv= 1.00D-06. + RLE energy= -0.4196648658 + DE(Z)= -0.41966485 E(Z)= -244.03270952 Delta=-3.35D-08 + NORM(A)= 0.11344689D+01 + Iteration Nr. 13 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + A-vector RMS= 1.4747105D-08 Max= 1.1154965D-07 conv= 1.00D-06. + RLE energy= -0.4196648753 + DE(Z)= -0.41966487 E(Z)= -244.03270954 Delta=-1.90D-08 + NORM(A)= 0.11344689D+01 + Iteration Nr. 14 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + A-vector RMS= 5.3110738D-09 Max= 3.6888238D-08 conv= 1.00D-06. + RLE energy= -0.4196648808 + DE(Z)= -0.41966488 E(Z)= -244.03270955 Delta=-1.22D-08 + NORM(A)= 0.11344690D+01 + Iteration Nr. 15 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + A-vector RMS= 1.8409666D-09 Max= 1.2807391D-08 conv= 1.00D-06. + RLE energy= -0.4196648830 + DE(Z)= -0.41966488 E(Z)= -244.03270955 Delta=-3.93D-09 + NORM(A)= 0.11344690D+01 + CI/CC converged in 15 iterations to DelEn=-3.93D-09 Conv= 1.00D-08 ErrA1= 1.84D-09 Conv= 1.00D-06 + Z-amplitudes converged. + + ====================================== + + EOM-CCSD + + ====================================== + + Processing Closed Shell Singlets + + ***************************************************** + Starting Irrep 1 + Dimension of the space: + Singles AA= 210, Singles BB= 210, Doubles AA= 9555, + Doubles AB= 44100, Doubles BB= 9555, Total= 44310 + EnOnly = F DoTwo = F, DoSame = F, DoRgt = T, DoLft = F, DoTrip = F, + MSek = 2, InMSek = 2, MConv = 2, MaxMI = 40, Conv = 1.00D-06 + + Right Eigenvector. + + Vector Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Vector Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 2, NOld= 0, NNew= 2 + Right eigenvalues (eV) at iteration 1 + Root 1 = 4.661895493494 + Root 2 = 5.640898826832 + Norms of the Right Residuals + Root I= 1 Norm= 4.52D-02 Max= 2.41D-02 + Root I= 2 Norm= 2.75D-02 Max= 7.94D-03 + New vectors created: 2 + + Right Eigenvector. + + Vector Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Vector Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 4, NOld= 2, NNew= 2 + Right eigenvalues (eV) at iteration 2 + Root 1 = 4.675009039733 + Root 2 = 5.714979256466 + Norms of the Right Residuals + Root I= 1 Norm= 2.45D-02 Max= 4.40D-03 + Root I= 2 Norm= 1.20D-02 Max= 3.06D-03 + New vectors created: 2 + + Right Eigenvector. + + Vector Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Vector Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 6, NOld= 4, NNew= 2 + Right eigenvalues (eV) at iteration 3 + Root 1 = 4.656270342475 + Root 2 = 5.683035955041 + Norms of the Right Residuals + Root I= 1 Norm= 9.42D-03 Max= 2.05D-03 + Root I= 2 Norm= 5.85D-03 Max= 1.30D-03 + New vectors created: 2 + + Right Eigenvector. + + Vector Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Vector Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 8, NOld= 6, NNew= 2 + Right eigenvalues (eV) at iteration 4 + Root 1 = 4.659099449186 + Root 2 = 5.689398739093 + Norms of the Right Residuals + Root I= 1 Norm= 4.41D-03 Max= 9.38D-04 + Root I= 2 Norm= 2.35D-03 Max= 4.08D-04 + New vectors created: 2 + + Right Eigenvector. + + Vector Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Vector Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 10, NOld= 8, NNew= 2 + Right eigenvalues (eV) at iteration 5 + Root 1 = 4.658730998039 + Root 2 = 5.687490420423 + Norms of the Right Residuals + Root I= 1 Norm= 2.04D-03 Max= 2.88D-04 + Root I= 2 Norm= 9.45D-04 Max= 1.71D-04 + New vectors created: 2 + + Right Eigenvector. + + Vector Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Vector Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 12, NOld= 10, NNew= 2 + Right eigenvalues (eV) at iteration 6 + Root 1 = 4.660888046692 + Root 2 = 5.687781495708 + Norms of the Right Residuals + Root I= 1 Norm= 7.45D-04 Max= 1.13D-04 + Root I= 2 Norm= 3.58D-04 Max= 7.14D-05 + New vectors created: 2 + + Right Eigenvector. + + Vector Nr. 13 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Vector Nr. 14 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 14, NOld= 12, NNew= 2 + Right eigenvalues (eV) at iteration 7 + Root 1 = 4.661134577006 + Root 2 = 5.687568678528 + Norms of the Right Residuals + Root I= 1 Norm= 2.46D-04 Max= 2.96D-05 + Root I= 2 Norm= 1.63D-04 Max= 2.90D-05 + New vectors created: 2 + + Right Eigenvector. + + Vector Nr. 15 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Vector Nr. 16 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 16, NOld= 14, NNew= 2 + Right eigenvalues (eV) at iteration 8 + Root 1 = 4.661235195251 + Root 2 = 5.687662103460 + Norms of the Right Residuals + Root I= 1 Norm= 9.15D-05 Max= 1.45D-05 + Root I= 2 Norm= 5.85D-05 Max= 6.11D-06 + New vectors created: 2 + + Right Eigenvector. + + Vector Nr. 17 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Vector Nr. 18 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 18, NOld= 16, NNew= 2 + Right eigenvalues (eV) at iteration 9 + Root 1 = 4.661277761569 + Root 2 = 5.687652036900 + Norms of the Right Residuals + Root I= 1 Norm= 3.61D-05 Max= 4.92D-06 + Root I= 2 Norm= 1.92D-05 Max= 2.90D-06 + New vectors created: 2 + + Right Eigenvector. + + Vector Nr. 19 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Vector Nr. 20 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 20, NOld= 18, NNew= 2 + Right eigenvalues (eV) at iteration 10 + Root 1 = 4.661291442309 + Root 2 = 5.687655606924 + Norms of the Right Residuals + Root I= 1 Norm= 1.62D-05 Max= 2.72D-06 + Root I= 2 Norm= 9.02D-06 Max= 1.24D-06 + New vectors created: 2 + + Right Eigenvector. + + Vector Nr. 21 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Vector Nr. 22 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 22, NOld= 20, NNew= 2 + Right eigenvalues (eV) at iteration 11 + Root 1 = 4.661295106229 + Root 2 = 5.687654654862 + Norms of the Right Residuals + Root I= 1 Norm= 7.21D-06 Max= 1.03D-06 + Root I= 2 Norm= 4.33D-06 Max= 7.57D-07 + New vectors created: 2 + + Right Eigenvector. + + Vector Nr. 23 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Vector Nr. 24 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 24, NOld= 22, NNew= 2 + Right eigenvalues (eV) at iteration 12 + Root 1 = 4.661295138743 + Root 2 = 5.687654291776 + Norms of the Right Residuals + Root I= 1 Norm= 3.25D-06 Max= 4.00D-07 + Root I= 2 Norm= 2.33D-06 Max= 2.41D-07 + New vectors created: 2 + + Right Eigenvector. + + Vector Nr. 25 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Vector Nr. 26 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 26, NOld= 24, NNew= 2 + Right eigenvalues (eV) at iteration 13 + Root 1 = 4.661293581819 + Root 2 = 5.687654163385 + Norms of the Right Residuals + Root I= 1 Norm= 1.33D-06 Max= 1.53D-07 + Root I= 2 Norm= 1.02D-06 Max= 1.18D-07 + New vectors created: 2 + + Right Eigenvector. + + Vector Nr. 27 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Vector Nr. 28 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 28, NOld= 26, NNew= 2 + Right eigenvalues (eV) at iteration 14 + Root 1 = 4.661292773406 + Root 2 = 5.687654238188 + Norms of the Right Residuals + Root I= 1 Norm= 5.68D-07 Max= 5.98D-08 + Root I= 2 Norm= 5.23D-07 Max= 1.16D-07 + New vectors created: 1 + DoRgt = F, DoLft = T + + Left Eigenvector. + + Vector Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Vector Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 2, NOld= 0, NNew= 2 + Left eigenvalues (eV) at iteration 1 + Root 1 = 4.649296704494 + Root 2 = 5.252321611618 + Norms of the Left Residuals + Root I= 1 Norm= 5.63D-02 Max= 1.13D-02 + Root I= 2 Norm= 8.19D-02 Max= 2.58D-02 + New vectors created: 2 + + Left Eigenvector. + + Vector Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Vector Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 4, NOld= 2, NNew= 2 + Left eigenvalues (eV) at iteration 2 + Root 1 = 4.712544919997 + Root 2 = 5.707519270919 + Norms of the Left Residuals + Root I= 1 Norm= 1.78D-02 Max= 3.77D-03 + Root I= 2 Norm= 2.13D-02 Max= 1.91D-03 + New vectors created: 2 + + Left Eigenvector. + + Vector Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Vector Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 6, NOld= 4, NNew= 2 + Left eigenvalues (eV) at iteration 3 + Root 1 = 4.670706917389 + Root 2 = 5.688586671621 + Norms of the Left Residuals + Root I= 1 Norm= 7.21D-03 Max= 1.54D-03 + Root I= 2 Norm= 5.18D-03 Max= 6.91D-04 + New vectors created: 2 + + Left Eigenvector. + + Vector Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Vector Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 8, NOld= 6, NNew= 2 + Left eigenvalues (eV) at iteration 4 + Root 1 = 4.662875665611 + Root 2 = 5.687611882723 + Norms of the Left Residuals + Root I= 1 Norm= 3.33D-03 Max= 7.08D-04 + Root I= 2 Norm= 1.12D-03 Max= 8.92D-05 + New vectors created: 2 + + Left Eigenvector. + + Vector Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Vector Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 10, NOld= 8, NNew= 2 + Left eigenvalues (eV) at iteration 5 + Root 1 = 4.661238236507 + Root 2 = 5.687697806098 + Norms of the Left Residuals + Root I= 1 Norm= 1.33D-03 Max= 2.16D-04 + Root I= 2 Norm= 4.05D-04 Max= 5.53D-05 + New vectors created: 2 + + Left Eigenvector. + + Vector Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Vector Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 12, NOld= 10, NNew= 2 + Left eigenvalues (eV) at iteration 6 + Root 1 = 4.661081327944 + Root 2 = 5.687653145014 + Norms of the Left Residuals + Root I= 1 Norm= 5.50D-04 Max= 1.22D-04 + Root I= 2 Norm= 1.22D-04 Max= 2.03D-05 + New vectors created: 2 + + Left Eigenvector. + + Vector Nr. 13 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Vector Nr. 14 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 14, NOld= 12, NNew= 2 + Left eigenvalues (eV) at iteration 7 + Root 1 = 4.661124523331 + Root 2 = 5.687649771567 + Norms of the Left Residuals + Root I= 1 Norm= 2.46D-04 Max= 4.30D-05 + Root I= 2 Norm= 5.70D-05 Max= 7.46D-06 + New vectors created: 2 + + Left Eigenvector. + + Vector Nr. 15 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Vector Nr. 16 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 16, NOld= 14, NNew= 2 + Left eigenvalues (eV) at iteration 8 + Root 1 = 4.661224384241 + Root 2 = 5.687656247960 + Norms of the Left Residuals + Root I= 1 Norm= 1.01D-04 Max= 1.63D-05 + Root I= 2 Norm= 2.22D-05 Max= 3.64D-06 + New vectors created: 2 + + Left Eigenvector. + + Vector Nr. 17 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Vector Nr. 18 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 18, NOld= 16, NNew= 2 + Left eigenvalues (eV) at iteration 9 + Root 1 = 4.661262483188 + Root 2 = 5.687654060586 + Norms of the Left Residuals + Root I= 1 Norm= 4.32D-05 Max= 6.71D-06 + Root I= 2 Norm= 1.02D-05 Max= 1.16D-06 + New vectors created: 2 + + Left Eigenvector. + + Vector Nr. 19 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Vector Nr. 20 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 20, NOld= 18, NNew= 2 + Left eigenvalues (eV) at iteration 10 + Root 1 = 4.661277816165 + Root 2 = 5.687654359497 + Norms of the Left Residuals + Root I= 1 Norm= 1.91D-05 Max= 2.94D-06 + Root I= 2 Norm= 4.33D-06 Max= 8.14D-07 + New vectors created: 2 + + Left Eigenvector. + + Vector Nr. 21 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Vector Nr. 22 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 22, NOld= 20, NNew= 2 + Left eigenvalues (eV) at iteration 11 + Root 1 = 4.661288514862 + Root 2 = 5.687654381052 + Norms of the Left Residuals + Root I= 1 Norm= 8.64D-06 Max= 1.45D-06 + Root I= 2 Norm= 1.87D-06 Max= 3.35D-07 + New vectors created: 2 + + Left Eigenvector. + + Vector Nr. 23 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Vector Nr. 24 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 24, NOld= 22, NNew= 2 + Left eigenvalues (eV) at iteration 12 + Root 1 = 4.661292707259 + Root 2 = 5.687654455384 + Norms of the Left Residuals + Root I= 1 Norm= 3.42D-06 Max= 4.25D-07 + Root I= 2 Norm= 9.05D-07 Max= 1.25D-07 + New vectors created: 2 + + Left Eigenvector. + + Vector Nr. 25 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Vector Nr. 26 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 26, NOld= 24, NNew= 2 + Left eigenvalues (eV) at iteration 13 + Root 1 = 4.661292345477 + Root 2 = 5.687654190023 + Norms of the Left Residuals + Root I= 1 Norm= 1.04D-06 Max= 1.19D-07 + Root I= 2 Norm= 4.98D-07 Max= 9.47D-08 + New vectors created: 1 + Final Eigenvalues for Irrep 1: + Root Hartree eV nm + 1 0.171299357525 4.661292773406 265.986710011872 + 2 0.209017447345 5.687654238188 217.988273773038 + + ============================================== + + EOM-CCSD transition properties + + ============================================== + Ground to excited state transition electric dipole moments (Au): + state X Y Z Dip. S. Osc. + 1 0.0001 0.0000 -0.2148 0.0503 0.0057 + 2 0.0624 -0.0000 0.0000 0.0047 0.0007 + Excited to ground state transition electric dipole moments (Au): + state X Y Z Dip. S. Osc. + 1 0.0001 0.0000 -0.2341 0.0503 0.0057 + 2 0.0760 -0.0000 0.0000 0.0047 0.0007 + Ground to excited state transition velocity dipole moments (Au): + state X Y Z Dip. S. Osc. + 1 0.0000 0.0000 -0.1043 0.0119 0.0463 + 2 0.0020 -0.0000 0.0000 0.0000 0.0001 + Excited to ground state transition velocity dipole moments (Au): + state X Y Z Dip. S. Osc. + 1 0.0000 0.0000 -0.1140 0.0119 0.0463 + 2 0.0080 -0.0000 0.0000 0.0000 0.0001 + Ground to excited state transition magnetic dipole moments (Au): + state X Y Z + 1 1.0919 -0.0000 -0.0000 + 2 -0.0003 0.0000 -0.0278 + Excited to ground state transition magnetic dipole moments (Au): + state X Y Z + 1 1.1926 -0.0000 -0.0000 + 2 -0.0003 0.0000 -0.0171 + 1/2[<0|del|b>* + (<0|rxdel|b>*)*] + Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) + state XX YY ZZ R(velocity) + 1 0.0587 -0.0000 0.0091 0.0226 + 2 -0.0058 -0.0000 -0.0023 -0.0027 + 1/2[<0|r|b>* + (<0|rxdel|b>*)*] + Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) + state XX YY ZZ R(length) + 1 0.0609 -0.0000 0.0032 0.0214 + 2 -0.0168 -0.0000 -0.0007 -0.0058 + 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) + state X Y Z Dip. S. Osc.(frdel) + 1 -0.0000 -0.0000 -0.0244 0.0244 0.0163 + 2 -0.0003 -0.0000 -0.0000 0.0003 0.0002 + + Excitation energies and oscillator strengths: + + ---------------------------------------------- + Excited State 1: Singlet-?Sym 4.6613 eV 265.99 nm f=0.0057 + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 19 1 22 1 0.634081 + 19 1 24 1 0.106472 + Beta Singles Amplitudes + I SymI A SymA Value + 19 1 22 1 0.634081 + 19 1 24 1 0.106472 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 19 1 21 1 22 1 22 1 -0.186889 + 21 1 19 1 22 1 22 1 -0.186889 + Left Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 19 1 22 1 0.629582 + 19 1 24 1 0.115615 + Beta Singles Amplitudes + I SymI A SymA Value + 19 1 22 1 0.629582 + 19 1 24 1 0.115615 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 19 1 21 1 22 1 22 1 -0.187145 + 21 1 19 1 22 1 22 1 -0.187145 + Total Energy, E(EOM-CCSD) = -243.880814090 + + ---------------------------------------------- + Excited State 2: Singlet-?Sym 5.6877 eV 217.99 nm f=0.0007 + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 20 1 22 1 0.478382 + 21 1 23 1 -0.442800 + Beta Singles Amplitudes + I SymI A SymA Value + 20 1 22 1 0.478382 + 21 1 23 1 -0.442800 + Left Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 20 1 22 1 0.466756 + 21 1 23 1 -0.429279 + Beta Singles Amplitudes + I SymI A SymA Value + 20 1 22 1 0.466756 + 21 1 23 1 -0.429279 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 17 1 20 1 22 1 22 1 -0.106092 + 17 1 21 1 22 1 23 1 -0.105431 + 17 1 21 1 23 1 22 1 -0.101545 + 20 1 17 1 22 1 22 1 -0.106092 + 20 1 21 1 22 1 24 1 0.103136 + 20 1 21 1 24 1 22 1 0.103416 + 21 1 17 1 22 1 23 1 -0.101545 + 21 1 17 1 23 1 22 1 -0.105431 + 21 1 20 1 22 1 24 1 0.103416 + 21 1 20 1 24 1 22 1 0.103136 + Ground to excited state transition densities written to RWF 633 + SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=2 NState= 2 LETran= 78. + + EOM-CCSD Z-AMPLITUDE ITERATIONS + + + State 1 of Irrep 1 + + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Restarting extrapolation. + Maximum subspace dimension= 5 + A-vector RMS= 3.7100851D-03 Max= 2.3815791D-02 conv= 1.00D-06. + RLE energy= -0.3175605357 + DE(Z)= -0.31527562 E(Z)= -243.92832029 Delta= 1.04D-01 + NORM(A)= 0.10940554D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + A-vector RMS= 3.1830918D-03 Max= 1.7942583D-02 conv= 1.00D-06. + RLE energy= -0.3374809640 + DE(Z)= -0.33239148 E(Z)= -243.94543615 Delta=-1.71D-02 + NORM(A)= 0.11119831D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + A-vector RMS= 8.4107198D-04 Max= 5.9309807D-03 conv= 1.00D-06. + RLE energy= -0.3399754556 + DE(Z)= -0.33704010 E(Z)= -243.95008477 Delta=-4.65D-03 + NORM(A)= 0.11164851D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + A-vector RMS= 2.5091835D-04 Max= 2.7140088D-03 conv= 1.00D-06. + RLE energy= -0.3402322935 + DE(Z)= -0.33987201 E(Z)= -243.95291668 Delta=-2.83D-03 + NORM(A)= 0.11185749D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + A-vector RMS= 1.3271490D-04 Max= 9.5574648D-04 conv= 1.00D-06. + RLE energy= -0.3402063238 + DE(Z)= -0.34019113 E(Z)= -243.95323580 Delta=-3.19D-04 + NORM(A)= 0.11187528D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + A-vector RMS= 3.0980079D-05 Max= 2.5603193D-04 conv= 1.00D-06. + RLE energy= -0.3401589079 + DE(Z)= -0.34019163 E(Z)= -243.95323630 Delta=-4.99D-07 + NORM(A)= 0.11187319D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + A-vector RMS= 1.3482616D-05 Max= 6.0811332D-05 conv= 1.00D-06. + RLE energy= -0.3401805517 + DE(Z)= -0.34018616 E(Z)= -243.95323083 Delta= 5.46D-06 + NORM(A)= 0.11187268D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + A-vector RMS= 5.9013103D-06 Max= 3.1645690D-05 conv= 1.00D-06. + RLE energy= -0.3401797137 + DE(Z)= -0.34018010 E(Z)= -243.95322477 Delta= 6.07D-06 + NORM(A)= 0.11187174D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + A-vector RMS= 1.3914084D-06 Max= 6.2501816D-06 conv= 1.00D-06. + RLE energy= -0.3401835382 + DE(Z)= -0.34018303 E(Z)= -243.95322770 Delta=-2.93D-06 + NORM(A)= 0.11187210D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + A-vector RMS= 4.9471256D-07 Max= 2.9258922D-06 conv= 1.00D-06. + RLE energy= -0.3401842694 + DE(Z)= -0.34018376 E(Z)= -243.95322843 Delta=-7.28D-07 + NORM(A)= 0.11187218D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + A-vector RMS= 1.9540084D-07 Max= 1.4700798D-06 conv= 1.00D-06. + RLE energy= -0.3401847720 + DE(Z)= -0.34018449 E(Z)= -243.95322916 Delta=-7.32D-07 + NORM(A)= 0.11187229D+01 + Iteration Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + A-vector RMS= 8.6058936D-08 Max= 7.8350595D-07 conv= 1.00D-06. + RLE energy= -0.3401848074 + DE(Z)= -0.34018471 E(Z)= -243.95322938 Delta=-2.23D-07 + NORM(A)= 0.11187232D+01 + Iteration Nr. 13 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + A-vector RMS= 2.3385100D-08 Max= 5.1076554D-07 conv= 1.00D-06. + RLE energy= -0.3401848268 + DE(Z)= -0.34018480 E(Z)= -243.95322947 Delta=-9.16D-08 + NORM(A)= 0.11187234D+01 + Iteration Nr. 14 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + A-vector RMS= 1.4455656D-08 Max= 1.5760222D-07 conv= 1.00D-06. + RLE energy= -0.3401848402 + DE(Z)= -0.34018483 E(Z)= -243.95322950 Delta=-2.75D-08 + NORM(A)= 0.11187235D+01 + Iteration Nr. 15 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + A-vector RMS= 1.1825500D-08 Max= 6.8594508D-08 conv= 1.00D-06. + RLE energy= -0.3401848346 + DE(Z)= -0.34018484 E(Z)= -243.95322951 Delta=-4.85D-09 + NORM(A)= 0.11187234D+01 + CI/CC converged in 15 iterations to DelEn=-4.85D-09 Conv= 1.00D-08 ErrA1= 1.18D-08 Conv= 1.00D-06 + Z-amplitudes converged. + Discarding MO integrals. + Leave Link 913 at Tue Oct 1 22:21:46 2024, MaxMem= 4294967296 cpu: 773.8 elap: 51.2 + (Enter /gpfs1/apps/software/Gaussian16/AVX/g16/l1111.exe) + Unit 1 TFree= 460588 TCopy= 989783. + Selected functions: + Compute EOM-CCSD 2PDM. + Form Post-SCF non-separable gradient here. + IO1PDM= 0 IOW= 0 IO2PDM= 0. + MDV= 4294967296. + Frozen-core window: NFC= 6 NFV= 0. + Leave Link 1111 at Tue Oct 1 22:22:13 2024, MaxMem= 4294967296 cpu: 404.9 elap: 26.9 + (Enter /gpfs1/apps/software/Gaussian16/AVX/g16/l1002.exe) + Minotr: Closed shell wavefunction. + Computing CCSD/QCISD derivatives. + Using Z-Vector for PSCF gradient. + Skipping F1 and S1 gradient terms here. + IDoAtm=11111111111 + Frozen-core window. + Direct CPHF calculation. + Differentiating once with respect to electric field. + with respect to dipole field. + Differentiating once with respect to nuclear coordinates. + Requested convergence is 1.0D-10 RMS, and 1.0D-09 maximum. + NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F SortEE=F KeepMc=T. + Keep R1 ints in memory in canonical form, NReq=3441309. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 630 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Two-electron integral symmetry not used. + MDV= 4294967296 using IRadAn= 5. + Solving linear equations separately, MaxMat= 0. + There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. + LinEq1: Iter= 0 NonCon= 1 RMS=4.73D-02 Max=6.54D-01 NDo= 1 + AX will form 1 AO Fock derivatives at one time. + LinEq1: Iter= 1 NonCon= 1 RMS=9.92D-03 Max=8.90D-02 NDo= 1 + LinEq1: Iter= 2 NonCon= 1 RMS=1.77D-03 Max=1.02D-02 NDo= 1 + LinEq1: Iter= 3 NonCon= 1 RMS=9.76D-04 Max=1.16D-02 NDo= 1 + LinEq1: Iter= 4 NonCon= 1 RMS=1.16D-04 Max=9.61D-04 NDo= 1 + LinEq1: Iter= 5 NonCon= 1 RMS=2.31D-05 Max=1.40D-04 NDo= 1 + LinEq1: Iter= 6 NonCon= 1 RMS=1.04D-05 Max=1.22D-04 NDo= 1 + LinEq1: Iter= 7 NonCon= 1 RMS=1.43D-06 Max=1.00D-05 NDo= 1 + LinEq1: Iter= 8 NonCon= 1 RMS=2.34D-07 Max=1.53D-06 NDo= 1 + LinEq1: Iter= 9 NonCon= 1 RMS=3.10D-08 Max=1.62D-07 NDo= 1 + LinEq1: Iter= 10 NonCon= 1 RMS=2.54D-09 Max=1.23D-08 NDo= 1 + LinEq1: Iter= 11 NonCon= 1 RMS=3.11D-10 Max=1.83D-09 NDo= 1 + LinEq1: Iter= 12 NonCon= 0 RMS=3.23D-11 Max=1.70D-10 NDo= 1 + Linear equations converged to 1.000D-10 1.000D-09 after 12 iterations. + End of Minotr F.D. properties file 721 does not exist. + End of Minotr F.D. properties file 722 does not exist. + End of Minotr F.D. properties file 788 does not exist. + Leave Link 1002 at Tue Oct 1 22:22:13 2024, MaxMem= 4294967296 cpu: 3.2 elap: 0.2 + (Enter /gpfs1/apps/software/Gaussian16/AVX/g16/l701.exe) + ... and contract with generalized density number 7. + Compute integral first derivatives. + Leave Link 701 at Tue Oct 1 22:22:14 2024, MaxMem= 4294967296 cpu: 17.8 elap: 1.2 + (Enter /gpfs1/apps/software/Gaussian16/AVX/g16/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Tue Oct 1 22:22:15 2024, MaxMem= 4294967296 cpu: 0.5 elap: 0.0 + (Enter /gpfs1/apps/software/Gaussian16/AVX/g16/l703.exe) + Integral derivatives from FoFJK, PRISM(SPDF). + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Calling FoFJK, ICntrl= 10002127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl=10002127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 10002127 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Leave Link 703 at Tue Oct 1 22:22:16 2024, MaxMem= 4294967296 cpu: 1.5 elap: 0.1 + (Enter /gpfs1/apps/software/Gaussian16/AVX/g16/l716.exe) + Dipole = 8.92210608D-08-1.30203098D-01 1.29412146D-05 + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 7 0.000002007 -0.002899914 -0.000000628 + 2 6 -0.029451655 0.002243353 0.000004510 + 3 6 0.003602467 -0.008697887 0.000000966 + 4 6 -0.000002345 0.015128910 0.000000033 + 5 6 -0.003599381 -0.008695312 -0.000001790 + 6 6 0.029448114 0.002237966 -0.000003153 + 7 1 -0.000214647 -0.003155918 0.000007164 + 8 1 -0.004274117 0.001742337 -0.000010813 + 9 1 0.000000671 0.003510468 0.000000444 + 10 1 0.004273495 0.001741922 0.000010302 + 11 1 0.000215392 -0.003155926 -0.000007036 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.029451655 RMS 0.008227923 + Leave Link 716 at Tue Oct 1 22:22:16 2024, MaxMem= 4294967296 cpu: 0.5 elap: 0.0 + (Enter /gpfs1/apps/software/Gaussian16/AVX/g16/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.018462468 RMS 0.005841677 + Search for a local minimum. + Step number 2 out of a maximum of 57 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .58417D-02 SwitMx=.10000D-02 MixMth= 1 + Mixed Optimization -- RFO/linear search + Update second derivatives using D2CorX and points 1 2 + DE= -3.14D-02 DEPred=-3.63D-02 R= 8.65D-01 + TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 + Trust test= 8.65D-01 RLast= 3.00D-01 DXMaxT set to 5.05D-01 + ITU= 1 0 + Use linear search instead of GDIIS. + Eigenvalues --- 0.02208 0.02224 0.02239 0.02245 0.02268 + Eigenvalues --- 0.02293 0.02298 0.02327 0.15958 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16177 0.21888 0.22000 + Eigenvalues --- 0.24629 0.35242 0.35261 0.35414 0.35517 + Eigenvalues --- 0.35898 0.43872 0.45826 0.47364 0.48104 + Eigenvalues --- 0.54297 0.58945 + RFO step: Lambda=-1.03579698D-03 EMin= 2.20822519D-02 + Quartic linear search produced a step of 0.32066. + Iteration 1 RMS(Cart)= 0.02137779 RMS(Int)= 0.00029155 + Iteration 2 RMS(Cart)= 0.00032774 RMS(Int)= 0.00004915 + Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00004915 + ITry= 1 IFail=0 DXMaxC= 6.26D-02 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.66146 0.01846 0.03484 -0.00008 0.03483 2.69629 + R2 2.66147 0.01846 0.03484 -0.00008 0.03482 2.69629 + R3 2.63401 0.00229 0.00488 -0.00009 0.00479 2.63880 + R4 2.08906 0.00191 0.01171 -0.00845 0.00326 2.09232 + R5 2.73123 0.01344 0.03292 -0.00721 0.02564 2.75687 + R6 2.07858 0.00459 0.00967 0.00416 0.01383 2.09242 + R7 2.73120 0.01344 0.03292 -0.00721 0.02564 2.75685 + R8 2.07771 0.00351 0.00809 0.00234 0.01044 2.08815 + R9 2.63402 0.00229 0.00488 -0.00009 0.00479 2.63881 + R10 2.07859 0.00459 0.00967 0.00416 0.01383 2.09242 + R11 2.08906 0.00191 0.01171 -0.00845 0.00327 2.09232 + A1 2.14927 0.01036 0.03651 0.01438 0.05107 2.20034 + A2 2.07461 -0.00965 -0.02760 -0.01628 -0.04382 2.03079 + A3 2.06587 0.00219 0.01775 -0.01897 -0.00125 2.06463 + A4 2.14270 0.00746 0.00985 0.03525 0.04506 2.18776 + A5 2.09011 0.00489 0.00851 0.01540 0.02384 2.11395 + A6 2.07144 -0.00295 -0.01100 -0.00248 -0.01345 2.05799 + A7 2.12163 -0.00194 0.00249 -0.01292 -0.01039 2.11124 + A8 2.08765 -0.00084 0.00166 -0.01263 -0.01111 2.07654 + A9 2.09776 0.00042 -0.00083 0.00632 0.00556 2.10332 + A10 2.09777 0.00042 -0.00083 0.00631 0.00555 2.10332 + A11 2.09012 0.00489 0.00851 0.01540 0.02384 2.11396 + A12 2.12163 -0.00194 0.00249 -0.01292 -0.01039 2.11124 + A13 2.07143 -0.00295 -0.01100 -0.00248 -0.01344 2.05799 + A14 2.07460 -0.00965 -0.02760 -0.01628 -0.04382 2.03079 + A15 2.06587 0.00219 0.01775 -0.01897 -0.00124 2.06463 + A16 2.14271 0.00746 0.00985 0.03524 0.04506 2.18777 + D1 -0.00013 0.00001 0.00002 0.00024 0.00025 0.00011 + D2 3.14138 0.00000 -0.00000 0.00011 0.00011 3.14149 + D3 -0.00017 0.00001 0.00002 0.00023 0.00024 0.00006 + D4 3.14133 0.00000 -0.00000 0.00011 0.00011 3.14144 + D5 0.00030 -0.00001 -0.00003 -0.00046 -0.00048 -0.00018 + D6 -3.14136 -0.00001 -0.00004 -0.00039 -0.00042 3.14140 + D7 -3.14121 -0.00001 -0.00001 -0.00033 -0.00034 -3.14154 + D8 0.00031 -0.00001 -0.00001 -0.00026 -0.00027 0.00004 + D9 -0.00017 0.00000 0.00001 0.00024 0.00026 0.00009 + D10 3.14142 0.00000 0.00001 0.00024 0.00026 -3.14150 + D11 3.14149 0.00000 0.00002 0.00017 0.00019 -3.14150 + D12 -0.00010 0.00000 0.00002 0.00017 0.00019 0.00010 + D13 -0.00013 0.00000 0.00001 0.00021 0.00023 0.00010 + D14 3.14155 0.00000 0.00001 0.00015 0.00017 -3.14147 + D15 3.14146 0.00000 0.00001 0.00021 0.00023 -3.14149 + D16 -0.00005 0.00000 0.00001 0.00015 0.00017 0.00012 + D17 0.00030 -0.00001 -0.00003 -0.00044 -0.00047 -0.00017 + D18 -3.14120 -0.00001 -0.00001 -0.00032 -0.00033 -3.14152 + D19 -3.14138 -0.00001 -0.00003 -0.00038 -0.00040 3.14140 + D20 0.00031 -0.00001 -0.00001 -0.00026 -0.00027 0.00005 + Item Value Threshold Converged? + Maximum Force 0.018462 0.000450 NO + RMS Force 0.005842 0.000300 NO + Maximum Displacement 0.062629 0.001800 NO + RMS Displacement 0.021252 0.001200 NO + Predicted change in Energy=-1.911983D-03 + Lowest energy point so far. Saving SCF results. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Tue Oct 1 22:22:16 2024, MaxMem= 4294967296 cpu: 0.3 elap: 0.0 + (Enter /gpfs1/apps/software/Gaussian16/AVX/g16/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -0.000035 -1.376224 -0.000007 + 2 6 0 -1.271715 -0.729211 0.000094 + 3 6 0 -1.256838 0.667103 -0.000021 + 4 6 0 0.000037 1.407758 -0.000005 + 5 6 0 1.256865 0.667047 0.000023 + 6 6 0 1.271682 -0.729274 -0.000084 + 7 1 0 -2.181570 -1.360144 0.000045 + 8 1 0 -2.229689 1.195860 -0.000131 + 9 1 0 0.000062 2.512762 -0.000012 + 10 1 0 2.229742 1.195757 0.000152 + 11 1 0 2.181507 -1.360250 -0.000010 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 N 0.000000 + 2 C 1.426813 0.000000 + 3 C 2.398904 1.396393 0.000000 + 4 C 2.783982 2.486763 1.458871 0.000000 + 5 C 2.398906 2.888469 2.513703 1.458860 0.000000 + 6 C 1.426817 2.543396 2.888474 2.486763 1.396399 + 7 H 2.181595 1.107210 2.228197 3.524300 3.991534 + 8 H 3.403964 2.150259 1.107259 2.239771 3.526429 + 9 H 3.888986 3.482499 2.232993 1.105003 2.232984 + 10 H 3.403967 3.995710 3.526431 2.239761 1.107260 + 11 H 2.181600 3.510406 3.991538 3.524299 2.228205 + 6 7 8 9 10 + 6 C 0.000000 + 7 H 3.510405 0.000000 + 8 H 3.995715 2.556458 0.000000 + 9 H 3.482501 4.445101 2.589598 0.000000 + 10 H 2.150261 5.098265 4.459430 2.589589 0.000000 + 11 H 1.107210 4.363077 5.098269 4.445101 2.556463 + 11 + 11 H 0.000000 + Symmetry turned off by external request. + Stoichiometry C5H5N + Framework group C1[X(C5H5N)] + Deg. of freedom 27 + Full point group C1 NOp 1 + Rotational constants (GHZ): 5.8300247 5.2458301 2.7612604 + Leave Link 202 at Tue Oct 1 22:22:16 2024, MaxMem= 4294967296 cpu: 0.0 elap: 0.0 + (Enter /gpfs1/apps/software/Gaussian16/AVX/g16/l301.exe) + Standard basis: STO-3G (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + 35 basis functions, 105 primitive gaussians, 35 cartesian basis functions + 21 alpha electrons 21 beta electrons + nuclear repulsion energy 198.9233060036 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 1 integral format. + Two-electron integral symmetry is turned off. + Leave Link 301 at Tue Oct 1 22:22:16 2024, MaxMem= 4294967296 cpu: 0.6 elap: 0.0 + (Enter /gpfs1/apps/software/Gaussian16/AVX/g16/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 35 RedAO= T EigKep= 1.98D-01 NBF= 35 + NBsUse= 35 1.00D-06 EigRej= -1.00D+00 NBFU= 35 + Leave Link 302 at Tue Oct 1 22:22:16 2024, MaxMem= 4294967296 cpu: 1.4 elap: 0.1 + (Enter /gpfs1/apps/software/Gaussian16/AVX/g16/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Tue Oct 1 22:22:16 2024, MaxMem= 4294967296 cpu: 0.5 elap: 0.0 + (Enter /gpfs1/apps/software/Gaussian16/AVX/g16/l308.exe) + Leave Link 308 at Tue Oct 1 22:22:16 2024, MaxMem= 4294967296 cpu: 0.5 elap: 0.0 + (Enter /gpfs1/apps/software/Gaussian16/AVX/g16/l401.exe) + Initial guess from the checkpoint file: "Pyridine.chk" + B after Tr= -0.000000 0.006454 0.000001 + Rot= 1.000000 0.000000 -0.000004 0.000000 Ang= 0.00 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Generating alternative initial guess. + ExpMin= 1.69D-01 ExpMax= 9.91D+01 ExpMxC= 9.91D+01 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Harris En= -243.851146157533 + Leave Link 401 at Tue Oct 1 22:22:16 2024, MaxMem= 4294967296 cpu: 2.9 elap: 0.2 + (Enter /gpfs1/apps/software/Gaussian16/AVX/g16/l502.exe) + Keep R1 ints in memory in canonical form, NReq=3439276. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 630 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Two-electron integral symmetry not used. + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + NGot= 4294967296 LenX= 4294764608 LenY= 4294762942 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + + Cycle 1 Pass 1 IDiag 1: + E= -243.594817626320 + DIIS: error= 2.68D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -243.594817626320 IErMin= 1 ErrMin= 2.68D-03 + ErrMax= 2.68D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.53D-04 BMatP= 2.53D-04 + IDIUse=3 WtCom= 9.73D-01 WtEn= 2.68D-02 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.868 Goal= None Shift= 0.000 + GapD= 0.868 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. + RMSDP=7.26D-04 MaxDP=4.72D-03 OVMax= 0.00D+00 + + Cycle 2 Pass 1 IDiag 1: + E= -243.595245515597 Delta-E= -0.000427889277 Rises=F Damp=F + DIIS: error= 6.03D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -243.595245515597 IErMin= 2 ErrMin= 6.03D-04 + ErrMax= 6.03D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.10D-05 BMatP= 2.53D-04 + IDIUse=3 WtCom= 9.94D-01 WtEn= 6.03D-03 + Coeff-Com: -0.238D+00 0.124D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.236D+00 0.124D+01 + Gap= 0.502 Goal= None Shift= 0.000 + RMSDP=3.15D-04 MaxDP=3.03D-03 DE=-4.28D-04 OVMax= 0.00D+00 + + Cycle 3 Pass 1 IDiag 1: + E= -243.595303120522 Delta-E= -0.000057604925 Rises=F Damp=F + DIIS: error= 4.56D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -243.595303120522 IErMin= 3 ErrMin= 4.56D-04 + ErrMax= 4.56D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.14D-06 BMatP= 2.10D-05 + IDIUse=3 WtCom= 9.95D-01 WtEn= 4.56D-03 + Coeff-Com: -0.274D-02-0.129D+00 0.113D+01 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.273D-02-0.129D+00 0.113D+01 + Gap= 0.502 Goal= None Shift= 0.000 + RMSDP=1.22D-04 MaxDP=2.11D-03 DE=-5.76D-05 OVMax= 0.00D+00 + + Cycle 4 Pass 1 IDiag 1: + E= -243.595313177354 Delta-E= -0.000010056831 Rises=F Damp=F + DIIS: error= 1.79D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -243.595313177354 IErMin= 4 ErrMin= 1.79D-04 + ErrMax= 1.79D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-06 BMatP= 2.14D-06 + IDIUse=3 WtCom= 9.98D-01 WtEn= 1.79D-03 + Coeff-Com: 0.647D-01-0.347D+00 0.224D+00 0.106D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.646D-01-0.346D+00 0.223D+00 0.106D+01 + Gap= 0.502 Goal= None Shift= 0.000 + RMSDP=8.64D-05 MaxDP=8.82D-04 DE=-1.01D-05 OVMax= 0.00D+00 + + Cycle 5 Pass 1 IDiag 1: + E= -243.595317298616 Delta-E= -0.000004121262 Rises=F Damp=F + DIIS: error= 9.77D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -243.595317298616 IErMin= 5 ErrMin= 9.77D-05 + ErrMax= 9.77D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.80D-07 BMatP= 1.20D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.794D-02 0.847D-01-0.205D+00-0.561D+00 0.169D+01 + Coeff: -0.794D-02 0.847D-01-0.205D+00-0.561D+00 0.169D+01 + Gap= 0.502 Goal= None Shift= 0.000 + RMSDP=6.28D-05 MaxDP=8.77D-04 DE=-4.12D-06 OVMax= 0.00D+00 + + Cycle 6 Pass 1 IDiag 1: + E= -243.595318394657 Delta-E= -0.000001096042 Rises=F Damp=F + DIIS: error= 3.35D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -243.595318394657 IErMin= 6 ErrMin= 3.35D-05 + ErrMax= 3.35D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-08 BMatP= 1.80D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.526D-02 0.337D-01-0.322D-01-0.188D+00 0.258D+00 0.934D+00 + Coeff: -0.526D-02 0.337D-01-0.322D-01-0.188D+00 0.258D+00 0.934D+00 + Gap= 0.502 Goal= None Shift= 0.000 + RMSDP=9.64D-06 MaxDP=1.16D-04 DE=-1.10D-06 OVMax= 0.00D+00 + + Cycle 7 Pass 1 IDiag 1: + E= -243.595318433958 Delta-E= -0.000000039301 Rises=F Damp=F + DIIS: error= 5.96D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -243.595318433958 IErMin= 7 ErrMin= 5.96D-06 + ErrMax= 5.96D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.62D-09 BMatP= 1.14D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.219D-02-0.193D-01 0.426D-01 0.110D+00-0.317D+00 0.120D-01 + Coeff-Com: 0.117D+01 + Coeff: 0.219D-02-0.193D-01 0.426D-01 0.110D+00-0.317D+00 0.120D-01 + Coeff: 0.117D+01 + Gap= 0.502 Goal= None Shift= 0.000 + RMSDP=3.19D-06 MaxDP=3.50D-05 DE=-3.93D-08 OVMax= 0.00D+00 + + Cycle 8 Pass 1 IDiag 1: + E= -243.595318438329 Delta-E= -0.000000004371 Rises=F Damp=F + DIIS: error= 1.07D-06 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -243.595318438329 IErMin= 8 ErrMin= 1.07D-06 + ErrMax= 1.07D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.64D-11 BMatP= 1.62D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.341D-04 0.102D-02-0.499D-02-0.686D-02 0.283D-01-0.184D-01 + Coeff-Com: -0.270D+00 0.127D+01 + Coeff: -0.341D-04 0.102D-02-0.499D-02-0.686D-02 0.283D-01-0.184D-01 + Coeff: -0.270D+00 0.127D+01 + Gap= 0.502 Goal= None Shift= 0.000 + RMSDP=8.70D-07 MaxDP=8.17D-06 DE=-4.37D-09 OVMax= 0.00D+00 + + Cycle 9 Pass 1 IDiag 1: + E= -243.595318438573 Delta-E= -0.000000000244 Rises=F Damp=F + DIIS: error= 6.78D-07 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -243.595318438573 IErMin= 9 ErrMin= 6.78D-07 + ErrMax= 6.78D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.09D-12 BMatP= 8.64D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.288D-03 0.265D-02-0.615D-02-0.148D-01 0.456D-01 0.483D-02 + Coeff-Com: -0.198D+00 0.199D+00 0.967D+00 + Coeff: -0.288D-03 0.265D-02-0.615D-02-0.148D-01 0.456D-01 0.483D-02 + Coeff: -0.198D+00 0.199D+00 0.967D+00 + Gap= 0.502 Goal= None Shift= 0.000 + RMSDP=2.51D-07 MaxDP=2.79D-06 DE=-2.44D-10 OVMax= 0.00D+00 + + Cycle 10 Pass 1 IDiag 1: + E= -243.595318438596 Delta-E= -0.000000000023 Rises=F Damp=F + DIIS: error= 1.17D-07 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -243.595318438596 IErMin=10 ErrMin= 1.17D-07 + ErrMax= 1.17D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.58D-13 BMatP= 9.09D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.860D-04-0.816D-03 0.191D-02 0.494D-02-0.148D-01-0.885D-03 + Coeff-Com: 0.713D-01-0.139D+00-0.198D+00 0.128D+01 + Coeff: 0.860D-04-0.816D-03 0.191D-02 0.494D-02-0.148D-01-0.885D-03 + Coeff: 0.713D-01-0.139D+00-0.198D+00 0.128D+01 + Gap= 0.502 Goal= None Shift= 0.000 + RMSDP=4.25D-08 MaxDP=4.85D-07 DE=-2.29D-11 OVMax= 0.00D+00 + + Cycle 11 Pass 1 IDiag 1: + E= -243.595318438597 Delta-E= -0.000000000001 Rises=F Damp=F + DIIS: error= 2.03D-08 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -243.595318438597 IErMin=11 ErrMin= 2.03D-08 + ErrMax= 2.03D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.87D-14 BMatP= 3.58D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.207D-04 0.201D-03-0.497D-03-0.117D-02 0.372D-02-0.289D-03 + Coeff-Com: -0.172D-01 0.391D-01 0.552D-01-0.540D+00 0.146D+01 + Coeff: -0.207D-04 0.201D-03-0.497D-03-0.117D-02 0.372D-02-0.289D-03 + Coeff: -0.172D-01 0.391D-01 0.552D-01-0.540D+00 0.146D+01 + Gap= 0.502 Goal= None Shift= 0.000 + RMSDP=1.08D-08 MaxDP=1.33D-07 DE=-1.14D-12 OVMax= 0.00D+00 + + Cycle 12 Pass 1 IDiag 1: + E= -243.595318438597 Delta-E= 0.000000000000 Rises=F Damp=F + DIIS: error= 3.15D-09 at cycle 12 NSaved= 12. + NSaved=12 IEnMin=11 EnMin= -243.595318438597 IErMin=12 ErrMin= 3.15D-09 + ErrMax= 3.15D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.94D-16 BMatP= 1.87D-14 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.197D-05-0.193D-04 0.496D-04 0.116D-03-0.369D-03 0.245D-04 + Coeff-Com: 0.182D-02-0.516D-02-0.427D-02 0.816D-01-0.359D+00 0.128D+01 + Coeff: 0.197D-05-0.193D-04 0.496D-04 0.116D-03-0.369D-03 0.245D-04 + Coeff: 0.182D-02-0.516D-02-0.427D-02 0.816D-01-0.359D+00 0.128D+01 + Gap= 0.502 Goal= None Shift= 0.000 + RMSDP=1.58D-09 MaxDP=1.87D-08 DE= 4.55D-13 OVMax= 0.00D+00 + + SCF Done: E(RHF) = -243.595318439 A.U. after 12 cycles + NFock= 12 Conv=0.16D-08 -V/T= 2.0110 + KE= 2.409523849382D+02 PE=-9.661762645808D+02 EE= 2.827052552003D+02 + Leave Link 502 at Tue Oct 1 22:22:17 2024, MaxMem= 4294967296 cpu: 1.6 elap: 0.1 + (Enter /gpfs1/apps/software/Gaussian16/AVX/g16/l801.exe) + Windowed orbitals will be sorted by symmetry type. + Range of M.O.s used for correlation: 7 35 + NBasis= 35 NAE= 21 NBE= 21 NFC= 6 NFV= 0 + NROrb= 29 NOA= 15 NOB= 15 NVA= 14 NVB= 14 + MOs do not have abelian symmetry and doing EOM, so symmetry turned off. + Leave Link 801 at Tue Oct 1 22:22:17 2024, MaxMem= 4294967296 cpu: 0.6 elap: 0.0 + (Enter /gpfs1/apps/software/Gaussian16/AVX/g16/l804.exe) + Closed-shell transformation, MDV= 4294967296 ITran=4 ISComp=1. + Semi-Direct transformation. + ModeAB= 2 MOrb= 15 LenV= 4294822077 + LASXX= 100380 LTotXX= 100380 LenRXX= 100380 + LTotAB= 118350 MaxLAS= 274050 LenRXY= 274050 + NonZer= 285795 LenScr= 786432 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 1160862 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 16 + JobTyp=0 Pass 1: I= 1 to 15. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Begin second half transformation for I= 10. + Begin second half transformation for I= 10. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.2067196542D-01 E2= -0.3971600554D-01 + alpha-beta T2 = 0.1470302824D+00 E2= -0.2935738332D+00 + beta-beta T2 = 0.2067196542D-01 E2= -0.3971600554D-01 + ANorm= 0.1090125779D+01 + E2 = -0.3730058442D+00 EUMP2 = -0.24396832428283D+03 + Reading number of states per Irrep for EOM-CCSD + List of states: + Singlets 2 + Triplets 0 + Recovering and transforming amplitudes from chk file. + Old Z-amplitudes found on chk file. + B after Tr= -0.000000 0.006454 0.000001 + Rot= 1.000000 0.000000 -0.000004 0.000000 Ang= 0.00 deg. + Alpha occ Sing. vals= 1.010390D+00 1.008173D+00 1.002818D+00 1.000973D+00 1.000772D+00 1.000435D+00 1.000180D+00 1.000152D+00 1.000082D+00 1.000076D+00 + Alpha occ Sing. vals= 9.998501D-01 9.998100D-01 9.991000D-01 9.976564D-01 9.973651D-01 9.971832D-01 9.964787D-01 9.960033D-01 9.953518D-01 9.933390D-01 + Alpha occ Sing. vals= 9.890699D-01 + Alpha occ NOrbO= 21 NOrbN= 21 NSVal= 21 ThrEig= 0.900000. + TrMax= 9.999999D-01 PrMax= 1.000000D+00 Trace(Pr)= 1.500000D+01 + B after Tr= -0.000000 0.006454 0.000001 + Rot= 1.000000 0.000000 -0.000004 0.000000 Ang= 0.00 deg. + Alpha virt Sing. vals= 1.026339D+00 1.018274D+00 1.017878D+00 1.013115D+00 1.008055D+00 1.007269D+00 1.006375D+00 1.006118D+00 1.005381D+00 1.003883D+00 + Alpha virt Sing. vals= 1.003814D+00 1.001398D+00 9.942065D-01 9.934557D-01 + Alpha virt NOrbO= 14 NOrbN= 14 NSVal= 14 ThrEig= 0.900000. + TrMax= 1.000000D+00 PrMax= 1.000000D+00 Trace(Pr)= 1.400000D+01 + SameBS: scalars match. + SameBS: integer vectors match. + SameBS: real vectors do not match. + Recover EOM right eigenvectors from chk file. + Ignore left eigenvectors on chk file -- will use converged right evecs as guess. + Leave Link 804 at Tue Oct 1 22:22:18 2024, MaxMem= 4294967296 cpu: 19.9 elap: 1.3 + (Enter /gpfs1/apps/software/Gaussian16/AVX/g16/l913.exe) + CIDS: MDV= 4294967296. + Frozen-core window: NFC= 6 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Amplitudes recovered. + Z-Amplitudes recovered. + Using DD4RQ for all iterations. + Keep R2 and R3 ints in memory in canonical form, NReq=3641088. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 630 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Two-electron integral symmetry not used. + CIDS: In Core Option IDoMem= 1. + Coupled Cluster theory with single and double substitutions + =========================================================== + Iterations= 50 Convergence= 0.100D-07 + Produce multiple copies of IABC intergrals + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Maximum subspace dimension= 5 + A-vector RMS= 1.0488850D-03 Max= 5.6729347D-03 conv= 1.00D-06. + RLE energy= -0.4459811966 + DE(Corr)= -0.44490373 E(Corr)= -244.04022217 + NORM(A)= 0.11496050D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + A-vector RMS= 3.2061498D-04 Max= 1.1546929D-03 conv= 1.00D-06. + RLE energy= -0.4460900684 + DE(Corr)= -0.44603438 E(CORR)= -244.04135282 Delta=-1.13D-03 + NORM(A)= 0.11499751D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + A-vector RMS= 1.5253314D-04 Max= 8.7073449D-04 conv= 1.00D-06. + RLE energy= -0.4462058944 + DE(Corr)= -0.44614743 E(CORR)= -244.04146587 Delta=-1.13D-04 + NORM(A)= 0.11502696D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + A-vector RMS= 4.3987270D-05 Max= 2.8495331D-04 conv= 1.00D-06. + RLE energy= -0.4462917379 + DE(Corr)= -0.44623955 E(CORR)= -244.04155799 Delta=-9.21D-05 + NORM(A)= 0.11504633D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + A-vector RMS= 1.1758439D-05 Max= 1.1084347D-04 conv= 1.00D-06. + RLE energy= -0.4463210996 + DE(Corr)= -0.44630038 E(CORR)= -244.04161881 Delta=-6.08D-05 + NORM(A)= 0.11505358D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + A-vector RMS= 5.1440138D-06 Max= 2.2966957D-05 conv= 1.00D-06. + RLE energy= -0.4463234327 + DE(Corr)= -0.44631925 E(CORR)= -244.04163769 Delta=-1.89D-05 + NORM(A)= 0.11505519D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + A-vector RMS= 1.6363737D-06 Max= 8.1756454D-06 conv= 1.00D-06. + RLE energy= -0.4463261756 + DE(Corr)= -0.44632489 E(CORR)= -244.04164333 Delta=-5.64D-06 + NORM(A)= 0.11505575D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + A-vector RMS= 5.9334864D-07 Max= 2.2899053D-06 conv= 1.00D-06. + RLE energy= -0.4463265509 + DE(Corr)= -0.44632618 E(CORR)= -244.04164462 Delta=-1.30D-06 + NORM(A)= 0.11505586D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + A-vector RMS= 3.3621178D-07 Max= 1.1711417D-06 conv= 1.00D-06. + RLE energy= -0.4463265015 + DE(Corr)= -0.44632649 E(CORR)= -244.04164493 Delta=-3.07D-07 + NORM(A)= 0.11505588D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + A-vector RMS= 1.1308923D-07 Max= 4.9160842D-07 conv= 1.00D-06. + RLE energy= -0.4463265801 + DE(Corr)= -0.44632657 E(CORR)= -244.04164500 Delta=-7.27D-08 + NORM(A)= 0.11505589D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + A-vector RMS= 4.6806950D-08 Max= 2.3355455D-07 conv= 1.00D-06. + RLE energy= -0.4463265978 + DE(Corr)= -0.44632659 E(CORR)= -244.04164503 Delta=-2.16D-08 + NORM(A)= 0.11505590D+01 + Iteration Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + A-vector RMS= 1.9944404D-08 Max= 1.5469785D-07 conv= 1.00D-06. + RLE energy= -0.4463266200 + DE(Corr)= -0.44632661 E(CORR)= -244.04164505 Delta=-2.32D-08 + NORM(A)= 0.11505590D+01 + Iteration Nr. 13 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + A-vector RMS= 1.0275226D-08 Max= 6.4094606D-08 conv= 1.00D-06. + RLE energy= -0.4463266304 + DE(Corr)= -0.44632662 E(CORR)= -244.04164506 Delta=-1.34D-08 + NORM(A)= 0.11505590D+01 + Iteration Nr. 14 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + A-vector RMS= 5.1346829D-09 Max= 2.6138484D-08 conv= 1.00D-06. + RLE energy= -0.4463266362 + DE(Corr)= -0.44632663 E(CORR)= -244.04164507 Delta=-9.00D-09 + NORM(A)= 0.11505591D+01 + CI/CC converged in 14 iterations to DelEn=-9.00D-09 Conv= 1.00D-08 ErrA1= 5.13D-09 Conv= 1.00D-06 + Wavefunction amplitudes converged. E(Corr)= -244.04164507 + Dominant configurations: + *********************** + Spin Case I J A B Value + ABAB 20 20 23 23 -0.151438D+00 + ABAB 20 21 22 23 -0.103110D+00 + ABAB 21 20 23 22 -0.103110D+00 + ABAB 21 21 22 22 -0.189175D+00 + Largest amplitude= 1.89D-01 + + Z-amplitude iterations + + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Restarting extrapolation. + Maximum subspace dimension= 5 + A-vector RMS= 8.8834100D-04 Max= 4.4745276D-03 conv= 1.00D-06. + RLE energy= -0.4251570250 + DE(Z)= -0.42449207 E(Z)= -244.01981050 Delta= 2.18D-02 + NORM(A)= 0.11380103D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + A-vector RMS= 2.6009627D-04 Max= 1.1521927D-03 conv= 1.00D-06. + RLE energy= -0.4255359118 + DE(Z)= -0.42540950 E(Z)= -244.02072794 Delta=-9.17D-04 + NORM(A)= 0.11386548D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + A-vector RMS= 1.4251535D-04 Max= 7.8942739D-04 conv= 1.00D-06. + RLE energy= -0.4256122489 + DE(Z)= -0.42554006 E(Z)= -244.02085850 Delta=-1.31D-04 + NORM(A)= 0.11390059D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + A-vector RMS= 3.8340488D-05 Max= 2.7910600D-04 conv= 1.00D-06. + RLE energy= -0.4256535720 + DE(Z)= -0.42562177 E(Z)= -244.02094020 Delta=-8.17D-05 + NORM(A)= 0.11392043D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + A-vector RMS= 1.0384385D-05 Max= 1.0619722D-04 conv= 1.00D-06. + RLE energy= -0.4256778609 + DE(Z)= -0.42566332 E(Z)= -244.02098175 Delta=-4.16D-05 + NORM(A)= 0.11392777D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + A-vector RMS= 4.9519291D-06 Max= 1.8772999D-05 conv= 1.00D-06. + RLE energy= -0.4256757022 + DE(Z)= -0.42567393 E(Z)= -244.02099236 Delta=-1.06D-05 + NORM(A)= 0.11392915D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + A-vector RMS= 1.3856818D-06 Max= 6.7466821D-06 conv= 1.00D-06. + RLE energy= -0.4256777950 + DE(Z)= -0.42567733 E(Z)= -244.02099577 Delta=-3.40D-06 + NORM(A)= 0.11392956D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + A-vector RMS= 5.2104362D-07 Max= 1.9372239D-06 conv= 1.00D-06. + RLE energy= -0.4256778494 + DE(Z)= -0.42567765 E(Z)= -244.02099609 Delta=-3.26D-07 + NORM(A)= 0.11392962D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + A-vector RMS= 2.7314997D-07 Max= 8.9469216D-07 conv= 1.00D-06. + RLE energy= -0.4256777718 + DE(Z)= -0.42567779 E(Z)= -244.02099623 Delta=-1.36D-07 + NORM(A)= 0.11392962D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + A-vector RMS= 9.5703206D-08 Max= 4.8802668D-07 conv= 1.00D-06. + RLE energy= -0.4256778216 + DE(Z)= -0.42567781 E(Z)= -244.02099625 Delta=-1.78D-08 + NORM(A)= 0.11392963D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + A-vector RMS= 3.9928117D-08 Max= 2.2360994D-07 conv= 1.00D-06. + RLE energy= -0.4256778207 + DE(Z)= -0.42567782 E(Z)= -244.02099625 Delta=-8.29D-09 + NORM(A)= 0.11392964D+01 + CI/CC converged in 11 iterations to DelEn=-8.29D-09 Conv= 1.00D-08 ErrA1= 3.99D-08 Conv= 1.00D-06 + Z-amplitudes converged. + + ====================================== + + EOM-CCSD + + ====================================== + + Processing Closed Shell Singlets + + ***************************************************** + Starting Irrep 1 + Dimension of the space: + Singles AA= 210, Singles BB= 210, Doubles AA= 9555, + Doubles AB= 44100, Doubles BB= 9555, Total= 44310 + EnOnly = F DoTwo = F, DoSame = F, DoRgt = T, DoLft = F, DoTrip = F, + MSek = 2, InMSek = 2, MConv = 2, MaxMI = 40, Conv = 1.00D-06 + + Right Eigenvector. + + Vector Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Vector Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 2, NOld= 0, NNew= 2 + Right eigenvalues (eV) at iteration 1 + Root 1 = 4.308460967067 + Root 2 = 5.547594945656 + Norms of the Right Residuals + Root I= 1 Norm= 1.77D-02 Max= 8.39D-03 + Root I= 2 Norm= 1.03D-02 Max= 2.51D-03 + New vectors created: 2 + + Right Eigenvector. + + Vector Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Vector Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 4, NOld= 2, NNew= 2 + Right eigenvalues (eV) at iteration 2 + Root 1 = 4.318874520333 + Root 2 = 5.575415539782 + Norms of the Right Residuals + Root I= 1 Norm= 8.86D-03 Max= 1.61D-03 + Root I= 2 Norm= 4.51D-03 Max= 9.65D-04 + New vectors created: 2 + + Right Eigenvector. + + Vector Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Vector Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 6, NOld= 4, NNew= 2 + Right eigenvalues (eV) at iteration 3 + Root 1 = 4.314415350762 + Root 2 = 5.562607279432 + Norms of the Right Residuals + Root I= 1 Norm= 3.27D-03 Max= 5.80D-04 + Root I= 2 Norm= 2.20D-03 Max= 4.05D-04 + New vectors created: 2 + + Right Eigenvector. + + Vector Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Vector Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 8, NOld= 6, NNew= 2 + Right eigenvalues (eV) at iteration 4 + Root 1 = 4.316342841211 + Root 2 = 5.565829650572 + Norms of the Right Residuals + Root I= 1 Norm= 1.45D-03 Max= 3.27D-04 + Root I= 2 Norm= 8.88D-04 Max= 1.55D-04 + New vectors created: 2 + + Right Eigenvector. + + Vector Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Vector Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 10, NOld= 8, NNew= 2 + Right eigenvalues (eV) at iteration 5 + Root 1 = 4.315812469330 + Root 2 = 5.565022673456 + Norms of the Right Residuals + Root I= 1 Norm= 6.44D-04 Max= 8.37D-05 + Root I= 2 Norm= 3.93D-04 Max= 6.23D-05 + New vectors created: 2 + + Right Eigenvector. + + Vector Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Vector Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 12, NOld= 10, NNew= 2 + Right eigenvalues (eV) at iteration 6 + Root 1 = 4.316347539141 + Root 2 = 5.565189269105 + Norms of the Right Residuals + Root I= 1 Norm= 2.55D-04 Max= 2.37D-05 + Root I= 2 Norm= 1.65D-04 Max= 2.80D-05 + New vectors created: 2 + + Right Eigenvector. + + Vector Nr. 13 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Vector Nr. 14 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 14, NOld= 12, NNew= 2 + Right eigenvalues (eV) at iteration 7 + Root 1 = 4.316528419149 + Root 2 = 5.565099536183 + Norms of the Right Residuals + Root I= 1 Norm= 8.68D-05 Max= 1.07D-05 + Root I= 2 Norm= 8.34D-05 Max= 1.40D-05 + New vectors created: 2 + + Right Eigenvector. + + Vector Nr. 15 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Vector Nr. 16 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 16, NOld= 14, NNew= 2 + Right eigenvalues (eV) at iteration 8 + Root 1 = 4.316575611838 + Root 2 = 5.565140499816 + Norms of the Right Residuals + Root I= 1 Norm= 3.49D-05 Max= 3.71D-06 + Root I= 2 Norm= 3.22D-05 Max= 3.52D-06 + New vectors created: 2 + + Right Eigenvector. + + Vector Nr. 17 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Vector Nr. 18 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 18, NOld= 16, NNew= 2 + Right eigenvalues (eV) at iteration 9 + Root 1 = 4.316594072822 + Root 2 = 5.565133564497 + Norms of the Right Residuals + Root I= 1 Norm= 1.34D-05 Max= 1.87D-06 + Root I= 2 Norm= 1.30D-05 Max= 2.05D-06 + New vectors created: 2 + + Right Eigenvector. + + Vector Nr. 19 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Vector Nr. 20 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 20, NOld= 18, NNew= 2 + Right eigenvalues (eV) at iteration 10 + Root 1 = 4.316601548093 + Root 2 = 5.565135585218 + Norms of the Right Residuals + Root I= 1 Norm= 5.68D-06 Max= 9.50D-07 + Root I= 2 Norm= 7.84D-06 Max= 9.94D-07 + New vectors created: 2 + + Right Eigenvector. + + Vector Nr. 21 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Vector Nr. 22 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 22, NOld= 20, NNew= 2 + Right eigenvalues (eV) at iteration 11 + Root 1 = 4.316603708644 + Root 2 = 5.565134368123 + Norms of the Right Residuals + Root I= 1 Norm= 2.29D-06 Max= 4.59D-07 + Root I= 2 Norm= 3.25D-06 Max= 4.34D-07 + New vectors created: 2 + + Right Eigenvector. + + Vector Nr. 23 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Vector Nr. 24 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 24, NOld= 22, NNew= 2 + Right eigenvalues (eV) at iteration 12 + Root 1 = 4.316603421454 + Root 2 = 5.565134196132 + Norms of the Right Residuals + Root I= 1 Norm= 1.06D-06 Max= 1.81D-07 + Root I= 2 Norm= 1.58D-06 Max= 3.65D-07 + New vectors created: 2 + + Right Eigenvector. + + Vector Nr. 25 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Vector Nr. 26 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 26, NOld= 24, NNew= 2 + Right eigenvalues (eV) at iteration 13 + Root 1 = 4.316603064820 + Root 2 = 5.565134190849 + Norms of the Right Residuals + Root I= 1 Norm= 4.97D-07 Max= 6.77D-08 + Root I= 2 Norm= 1.74D-06 Max= 3.65D-07 + New vectors created: 2 + + Right Eigenvector. + + Vector Nr. 27 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Vector Nr. 28 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 28, NOld= 26, NNew= 2 + Right eigenvalues (eV) at iteration 14 + Root 1 = 4.316602684705 + Root 2 = 5.565134633342 + Norms of the Right Residuals + Root I= 1 Norm= 2.58D-07 Max= 3.84D-08 + Root I= 2 Norm= 4.11D-06 Max= 4.09D-07 + New vectors created: 2 + + Right Eigenvector. + + Vector Nr. 29 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Vector Nr. 30 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 30, NOld= 28, NNew= 2 + Right eigenvalues (eV) at iteration 15 + Root 1 = 4.316602588602 + Root 2 = 5.565134723399 + Norms of the Right Residuals + Root I= 1 Norm= 1.08D-07 Max= 1.16D-08 + Root I= 2 Norm= 1.09D-05 Max= 1.24D-06 + New vectors created: 1 + + Right Eigenvector. + + Vector Nr. 31 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 31, NOld= 30, NNew= 1 + Right eigenvalues (eV) at iteration 16 + Root 1 = 4.316602589871 + Root 2 = 5.565133311263 + Norms of the Right Residuals + Root I= 1 Norm= 8.81D-08 Max= 1.07D-08 + Root I= 2 Norm= 2.71D-05 Max= 2.78D-06 + New vectors created: 1 + + Right Eigenvector. + + Vector Nr. 32 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 32, NOld= 31, NNew= 1 + Right eigenvalues (eV) at iteration 17 + Root 1 = 4.316602590320 + Root 2 = 5.565132875274 + Norms of the Right Residuals + Root I= 1 Norm= 8.45D-08 Max= 1.10D-08 + Root I= 2 Norm= 5.54D-05 Max= 4.48D-06 + New vectors created: 1 + + Right Eigenvector. + + Vector Nr. 33 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 33, NOld= 32, NNew= 1 + Right eigenvalues (eV) at iteration 18 + Root 1 = 4.316602590331 + Root 2 = 5.565126454214 + Norms of the Right Residuals + Root I= 1 Norm= 8.42D-08 Max= 1.09D-08 + Root I= 2 Norm= 5.07D-05 Max= 3.94D-06 + New vectors created: 1 + + Right Eigenvector. + + Vector Nr. 34 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 34, NOld= 33, NNew= 1 + Right eigenvalues (eV) at iteration 19 + Root 1 = 4.316602590381 + Root 2 = 5.565135525606 + Norms of the Right Residuals + Root I= 1 Norm= 8.42D-08 Max= 1.10D-08 + Root I= 2 Norm= 2.14D-05 Max= 1.97D-06 + New vectors created: 1 + + Right Eigenvector. + + Vector Nr. 35 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 35, NOld= 34, NNew= 1 + Right eigenvalues (eV) at iteration 20 + Root 1 = 4.316602590383 + Root 2 = 5.565134431870 + Norms of the Right Residuals + Root I= 1 Norm= 8.42D-08 Max= 1.10D-08 + Root I= 2 Norm= 7.37D-06 Max= 4.75D-07 + New vectors created: 1 + + Right Eigenvector. + + Vector Nr. 36 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 36, NOld= 35, NNew= 1 + Right eigenvalues (eV) at iteration 21 + Root 1 = 4.316602590382 + Root 2 = 5.565134096986 + Norms of the Right Residuals + Root I= 1 Norm= 8.42D-08 Max= 1.10D-08 + Root I= 2 Norm= 2.50D-06 Max= 2.65D-07 + New vectors created: 1 + + Right Eigenvector. + + Vector Nr. 37 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 37, NOld= 36, NNew= 1 + Right eigenvalues (eV) at iteration 22 + Root 1 = 4.316602590383 + Root 2 = 5.565134003497 + Norms of the Right Residuals + Root I= 1 Norm= 8.42D-08 Max= 1.10D-08 + Root I= 2 Norm= 8.69D-07 Max= 1.85D-07 + New vectors created: 1 + + Right Eigenvector. + + Vector Nr. 38 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 38, NOld= 37, NNew= 1 + Right eigenvalues (eV) at iteration 23 + Root 1 = 4.316602590382 + Root 2 = 5.565133982869 + Norms of the Right Residuals + Root I= 1 Norm= 8.42D-08 Max= 1.10D-08 + Root I= 2 Norm= 4.26D-07 Max= 1.17D-07 + New vectors created: 1 + + Right Eigenvector. + + Vector Nr. 39 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 39, NOld= 38, NNew= 1 + Right eigenvalues (eV) at iteration 24 + Root 1 = 4.316602590363 + Root 2 = 5.565133951677 + Norms of the Right Residuals + Root I= 1 Norm= 8.42D-08 Max= 1.10D-08 + Root I= 2 Norm= 2.70D-07 Max= 5.58D-08 + New vectors created: 0 + DoRgt = F, DoLft = T + + Left Eigenvector. + + Vector Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Vector Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 2, NOld= 0, NNew= 2 + Left eigenvalues (eV) at iteration 1 + Root 1 = 4.302520945085 + Root 2 = 5.116607978488 + Norms of the Left Residuals + Root I= 1 Norm= 5.49D-02 Max= 1.13D-02 + Root I= 2 Norm= 8.37D-02 Max= 2.65D-02 + New vectors created: 2 + + Left Eigenvector. + + Vector Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Vector Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 4, NOld= 2, NNew= 2 + Left eigenvalues (eV) at iteration 2 + Root 1 = 4.364086696108 + Root 2 = 5.585442657566 + Norms of the Left Residuals + Root I= 1 Norm= 1.73D-02 Max= 3.51D-03 + Root I= 2 Norm= 2.17D-02 Max= 1.94D-03 + New vectors created: 2 + + Left Eigenvector. + + Vector Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Vector Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 6, NOld= 4, NNew= 2 + Left eigenvalues (eV) at iteration 3 + Root 1 = 4.325318800419 + Root 2 = 5.566201206294 + Norms of the Left Residuals + Root I= 1 Norm= 6.80D-03 Max= 1.43D-03 + Root I= 2 Norm= 5.27D-03 Max= 7.12D-04 + New vectors created: 2 + + Left Eigenvector. + + Vector Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Vector Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 8, NOld= 6, NNew= 2 + Left eigenvalues (eV) at iteration 4 + Root 1 = 4.318266550992 + Root 2 = 5.565096261907 + Norms of the Left Residuals + Root I= 1 Norm= 3.10D-03 Max= 6.04D-04 + Root I= 2 Norm= 1.15D-03 Max= 9.83D-05 + New vectors created: 2 + + Left Eigenvector. + + Vector Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Vector Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 10, NOld= 8, NNew= 2 + Left eigenvalues (eV) at iteration 5 + Root 1 = 4.316664714236 + Root 2 = 5.565195076968 + Norms of the Left Residuals + Root I= 1 Norm= 1.28D-03 Max= 2.03D-04 + Root I= 2 Norm= 3.98D-04 Max= 5.65D-05 + New vectors created: 2 + + Left Eigenvector. + + Vector Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Vector Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 12, NOld= 10, NNew= 2 + Left eigenvalues (eV) at iteration 6 + Root 1 = 4.316447858740 + Root 2 = 5.565126513897 + Norms of the Left Residuals + Root I= 1 Norm= 5.35D-04 Max= 1.19D-04 + Root I= 2 Norm= 1.33D-04 Max= 1.37D-05 + New vectors created: 2 + + Left Eigenvector. + + Vector Nr. 13 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Vector Nr. 14 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 14, NOld= 12, NNew= 2 + Left eigenvalues (eV) at iteration 7 + Root 1 = 4.316448565984 + Root 2 = 5.565134803985 + Norms of the Left Residuals + Root I= 1 Norm= 2.38D-04 Max= 4.26D-05 + Root I= 2 Norm= 4.95D-05 Max= 8.65D-06 + New vectors created: 2 + + Left Eigenvector. + + Vector Nr. 15 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Vector Nr. 16 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 16, NOld= 14, NNew= 2 + Left eigenvalues (eV) at iteration 8 + Root 1 = 4.316533208509 + Root 2 = 5.565134676244 + Norms of the Left Residuals + Root I= 1 Norm= 9.82D-05 Max= 1.64D-05 + Root I= 2 Norm= 2.09D-05 Max= 3.03D-06 + New vectors created: 2 + + Left Eigenvector. + + Vector Nr. 17 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Vector Nr. 18 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 18, NOld= 16, NNew= 2 + Left eigenvalues (eV) at iteration 9 + Root 1 = 4.316570074886 + Root 2 = 5.565134311740 + Norms of the Left Residuals + Root I= 1 Norm= 4.18D-05 Max= 6.37D-06 + Root I= 2 Norm= 9.76D-06 Max= 1.65D-06 + New vectors created: 2 + + Left Eigenvector. + + Vector Nr. 19 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Vector Nr. 20 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 20, NOld= 18, NNew= 2 + Left eigenvalues (eV) at iteration 10 + Root 1 = 4.316586161880 + Root 2 = 5.565133715767 + Norms of the Left Residuals + Root I= 1 Norm= 1.87D-05 Max= 2.72D-06 + Root I= 2 Norm= 4.33D-06 Max= 5.08D-07 + New vectors created: 2 + + Left Eigenvector. + + Vector Nr. 21 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Vector Nr. 22 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 22, NOld= 20, NNew= 2 + Left eigenvalues (eV) at iteration 11 + Root 1 = 4.316597269839 + Root 2 = 5.565134234347 + Norms of the Left Residuals + Root I= 1 Norm= 8.54D-06 Max= 1.52D-06 + Root I= 2 Norm= 2.05D-06 Max= 2.36D-07 + New vectors created: 2 + + Left Eigenvector. + + Vector Nr. 23 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Vector Nr. 24 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 24, NOld= 22, NNew= 2 + Left eigenvalues (eV) at iteration 12 + Root 1 = 4.316602368620 + Root 2 = 5.565134122765 + Norms of the Left Residuals + Root I= 1 Norm= 3.49D-06 Max= 5.07D-07 + Root I= 2 Norm= 8.10D-07 Max= 8.40D-08 + New vectors created: 1 + + Left Eigenvector. + + Vector Nr. 25 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 25, NOld= 24, NNew= 1 + Left eigenvalues (eV) at iteration 13 + Root 1 = 4.316602370591 + Root 2 = 5.565134122765 + Norms of the Left Residuals + Root I= 1 Norm= 1.06D-06 Max= 1.04D-07 + Root I= 2 Norm= 8.10D-07 Max= 8.40D-08 + New vectors created: 1 + Final Eigenvalues for Irrep 1: + Root Hartree eV nm + 1 0.158632226373 4.316602590363 287.226332108590 + 2 0.204514909662 5.565133951677 222.787436918184 + + ============================================== + + EOM-CCSD transition properties + + ============================================== + Ground to excited state transition electric dipole moments (Au): + state X Y Z Dip. S. Osc. + 1 0.0000 -0.0000 0.2083 0.0473 0.0050 + 2 -0.0424 0.0000 -0.0000 0.0022 0.0003 + Excited to ground state transition electric dipole moments (Au): + state X Y Z Dip. S. Osc. + 1 0.0000 -0.0000 0.2272 0.0473 0.0050 + 2 -0.0526 0.0000 -0.0000 0.0022 0.0003 + Ground to excited state transition velocity dipole moments (Au): + state X Y Z Dip. S. Osc. + 1 0.0000 -0.0000 0.1008 0.0111 0.0468 + 2 -0.0002 0.0000 -0.0000 0.0000 0.0000 + Excited to ground state transition velocity dipole moments (Au): + state X Y Z Dip. S. Osc. + 1 0.0000 -0.0000 0.1104 0.0111 0.0468 + 2 -0.0055 0.0000 -0.0000 0.0000 0.0000 + Ground to excited state transition magnetic dipole moments (Au): + state X Y Z + 1 -1.0926 0.0000 0.0000 + 2 0.0000 -0.0021 0.0172 + Excited to ground state transition magnetic dipole moments (Au): + state X Y Z + 1 -1.1971 0.0000 0.0000 + 2 0.0000 -0.0023 0.0037 + 1/2[<0|del|b>* + (<0|rxdel|b>*)*] + Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) + state XX YY ZZ R(velocity) + 1 -0.0322 -0.0000 0.0144 -0.0059 + 2 -0.0002 -0.0000 -0.0002 -0.0001 + 1/2[<0|r|b>* + (<0|rxdel|b>*)*] + Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) + state XX YY ZZ R(length) + 1 -0.0154 -0.0000 0.0047 -0.0036 + 2 -0.0009 -0.0000 -0.0001 -0.0003 + 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) + state X Y Z Dip. S. Osc.(frdel) + 1 -0.0000 -0.0000 -0.0230 0.0230 0.0153 + 2 -0.0001 -0.0000 -0.0000 0.0001 0.0001 + + Excitation energies and oscillator strengths: + + ---------------------------------------------- + Excited State 1: Singlet-?Sym 4.3166 eV 287.23 nm f=0.0050 + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 19 1 22 1 -0.633047 + 19 1 24 1 -0.107858 + Beta Singles Amplitudes + I SymI A SymA Value + 19 1 22 1 -0.633047 + 19 1 24 1 -0.107858 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 19 1 21 1 22 1 22 1 0.192496 + 21 1 19 1 22 1 22 1 0.192496 + Left Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 19 1 22 1 -0.628322 + 19 1 24 1 -0.117225 + Beta Singles Amplitudes + I SymI A SymA Value + 19 1 22 1 -0.628322 + 19 1 24 1 -0.117225 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 19 1 21 1 22 1 22 1 0.193854 + 21 1 19 1 22 1 22 1 0.193854 + Total Energy, E(EOM-CCSD) = -243.883012844 + + ---------------------------------------------- + Excited State 2: Singlet-?Sym 5.5651 eV 222.79 nm f=0.0003 + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 20 1 22 1 -0.472402 + 21 1 23 1 0.447792 + Beta Singles Amplitudes + I SymI A SymA Value + 20 1 22 1 -0.472402 + 21 1 23 1 0.447792 + Left Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 20 1 22 1 -0.460110 + 21 1 23 1 0.433926 + Beta Singles Amplitudes + I SymI A SymA Value + 20 1 22 1 -0.460110 + 21 1 23 1 0.433926 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 17 1 20 1 22 1 22 1 0.105073 + 17 1 21 1 22 1 23 1 0.108794 + 17 1 21 1 23 1 22 1 0.104115 + 20 1 17 1 22 1 22 1 0.105073 + 20 1 21 1 22 1 24 1 -0.105411 + 20 1 21 1 24 1 22 1 -0.104311 + 21 1 17 1 22 1 23 1 0.104115 + 21 1 17 1 23 1 22 1 0.108794 + 21 1 20 1 22 1 24 1 -0.104311 + 21 1 20 1 24 1 22 1 -0.105411 + Ground to excited state transition densities written to RWF 633 + SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=2 NState= 2 LETran= 78. + + EOM-CCSD Z-AMPLITUDE ITERATIONS + + + State 1 of Irrep 1 + + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Restarting extrapolation. + Maximum subspace dimension= 5 + A-vector RMS= 4.0649155D-03 Max= 2.5372862D-02 conv= 1.00D-06. + RLE energy= -0.3217858190 + DE(Z)= -0.31967617 E(Z)= -243.91499461 Delta= 1.06D-01 + NORM(A)= 0.10964146D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + A-vector RMS= 3.4510683D-03 Max= 1.9877277D-02 conv= 1.00D-06. + RLE energy= -0.3425962217 + DE(Z)= -0.33736759 E(Z)= -243.93268603 Delta=-1.77D-02 + NORM(A)= 0.11156081D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + A-vector RMS= 8.9929005D-04 Max= 6.5420625D-03 conv= 1.00D-06. + RLE energy= -0.3452691970 + DE(Z)= -0.34210399 E(Z)= -243.93742242 Delta=-4.74D-03 + NORM(A)= 0.11205550D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + A-vector RMS= 2.8594829D-04 Max= 2.9530114D-03 conv= 1.00D-06. + RLE energy= -0.3455486554 + DE(Z)= -0.34514507 E(Z)= -243.94046351 Delta=-3.04D-03 + NORM(A)= 0.11229591D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + A-vector RMS= 1.4142379D-04 Max= 1.0988896D-03 conv= 1.00D-06. + RLE energy= -0.3455216941 + DE(Z)= -0.34550446 E(Z)= -243.94082290 Delta=-3.59D-04 + NORM(A)= 0.11231829D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + A-vector RMS= 3.1890603D-05 Max= 2.7890890D-04 conv= 1.00D-06. + RLE energy= -0.3454688255 + DE(Z)= -0.34550542 E(Z)= -243.94082386 Delta=-9.60D-07 + NORM(A)= 0.11231662D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + A-vector RMS= 1.4221781D-05 Max= 7.1042506D-05 conv= 1.00D-06. + RLE energy= -0.3454934003 + DE(Z)= -0.34549971 E(Z)= -243.94081815 Delta= 5.71D-06 + NORM(A)= 0.11231620D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + A-vector RMS= 6.1749982D-06 Max= 3.2122860D-05 conv= 1.00D-06. + RLE energy= -0.3454924022 + DE(Z)= -0.34549282 E(Z)= -243.94081126 Delta= 6.89D-06 + NORM(A)= 0.11231520D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + A-vector RMS= 1.7261358D-06 Max= 8.3271932D-06 conv= 1.00D-06. + RLE energy= -0.3454966699 + DE(Z)= -0.34549614 E(Z)= -243.94081458 Delta=-3.32D-06 + NORM(A)= 0.11231563D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + A-vector RMS= 5.3159464D-07 Max= 3.6792314D-06 conv= 1.00D-06. + RLE energy= -0.3454975047 + DE(Z)= -0.34549691 E(Z)= -243.94081535 Delta=-7.76D-07 + NORM(A)= 0.11231574D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + A-vector RMS= 2.5822068D-07 Max= 1.7154170D-06 conv= 1.00D-06. + RLE energy= -0.3454980667 + DE(Z)= -0.34549774 E(Z)= -243.94081618 Delta=-8.32D-07 + NORM(A)= 0.11231587D+01 + Iteration Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + A-vector RMS= 9.8451384D-08 Max= 9.8144056D-07 conv= 1.00D-06. + RLE energy= -0.3454981002 + DE(Z)= -0.34549799 E(Z)= -243.94081643 Delta=-2.48D-07 + NORM(A)= 0.11231592D+01 + Iteration Nr. 13 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + A-vector RMS= 2.8295104D-08 Max= 6.1220790D-07 conv= 1.00D-06. + RLE energy= -0.3454981240 + DE(Z)= -0.34549810 E(Z)= -243.94081654 Delta=-1.05D-07 + NORM(A)= 0.11231594D+01 + Iteration Nr. 14 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + A-vector RMS= 1.7673610D-08 Max= 1.9318946D-07 conv= 1.00D-06. + RLE energy= -0.3454981397 + DE(Z)= -0.34549813 E(Z)= -243.94081657 Delta=-3.19D-08 + NORM(A)= 0.11231595D+01 + Iteration Nr. 15 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + A-vector RMS= 1.3949028D-08 Max= 8.8515363D-08 conv= 1.00D-06. + RLE energy= -0.3454981340 + DE(Z)= -0.34549814 E(Z)= -243.94081657 Delta=-6.50D-09 + NORM(A)= 0.11231595D+01 + CI/CC converged in 15 iterations to DelEn=-6.50D-09 Conv= 1.00D-08 ErrA1= 1.39D-08 Conv= 1.00D-06 + Z-amplitudes converged. + Discarding MO integrals. + Leave Link 913 at Tue Oct 1 22:23:00 2024, MaxMem= 4294967296 cpu: 629.3 elap: 41.5 + (Enter /gpfs1/apps/software/Gaussian16/AVX/g16/l1111.exe) + Unit 1 TFree= 418530 TCopy= 973373. + Selected functions: + Compute EOM-CCSD 2PDM. + Form Post-SCF non-separable gradient here. + IO1PDM= 0 IOW= 0 IO2PDM= 0. + MDV= 4294967296. + Frozen-core window: NFC= 6 NFV= 0. + Leave Link 1111 at Tue Oct 1 22:23:20 2024, MaxMem= 4294967296 cpu: 310.2 elap: 20.6 + (Enter /gpfs1/apps/software/Gaussian16/AVX/g16/l1002.exe) + Minotr: Closed shell wavefunction. + Computing CCSD/QCISD derivatives. + Using Z-Vector for PSCF gradient. + Skipping F1 and S1 gradient terms here. + IDoAtm=11111111111 + Frozen-core window. + Direct CPHF calculation. + Differentiating once with respect to electric field. + with respect to dipole field. + Differentiating once with respect to nuclear coordinates. + Requested convergence is 1.0D-10 RMS, and 1.0D-09 maximum. + NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F SortEE=F KeepMc=T. + Keep R1 ints in memory in canonical form, NReq=3441251. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 630 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Two-electron integral symmetry not used. + MDV= 4294967296 using IRadAn= 5. + Solving linear equations separately, MaxMat= 0. + There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. + LinEq1: Iter= 0 NonCon= 1 RMS=4.80D-02 Max=6.74D-01 NDo= 1 + AX will form 1 AO Fock derivatives at one time. + LinEq1: Iter= 1 NonCon= 1 RMS=1.04D-02 Max=9.17D-02 NDo= 1 + LinEq1: Iter= 2 NonCon= 1 RMS=1.87D-03 Max=1.14D-02 NDo= 1 + LinEq1: Iter= 3 NonCon= 1 RMS=8.96D-04 Max=1.06D-02 NDo= 1 + LinEq1: Iter= 4 NonCon= 1 RMS=1.26D-04 Max=1.07D-03 NDo= 1 + LinEq1: Iter= 5 NonCon= 1 RMS=2.37D-05 Max=1.41D-04 NDo= 1 + LinEq1: Iter= 6 NonCon= 1 RMS=1.12D-05 Max=1.32D-04 NDo= 1 + LinEq1: Iter= 7 NonCon= 1 RMS=1.47D-06 Max=9.71D-06 NDo= 1 + LinEq1: Iter= 8 NonCon= 1 RMS=2.53D-07 Max=1.72D-06 NDo= 1 + LinEq1: Iter= 9 NonCon= 1 RMS=3.52D-08 Max=2.13D-07 NDo= 1 + LinEq1: Iter= 10 NonCon= 1 RMS=2.84D-09 Max=1.57D-08 NDo= 1 + LinEq1: Iter= 11 NonCon= 1 RMS=4.01D-10 Max=2.01D-09 NDo= 1 + LinEq1: Iter= 12 NonCon= 1 RMS=1.41D-10 Max=1.27D-09 NDo= 1 + LinEq1: Iter= 13 NonCon= 0 RMS=2.74D-11 Max=1.13D-10 NDo= 1 + Linear equations converged to 1.000D-10 1.000D-09 after 13 iterations. + End of Minotr F.D. properties file 721 does not exist. + End of Minotr F.D. properties file 722 does not exist. + End of Minotr F.D. properties file 788 does not exist. + Leave Link 1002 at Tue Oct 1 22:23:22 2024, MaxMem= 4294967296 cpu: 3.1 elap: 0.4 + (Enter /gpfs1/apps/software/Gaussian16/AVX/g16/l701.exe) + ... and contract with generalized density number 7. + Compute integral first derivatives. + Leave Link 701 at Tue Oct 1 22:23:22 2024, MaxMem= 4294967296 cpu: 1.1 elap: 0.1 + (Enter /gpfs1/apps/software/Gaussian16/AVX/g16/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Tue Oct 1 22:23:23 2024, MaxMem= 4294967296 cpu: 0.5 elap: 0.0 + (Enter /gpfs1/apps/software/Gaussian16/AVX/g16/l703.exe) + Integral derivatives from FoFJK, PRISM(SPDF). + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Calling FoFJK, ICntrl= 10002127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl=10002127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 10002127 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Leave Link 703 at Tue Oct 1 22:23:23 2024, MaxMem= 4294967296 cpu: 1.5 elap: 0.1 + (Enter /gpfs1/apps/software/Gaussian16/AVX/g16/l716.exe) + Dipole =-3.33099905D-07-1.23581128D-01 1.22048205D-05 + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 7 0.000000932 -0.004692384 -0.000000019 + 2 6 -0.000625139 0.003502726 -0.000013368 + 3 6 -0.002272274 -0.000257581 0.000001417 + 4 6 -0.000001171 -0.000532263 -0.000000291 + 5 6 0.002273663 -0.000259164 -0.000001310 + 6 6 0.000624027 0.003503064 0.000013579 + 7 1 0.000615273 -0.000512337 0.000001303 + 8 1 0.000689711 0.000431785 0.000005585 + 9 1 -0.000000024 -0.001103423 0.000000185 + 10 1 -0.000689714 0.000431789 -0.000005657 + 11 1 -0.000615283 -0.000512213 -0.000001423 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.004692384 RMS 0.001369727 + Leave Link 716 at Tue Oct 1 22:23:24 2024, MaxMem= 4294967296 cpu: 0.5 elap: 0.0 + (Enter /gpfs1/apps/software/Gaussian16/AVX/g16/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.002030361 RMS 0.000768423 + Search for a local minimum. + Step number 3 out of a maximum of 57 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .76842D-03 SwitMx=.10000D-02 MixMth= 2 + Mixed Optimization -- En-DIIS/RFO-DIIS + Update second derivatives using D2CorX and points 1 2 3 + DE= -2.20D-03 DEPred=-1.91D-03 R= 1.15D+00 + TightC=F SS= 1.41D+00 RLast= 1.29D-01 DXNew= 8.4853D-01 3.8784D-01 + Trust test= 1.15D+00 RLast= 1.29D-01 DXMaxT set to 5.05D-01 + ITU= 1 1 0 + Use linear search instead of GDIIS. + Eigenvalues --- 0.02208 0.02224 0.02239 0.02245 0.02267 + Eigenvalues --- 0.02292 0.02297 0.02328 0.15620 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16076 0.22000 0.22524 + Eigenvalues --- 0.24594 0.35261 0.35320 0.35437 0.35517 + Eigenvalues --- 0.35950 0.43987 0.45989 0.47369 0.48138 + Eigenvalues --- 0.51447 0.54353 + RFO step: Lambda=-9.45333971D-05 EMin= 2.20822518D-02 + Quartic linear search produced a step of -0.03042. + Iteration 1 RMS(Cart)= 0.00314309 RMS(Int)= 0.00000750 + Iteration 2 RMS(Cart)= 0.00001027 RMS(Int)= 0.00000032 + Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000032 + ITry= 1 IFail=0 DXMaxC= 1.00D-02 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.69629 0.00203 -0.00106 0.00561 0.00455 2.70084 + R2 2.69629 0.00203 -0.00106 0.00561 0.00455 2.70084 + R3 2.63880 -0.00066 -0.00015 -0.00107 -0.00121 2.63759 + R4 2.09232 -0.00021 -0.00010 -0.00026 -0.00036 2.09196 + R5 2.75687 0.00002 -0.00078 0.00138 0.00060 2.75747 + R6 2.09242 -0.00040 -0.00042 -0.00043 -0.00085 2.09157 + R7 2.75685 0.00002 -0.00078 0.00138 0.00060 2.75745 + R8 2.08815 -0.00110 -0.00032 -0.00252 -0.00284 2.08532 + R9 2.63881 -0.00066 -0.00015 -0.00107 -0.00122 2.63760 + R10 2.09242 -0.00040 -0.00042 -0.00043 -0.00085 2.09157 + R11 2.09232 -0.00021 -0.00010 -0.00026 -0.00036 2.09196 + A1 2.20034 -0.00189 -0.00155 -0.00416 -0.00571 2.19463 + A2 2.03079 0.00108 0.00133 0.00290 0.00424 2.03503 + A3 2.06463 -0.00135 0.00004 -0.00707 -0.00704 2.05759 + A4 2.18776 0.00027 -0.00137 0.00417 0.00280 2.19056 + A5 2.11395 -0.00084 -0.00073 -0.00329 -0.00402 2.10994 + A6 2.05799 0.00116 0.00041 0.00596 0.00637 2.06436 + A7 2.11124 -0.00032 0.00032 -0.00267 -0.00235 2.10889 + A8 2.07654 0.00142 0.00034 0.00494 0.00527 2.08181 + A9 2.10332 -0.00071 -0.00017 -0.00247 -0.00264 2.10069 + A10 2.10332 -0.00071 -0.00017 -0.00247 -0.00264 2.10069 + A11 2.11396 -0.00084 -0.00073 -0.00329 -0.00402 2.10994 + A12 2.11124 -0.00032 0.00032 -0.00267 -0.00235 2.10889 + A13 2.05799 0.00116 0.00041 0.00596 0.00637 2.06436 + A14 2.03079 0.00108 0.00133 0.00290 0.00424 2.03502 + A15 2.06463 -0.00135 0.00004 -0.00707 -0.00704 2.05760 + A16 2.18777 0.00027 -0.00137 0.00417 0.00280 2.19057 + D1 0.00011 -0.00000 -0.00001 -0.00012 -0.00013 -0.00002 + D2 3.14149 0.00000 -0.00000 0.00010 0.00010 3.14159 + D3 0.00006 -0.00000 -0.00001 -0.00012 -0.00013 -0.00006 + D4 3.14144 0.00000 -0.00000 0.00010 0.00010 3.14154 + D5 -0.00018 0.00001 0.00001 0.00024 0.00025 0.00007 + D6 3.14140 0.00001 0.00001 0.00022 0.00023 -3.14155 + D7 -3.14154 0.00000 0.00001 0.00000 0.00001 -3.14153 + D8 0.00004 -0.00000 0.00001 -0.00002 -0.00001 0.00003 + D9 0.00009 -0.00000 -0.00001 -0.00013 -0.00013 -0.00005 + D10 -3.14150 -0.00000 -0.00001 -0.00012 -0.00013 3.14155 + D11 -3.14150 -0.00000 -0.00001 -0.00011 -0.00011 3.14157 + D12 0.00010 -0.00000 -0.00001 -0.00010 -0.00011 -0.00001 + D13 0.00010 -0.00000 -0.00001 -0.00013 -0.00013 -0.00003 + D14 -3.14147 -0.00000 -0.00001 -0.00011 -0.00011 -3.14158 + D15 -3.14149 -0.00000 -0.00001 -0.00013 -0.00014 3.14155 + D16 0.00012 -0.00000 -0.00001 -0.00011 -0.00012 0.00000 + D17 -0.00017 0.00001 0.00001 0.00024 0.00025 0.00008 + D18 -3.14152 0.00000 0.00001 -0.00000 0.00001 -3.14152 + D19 3.14140 0.00001 0.00001 0.00022 0.00023 -3.14155 + D20 0.00005 -0.00000 0.00001 -0.00002 -0.00001 0.00003 + Item Value Threshold Converged? + Maximum Force 0.002030 0.000450 NO + RMS Force 0.000768 0.000300 NO + Maximum Displacement 0.010050 0.001800 NO + RMS Displacement 0.003142 0.001200 NO + Predicted change in Energy=-4.934793D-05 + Lowest energy point so far. Saving SCF results. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Tue Oct 1 22:23:24 2024, MaxMem= 4294967296 cpu: 3.7 elap: 0.3 + (Enter /gpfs1/apps/software/Gaussian16/AVX/g16/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -0.000035 -1.379644 -0.000007 + 2 6 0 -1.272005 -0.727902 -0.000031 + 3 6 0 -1.259061 0.667788 0.000014 + 4 6 0 0.000036 1.405287 -0.000006 + 5 6 0 1.259089 0.667731 -0.000012 + 6 6 0 1.271972 -0.727965 0.000042 + 7 1 0 -2.179060 -1.362524 -0.000075 + 8 1 0 -2.228868 1.201178 0.000037 + 9 1 0 0.000062 2.508789 -0.000010 + 10 1 0 2.228921 1.201074 -0.000018 + 11 1 0 2.178996 -1.362629 0.000109 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 N 0.000000 + 2 C 1.429222 0.000000 + 3 C 2.403565 1.395750 0.000000 + 4 C 2.784931 2.483664 1.459189 0.000000 + 5 C 2.403567 2.890368 2.518150 1.459179 0.000000 + 6 C 1.429225 2.543977 2.890373 2.483664 1.395756 + 7 H 2.179093 1.107020 2.229028 3.522675 3.992844 + 8 H 3.410035 2.153355 1.106810 2.238229 3.528513 + 9 H 3.888433 3.477690 2.230398 1.103502 2.230391 + 10 H 3.410037 3.997179 3.528515 2.238221 1.106811 + 11 H 2.179098 3.508887 3.992848 3.522674 2.229034 + 6 7 8 9 10 + 6 C 0.000000 + 7 H 3.508887 0.000000 + 8 H 3.997183 2.564186 0.000000 + 9 H 3.477691 4.442481 2.584177 0.000000 + 10 H 2.153357 5.099248 4.457789 2.584169 0.000000 + 11 H 1.107019 4.358056 5.099252 4.442481 2.564190 + 11 + 11 H 0.000000 + Symmetry turned off by external request. + Stoichiometry C5H5N + Framework group C1[X(C5H5N)] + Deg. of freedom 27 + Full point group C1 NOp 1 + Rotational constants (GHZ): 5.8271883 5.2391660 2.7587773 + Leave Link 202 at Tue Oct 1 22:23:24 2024, MaxMem= 4294967296 cpu: 0.0 elap: 0.0 + (Enter /gpfs1/apps/software/Gaussian16/AVX/g16/l301.exe) + Standard basis: STO-3G (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + 35 basis functions, 105 primitive gaussians, 35 cartesian basis functions + 21 alpha electrons 21 beta electrons + nuclear repulsion energy 198.8435652910 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 1 integral format. + Two-electron integral symmetry is turned off. + Leave Link 301 at Tue Oct 1 22:23:24 2024, MaxMem= 4294967296 cpu: 0.6 elap: 0.0 + (Enter /gpfs1/apps/software/Gaussian16/AVX/g16/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 35 RedAO= T EigKep= 1.99D-01 NBF= 35 + NBsUse= 35 1.00D-06 EigRej= -1.00D+00 NBFU= 35 + Leave Link 302 at Tue Oct 1 22:23:24 2024, MaxMem= 4294967296 cpu: 1.4 elap: 0.1 + (Enter /gpfs1/apps/software/Gaussian16/AVX/g16/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Tue Oct 1 22:23:24 2024, MaxMem= 4294967296 cpu: 0.5 elap: 0.0 + (Enter /gpfs1/apps/software/Gaussian16/AVX/g16/l308.exe) + Leave Link 308 at Tue Oct 1 22:23:24 2024, MaxMem= 4294967296 cpu: 0.5 elap: 0.0 + (Enter /gpfs1/apps/software/Gaussian16/AVX/g16/l401.exe) + Initial guess from the checkpoint file: "Pyridine.chk" + B after Tr= 0.000000 -0.000582 0.000000 + Rot= 1.000000 0.000000 0.000010 -0.000000 Ang= 0.00 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Leave Link 401 at Tue Oct 1 22:23:24 2024, MaxMem= 4294967296 cpu: 1.2 elap: 0.1 + (Enter /gpfs1/apps/software/Gaussian16/AVX/g16/l502.exe) + Keep R1 ints in memory in canonical form, NReq=3439276. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 630 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Two-electron integral symmetry not used. + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + NGot= 4294967296 LenX= 4294764608 LenY= 4294762942 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + + Cycle 1 Pass 1 IDiag 1: + E= -243.595610744621 + DIIS: error= 3.64D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -243.595610744621 IErMin= 1 ErrMin= 3.64D-04 + ErrMax= 3.64D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.71D-06 BMatP= 5.71D-06 + IDIUse=3 WtCom= 9.96D-01 WtEn= 3.64D-03 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.867 Goal= None Shift= 0.000 + RMSDP=1.49D-04 MaxDP=1.89D-03 OVMax= 0.00D+00 + + Cycle 2 Pass 1 IDiag 1: + E= -243.595623103704 Delta-E= -0.000012359083 Rises=F Damp=F + DIIS: error= 1.46D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -243.595623103704 IErMin= 2 ErrMin= 1.46D-04 + ErrMax= 1.46D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.03D-07 BMatP= 5.71D-06 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.46D-03 + Coeff-Com: -0.297D+00 0.130D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.296D+00 0.130D+01 + Gap= 0.501 Goal= None Shift= 0.000 + RMSDP=7.84D-05 MaxDP=1.12D-03 DE=-1.24D-05 OVMax= 0.00D+00 + + Cycle 3 Pass 1 IDiag 1: + E= -243.595625290194 Delta-E= -0.000002186490 Rises=F Damp=F + DIIS: error= 5.86D-05 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -243.595625290194 IErMin= 3 ErrMin= 5.86D-05 + ErrMax= 5.86D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.59D-07 BMatP= 7.03D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.148D+00 0.372D+00 0.776D+00 + Coeff: -0.148D+00 0.372D+00 0.776D+00 + Gap= 0.501 Goal= None Shift= 0.000 + RMSDP=2.28D-05 MaxDP=2.88D-04 DE=-2.19D-06 OVMax= 0.00D+00 + + Cycle 4 Pass 1 IDiag 1: + E= -243.595625629871 Delta-E= -0.000000339678 Rises=F Damp=F + DIIS: error= 4.21D-05 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -243.595625629871 IErMin= 4 ErrMin= 4.21D-05 + ErrMax= 4.21D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.65D-08 BMatP= 1.59D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.805D-01-0.290D+00-0.370D+00 0.158D+01 + Coeff: 0.805D-01-0.290D+00-0.370D+00 0.158D+01 + Gap= 0.501 Goal= None Shift= 0.000 + RMSDP=2.08D-05 MaxDP=2.62D-04 DE=-3.40D-07 OVMax= 0.00D+00 + + Cycle 5 Pass 1 IDiag 1: + E= -243.595625785056 Delta-E= -0.000000155185 Rises=F Damp=F + DIIS: error= 1.55D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -243.595625785056 IErMin= 5 ErrMin= 1.55D-05 + ErrMax= 1.55D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.95D-09 BMatP= 2.65D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.113D-01 0.789D-01-0.119D+00-0.399D+00 0.145D+01 + Coeff: -0.113D-01 0.789D-01-0.119D+00-0.399D+00 0.145D+01 + Gap= 0.501 Goal= None Shift= 0.000 + RMSDP=8.38D-06 MaxDP=1.06D-04 DE=-1.55D-07 OVMax= 0.00D+00 + + Cycle 6 Pass 1 IDiag 1: + E= -243.595625811955 Delta-E= -0.000000026898 Rises=F Damp=F + DIIS: error= 5.29D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -243.595625811955 IErMin= 6 ErrMin= 5.29D-06 + ErrMax= 5.29D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.24D-10 BMatP= 5.95D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.172D-01 0.713D-01 0.206D-01-0.311D+00 0.204D+00 0.103D+01 + Coeff: -0.172D-01 0.713D-01 0.206D-01-0.311D+00 0.204D+00 0.103D+01 + Gap= 0.501 Goal= None Shift= 0.000 + RMSDP=2.68D-06 MaxDP=3.55D-05 DE=-2.69D-08 OVMax= 0.00D+00 + + Cycle 7 Pass 1 IDiag 1: + E= -243.595625814721 Delta-E= -0.000000002766 Rises=F Damp=F + DIIS: error= 1.58D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -243.595625814721 IErMin= 7 ErrMin= 1.58D-06 + ErrMax= 1.58D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.51D-11 BMatP= 7.24D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.362D-02-0.191D-01 0.830D-02 0.104D+00-0.244D+00-0.108D+00 + Coeff-Com: 0.126D+01 + Coeff: 0.362D-02-0.191D-01 0.830D-02 0.104D+00-0.244D+00-0.108D+00 + Coeff: 0.126D+01 + Gap= 0.501 Goal= None Shift= 0.000 + RMSDP=8.35D-07 MaxDP=8.04D-06 DE=-2.77D-09 OVMax= 0.00D+00 + + Cycle 8 Pass 1 IDiag 1: + E= -243.595625814928 Delta-E= -0.000000000207 Rises=F Damp=F + DIIS: error= 2.75D-07 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -243.595625814928 IErMin= 8 ErrMin= 2.75D-07 + ErrMax= 2.75D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.84D-12 BMatP= 5.51D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.107D-02 0.595D-02-0.170D-02-0.380D-01 0.959D-01 0.316D-01 + Coeff-Com: -0.548D+00 0.146D+01 + Coeff: -0.107D-02 0.595D-02-0.170D-02-0.380D-01 0.959D-01 0.316D-01 + Coeff: -0.548D+00 0.146D+01 + Gap= 0.501 Goal= None Shift= 0.000 + RMSDP=1.15D-07 MaxDP=1.25D-06 DE=-2.07D-10 OVMax= 0.00D+00 + + Cycle 9 Pass 1 IDiag 1: + E= -243.595625814935 Delta-E= -0.000000000007 Rises=F Damp=F + DIIS: error= 6.63D-08 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -243.595625814935 IErMin= 9 ErrMin= 6.63D-08 + ErrMax= 6.63D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.50D-13 BMatP= 1.84D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.443D-04 0.129D-03 0.414D-03-0.109D-02-0.229D-02 0.388D-02 + Coeff-Com: 0.710D-02-0.244D+00 0.124D+01 + Coeff: -0.443D-04 0.129D-03 0.414D-03-0.109D-02-0.229D-02 0.388D-02 + Coeff: 0.710D-02-0.244D+00 0.124D+01 + Gap= 0.501 Goal= None Shift= 0.000 + RMSDP=3.27D-08 MaxDP=4.06D-07 DE=-7.45D-12 OVMax= 0.00D+00 + + Cycle 10 Pass 1 IDiag 1: + E= -243.595625814936 Delta-E= -0.000000000000 Rises=F Damp=F + DIIS: error= 2.03D-08 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -243.595625814936 IErMin=10 ErrMin= 2.03D-08 + ErrMax= 2.03D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.48D-14 BMatP= 1.50D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.135D-03-0.767D-03 0.361D-03 0.482D-02-0.126D-01-0.220D-02 + Coeff-Com: 0.725D-01-0.206D+00 0.158D+00 0.985D+00 + Coeff: 0.135D-03-0.767D-03 0.361D-03 0.482D-02-0.126D-01-0.220D-02 + Coeff: 0.725D-01-0.206D+00 0.158D+00 0.985D+00 + Gap= 0.501 Goal= None Shift= 0.000 + RMSDP=9.51D-09 MaxDP=1.39D-07 DE=-3.98D-13 OVMax= 0.00D+00 + + SCF Done: E(RHF) = -243.595625815 A.U. after 10 cycles + NFock= 10 Conv=0.95D-08 -V/T= 2.0110 + KE= 2.409523634965D+02 PE=-9.660176987769D+02 EE= 2.826261441745D+02 + Leave Link 502 at Tue Oct 1 22:23:24 2024, MaxMem= 4294967296 cpu: 1.5 elap: 0.1 + (Enter /gpfs1/apps/software/Gaussian16/AVX/g16/l801.exe) + Windowed orbitals will be sorted by symmetry type. + Range of M.O.s used for correlation: 7 35 + NBasis= 35 NAE= 21 NBE= 21 NFC= 6 NFV= 0 + NROrb= 29 NOA= 15 NOB= 15 NVA= 14 NVB= 14 + MOs do not have abelian symmetry and doing EOM, so symmetry turned off. + Leave Link 801 at Tue Oct 1 22:23:24 2024, MaxMem= 4294967296 cpu: 0.5 elap: 0.0 + (Enter /gpfs1/apps/software/Gaussian16/AVX/g16/l804.exe) + Closed-shell transformation, MDV= 4294967296 ITran=4 ISComp=1. + Semi-Direct transformation. + ModeAB= 2 MOrb= 15 LenV= 4294822077 + LASXX= 100380 LTotXX= 100380 LenRXX= 100380 + LTotAB= 118350 MaxLAS= 274050 LenRXY= 274050 + NonZer= 285795 LenScr= 786432 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 1160862 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 16 + JobTyp=0 Pass 1: I= 1 to 15. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Begin second half transformation for I= 10. + Begin second half transformation for I= 10. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.2072501098D-01 E2= -0.3977390716D-01 + alpha-beta T2 = 0.1473286933D+00 E2= -0.2938853874D+00 + beta-beta T2 = 0.2072501098D-01 E2= -0.3977390716D-01 + ANorm= 0.1090311293D+01 + E2 = -0.3734332017D+00 EUMP2 = -0.24396905901660D+03 + Reading number of states per Irrep for EOM-CCSD + List of states: + Singlets 2 + Triplets 0 + Recovering and transforming amplitudes from chk file. + Old Z-amplitudes found on chk file. + B after Tr= 0.000000 -0.000582 0.000000 + Rot= 1.000000 0.000000 0.000010 -0.000000 Ang= 0.00 deg. + Alpha occ Sing. vals= 1.001434D+00 1.001071D+00 1.000642D+00 1.000384D+00 1.000369D+00 1.000215D+00 1.000171D+00 1.000099D+00 1.000019D+00 1.000007D+00 + Alpha occ Sing. vals= 1.000001D+00 9.999955D-01 9.999946D-01 9.999697D-01 9.999132D-01 9.997754D-01 9.996091D-01 9.995228D-01 9.992265D-01 9.989207D-01 + Alpha occ Sing. vals= 9.988287D-01 + Alpha occ NOrbO= 21 NOrbN= 21 NSVal= 21 ThrEig= 0.900000. + TrMax= 1.000000D+00 PrMax= 1.000000D+00 Trace(Pr)= 1.500000D+01 + B after Tr= 0.000000 -0.000582 0.000000 + Rot= 1.000000 0.000000 0.000010 -0.000000 Ang= 0.00 deg. + Alpha virt Sing. vals= 1.003069D+00 1.002294D+00 1.001582D+00 1.000651D+00 1.000595D+00 1.000122D+00 1.000028D+00 9.998919D-01 9.996868D-01 9.993214D-01 + Alpha virt Sing. vals= 9.990683D-01 9.984719D-01 9.983325D-01 9.981191D-01 + Alpha virt NOrbO= 14 NOrbN= 14 NSVal= 14 ThrEig= 0.900000. + TrMax= 1.000000D+00 PrMax= 1.000000D+00 Trace(Pr)= 1.400000D+01 + SameBS: scalars match. + SameBS: integer vectors match. + SameBS: real vectors do not match. + Recover EOM right eigenvectors from chk file. + Ignore left eigenvectors on chk file -- will use converged right evecs as guess. + Leave Link 804 at Tue Oct 1 22:23:27 2024, MaxMem= 4294967296 cpu: 28.5 elap: 1.9 + (Enter /gpfs1/apps/software/Gaussian16/AVX/g16/l913.exe) + CIDS: MDV= 4294967296. + Frozen-core window: NFC= 6 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Amplitudes recovered. + Z-Amplitudes recovered. + Using DD4RQ for all iterations. + Keep R2 and R3 ints in memory in canonical form, NReq=3641088. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 630 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Two-electron integral symmetry not used. + CIDS: In Core Option IDoMem= 1. + Coupled Cluster theory with single and double substitutions + =========================================================== + Iterations= 50 Convergence= 0.100D-07 + Produce multiple copies of IABC intergrals + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Maximum subspace dimension= 5 + A-vector RMS= 1.3488026D-04 Max= 6.4891902D-04 conv= 1.00D-06. + RLE energy= -0.4467255302 + DE(Corr)= -0.44667848 E(Corr)= -244.04230429 + NORM(A)= 0.11507841D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + A-vector RMS= 4.3065499D-05 Max= 1.4585218D-04 conv= 1.00D-06. + RLE energy= -0.4466972940 + DE(Corr)= -0.44670308 E(CORR)= -244.04232890 Delta=-2.46D-05 + NORM(A)= 0.11507882D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + A-vector RMS= 2.0204941D-05 Max= 9.1556115D-05 conv= 1.00D-06. + RLE energy= -0.4467010545 + DE(Corr)= -0.44669992 E(CORR)= -244.04232573 Delta= 3.17D-06 + NORM(A)= 0.11508102D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + A-vector RMS= 7.9500170D-06 Max= 2.8314726D-05 conv= 1.00D-06. + RLE energy= -0.4467084563 + DE(Corr)= -0.44670478 E(CORR)= -244.04233059 Delta=-4.86D-06 + NORM(A)= 0.11508261D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + A-vector RMS= 1.9661098D-06 Max= 1.2269866D-05 conv= 1.00D-06. + RLE energy= -0.4467108453 + DE(Corr)= -0.44670909 E(CORR)= -244.04233491 Delta=-4.31D-06 + NORM(A)= 0.11508323D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + A-vector RMS= 6.9182939D-07 Max= 3.0820553D-06 conv= 1.00D-06. + RLE energy= -0.4467114198 + DE(Corr)= -0.44671098 E(CORR)= -244.04233680 Delta=-1.89D-06 + NORM(A)= 0.11508339D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + A-vector RMS= 2.3551081D-07 Max= 9.5780947D-07 conv= 1.00D-06. + RLE energy= -0.4467115597 + DE(Corr)= -0.44671144 E(CORR)= -244.04233725 Delta=-4.53D-07 + NORM(A)= 0.11508343D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + A-vector RMS= 9.8644922D-08 Max= 4.2148428D-07 conv= 1.00D-06. + RLE energy= -0.4467115923 + DE(Corr)= -0.44671156 E(CORR)= -244.04233738 Delta=-1.26D-07 + NORM(A)= 0.11508344D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + A-vector RMS= 4.7576652D-08 Max= 1.6762652D-07 conv= 1.00D-06. + RLE energy= -0.4467115979 + DE(Corr)= -0.44671159 E(CORR)= -244.04233741 Delta=-2.67D-08 + NORM(A)= 0.11508345D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + A-vector RMS= 1.9053125D-08 Max= 8.0282041D-08 conv= 1.00D-06. + RLE energy= -0.4467116063 + DE(Corr)= -0.44671160 E(CORR)= -244.04233742 Delta=-1.38D-08 + NORM(A)= 0.11508345D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + A-vector RMS= 8.8267238D-09 Max= 4.8955577D-08 conv= 1.00D-06. + RLE energy= -0.4467116100 + DE(Corr)= -0.44671161 E(CORR)= -244.04233742 Delta=-3.68D-09 + NORM(A)= 0.11508345D+01 + CI/CC converged in 11 iterations to DelEn=-3.68D-09 Conv= 1.00D-08 ErrA1= 8.83D-09 Conv= 1.00D-06 + Wavefunction amplitudes converged. E(Corr)= -244.04233742 + Dominant configurations: + *********************** + Spin Case I J A B Value + ABAB 20 20 23 23 -0.151281D+00 + ABAB 20 21 22 23 -0.103192D+00 + ABAB 21 20 23 22 -0.103192D+00 + ABAB 21 21 22 22 -0.190103D+00 + Largest amplitude= 1.90D-01 + + Z-amplitude iterations + + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Restarting extrapolation. + Maximum subspace dimension= 5 + A-vector RMS= 1.1185668D-04 Max= 4.5781141D-04 conv= 1.00D-06. + RLE energy= -0.4259884639 + DE(Z)= -0.42596247 E(Z)= -244.02158828 Delta= 2.07D-02 + NORM(A)= 0.11394543D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + A-vector RMS= 3.4573836D-05 Max= 1.1515301D-04 conv= 1.00D-06. + RLE energy= -0.4259700437 + DE(Z)= -0.42597230 E(Z)= -244.02159812 Delta=-9.83D-06 + NORM(A)= 0.11394714D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + A-vector RMS= 1.7136624D-05 Max= 8.5209734D-05 conv= 1.00D-06. + RLE energy= -0.4259716928 + DE(Z)= -0.42597067 E(Z)= -244.02159649 Delta= 1.63D-06 + NORM(A)= 0.11394941D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + A-vector RMS= 6.1644260D-06 Max= 2.6875083D-05 conv= 1.00D-06. + RLE energy= -0.4259764983 + DE(Z)= -0.42597410 E(Z)= -244.02159991 Delta=-3.42D-06 + NORM(A)= 0.11395098D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + A-vector RMS= 1.5924569D-06 Max= 1.3155808D-05 conv= 1.00D-06. + RLE energy= -0.4259786293 + DE(Z)= -0.42597716 E(Z)= -244.02160297 Delta=-3.06D-06 + NORM(A)= 0.11395167D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + A-vector RMS= 6.2464241D-07 Max= 2.8237174D-06 conv= 1.00D-06. + RLE energy= -0.4259788129 + DE(Z)= -0.42597853 E(Z)= -244.02160434 Delta=-1.37D-06 + NORM(A)= 0.11395183D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + A-vector RMS= 1.7424210D-07 Max= 8.8969035D-07 conv= 1.00D-06. + RLE energy= -0.4259788965 + DE(Z)= -0.42597883 E(Z)= -244.02160464 Delta=-3.00D-07 + NORM(A)= 0.11395187D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + A-vector RMS= 8.0332422D-08 Max= 3.1103571D-07 conv= 1.00D-06. + RLE energy= -0.4259788967 + DE(Z)= -0.42597888 E(Z)= -244.02160470 Delta=-5.51D-08 + NORM(A)= 0.11395188D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + A-vector RMS= 3.4844932D-08 Max= 1.1886568D-07 conv= 1.00D-06. + RLE energy= -0.4259788932 + DE(Z)= -0.42597889 E(Z)= -244.02160471 Delta=-9.83D-09 + NORM(A)= 0.11395189D+01 + CI/CC converged in 9 iterations to DelEn=-9.83D-09 Conv= 1.00D-08 ErrA1= 3.48D-08 Conv= 1.00D-06 + Z-amplitudes converged. + + ====================================== + + EOM-CCSD + + ====================================== + + Processing Closed Shell Singlets + + ***************************************************** + Starting Irrep 1 + Dimension of the space: + Singles AA= 210, Singles BB= 210, Doubles AA= 9555, + Doubles AB= 44100, Doubles BB= 9555, Total= 44310 + EnOnly = F DoTwo = F, DoSame = F, DoRgt = T, DoLft = F, DoTrip = F, + MSek = 2, InMSek = 2, MConv = 2, MaxMI = 40, Conv = 1.00D-06 + + Right Eigenvector. + + Vector Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Vector Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 2, NOld= 0, NNew= 2 + Right eigenvalues (eV) at iteration 1 + Root 1 = 4.331085961683 + Root 2 = 5.557472998619 + Norms of the Right Residuals + Root I= 1 Norm= 2.39D-03 Max= 4.38D-04 + Root I= 2 Norm= 1.47D-03 Max= 2.19D-04 + New vectors created: 2 + + Right Eigenvector. + + Vector Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Vector Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 4, NOld= 2, NNew= 2 + Right eigenvalues (eV) at iteration 2 + Root 1 = 4.333963133884 + Root 2 = 5.559217078013 + Norms of the Right Residuals + Root I= 1 Norm= 7.54D-04 Max= 9.89D-05 + Root I= 2 Norm= 5.71D-04 Max= 1.07D-04 + New vectors created: 2 + + Right Eigenvector. + + Vector Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Vector Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 6, NOld= 4, NNew= 2 + Right eigenvalues (eV) at iteration 3 + Root 1 = 4.333497035219 + Root 2 = 5.557486291173 + Norms of the Right Residuals + Root I= 1 Norm= 3.04D-04 Max= 6.50D-05 + Root I= 2 Norm= 3.08D-04 Max= 7.14D-05 + New vectors created: 2 + + Right Eigenvector. + + Vector Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Vector Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 8, NOld= 6, NNew= 2 + Right eigenvalues (eV) at iteration 4 + Root 1 = 4.333773695866 + Root 2 = 5.558377947429 + Norms of the Right Residuals + Root I= 1 Norm= 1.47D-04 Max= 2.32D-05 + Root I= 2 Norm= 1.70D-04 Max= 2.27D-05 + New vectors created: 2 + + Right Eigenvector. + + Vector Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Vector Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 10, NOld= 8, NNew= 2 + Right eigenvalues (eV) at iteration 5 + Root 1 = 4.333823450504 + Root 2 = 5.558127245952 + Norms of the Right Residuals + Root I= 1 Norm= 6.08D-05 Max= 1.25D-05 + Root I= 2 Norm= 9.85D-05 Max= 1.60D-05 + New vectors created: 2 + + Right Eigenvector. + + Vector Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Vector Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 12, NOld= 10, NNew= 2 + Right eigenvalues (eV) at iteration 6 + Root 1 = 4.333890951201 + Root 2 = 5.558227414918 + Norms of the Right Residuals + Root I= 1 Norm= 2.78D-05 Max= 3.46D-06 + Root I= 2 Norm= 7.16D-05 Max= 1.84D-05 + New vectors created: 2 + + Right Eigenvector. + + Vector Nr. 13 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Vector Nr. 14 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 14, NOld= 12, NNew= 2 + Right eigenvalues (eV) at iteration 7 + Root 1 = 4.333887408809 + Root 2 = 5.558171197131 + Norms of the Right Residuals + Root I= 1 Norm= 9.30D-06 Max= 1.30D-06 + Root I= 2 Norm= 8.81D-05 Max= 1.75D-05 + New vectors created: 2 + + Right Eigenvector. + + Vector Nr. 15 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Vector Nr. 16 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 16, NOld= 14, NNew= 2 + Right eigenvalues (eV) at iteration 8 + Root 1 = 4.333893698959 + Root 2 = 5.558221892496 + Norms of the Right Residuals + Root I= 1 Norm= 3.80D-06 Max= 3.86D-07 + Root I= 2 Norm= 2.03D-04 Max= 3.68D-05 + New vectors created: 2 + + Right Eigenvector. + + Vector Nr. 17 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Vector Nr. 18 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 18, NOld= 16, NNew= 2 + Right eigenvalues (eV) at iteration 9 + Root 1 = 4.333895472315 + Root 2 = 5.558127887611 + Norms of the Right Residuals + Root I= 1 Norm= 1.57D-06 Max= 3.68D-07 + Root I= 2 Norm= 4.08D-04 Max= 4.37D-05 + New vectors created: 2 + + Right Eigenvector. + + Vector Nr. 19 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Vector Nr. 20 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 20, NOld= 18, NNew= 2 + Right eigenvalues (eV) at iteration 10 + Root 1 = 4.333895480829 + Root 2 = 5.558185112325 + Norms of the Right Residuals + Root I= 1 Norm= 7.27D-07 Max= 1.24D-07 + Root I= 2 Norm= 2.33D-04 Max= 2.12D-05 + New vectors created: 2 + + Right Eigenvector. + + Vector Nr. 21 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Vector Nr. 22 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 22, NOld= 20, NNew= 2 + Right eigenvalues (eV) at iteration 11 + Root 1 = 4.333895167454 + Root 2 = 5.558159823120 + Norms of the Right Residuals + Root I= 1 Norm= 3.37D-07 Max= 5.67D-08 + Root I= 2 Norm= 9.14D-05 Max= 1.10D-05 + New vectors created: 2 + + Right Eigenvector. + + Vector Nr. 23 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Vector Nr. 24 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 24, NOld= 22, NNew= 2 + Right eigenvalues (eV) at iteration 12 + Root 1 = 4.333895101159 + Root 2 = 5.558184367676 + Norms of the Right Residuals + Root I= 1 Norm= 1.40D-07 Max= 1.77D-08 + Root I= 2 Norm= 3.27D-05 Max= 3.80D-06 + New vectors created: 1 + + Right Eigenvector. + + Vector Nr. 25 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 25, NOld= 24, NNew= 1 + Right eigenvalues (eV) at iteration 13 + Root 1 = 4.333895100765 + Root 2 = 5.558182968515 + Norms of the Right Residuals + Root I= 1 Norm= 1.39D-07 Max= 1.76D-08 + Root I= 2 Norm= 1.26D-05 Max= 9.83D-07 + New vectors created: 1 + + Right Eigenvector. + + Vector Nr. 26 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 26, NOld= 25, NNew= 1 + Right eigenvalues (eV) at iteration 14 + Root 1 = 4.333895100303 + Root 2 = 5.558183522984 + Norms of the Right Residuals + Root I= 1 Norm= 1.39D-07 Max= 1.76D-08 + Root I= 2 Norm= 4.59D-06 Max= 3.67D-07 + New vectors created: 1 + + Right Eigenvector. + + Vector Nr. 27 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 27, NOld= 26, NNew= 1 + Right eigenvalues (eV) at iteration 15 + Root 1 = 4.333895099817 + Root 2 = 5.558182569520 + Norms of the Right Residuals + Root I= 1 Norm= 1.39D-07 Max= 1.76D-08 + Root I= 2 Norm= 1.69D-06 Max= 1.63D-07 + New vectors created: 1 + + Right Eigenvector. + + Vector Nr. 28 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 28, NOld= 27, NNew= 1 + Right eigenvalues (eV) at iteration 16 + Root 1 = 4.333895099581 + Root 2 = 5.558182550685 + Norms of the Right Residuals + Root I= 1 Norm= 1.39D-07 Max= 1.76D-08 + Root I= 2 Norm= 6.41D-07 Max= 5.65D-08 + New vectors created: 0 + DoRgt = F, DoLft = T + + Left Eigenvector. + + Vector Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Vector Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 2, NOld= 0, NNew= 2 + Left eigenvalues (eV) at iteration 1 + Root 1 = 4.319938236354 + Root 2 = 5.108582702764 + Norms of the Left Residuals + Root I= 1 Norm= 5.51D-02 Max= 1.13D-02 + Root I= 2 Norm= 8.38D-02 Max= 2.65D-02 + New vectors created: 2 + + Left Eigenvector. + + Vector Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Vector Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 4, NOld= 2, NNew= 2 + Left eigenvalues (eV) at iteration 2 + Root 1 = 4.381823175392 + Root 2 = 5.578482273876 + Norms of the Left Residuals + Root I= 1 Norm= 1.74D-02 Max= 3.54D-03 + Root I= 2 Norm= 2.17D-02 Max= 1.94D-03 + New vectors created: 2 + + Left Eigenvector. + + Vector Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Vector Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 6, NOld= 4, NNew= 2 + Left eigenvalues (eV) at iteration 3 + Root 1 = 4.342680168984 + Root 2 = 5.559249849135 + Norms of the Left Residuals + Root I= 1 Norm= 6.86D-03 Max= 1.45D-03 + Root I= 2 Norm= 5.27D-03 Max= 7.10D-04 + New vectors created: 2 + + Left Eigenvector. + + Vector Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Vector Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 8, NOld= 6, NNew= 2 + Left eigenvalues (eV) at iteration 4 + Root 1 = 4.335574280947 + Root 2 = 5.558144297189 + Norms of the Left Residuals + Root I= 1 Norm= 3.12D-03 Max= 6.10D-04 + Root I= 2 Norm= 1.14D-03 Max= 9.50D-05 + New vectors created: 2 + + Left Eigenvector. + + Vector Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Vector Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 10, NOld= 8, NNew= 2 + Left eigenvalues (eV) at iteration 5 + Root 1 = 4.333952717598 + Root 2 = 5.558247740280 + Norms of the Left Residuals + Root I= 1 Norm= 1.28D-03 Max= 2.04D-04 + Root I= 2 Norm= 3.91D-04 Max= 5.55D-05 + New vectors created: 2 + + Left Eigenvector. + + Vector Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Vector Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 12, NOld= 10, NNew= 2 + Left eigenvalues (eV) at iteration 6 + Root 1 = 4.333742767200 + Root 2 = 5.558174652994 + Norms of the Left Residuals + Root I= 1 Norm= 5.36D-04 Max= 1.19D-04 + Root I= 2 Norm= 1.29D-04 Max= 1.43D-05 + New vectors created: 2 + + Left Eigenvector. + + Vector Nr. 13 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Vector Nr. 14 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 14, NOld= 12, NNew= 2 + Left eigenvalues (eV) at iteration 7 + Root 1 = 4.333742939212 + Root 2 = 5.558183857784 + Norms of the Left Residuals + Root I= 1 Norm= 2.39D-04 Max= 4.26D-05 + Root I= 2 Norm= 4.82D-05 Max= 8.43D-06 + New vectors created: 2 + + Left Eigenvector. + + Vector Nr. 15 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Vector Nr. 16 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 16, NOld= 14, NNew= 2 + Left eigenvalues (eV) at iteration 8 + Root 1 = 4.333826088854 + Root 2 = 5.558183149121 + Norms of the Left Residuals + Root I= 1 Norm= 9.85D-05 Max= 1.65D-05 + Root I= 2 Norm= 2.04D-05 Max= 3.11D-06 + New vectors created: 2 + + Left Eigenvector. + + Vector Nr. 17 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Vector Nr. 18 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 18, NOld= 16, NNew= 2 + Left eigenvalues (eV) at iteration 9 + Root 1 = 4.333862609175 + Root 2 = 5.558182877670 + Norms of the Left Residuals + Root I= 1 Norm= 4.18D-05 Max= 6.40D-06 + Root I= 2 Norm= 9.72D-06 Max= 1.59D-06 + New vectors created: 2 + + Left Eigenvector. + + Vector Nr. 19 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Vector Nr. 20 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 20, NOld= 18, NNew= 2 + Left eigenvalues (eV) at iteration 10 + Root 1 = 4.333878462906 + Root 2 = 5.558182256535 + Norms of the Left Residuals + Root I= 1 Norm= 1.87D-05 Max= 2.72D-06 + Root I= 2 Norm= 4.28D-06 Max= 4.73D-07 + New vectors created: 2 + + Left Eigenvector. + + Vector Nr. 21 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Vector Nr. 22 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 22, NOld= 20, NNew= 2 + Left eigenvalues (eV) at iteration 11 + Root 1 = 4.333889622873 + Root 2 = 5.558182767610 + Norms of the Left Residuals + Root I= 1 Norm= 8.54D-06 Max= 1.53D-06 + Root I= 2 Norm= 2.01D-06 Max= 2.41D-07 + New vectors created: 2 + + Left Eigenvector. + + Vector Nr. 23 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Vector Nr. 24 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 24, NOld= 22, NNew= 2 + Left eigenvalues (eV) at iteration 12 + Root 1 = 4.333894798762 + Root 2 = 5.558182673949 + Norms of the Left Residuals + Root I= 1 Norm= 3.50D-06 Max= 5.06D-07 + Root I= 2 Norm= 7.94D-07 Max= 8.27D-08 + New vectors created: 1 + + Left Eigenvector. + + Vector Nr. 25 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 25, NOld= 24, NNew= 1 + Left eigenvalues (eV) at iteration 13 + Root 1 = 4.333894783466 + Root 2 = 5.558182673949 + Norms of the Left Residuals + Root I= 1 Norm= 1.06D-06 Max= 1.06D-07 + Root I= 2 Norm= 7.94D-07 Max= 8.27D-08 + New vectors created: 1 + Final Eigenvalues for Irrep 1: + Root Hartree eV nm + 1 0.159267714393 4.333895099581 286.080281297111 + 2 0.204259450376 5.558182550685 223.066068430526 + + ============================================== + + EOM-CCSD transition properties + + ============================================== + Ground to excited state transition electric dipole moments (Au): + state X Y Z Dip. S. Osc. + 1 -0.0000 -0.0000 0.2102 0.0483 0.0051 + 2 -0.0433 0.0000 -0.0000 0.0023 0.0003 + Excited to ground state transition electric dipole moments (Au): + state X Y Z Dip. S. Osc. + 1 -0.0000 -0.0000 0.2296 0.0483 0.0051 + 2 -0.0535 0.0000 -0.0000 0.0023 0.0003 + Ground to excited state transition velocity dipole moments (Au): + state X Y Z Dip. S. Osc. + 1 -0.0000 -0.0000 0.1016 0.0113 0.0474 + 2 -0.0003 0.0000 -0.0000 0.0000 0.0000 + Excited to ground state transition velocity dipole moments (Au): + state X Y Z Dip. S. Osc. + 1 -0.0000 -0.0000 0.1113 0.0113 0.0474 + 2 -0.0057 0.0000 -0.0000 0.0000 0.0000 + Ground to excited state transition magnetic dipole moments (Au): + state X Y Z + 1 -1.0951 0.0000 -0.0000 + 2 0.0001 -0.0000 0.0187 + Excited to ground state transition magnetic dipole moments (Au): + state X Y Z + 1 -1.2008 0.0000 -0.0000 + 2 0.0001 -0.0000 0.0055 + 1/2[<0|del|b>* + (<0|rxdel|b>*)*] + Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) + state XX YY ZZ R(velocity) + 1 0.0180 -0.0000 -0.0042 0.0046 + 2 -0.0006 -0.0000 -0.0002 -0.0003 + 1/2[<0|r|b>* + (<0|rxdel|b>*)*] + Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) + state XX YY ZZ R(length) + 1 0.0137 -0.0000 -0.0014 0.0041 + 2 -0.0020 -0.0000 -0.0001 -0.0007 + 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) + state X Y Z Dip. S. Osc.(frdel) + 1 -0.0000 -0.0000 -0.0234 0.0234 0.0156 + 2 -0.0001 -0.0000 -0.0000 0.0001 0.0001 + + Excitation energies and oscillator strengths: + + ---------------------------------------------- + Excited State 1: Singlet-?Sym 4.3339 eV 286.08 nm f=0.0051 + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 19 1 22 1 -0.633019 + 19 1 24 1 -0.106986 + Beta Singles Amplitudes + I SymI A SymA Value + 19 1 22 1 -0.633019 + 19 1 24 1 -0.106986 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 19 1 21 1 22 1 22 1 0.193192 + 21 1 19 1 22 1 22 1 0.193192 + Left Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 19 1 22 1 -0.628298 + 19 1 24 1 -0.116424 + Beta Singles Amplitudes + I SymI A SymA Value + 19 1 22 1 -0.628298 + 19 1 24 1 -0.116424 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 19 1 21 1 22 1 22 1 0.194440 + 21 1 19 1 22 1 22 1 0.194440 + Total Energy, E(EOM-CCSD) = -243.883069708 + + ---------------------------------------------- + Excited State 2: Singlet-?Sym 5.5582 eV 223.07 nm f=0.0003 + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 20 1 22 1 -0.472599 + 21 1 23 1 0.447683 + Beta Singles Amplitudes + I SymI A SymA Value + 20 1 22 1 -0.472599 + 21 1 23 1 0.447683 + Left Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 20 1 22 1 -0.460270 + 21 1 23 1 0.433764 + Beta Singles Amplitudes + I SymI A SymA Value + 20 1 22 1 -0.460270 + 21 1 23 1 0.433764 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 17 1 20 1 22 1 22 1 0.105154 + 17 1 21 1 22 1 23 1 0.109102 + 17 1 21 1 23 1 22 1 0.104279 + 20 1 17 1 22 1 22 1 0.105154 + 20 1 21 1 22 1 24 1 -0.105686 + 20 1 21 1 24 1 22 1 -0.104490 + 21 1 17 1 22 1 23 1 0.104279 + 21 1 17 1 23 1 22 1 0.109102 + 21 1 20 1 22 1 24 1 -0.104490 + 21 1 20 1 24 1 22 1 -0.105686 + Ground to excited state transition densities written to RWF 633 + SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=2 NState= 2 LETran= 78. + + EOM-CCSD Z-AMPLITUDE ITERATIONS + + + State 1 of Irrep 1 + + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Restarting extrapolation. + Maximum subspace dimension= 5 + A-vector RMS= 4.0729267D-03 Max= 2.5507518D-02 conv= 1.00D-06. + RLE energy= -0.3218767672 + DE(Z)= -0.31978576 E(Z)= -243.91541158 Delta= 1.06D-01 + NORM(A)= 0.10965081D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + A-vector RMS= 3.4676514D-03 Max= 1.9969778D-02 conv= 1.00D-06. + RLE energy= -0.3427229620 + DE(Z)= -0.33751331 E(Z)= -243.93313912 Delta=-1.77D-02 + NORM(A)= 0.11157365D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + A-vector RMS= 9.0480316D-04 Max= 6.5384069D-03 conv= 1.00D-06. + RLE energy= -0.3454037107 + DE(Z)= -0.34222752 E(Z)= -243.93785334 Delta=-4.71D-03 + NORM(A)= 0.11206751D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + A-vector RMS= 2.8630590D-04 Max= 2.9738631D-03 conv= 1.00D-06. + RLE energy= -0.3456850939 + DE(Z)= -0.34527964 E(Z)= -243.94090546 Delta=-3.05D-03 + NORM(A)= 0.11230837D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + A-vector RMS= 1.4319137D-04 Max= 1.1043974D-03 conv= 1.00D-06. + RLE energy= -0.3456576176 + DE(Z)= -0.34564022 E(Z)= -243.94126604 Delta=-3.61D-04 + NORM(A)= 0.11233079D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + A-vector RMS= 3.2335740D-05 Max= 2.8496593D-04 conv= 1.00D-06. + RLE energy= -0.3456040867 + DE(Z)= -0.34564104 E(Z)= -243.94126685 Delta=-8.14D-07 + NORM(A)= 0.11232906D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + A-vector RMS= 1.4469769D-05 Max= 7.1746822D-05 conv= 1.00D-06. + RLE energy= -0.3456288147 + DE(Z)= -0.34563522 E(Z)= -243.94126104 Delta= 5.81D-06 + NORM(A)= 0.11232864D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + A-vector RMS= 6.2417398D-06 Max= 3.2565549D-05 conv= 1.00D-06. + RLE energy= -0.3456277790 + DE(Z)= -0.34562821 E(Z)= -243.94125403 Delta= 7.01D-06 + NORM(A)= 0.11232761D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + A-vector RMS= 1.7564139D-06 Max= 8.4410597D-06 conv= 1.00D-06. + RLE energy= -0.3456321016 + DE(Z)= -0.34563156 E(Z)= -243.94125738 Delta=-3.35D-06 + NORM(A)= 0.11232805D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + A-vector RMS= 5.4610017D-07 Max= 3.7728765D-06 conv= 1.00D-06. + RLE energy= -0.3456329387 + DE(Z)= -0.34563234 E(Z)= -243.94125816 Delta=-7.77D-07 + NORM(A)= 0.11232816D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + A-vector RMS= 2.6430597D-07 Max= 1.7803105D-06 conv= 1.00D-06. + RLE energy= -0.3456335078 + DE(Z)= -0.34563318 E(Z)= -243.94125900 Delta=-8.41D-07 + NORM(A)= 0.11232829D+01 + Iteration Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + A-vector RMS= 1.0307401D-07 Max= 1.0005198D-06 conv= 1.00D-06. + RLE energy= -0.3456335395 + DE(Z)= -0.34563343 E(Z)= -243.94125925 Delta=-2.49D-07 + NORM(A)= 0.11232834D+01 + Iteration Nr. 13 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + A-vector RMS= 2.8818921D-08 Max= 6.2860445D-07 conv= 1.00D-06. + RLE energy= -0.3456335638 + DE(Z)= -0.34563354 E(Z)= -243.94125935 Delta=-1.05D-07 + NORM(A)= 0.11232836D+01 + Iteration Nr. 14 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + A-vector RMS= 1.8106499D-08 Max= 1.9714227D-07 conv= 1.00D-06. + RLE energy= -0.3456335798 + DE(Z)= -0.34563357 E(Z)= -243.94125938 Delta=-3.21D-08 + NORM(A)= 0.11232837D+01 + Iteration Nr. 15 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + A-vector RMS= 1.4260127D-08 Max= 8.9929423D-08 conv= 1.00D-06. + RLE energy= -0.3456335739 + DE(Z)= -0.34563358 E(Z)= -243.94125939 Delta=-6.56D-09 + NORM(A)= 0.11232837D+01 + CI/CC converged in 15 iterations to DelEn=-6.56D-09 Conv= 1.00D-08 ErrA1= 1.43D-08 Conv= 1.00D-06 + Z-amplitudes converged. + Discarding MO integrals. + Leave Link 913 at Tue Oct 1 22:23:55 2024, MaxMem= 4294967296 cpu: 414.9 elap: 27.3 + (Enter /gpfs1/apps/software/Gaussian16/AVX/g16/l1111.exe) + Unit 1 TFree= 422240 TCopy= 969873. + Selected functions: + Compute EOM-CCSD 2PDM. + Form Post-SCF non-separable gradient here. + IO1PDM= 0 IOW= 0 IO2PDM= 0. + MDV= 4294967296. + Frozen-core window: NFC= 6 NFV= 0. + Leave Link 1111 at Tue Oct 1 22:24:12 2024, MaxMem= 4294967296 cpu: 262.8 elap: 17.5 + (Enter /gpfs1/apps/software/Gaussian16/AVX/g16/l1002.exe) + Minotr: Closed shell wavefunction. + Computing CCSD/QCISD derivatives. + Using Z-Vector for PSCF gradient. + Skipping F1 and S1 gradient terms here. + IDoAtm=11111111111 + Frozen-core window. + Direct CPHF calculation. + Differentiating once with respect to electric field. + with respect to dipole field. + Differentiating once with respect to nuclear coordinates. + Requested convergence is 1.0D-10 RMS, and 1.0D-09 maximum. + NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F SortEE=F KeepMc=T. + Keep R1 ints in memory in canonical form, NReq=3441251. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 630 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Two-electron integral symmetry not used. + MDV= 4294967296 using IRadAn= 5. + Solving linear equations separately, MaxMat= 0. + There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. + LinEq1: Iter= 0 NonCon= 1 RMS=4.83D-02 Max=6.77D-01 NDo= 1 + AX will form 1 AO Fock derivatives at one time. + LinEq1: Iter= 1 NonCon= 1 RMS=1.04D-02 Max=9.18D-02 NDo= 1 + LinEq1: Iter= 2 NonCon= 1 RMS=1.85D-03 Max=1.13D-02 NDo= 1 + LinEq1: Iter= 3 NonCon= 1 RMS=8.73D-04 Max=1.04D-02 NDo= 1 + LinEq1: Iter= 4 NonCon= 1 RMS=1.25D-04 Max=1.04D-03 NDo= 1 + LinEq1: Iter= 5 NonCon= 1 RMS=2.32D-05 Max=1.40D-04 NDo= 1 + LinEq1: Iter= 6 NonCon= 1 RMS=1.10D-05 Max=1.31D-04 NDo= 1 + LinEq1: Iter= 7 NonCon= 1 RMS=1.52D-06 Max=1.00D-05 NDo= 1 + LinEq1: Iter= 8 NonCon= 1 RMS=2.62D-07 Max=1.72D-06 NDo= 1 + LinEq1: Iter= 9 NonCon= 1 RMS=3.59D-08 Max=2.23D-07 NDo= 1 + LinEq1: Iter= 10 NonCon= 1 RMS=2.88D-09 Max=1.55D-08 NDo= 1 + LinEq1: Iter= 11 NonCon= 1 RMS=4.02D-10 Max=2.01D-09 NDo= 1 + LinEq1: Iter= 12 NonCon= 1 RMS=1.38D-10 Max=1.24D-09 NDo= 1 + LinEq1: Iter= 13 NonCon= 0 RMS=2.77D-11 Max=1.12D-10 NDo= 1 + Linear equations converged to 1.000D-10 1.000D-09 after 13 iterations. + End of Minotr F.D. properties file 721 does not exist. + End of Minotr F.D. properties file 722 does not exist. + End of Minotr F.D. properties file 788 does not exist. + Leave Link 1002 at Tue Oct 1 22:24:14 2024, MaxMem= 4294967296 cpu: 3.0 elap: 0.8 + (Enter /gpfs1/apps/software/Gaussian16/AVX/g16/l701.exe) + ... and contract with generalized density number 7. + Compute integral first derivatives. + Leave Link 701 at Tue Oct 1 22:24:14 2024, MaxMem= 4294967296 cpu: 1.1 elap: 0.1 + (Enter /gpfs1/apps/software/Gaussian16/AVX/g16/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Tue Oct 1 22:24:14 2024, MaxMem= 4294967296 cpu: 0.5 elap: 0.0 + (Enter /gpfs1/apps/software/Gaussian16/AVX/g16/l703.exe) + Integral derivatives from FoFJK, PRISM(SPDF). + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Calling FoFJK, ICntrl= 10002127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl=10002127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 10002127 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Leave Link 703 at Tue Oct 1 22:24:15 2024, MaxMem= 4294967296 cpu: 1.5 elap: 0.1 + (Enter /gpfs1/apps/software/Gaussian16/AVX/g16/l716.exe) + Dipole =-8.47448124D-07-1.19272559D-01 1.22035420D-05 + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 7 0.000000626 -0.000620747 0.000000031 + 2 6 -0.000307463 0.000957102 0.000002672 + 3 6 -0.000121356 -0.000382266 -0.000001654 + 4 6 -0.000001132 -0.000450222 -0.000000146 + 5 6 0.000122785 -0.000383601 0.000001717 + 6 6 0.000306511 0.000957708 -0.000002613 + 7 1 0.000092589 -0.000207724 0.000001070 + 8 1 0.000220157 0.000081343 -0.000001659 + 9 1 0.000000018 0.000174765 0.000000101 + 10 1 -0.000220195 0.000081370 0.000001603 + 11 1 -0.000092540 -0.000207729 -0.000001121 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000957708 RMS 0.000310280 + Leave Link 716 at Tue Oct 1 22:24:16 2024, MaxMem= 4294967296 cpu: 0.5 elap: 0.0 + (Enter /gpfs1/apps/software/Gaussian16/AVX/g16/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.000439812 RMS 0.000161514 + Search for a local minimum. + Step number 4 out of a maximum of 57 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .16151D-03 SwitMx=.10000D-02 MixMth= 2 + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 1 2 3 4 + DE= -5.69D-05 DEPred=-4.93D-05 R= 1.15D+00 + TightC=F SS= 1.41D+00 RLast= 2.01D-02 DXNew= 8.4853D-01 6.0353D-02 + Trust test= 1.15D+00 RLast= 2.01D-02 DXMaxT set to 5.05D-01 + ITU= 1 1 1 0 + Eigenvalues --- 0.02208 0.02224 0.02239 0.02246 0.02267 + Eigenvalues --- 0.02292 0.02297 0.02328 0.13691 0.15967 + Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.22513 + Eigenvalues --- 0.24358 0.35261 0.35372 0.35517 0.35589 + Eigenvalues --- 0.36583 0.43960 0.43998 0.47287 0.47367 + Eigenvalues --- 0.52648 0.54348 + En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 + RFO step: Lambda=-5.36594494D-06. + NNeg= 0 NGDIIS= 2 SimSw= 2.50D-01 Rises=F DC= -5.69D-05 SmlDif= 1.00D-05 + NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 + RMS Error= 0.8069505179D-03 NUsed= 2 OKEnD=T EnDIS=F + InvSVX: RCond= 1.01D-04 Info= 0 Equed=N FErr= 1.42D-15 BErr= 0.00D+00 + DidBck=F Rises=F RFO-DIIS coefs: 1.22235 -0.22235 + Iteration 1 RMS(Cart)= 0.00091519 RMS(Int)= 0.00000093 + Iteration 2 RMS(Cart)= 0.00000099 RMS(Int)= 0.00000014 + ITry= 1 IFail=0 DXMaxC= 2.77D-03 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.70084 0.00035 0.00101 0.00015 0.00116 2.70200 + R2 2.70084 0.00035 0.00101 0.00015 0.00116 2.70200 + R3 2.63759 -0.00044 -0.00027 -0.00082 -0.00109 2.63650 + R4 2.09196 0.00004 -0.00008 0.00028 0.00020 2.09217 + R5 2.75747 -0.00017 0.00013 -0.00040 -0.00027 2.75720 + R6 2.09157 -0.00015 -0.00019 -0.00028 -0.00046 2.09110 + R7 2.75745 -0.00017 0.00013 -0.00040 -0.00026 2.75718 + R8 2.08532 0.00017 -0.00063 0.00120 0.00057 2.08588 + R9 2.63760 -0.00044 -0.00027 -0.00082 -0.00109 2.63651 + R10 2.09157 -0.00015 -0.00019 -0.00028 -0.00046 2.09110 + R11 2.09196 0.00004 -0.00008 0.00028 0.00020 2.09217 + A1 2.19463 -0.00019 -0.00127 0.00079 -0.00048 2.19415 + A2 2.03503 0.00002 0.00094 -0.00082 0.00012 2.03515 + A3 2.05759 -0.00025 -0.00156 -0.00037 -0.00194 2.05566 + A4 2.19056 0.00022 0.00062 0.00120 0.00182 2.19238 + A5 2.10994 -0.00003 -0.00089 0.00054 -0.00035 2.10958 + A6 2.06436 0.00020 0.00142 0.00021 0.00163 2.06599 + A7 2.10889 -0.00017 -0.00052 -0.00075 -0.00127 2.10761 + A8 2.08181 0.00021 0.00117 -0.00022 0.00095 2.08276 + A9 2.10069 -0.00010 -0.00059 0.00011 -0.00047 2.10021 + A10 2.10069 -0.00010 -0.00059 0.00011 -0.00047 2.10021 + A11 2.10994 -0.00003 -0.00089 0.00054 -0.00035 2.10959 + A12 2.10889 -0.00017 -0.00052 -0.00075 -0.00127 2.10761 + A13 2.06436 0.00020 0.00142 0.00021 0.00163 2.06599 + A14 2.03502 0.00002 0.00094 -0.00082 0.00012 2.03514 + A15 2.05760 -0.00025 -0.00156 -0.00037 -0.00194 2.05566 + A16 2.19057 0.00022 0.00062 0.00120 0.00182 2.19238 + D1 -0.00002 0.00000 -0.00003 0.00009 0.00006 0.00004 + D2 3.14159 0.00000 0.00002 -0.00001 0.00001 -3.14159 + D3 -0.00006 0.00000 -0.00003 0.00009 0.00006 -0.00001 + D4 3.14154 0.00000 0.00002 -0.00001 0.00001 3.14155 + D5 0.00007 -0.00000 0.00006 -0.00017 -0.00011 -0.00004 + D6 -3.14155 -0.00000 0.00005 -0.00013 -0.00008 3.14156 + D7 -3.14153 -0.00000 0.00000 -0.00006 -0.00006 3.14159 + D8 0.00003 -0.00000 -0.00000 -0.00002 -0.00003 0.00001 + D9 -0.00005 0.00000 -0.00003 0.00009 0.00006 0.00001 + D10 3.14155 0.00000 -0.00003 0.00009 0.00006 -3.14157 + D11 3.14157 0.00000 -0.00003 0.00005 0.00002 -3.14159 + D12 -0.00001 0.00000 -0.00002 0.00005 0.00002 0.00001 + D13 -0.00003 0.00000 -0.00003 0.00009 0.00006 0.00003 + D14 -3.14158 0.00000 -0.00002 0.00005 0.00002 -3.14156 + D15 3.14155 0.00000 -0.00003 0.00009 0.00006 -3.14157 + D16 0.00000 0.00000 -0.00003 0.00005 0.00002 0.00002 + D17 0.00008 -0.00000 0.00006 -0.00017 -0.00011 -0.00003 + D18 -3.14152 -0.00000 0.00000 -0.00007 -0.00006 -3.14158 + D19 -3.14155 -0.00000 0.00005 -0.00013 -0.00008 3.14156 + D20 0.00003 -0.00000 -0.00000 -0.00002 -0.00003 0.00001 + Item Value Threshold Converged? + Maximum Force 0.000440 0.000450 YES + RMS Force 0.000162 0.000300 YES + Maximum Displacement 0.002767 0.001800 NO + RMS Displacement 0.000915 0.001200 YES + Predicted change in Energy=-2.683051D-06 + Lowest energy point so far. Saving SCF results. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Tue Oct 1 22:24:16 2024, MaxMem= 4294967296 cpu: 0.2 elap: 0.0 + (Enter /gpfs1/apps/software/Gaussian16/AVX/g16/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -0.000034 -1.379760 -0.000006 + 2 6 0 -1.272396 -0.727436 0.000008 + 3 6 0 -1.259289 0.667678 -0.000019 + 4 6 0 0.000035 1.404509 -0.000006 + 5 6 0 1.259317 0.667620 0.000021 + 6 6 0 1.272363 -0.727498 0.000003 + 7 1 0 -2.178460 -1.363658 0.000002 + 8 1 0 -2.227947 1.202643 -0.000043 + 9 1 0 0.000061 2.508310 -0.000009 + 10 1 0 2.228001 1.202538 0.000061 + 11 1 0 2.178396 -1.363763 0.000031 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 N 0.000000 + 2 C 1.429837 0.000000 + 3 C 2.403690 1.395175 0.000000 + 4 C 2.784269 2.482795 1.459048 0.000000 + 5 C 2.403691 2.890632 2.518607 1.459039 0.000000 + 6 C 1.429839 2.544759 2.890636 2.482795 1.395179 + 7 H 2.178485 1.107127 2.229619 3.522583 3.993044 + 8 H 3.410630 2.153666 1.106564 2.237109 3.528067 + 9 H 3.888070 3.476953 2.230223 1.103801 2.230217 + 10 H 3.410631 3.997197 3.528069 2.237101 1.106565 + 11 H 2.178489 3.508971 3.993048 3.522582 2.229624 + 6 7 8 9 10 + 6 C 0.000000 + 7 H 3.508971 0.000000 + 8 H 3.997200 2.566778 0.000000 + 9 H 3.476954 4.442757 2.582400 0.000000 + 10 H 2.153668 5.099241 4.455948 2.582393 0.000000 + 11 H 1.107126 4.356856 5.099245 4.442757 2.566780 + 11 + 11 H 0.000000 + Symmetry turned off by external request. + Stoichiometry C5H5N + Framework group C1[X(C5H5N)] + Deg. of freedom 27 + Full point group C1 NOp 1 + Rotational constants (GHZ): 5.8292583 5.2378562 2.7588778 + Leave Link 202 at Tue Oct 1 22:24:16 2024, MaxMem= 4294967296 cpu: 0.0 elap: 0.0 + (Enter /gpfs1/apps/software/Gaussian16/AVX/g16/l301.exe) + Standard basis: STO-3G (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + 35 basis functions, 105 primitive gaussians, 35 cartesian basis functions + 21 alpha electrons 21 beta electrons + nuclear repulsion energy 198.8469603971 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 1 integral format. + Two-electron integral symmetry is turned off. + Leave Link 301 at Tue Oct 1 22:24:16 2024, MaxMem= 4294967296 cpu: 0.6 elap: 0.0 + (Enter /gpfs1/apps/software/Gaussian16/AVX/g16/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 35 RedAO= T EigKep= 1.98D-01 NBF= 35 + NBsUse= 35 1.00D-06 EigRej= -1.00D+00 NBFU= 35 + Leave Link 302 at Tue Oct 1 22:24:16 2024, MaxMem= 4294967296 cpu: 1.4 elap: 0.1 + (Enter /gpfs1/apps/software/Gaussian16/AVX/g16/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Tue Oct 1 22:24:16 2024, MaxMem= 4294967296 cpu: 0.5 elap: 0.0 + (Enter /gpfs1/apps/software/Gaussian16/AVX/g16/l308.exe) + Leave Link 308 at Tue Oct 1 22:24:16 2024, MaxMem= 4294967296 cpu: 0.5 elap: 0.0 + (Enter /gpfs1/apps/software/Gaussian16/AVX/g16/l401.exe) + Initial guess from the checkpoint file: "Pyridine.chk" + B after Tr= 0.000000 -0.000046 0.000000 + Rot= 1.000000 0.000000 -0.000001 -0.000000 Ang= 0.00 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Leave Link 401 at Tue Oct 1 22:24:16 2024, MaxMem= 4294967296 cpu: 1.2 elap: 0.1 + (Enter /gpfs1/apps/software/Gaussian16/AVX/g16/l502.exe) + Keep R1 ints in memory in canonical form, NReq=3439276. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 630 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Two-electron integral symmetry not used. + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + NGot= 4294967296 LenX= 4294764608 LenY= 4294762942 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + + Cycle 1 Pass 1 IDiag 1: + E= -243.595577384541 + DIIS: error= 1.06D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -243.595577384541 IErMin= 1 ErrMin= 1.06D-04 + ErrMax= 1.06D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.26D-07 BMatP= 4.26D-07 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.06D-03 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.867 Goal= None Shift= 0.000 + RMSDP=3.42D-05 MaxDP=3.18D-04 OVMax= 0.00D+00 + + Cycle 2 Pass 1 IDiag 1: + E= -243.595578226232 Delta-E= -0.000000841691 Rises=F Damp=F + DIIS: error= 2.98D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -243.595578226232 IErMin= 2 ErrMin= 2.98D-05 + ErrMax= 2.98D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.56D-08 BMatP= 4.26D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.233D+00 0.123D+01 + Coeff: -0.233D+00 0.123D+01 + Gap= 0.500 Goal= None Shift= 0.000 + RMSDP=1.54D-05 MaxDP=1.95D-04 DE=-8.42D-07 OVMax= 0.00D+00 + + Cycle 3 Pass 1 IDiag 1: + E= -243.595578324349 Delta-E= -0.000000098117 Rises=F Damp=F + DIIS: error= 1.38D-05 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -243.595578324349 IErMin= 3 ErrMin= 1.38D-05 + ErrMax= 1.38D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.69D-09 BMatP= 4.56D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.127D+00 0.356D+00 0.771D+00 + Coeff: -0.127D+00 0.356D+00 0.771D+00 + Gap= 0.500 Goal= None Shift= 0.000 + RMSDP=4.48D-06 MaxDP=5.14D-05 DE=-9.81D-08 OVMax= 0.00D+00 + + Cycle 4 Pass 1 IDiag 1: + E= -243.595578337982 Delta-E= -0.000000013632 Rises=F Damp=F + DIIS: error= 6.09D-06 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -243.595578337982 IErMin= 4 ErrMin= 6.09D-06 + ErrMax= 6.09D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.76D-10 BMatP= 7.69D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.472D-01-0.179D+00-0.204D+00 0.134D+01 + Coeff: 0.472D-01-0.179D+00-0.204D+00 0.134D+01 + Gap= 0.500 Goal= None Shift= 0.000 + RMSDP=2.55D-06 MaxDP=2.83D-05 DE=-1.36D-08 OVMax= 0.00D+00 + + Cycle 5 Pass 1 IDiag 1: + E= -243.595578340736 Delta-E= -0.000000002755 Rises=F Damp=F + DIIS: error= 2.43D-06 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -243.595578340736 IErMin= 5 ErrMin= 2.43D-06 + ErrMax= 2.43D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.71D-10 BMatP= 5.76D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.177D-01-0.463D-01-0.135D+00 0.816D-01 0.108D+01 + Coeff: 0.177D-01-0.463D-01-0.135D+00 0.816D-01 0.108D+01 + Gap= 0.500 Goal= None Shift= 0.000 + RMSDP=1.06D-06 MaxDP=1.09D-05 DE=-2.75D-09 OVMax= 0.00D+00 + + Cycle 6 Pass 1 IDiag 1: + E= -243.595578341368 Delta-E= -0.000000000632 Rises=F Damp=F + DIIS: error= 1.45D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -243.595578341368 IErMin= 6 ErrMin= 1.45D-06 + ErrMax= 1.45D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.50D-11 BMatP= 1.71D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.131D-01 0.530D-01 0.338D-01-0.327D+00-0.184D+00 0.144D+01 + Coeff: -0.131D-01 0.530D-01 0.338D-01-0.327D+00-0.184D+00 0.144D+01 + Gap= 0.500 Goal= None Shift= 0.000 + RMSDP=7.99D-07 MaxDP=1.09D-05 DE=-6.32D-10 OVMax= 0.00D+00 + + Cycle 7 Pass 1 IDiag 1: + E= -243.595578341578 Delta-E= -0.000000000209 Rises=F Damp=F + DIIS: error= 3.55D-07 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -243.595578341578 IErMin= 7 ErrMin= 3.55D-07 + ErrMax= 3.55D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.62D-12 BMatP= 3.50D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.251D-02-0.125D-01-0.484D-02 0.134D+00-0.179D+00-0.314D+00 + Coeff-Com: 0.137D+01 + Coeff: 0.251D-02-0.125D-01-0.484D-02 0.134D+00-0.179D+00-0.314D+00 + Coeff: 0.137D+01 + Gap= 0.500 Goal= None Shift= 0.000 + RMSDP=2.05D-07 MaxDP=2.48D-06 DE=-2.09D-10 OVMax= 0.00D+00 + + Cycle 8 Pass 1 IDiag 1: + E= -243.595578341591 Delta-E= -0.000000000014 Rises=F Damp=F + DIIS: error= 6.40D-08 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -243.595578341591 IErMin= 8 ErrMin= 6.40D-08 + ErrMax= 6.40D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.42D-13 BMatP= 3.62D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.674D-03-0.292D-02-0.133D-02 0.213D-01-0.157D-01-0.668D-01 + Coeff-Com: 0.327D-01 0.103D+01 + Coeff: 0.674D-03-0.292D-02-0.133D-02 0.213D-01-0.157D-01-0.668D-01 + Coeff: 0.327D-01 0.103D+01 + Gap= 0.500 Goal= None Shift= 0.000 + RMSDP=3.62D-08 MaxDP=4.18D-07 DE=-1.39D-11 OVMax= 0.00D+00 + + Cycle 9 Pass 1 IDiag 1: + E= -243.595578341592 Delta-E= -0.000000000001 Rises=F Damp=F + DIIS: error= 1.47D-08 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -243.595578341592 IErMin= 9 ErrMin= 1.47D-08 + ErrMax= 1.47D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.27D-14 BMatP= 1.42D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.273D-03 0.136D-02 0.779D-03-0.153D-01 0.193D-01 0.477D-01 + Coeff-Com: -0.174D+00 0.440D-01 0.108D+01 + Coeff: -0.273D-03 0.136D-02 0.779D-03-0.153D-01 0.193D-01 0.477D-01 + Coeff: -0.174D+00 0.440D-01 0.108D+01 + Gap= 0.500 Goal= None Shift= 0.000 + RMSDP=9.06D-09 MaxDP=1.14D-07 DE=-9.09D-13 OVMax= 0.00D+00 + + SCF Done: E(RHF) = -243.595578342 A.U. after 9 cycles + NFock= 9 Conv=0.91D-08 -V/T= 2.0110 + KE= 2.409537583676D+02 PE=-9.660255796200D+02 EE= 2.826292825137D+02 + Leave Link 502 at Tue Oct 1 22:24:16 2024, MaxMem= 4294967296 cpu: 1.4 elap: 0.1 + (Enter /gpfs1/apps/software/Gaussian16/AVX/g16/l801.exe) + Windowed orbitals will be sorted by symmetry type. + Range of M.O.s used for correlation: 7 35 + NBasis= 35 NAE= 21 NBE= 21 NFC= 6 NFV= 0 + NROrb= 29 NOA= 15 NOB= 15 NVA= 14 NVB= 14 + MOs do not have abelian symmetry and doing EOM, so symmetry turned off. + Leave Link 801 at Tue Oct 1 22:24:16 2024, MaxMem= 4294967296 cpu: 0.5 elap: 0.0 + (Enter /gpfs1/apps/software/Gaussian16/AVX/g16/l804.exe) + Closed-shell transformation, MDV= 4294967296 ITran=4 ISComp=1. + Semi-Direct transformation. + ModeAB= 2 MOrb= 15 LenV= 4294822077 + LASXX= 100380 LTotXX= 100380 LenRXX= 100380 + LTotAB= 118350 MaxLAS= 274050 LenRXY= 274050 + NonZer= 285795 LenScr= 786432 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 1160862 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 16 + JobTyp=0 Pass 1: I= 1 to 15. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Begin second half transformation for I= 10. + Begin second half transformation for I= 10. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.2072955608D-01 E2= -0.3977859930D-01 + alpha-beta T2 = 0.1473555214D+00 E2= -0.2939096365D+00 + beta-beta T2 = 0.2072955608D-01 E2= -0.3977859930D-01 + ANorm= 0.1090327764D+01 + E2 = -0.3734668351D+00 EUMP2 = -0.24396904517670D+03 + Reading number of states per Irrep for EOM-CCSD + List of states: + Singlets 2 + Triplets 0 + Recovering and transforming amplitudes from chk file. + Old Z-amplitudes found on chk file. + B after Tr= 0.000000 -0.000046 0.000000 + Rot= 1.000000 0.000000 -0.000001 -0.000000 Ang= 0.00 deg. + Alpha occ Sing. vals= 1.000234D+00 1.000226D+00 1.000139D+00 1.000117D+00 1.000106D+00 1.000077D+00 1.000058D+00 1.000038D+00 1.000006D+00 1.000002D+00 + Alpha occ Sing. vals= 9.999999D-01 9.999954D-01 9.999930D-01 9.999904D-01 9.999679D-01 9.999071D-01 9.998931D-01 9.998830D-01 9.998634D-01 9.998029D-01 + Alpha occ Sing. vals= 9.997585D-01 + Alpha occ NOrbO= 21 NOrbN= 21 NSVal= 21 ThrEig= 0.900000. + TrMax= 1.000000D+00 PrMax= 1.000000D+00 Trace(Pr)= 1.500000D+01 + B after Tr= 0.000000 -0.000046 0.000000 + Rot= 1.000000 0.000000 -0.000001 -0.000000 Ang= 0.00 deg. + Alpha virt Sing. vals= 1.000648D+00 1.000645D+00 1.000304D+00 1.000153D+00 1.000127D+00 1.000106D+00 9.999441D-01 9.999260D-01 9.998971D-01 9.998699D-01 + Alpha virt Sing. vals= 9.996234D-01 9.995816D-01 9.992764D-01 9.992646D-01 + Alpha virt NOrbO= 14 NOrbN= 14 NSVal= 14 ThrEig= 0.900000. + TrMax= 1.000000D+00 PrMax= 1.000000D+00 Trace(Pr)= 1.400000D+01 + SameBS: scalars match. + SameBS: integer vectors match. + SameBS: real vectors do not match. + Recover EOM right eigenvectors from chk file. + Ignore left eigenvectors on chk file -- will use converged right evecs as guess. + Leave Link 804 at Tue Oct 1 22:24:17 2024, MaxMem= 4294967296 cpu: 5.1 elap: 0.3 + (Enter /gpfs1/apps/software/Gaussian16/AVX/g16/l913.exe) + CIDS: MDV= 4294967296. + Frozen-core window: NFC= 6 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Amplitudes recovered. + Z-Amplitudes recovered. + Using DD4RQ for all iterations. + Keep R2 and R3 ints in memory in canonical form, NReq=3641088. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 630 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Two-electron integral symmetry not used. + CIDS: In Core Option IDoMem= 1. + Coupled Cluster theory with single and double substitutions + =========================================================== + Iterations= 50 Convergence= 0.100D-07 + Produce multiple copies of IABC intergrals + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Maximum subspace dimension= 5 + A-vector RMS= 2.1426030D-05 Max= 1.6317623D-04 conv= 1.00D-06. + RLE energy= -0.4467374851 + DE(Corr)= -0.44673595 E(Corr)= -244.04231429 + NORM(A)= 0.11508471D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + A-vector RMS= 1.1542452D-05 Max= 3.6715431D-05 conv= 1.00D-06. + RLE energy= -0.4467318913 + DE(Corr)= -0.44673323 E(CORR)= -244.04231157 Delta= 2.72D-06 + NORM(A)= 0.11508452D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + A-vector RMS= 3.6464007D-06 Max= 2.8487441D-05 conv= 1.00D-06. + RLE energy= -0.4467331006 + DE(Corr)= -0.44673290 E(CORR)= -244.04231124 Delta= 3.28D-07 + NORM(A)= 0.11508477D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + A-vector RMS= 2.4990788D-06 Max= 1.0509354D-05 conv= 1.00D-06. + RLE energy= -0.4467332986 + DE(Corr)= -0.44673306 E(CORR)= -244.04231140 Delta=-1.59D-07 + NORM(A)= 0.11508486D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + A-vector RMS= 4.3734223D-07 Max= 3.1668785D-06 conv= 1.00D-06. + RLE energy= -0.4467334085 + DE(Corr)= -0.44673333 E(CORR)= -244.04231168 Delta=-2.74D-07 + NORM(A)= 0.11508490D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + A-vector RMS= 2.2637913D-07 Max= 9.5305470D-07 conv= 1.00D-06. + RLE energy= -0.4467334267 + DE(Corr)= -0.44673340 E(CORR)= -244.04231174 Delta=-6.73D-08 + NORM(A)= 0.11508491D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + A-vector RMS= 6.0691635D-08 Max= 2.3320936D-07 conv= 1.00D-06. + RLE energy= -0.4467334475 + DE(Corr)= -0.44673344 E(CORR)= -244.04231178 Delta=-3.67D-08 + NORM(A)= 0.11508491D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + A-vector RMS= 2.8176538D-08 Max= 1.0787985D-07 conv= 1.00D-06. + RLE energy= -0.4467334481 + DE(Corr)= -0.44673344 E(CORR)= -244.04231179 Delta=-5.86D-09 + NORM(A)= 0.11508491D+01 + CI/CC converged in 8 iterations to DelEn=-5.86D-09 Conv= 1.00D-08 ErrA1= 2.82D-08 Conv= 1.00D-06 + Wavefunction amplitudes converged. E(Corr)= -244.04231179 + Dominant configurations: + *********************** + Spin Case I J A B Value + ABAB 20 20 23 23 -0.151110D+00 + ABAB 20 21 22 23 -0.103158D+00 + ABAB 21 20 23 22 -0.103158D+00 + ABAB 21 21 22 22 -0.190369D+00 + Largest amplitude= 1.90D-01 + + Z-amplitude iterations + + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Restarting extrapolation. + Maximum subspace dimension= 5 + A-vector RMS= 1.7203944D-05 Max= 1.2843789D-04 conv= 1.00D-06. + RLE energy= -0.4259971164 + DE(Z)= -0.42599681 E(Z)= -244.02157515 Delta= 2.07D-02 + NORM(A)= 0.11395247D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + A-vector RMS= 8.9183532D-06 Max= 2.6917355D-05 conv= 1.00D-06. + RLE energy= -0.4259922038 + DE(Z)= -0.42599325 E(Z)= -244.02157159 Delta= 3.56D-06 + NORM(A)= 0.11395231D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + A-vector RMS= 2.9683138D-06 Max= 2.5402179D-05 conv= 1.00D-06. + RLE energy= -0.4259930410 + DE(Z)= -0.42599298 E(Z)= -244.02157132 Delta= 2.75D-07 + NORM(A)= 0.11395249D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + A-vector RMS= 1.9738469D-06 Max= 8.2879680D-06 conv= 1.00D-06. + RLE energy= -0.4259931219 + DE(Z)= -0.42599298 E(Z)= -244.02157132 Delta= 4.48D-10 + NORM(A)= 0.11395256D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + A-vector RMS= 3.6440085D-07 Max= 3.2446680D-06 conv= 1.00D-06. + RLE energy= -0.4259932027 + DE(Z)= -0.42599316 E(Z)= -244.02157150 Delta=-1.78D-07 + NORM(A)= 0.11395259D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + A-vector RMS= 1.9033128D-07 Max= 8.1793652D-07 conv= 1.00D-06. + RLE energy= -0.4259931871 + DE(Z)= -0.42599318 E(Z)= -244.02157152 Delta=-2.24D-08 + NORM(A)= 0.11395260D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + A-vector RMS= 4.8001389D-08 Max= 2.3736201D-07 conv= 1.00D-06. + RLE energy= -0.4259931999 + DE(Z)= -0.42599320 E(Z)= -244.02157154 Delta=-1.82D-08 + NORM(A)= 0.11395260D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + A-vector RMS= 2.1483491D-08 Max= 7.2587593D-08 conv= 1.00D-06. + RLE energy= -0.4259931979 + DE(Z)= -0.42599320 E(Z)= -244.02157154 Delta=-6.34D-11 + NORM(A)= 0.11395260D+01 + CI/CC converged in 8 iterations to DelEn=-6.34D-11 Conv= 1.00D-08 ErrA1= 2.15D-08 Conv= 1.00D-06 + Z-amplitudes converged. + + ====================================== + + EOM-CCSD + + ====================================== + + Processing Closed Shell Singlets + + ***************************************************** + Starting Irrep 1 + Dimension of the space: + Singles AA= 210, Singles BB= 210, Doubles AA= 9555, + Doubles AB= 44100, Doubles BB= 9555, Total= 44310 + EnOnly = F DoTwo = F, DoSame = F, DoRgt = T, DoLft = F, DoTrip = F, + MSek = 2, InMSek = 2, MConv = 2, MaxMI = 40, Conv = 1.00D-06 + + Right Eigenvector. + + Vector Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Vector Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 2, NOld= 0, NNew= 2 + Right eigenvalues (eV) at iteration 1 + Root 1 = 4.332679215630 + Root 2 = 5.558975433025 + Norms of the Right Residuals + Root I= 1 Norm= 5.55D-04 Max= 1.41D-04 + Root I= 2 Norm= 4.54D-04 Max= 7.61D-05 + New vectors created: 2 + + Right Eigenvector. + + Vector Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Vector Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 4, NOld= 2, NNew= 2 + Right eigenvalues (eV) at iteration 2 + Root 1 = 4.333232700246 + Root 2 = 5.558957618937 + Norms of the Right Residuals + Root I= 1 Norm= 2.51D-04 Max= 3.75D-05 + Root I= 2 Norm= 1.84D-04 Max= 3.01D-05 + New vectors created: 2 + + Right Eigenvector. + + Vector Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Vector Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 6, NOld= 4, NNew= 2 + Right eigenvalues (eV) at iteration 3 + Root 1 = 4.333096941629 + Root 2 = 5.558890563287 + Norms of the Right Residuals + Root I= 1 Norm= 1.04D-04 Max= 2.30D-05 + Root I= 2 Norm= 8.76D-05 Max= 2.46D-05 + New vectors created: 2 + + Right Eigenvector. + + Vector Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Vector Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 8, NOld= 6, NNew= 2 + Right eigenvalues (eV) at iteration 4 + Root 1 = 4.333114357185 + Root 2 = 5.558961471712 + Norms of the Right Residuals + Root I= 1 Norm= 4.12D-05 Max= 6.16D-06 + Root I= 2 Norm= 4.99D-05 Max= 9.72D-06 + New vectors created: 2 + + Right Eigenvector. + + Vector Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Vector Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 10, NOld= 8, NNew= 2 + Right eigenvalues (eV) at iteration 5 + Root 1 = 4.333104195789 + Root 2 = 5.558923017263 + Norms of the Right Residuals + Root I= 1 Norm= 1.71D-05 Max= 3.03D-06 + Root I= 2 Norm= 2.17D-05 Max= 3.17D-06 + New vectors created: 2 + + Right Eigenvector. + + Vector Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Vector Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 12, NOld= 10, NNew= 2 + Right eigenvalues (eV) at iteration 6 + Root 1 = 4.333119988219 + Root 2 = 5.558946916875 + Norms of the Right Residuals + Root I= 1 Norm= 7.52D-06 Max= 1.02D-06 + Root I= 2 Norm= 9.27D-06 Max= 1.46D-06 + New vectors created: 2 + + Right Eigenvector. + + Vector Nr. 13 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Vector Nr. 14 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 14, NOld= 12, NNew= 2 + Right eigenvalues (eV) at iteration 7 + Root 1 = 4.333121171492 + Root 2 = 5.558931163320 + Norms of the Right Residuals + Root I= 1 Norm= 2.81D-06 Max= 5.66D-07 + Root I= 2 Norm= 3.44D-06 Max= 5.00D-07 + New vectors created: 2 + + Right Eigenvector. + + Vector Nr. 15 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Vector Nr. 16 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 16, NOld= 14, NNew= 2 + Right eigenvalues (eV) at iteration 8 + Root 1 = 4.333123452896 + Root 2 = 5.558937407074 + Norms of the Right Residuals + Root I= 1 Norm= 1.28D-06 Max= 1.25D-07 + Root I= 2 Norm= 1.24D-06 Max= 2.28D-07 + New vectors created: 2 + + Right Eigenvector. + + Vector Nr. 17 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Vector Nr. 18 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 18, NOld= 16, NNew= 2 + Right eigenvalues (eV) at iteration 9 + Root 1 = 4.333124008656 + Root 2 = 5.558935186046 + Norms of the Right Residuals + Root I= 1 Norm= 5.57D-07 Max= 1.28D-07 + Root I= 2 Norm= 5.19D-07 Max= 9.85D-08 + New vectors created: 2 + DoRgt = F, DoLft = T + + Left Eigenvector. + + Vector Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Vector Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 2, NOld= 0, NNew= 2 + Left eigenvalues (eV) at iteration 1 + Root 1 = 4.319078688954 + Root 2 = 5.109276835689 + Norms of the Left Residuals + Root I= 1 Norm= 5.51D-02 Max= 1.13D-02 + Root I= 2 Norm= 8.38D-02 Max= 2.65D-02 + New vectors created: 2 + + Left Eigenvector. + + Vector Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Vector Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 4, NOld= 2, NNew= 2 + Left eigenvalues (eV) at iteration 2 + Root 1 = 4.381027381518 + Root 2 = 5.579242807693 + Norms of the Left Residuals + Root I= 1 Norm= 1.75D-02 Max= 3.54D-03 + Root I= 2 Norm= 2.18D-02 Max= 1.94D-03 + New vectors created: 2 + + Left Eigenvector. + + Vector Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Vector Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 6, NOld= 4, NNew= 2 + Left eigenvalues (eV) at iteration 3 + Root 1 = 4.341896665166 + Root 2 = 5.560003219760 + Norms of the Left Residuals + Root I= 1 Norm= 6.86D-03 Max= 1.45D-03 + Root I= 2 Norm= 5.27D-03 Max= 7.09D-04 + New vectors created: 2 + + Left Eigenvector. + + Vector Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Vector Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 8, NOld= 6, NNew= 2 + Left eigenvalues (eV) at iteration 4 + Root 1 = 4.334801910944 + Root 2 = 5.558896983930 + Norms of the Left Residuals + Root I= 1 Norm= 3.12D-03 Max= 6.08D-04 + Root I= 2 Norm= 1.14D-03 Max= 9.48D-05 + New vectors created: 2 + + Left Eigenvector. + + Vector Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Vector Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 10, NOld= 8, NNew= 2 + Left eigenvalues (eV) at iteration 5 + Root 1 = 4.333180247704 + Root 2 = 5.559001660273 + Norms of the Left Residuals + Root I= 1 Norm= 1.28D-03 Max= 2.04D-04 + Root I= 2 Norm= 3.91D-04 Max= 5.53D-05 + New vectors created: 2 + + Left Eigenvector. + + Vector Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Vector Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 12, NOld= 10, NNew= 2 + Left eigenvalues (eV) at iteration 6 + Root 1 = 4.332973336120 + Root 2 = 5.558927587512 + Norms of the Left Residuals + Root I= 1 Norm= 5.36D-04 Max= 1.19D-04 + Root I= 2 Norm= 1.29D-04 Max= 1.45D-05 + New vectors created: 2 + + Left Eigenvector. + + Vector Nr. 13 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Vector Nr. 14 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 14, NOld= 12, NNew= 2 + Left eigenvalues (eV) at iteration 7 + Root 1 = 4.332972971436 + Root 2 = 5.558937031926 + Norms of the Left Residuals + Root I= 1 Norm= 2.39D-04 Max= 4.25D-05 + Root I= 2 Norm= 4.81D-05 Max= 8.41D-06 + New vectors created: 2 + + Left Eigenvector. + + Vector Nr. 15 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Vector Nr. 16 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 16, NOld= 14, NNew= 2 + Left eigenvalues (eV) at iteration 8 + Root 1 = 4.333055394666 + Root 2 = 5.558936241989 + Norms of the Left Residuals + Root I= 1 Norm= 9.83D-05 Max= 1.64D-05 + Root I= 2 Norm= 2.05D-05 Max= 3.10D-06 + New vectors created: 2 + + Left Eigenvector. + + Vector Nr. 17 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Vector Nr. 18 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 18, NOld= 16, NNew= 2 + Left eigenvalues (eV) at iteration 9 + Root 1 = 4.333091840389 + Root 2 = 5.558936023041 + Norms of the Left Residuals + Root I= 1 Norm= 4.17D-05 Max= 6.39D-06 + Root I= 2 Norm= 9.69D-06 Max= 1.57D-06 + New vectors created: 2 + + Left Eigenvector. + + Vector Nr. 19 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Vector Nr. 20 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 20, NOld= 18, NNew= 2 + Left eigenvalues (eV) at iteration 10 + Root 1 = 4.333107643861 + Root 2 = 5.558935387652 + Norms of the Left Residuals + Root I= 1 Norm= 1.86D-05 Max= 2.70D-06 + Root I= 2 Norm= 4.30D-06 Max= 4.77D-07 + New vectors created: 2 + + Left Eigenvector. + + Vector Nr. 21 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Vector Nr. 22 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 22, NOld= 20, NNew= 2 + Left eigenvalues (eV) at iteration 11 + Root 1 = 4.333118783458 + Root 2 = 5.558935898038 + Norms of the Left Residuals + Root I= 1 Norm= 8.50D-06 Max= 1.52D-06 + Root I= 2 Norm= 2.01D-06 Max= 2.48D-07 + New vectors created: 2 + + Left Eigenvector. + + Vector Nr. 23 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Vector Nr. 24 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 24, NOld= 22, NNew= 2 + Left eigenvalues (eV) at iteration 12 + Root 1 = 4.333123986347 + Root 2 = 5.558935811171 + Norms of the Left Residuals + Root I= 1 Norm= 3.49D-06 Max= 5.05D-07 + Root I= 2 Norm= 8.00D-07 Max= 8.13D-08 + New vectors created: 1 + + Left Eigenvector. + + Vector Nr. 25 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 25, NOld= 24, NNew= 1 + Left eigenvalues (eV) at iteration 13 + Root 1 = 4.333123978948 + Root 2 = 5.558935811171 + Norms of the Left Residuals + Root I= 1 Norm= 1.06D-06 Max= 1.05D-07 + Root I= 2 Norm= 8.00D-07 Max= 8.13D-08 + New vectors created: 1 + Final Eigenvalues for Irrep 1: + Root Hartree eV nm + 1 0.159239377323 4.333124008656 286.131190042934 + 2 0.204287109217 5.558935186046 223.035867069045 + + ============================================== + + EOM-CCSD transition properties + + ============================================== + Ground to excited state transition electric dipole moments (Au): + state X Y Z Dip. S. Osc. + 1 -0.0000 0.0000 -0.2106 0.0484 0.0051 + 2 0.0431 -0.0000 0.0000 0.0023 0.0003 + Excited to ground state transition electric dipole moments (Au): + state X Y Z Dip. S. Osc. + 1 -0.0000 0.0000 -0.2300 0.0484 0.0051 + 2 0.0533 -0.0000 0.0000 0.0023 0.0003 + Ground to excited state transition velocity dipole moments (Au): + state X Y Z Dip. S. Osc. + 1 -0.0000 0.0000 -0.1018 0.0113 0.0475 + 2 0.0004 -0.0000 0.0000 0.0000 0.0000 + Excited to ground state transition velocity dipole moments (Au): + state X Y Z Dip. S. Osc. + 1 0.0000 0.0000 -0.1115 0.0113 0.0475 + 2 0.0057 -0.0000 0.0000 0.0000 0.0000 + Ground to excited state transition magnetic dipole moments (Au): + state X Y Z + 1 1.0958 -0.0000 0.0000 + 2 0.0000 0.0000 -0.0188 + Excited to ground state transition magnetic dipole moments (Au): + state X Y Z + 1 1.2017 -0.0000 0.0000 + 2 -0.0000 0.0000 -0.0057 + 1/2[<0|del|b>* + (<0|rxdel|b>*)*] + Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) + state XX YY ZZ R(velocity) + 1 -0.0003 -0.0000 -0.0038 -0.0013 + 2 0.0000 -0.0000 -0.0000 -0.0000 + 1/2[<0|r|b>* + (<0|rxdel|b>*)*] + Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) + state XX YY ZZ R(length) + 1 -0.0015 -0.0000 -0.0012 -0.0009 + 2 0.0000 -0.0000 -0.0000 -0.0000 + 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) + state X Y Z Dip. S. Osc.(frdel) + 1 0.0000 -0.0000 -0.0234 0.0234 0.0156 + 2 -0.0001 -0.0000 -0.0000 0.0001 0.0001 + + Excitation energies and oscillator strengths: + + ---------------------------------------------- + Excited State 1: Singlet-?Sym 4.3331 eV 286.13 nm f=0.0051 + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 19 1 22 1 0.633072 + 19 1 24 1 0.106715 + Beta Singles Amplitudes + I SymI A SymA Value + 19 1 22 1 0.633072 + 19 1 24 1 0.106715 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 19 1 21 1 22 1 22 1 -0.193381 + 21 1 19 1 22 1 22 1 -0.193381 + Left Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 19 1 22 1 0.628343 + 19 1 24 1 0.116158 + Beta Singles Amplitudes + I SymI A SymA Value + 19 1 22 1 0.628343 + 19 1 24 1 0.116158 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 19 1 21 1 22 1 22 1 -0.194642 + 21 1 19 1 22 1 22 1 -0.194642 + Total Energy, E(EOM-CCSD) = -243.883072409 + + ---------------------------------------------- + Excited State 2: Singlet-?Sym 5.5589 eV 223.04 nm f=0.0003 + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 20 1 22 1 0.472540 + 21 1 23 1 -0.447744 + Beta Singles Amplitudes + I SymI A SymA Value + 20 1 22 1 0.472540 + 21 1 23 1 -0.447744 + Left Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 20 1 22 1 0.460205 + 21 1 23 1 -0.433825 + Beta Singles Amplitudes + I SymI A SymA Value + 20 1 22 1 0.460205 + 21 1 23 1 -0.433825 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 17 1 20 1 22 1 22 1 -0.105114 + 17 1 21 1 22 1 23 1 -0.109208 + 17 1 21 1 23 1 22 1 -0.104333 + 20 1 17 1 22 1 22 1 -0.105114 + 20 1 21 1 22 1 24 1 0.105755 + 20 1 21 1 24 1 22 1 0.104509 + 21 1 17 1 22 1 23 1 -0.104333 + 21 1 17 1 23 1 22 1 -0.109208 + 21 1 20 1 22 1 24 1 0.104509 + 21 1 20 1 24 1 22 1 0.105755 + Ground to excited state transition densities written to RWF 633 + SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=2 NState= 2 LETran= 78. + + EOM-CCSD Z-AMPLITUDE ITERATIONS + + + State 1 of Irrep 1 + + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + Restarting extrapolation. + Maximum subspace dimension= 5 + A-vector RMS= 4.0765863D-03 Max= 2.5535852D-02 conv= 1.00D-06. + RLE energy= -0.3218735125 + DE(Z)= -0.31978578 E(Z)= -243.91536412 Delta= 1.06D-01 + NORM(A)= 0.10965162D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + A-vector RMS= 3.4724925D-03 Max= 2.0004511D-02 conv= 1.00D-06. + RLE energy= -0.3427246064 + DE(Z)= -0.33752142 E(Z)= -243.93309976 Delta=-1.77D-02 + NORM(A)= 0.11157489D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + A-vector RMS= 9.0512547D-04 Max= 6.5366153D-03 conv= 1.00D-06. + RLE energy= -0.3454052853 + DE(Z)= -0.34222901 E(Z)= -243.93780736 Delta=-4.71D-03 + NORM(A)= 0.11206807D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + A-vector RMS= 2.8644253D-04 Max= 2.9777244D-03 conv= 1.00D-06. + RLE energy= -0.3456866619 + DE(Z)= -0.34528132 E(Z)= -243.94085966 Delta=-3.05D-03 + NORM(A)= 0.11230872D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + A-vector RMS= 1.4334192D-04 Max= 1.1059780D-03 conv= 1.00D-06. + RLE energy= -0.3456591565 + DE(Z)= -0.34564172 E(Z)= -243.94122007 Delta=-3.60D-04 + NORM(A)= 0.11233114D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + A-vector RMS= 3.2366629D-05 Max= 2.8626036D-04 conv= 1.00D-06. + RLE energy= -0.3456055522 + DE(Z)= -0.34564254 E(Z)= -243.94122088 Delta=-8.12D-07 + NORM(A)= 0.11232940D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + A-vector RMS= 1.4501433D-05 Max= 7.1980977D-05 conv= 1.00D-06. + RLE energy= -0.3456303030 + DE(Z)= -0.34563671 E(Z)= -243.94121505 Delta= 5.83D-06 + NORM(A)= 0.11232898D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + A-vector RMS= 6.2450376D-06 Max= 3.2614699D-05 conv= 1.00D-06. + RLE energy= -0.3456292511 + DE(Z)= -0.34562969 E(Z)= -243.94120803 Delta= 7.02D-06 + NORM(A)= 0.11232795D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + A-vector RMS= 1.7636712D-06 Max= 8.4683742D-06 conv= 1.00D-06. + RLE energy= -0.3456335814 + DE(Z)= -0.34563304 E(Z)= -243.94121138 Delta=-3.35D-06 + NORM(A)= 0.11232839D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + A-vector RMS= 5.4904710D-07 Max= 3.8010723D-06 conv= 1.00D-06. + RLE energy= -0.3456344173 + DE(Z)= -0.34563382 E(Z)= -243.94121216 Delta=-7.76D-07 + NORM(A)= 0.11232850D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + A-vector RMS= 2.6594670D-07 Max= 1.7976139D-06 conv= 1.00D-06. + RLE energy= -0.3456349869 + DE(Z)= -0.34563466 E(Z)= -243.94121300 Delta=-8.42D-07 + NORM(A)= 0.11232864D+01 + Iteration Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + A-vector RMS= 1.0406999D-07 Max= 1.0059673D-06 conv= 1.00D-06. + RLE energy= -0.3456350183 + DE(Z)= -0.34563491 E(Z)= -243.94121325 Delta=-2.49D-07 + NORM(A)= 0.11232868D+01 + Iteration Nr. 13 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + A-vector RMS= 2.8871821D-08 Max= 6.3235799D-07 conv= 1.00D-06. + RLE energy= -0.3456350424 + DE(Z)= -0.34563502 E(Z)= -243.94121336 Delta=-1.05D-07 + NORM(A)= 0.11232870D+01 + Iteration Nr. 14 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + A-vector RMS= 1.8190610D-08 Max= 1.9757826D-07 conv= 1.00D-06. + RLE energy= -0.3456350583 + DE(Z)= -0.34563505 E(Z)= -243.94121339 Delta=-3.21D-08 + NORM(A)= 0.11232871D+01 + Iteration Nr. 15 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 240 + NAB= 120 NAA= 0 NBB= 0. + A-vector RMS= 1.4200563D-08 Max= 9.0944423D-08 conv= 1.00D-06. + RLE energy= -0.3456350525 + DE(Z)= -0.34563505 E(Z)= -243.94121340 Delta=-6.52D-09 + NORM(A)= 0.11232871D+01 + CI/CC converged in 15 iterations to DelEn=-6.52D-09 Conv= 1.00D-08 ErrA1= 1.42D-08 Conv= 1.00D-06 + Z-amplitudes converged. + Discarding MO integrals. + Leave Link 913 at Tue Oct 1 22:24:40 2024, MaxMem= 4294967296 cpu: 350.4 elap: 23.1 + (Enter /gpfs1/apps/software/Gaussian16/AVX/g16/l1111.exe) + Unit 1 TFree= 383985 TCopy= 830681. + Selected functions: + Compute EOM-CCSD 2PDM. + Form Post-SCF non-separable gradient here. + IO1PDM= 0 IOW= 0 IO2PDM= 0. + MDV= 4294967296. + Frozen-core window: NFC= 6 NFV= 0. + Leave Link 1111 at Tue Oct 1 22:24:59 2024, MaxMem= 4294967296 cpu: 281.6 elap: 18.7 + (Enter /gpfs1/apps/software/Gaussian16/AVX/g16/l1002.exe) + Minotr: Closed shell wavefunction. + Computing CCSD/QCISD derivatives. + Using Z-Vector for PSCF gradient. + Skipping F1 and S1 gradient terms here. + IDoAtm=11111111111 + Frozen-core window. + Direct CPHF calculation. + Differentiating once with respect to electric field. + with respect to dipole field. + Differentiating once with respect to nuclear coordinates. + Requested convergence is 1.0D-10 RMS, and 1.0D-09 maximum. + NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F SortEE=F KeepMc=T. + Keep R1 ints in memory in canonical form, NReq=3441251. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 630 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Two-electron integral symmetry not used. + MDV= 4294967296 using IRadAn= 5. + Solving linear equations separately, MaxMat= 0. + There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. + LinEq1: Iter= 0 NonCon= 1 RMS=4.83D-02 Max=6.78D-01 NDo= 1 + AX will form 1 AO Fock derivatives at one time. + LinEq1: Iter= 1 NonCon= 1 RMS=1.04D-02 Max=9.18D-02 NDo= 1 + LinEq1: Iter= 2 NonCon= 1 RMS=1.85D-03 Max=1.13D-02 NDo= 1 + LinEq1: Iter= 3 NonCon= 1 RMS=8.65D-04 Max=1.03D-02 NDo= 1 + LinEq1: Iter= 4 NonCon= 1 RMS=1.25D-04 Max=1.04D-03 NDo= 1 + LinEq1: Iter= 5 NonCon= 1 RMS=2.31D-05 Max=1.40D-04 NDo= 1 + LinEq1: Iter= 6 NonCon= 1 RMS=1.09D-05 Max=1.31D-04 NDo= 1 + LinEq1: Iter= 7 NonCon= 1 RMS=1.52D-06 Max=1.00D-05 NDo= 1 + LinEq1: Iter= 8 NonCon= 1 RMS=2.63D-07 Max=1.71D-06 NDo= 1 + LinEq1: Iter= 9 NonCon= 1 RMS=3.60D-08 Max=2.25D-07 NDo= 1 + LinEq1: Iter= 10 NonCon= 1 RMS=2.88D-09 Max=1.54D-08 NDo= 1 + LinEq1: Iter= 11 NonCon= 1 RMS=3.91D-10 Max=1.99D-09 NDo= 1 + LinEq1: Iter= 12 NonCon= 1 RMS=1.21D-10 Max=1.11D-09 NDo= 1 + LinEq1: Iter= 13 NonCon= 0 RMS=2.74D-11 Max=1.13D-10 NDo= 1 + Linear equations converged to 1.000D-10 1.000D-09 after 13 iterations. + End of Minotr F.D. properties file 721 does not exist. + End of Minotr F.D. properties file 722 does not exist. + End of Minotr F.D. properties file 788 does not exist. + Leave Link 1002 at Tue Oct 1 22:24:59 2024, MaxMem= 4294967296 cpu: 3.0 elap: 0.2 + (Enter /gpfs1/apps/software/Gaussian16/AVX/g16/l701.exe) + ... and contract with generalized density number 7. + Compute integral first derivatives. + Leave Link 701 at Tue Oct 1 22:24:59 2024, MaxMem= 4294967296 cpu: 1.1 elap: 0.1 + (Enter /gpfs1/apps/software/Gaussian16/AVX/g16/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Tue Oct 1 22:25:00 2024, MaxMem= 4294967296 cpu: 0.5 elap: 0.0 + (Enter /gpfs1/apps/software/Gaussian16/AVX/g16/l703.exe) + Integral derivatives from FoFJK, PRISM(SPDF). + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Calling FoFJK, ICntrl= 10002127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl=10002127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 10002127 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Leave Link 703 at Tue Oct 1 22:25:00 2024, MaxMem= 4294967296 cpu: 1.5 elap: 0.1 + (Enter /gpfs1/apps/software/Gaussian16/AVX/g16/l716.exe) + Dipole =-1.31665768D-06-1.18509398D-01 1.20797035D-05 + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 7 0.000000343 0.000044155 0.000000046 + 2 6 -0.000026040 -0.000065196 -0.000002470 + 3 6 0.000069781 0.000021390 0.000000443 + 4 6 -0.000000839 0.000048260 -0.000000063 + 5 6 -0.000068696 0.000020484 -0.000000391 + 6 6 0.000025452 -0.000064732 0.000002453 + 7 1 0.000039561 -0.000004578 0.000000142 + 8 1 -0.000017486 0.000029112 0.000001001 + 9 1 0.000000018 -0.000053423 0.000000044 + 10 1 0.000017433 0.000029135 -0.000001035 + 11 1 -0.000039527 -0.000004607 -0.000000169 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000069781 RMS 0.000031554 + Leave Link 716 at Tue Oct 1 22:25:01 2024, MaxMem= 4294967296 cpu: 0.5 elap: 0.0 + (Enter /gpfs1/apps/software/Gaussian16/AVX/g16/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.000053423 RMS 0.000021326 + Search for a local minimum. + Step number 5 out of a maximum of 57 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .21326D-04 SwitMx=.10000D-02 MixMth= 2 + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 1 2 3 4 5 + DE= -2.70D-06 DEPred=-2.68D-06 R= 1.01D+00 + TightC=F SS= 1.41D+00 RLast= 5.53D-03 DXNew= 8.4853D-01 1.6597D-02 + Trust test= 1.01D+00 RLast= 5.53D-03 DXMaxT set to 5.05D-01 + ITU= 1 1 1 1 0 + Eigenvalues --- 0.02208 0.02224 0.02239 0.02246 0.02267 + Eigenvalues --- 0.02292 0.02297 0.02328 0.12451 0.15971 + Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.22751 + Eigenvalues --- 0.24635 0.35261 0.35517 0.35521 0.35755 + Eigenvalues --- 0.36656 0.44001 0.44566 0.47367 0.49047 + Eigenvalues --- 0.53363 0.54348 + En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 + RFO step: Lambda=-6.02909437D-08. + NNeg= 0 NGDIIS= 3 SimSw= 2.50D-01 Rises=F DC= -2.70D-06 SmlDif= 1.00D-05 + NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 + RMS Error= 0.8245124566D-04 NUsed= 3 OKEnD=F EnDIS=F + InvSVX: RCond= 1.09D-06 Info= 0 Equed=N FErr= 1.68D-15 BErr= 5.39D-17 + DidBck=F Rises=F RFO-DIIS coefs: 1.05354 -0.05428 0.00074 + Iteration 1 RMS(Cart)= 0.00012134 RMS(Int)= 0.00000001 + Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 + ITry= 1 IFail=0 DXMaxC= 3.39D-04 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.70200 -0.00004 0.00006 -0.00010 -0.00004 2.70196 + R2 2.70200 -0.00004 0.00006 -0.00010 -0.00004 2.70197 + R3 2.63650 0.00005 -0.00006 0.00015 0.00009 2.63659 + R4 2.09217 -0.00003 0.00001 -0.00009 -0.00007 2.09209 + R5 2.75720 -0.00003 -0.00001 -0.00004 -0.00005 2.75715 + R6 2.09110 0.00003 -0.00002 0.00010 0.00008 2.09118 + R7 2.75718 -0.00003 -0.00001 -0.00004 -0.00005 2.75713 + R8 2.08588 -0.00005 0.00003 -0.00018 -0.00015 2.08574 + R9 2.63651 0.00005 -0.00006 0.00014 0.00009 2.63659 + R10 2.09110 0.00003 -0.00002 0.00010 0.00008 2.09118 + R11 2.09217 -0.00003 0.00001 -0.00009 -0.00007 2.09209 + A1 2.19415 0.00002 -0.00002 0.00011 0.00009 2.19424 + A2 2.03515 -0.00001 0.00000 -0.00008 -0.00008 2.03507 + A3 2.05566 -0.00002 -0.00010 -0.00005 -0.00015 2.05550 + A4 2.19238 0.00004 0.00010 0.00013 0.00023 2.19261 + A5 2.10958 0.00001 -0.00002 0.00005 0.00003 2.10962 + A6 2.06599 0.00001 0.00008 0.00003 0.00011 2.06610 + A7 2.10761 -0.00002 -0.00007 -0.00008 -0.00014 2.10747 + A8 2.08276 -0.00001 0.00005 -0.00006 -0.00001 2.08275 + A9 2.10021 0.00000 -0.00002 0.00003 0.00000 2.10022 + A10 2.10021 0.00000 -0.00002 0.00003 0.00000 2.10022 + A11 2.10959 0.00001 -0.00002 0.00005 0.00003 2.10962 + A12 2.10761 -0.00002 -0.00007 -0.00008 -0.00014 2.10747 + A13 2.06599 0.00001 0.00008 0.00003 0.00011 2.06610 + A14 2.03514 -0.00001 0.00000 -0.00008 -0.00007 2.03507 + A15 2.05566 -0.00002 -0.00010 -0.00005 -0.00015 2.05551 + A16 2.19238 0.00003 0.00010 0.00013 0.00023 2.19261 + D1 0.00004 -0.00000 0.00000 -0.00003 -0.00003 0.00002 + D2 -3.14159 0.00000 0.00000 0.00002 0.00002 -3.14157 + D3 -0.00001 -0.00000 0.00000 -0.00003 -0.00002 -0.00003 + D4 3.14155 0.00000 0.00000 0.00002 0.00002 3.14157 + D5 -0.00004 0.00000 -0.00001 0.00006 0.00005 0.00001 + D6 3.14156 0.00000 -0.00000 0.00005 0.00004 -3.14158 + D7 3.14159 0.00000 -0.00000 0.00001 0.00001 -3.14159 + D8 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 + D9 0.00001 -0.00000 0.00000 -0.00003 -0.00003 -0.00002 + D10 -3.14157 -0.00000 0.00000 -0.00003 -0.00003 3.14159 + D11 -3.14159 -0.00000 0.00000 -0.00002 -0.00002 3.14158 + D12 0.00001 -0.00000 0.00000 -0.00002 -0.00002 -0.00001 + D13 0.00003 -0.00000 0.00000 -0.00003 -0.00003 -0.00000 + D14 -3.14156 -0.00000 0.00000 -0.00002 -0.00002 -3.14158 + D15 -3.14157 -0.00000 0.00000 -0.00003 -0.00003 3.14158 + D16 0.00002 -0.00000 0.00000 -0.00002 -0.00002 0.00000 + D17 -0.00003 0.00000 -0.00001 0.00006 0.00005 0.00002 + D18 -3.14158 0.00000 -0.00000 0.00001 0.00000 -3.14158 + D19 3.14156 0.00000 -0.00000 0.00005 0.00004 -3.14158 + D20 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 + Item Value Threshold Converged? + Maximum Force 0.000053 0.000450 YES + RMS Force 0.000021 0.000300 YES + Maximum Displacement 0.000339 0.001800 YES + RMS Displacement 0.000121 0.001200 YES + Predicted change in Energy=-3.387922D-08 + Optimization completed. + -- Stationary point found. + ---------------------------- + ! Optimized Parameters ! + ! (Angstroms and Degrees) ! + -------------------------- -------------------------- + ! Name Definition Value Derivative Info. ! + -------------------------------------------------------------------------------- + ! R1 R(1,2) 1.4298 -DE/DX = 0.0 ! + ! R2 R(1,6) 1.4298 -DE/DX = 0.0 ! + ! R3 R(2,3) 1.3952 -DE/DX = 0.0 ! + ! R4 R(2,7) 1.1071 -DE/DX = 0.0 ! + ! R5 R(3,4) 1.459 -DE/DX = 0.0 ! + ! R6 R(3,8) 1.1066 -DE/DX = 0.0 ! + ! R7 R(4,5) 1.459 -DE/DX = 0.0 ! + ! R8 R(4,9) 1.1038 -DE/DX = -0.0001 ! + ! R9 R(5,6) 1.3952 -DE/DX = 0.0 ! + ! R10 R(5,10) 1.1066 -DE/DX = 0.0 ! + ! R11 R(6,11) 1.1071 -DE/DX = 0.0 ! + ! A1 A(2,1,6) 125.7156 -DE/DX = 0.0 ! + ! A2 A(1,2,3) 116.6054 -DE/DX = 0.0 ! + ! A3 A(1,2,7) 117.7805 -DE/DX = 0.0 ! + ! A4 A(3,2,7) 125.6142 -DE/DX = 0.0 ! + ! A5 A(2,3,4) 120.8702 -DE/DX = 0.0 ! + ! A6 A(2,3,8) 118.3725 -DE/DX = 0.0 ! + ! A7 A(4,3,8) 120.7573 -DE/DX = 0.0 ! + ! A8 A(3,4,5) 119.3334 -DE/DX = 0.0 ! + ! A9 A(3,4,9) 120.3333 -DE/DX = 0.0 ! + ! A10 A(5,4,9) 120.3334 -DE/DX = 0.0 ! + ! A11 A(4,5,6) 120.8705 -DE/DX = 0.0 ! + ! A12 A(4,5,10) 120.7573 -DE/DX = 0.0 ! + ! A13 A(6,5,10) 118.3722 -DE/DX = 0.0 ! + ! A14 A(1,6,5) 116.605 -DE/DX = 0.0 ! + ! A15 A(1,6,11) 117.7807 -DE/DX = 0.0 ! + ! A16 A(5,6,11) 125.6143 -DE/DX = 0.0 ! + ! D1 D(6,1,2,3) 0.0024 -DE/DX = 0.0 ! + ! D2 D(6,1,2,7) -179.9998 -DE/DX = 0.0 ! + ! D3 D(2,1,6,5) -0.0003 -DE/DX = 0.0 ! + ! D4 D(2,1,6,11) 179.9976 -DE/DX = 0.0 ! + ! D5 D(1,2,3,4) -0.0024 -DE/DX = 0.0 ! + ! D6 D(1,2,3,8) -180.002 -DE/DX = 0.0 ! + ! D7 D(7,2,3,4) -180.0001 -DE/DX = 0.0 ! + ! D8 D(7,2,3,8) 0.0003 -DE/DX = 0.0 ! + ! D9 D(2,3,4,5) 0.0007 -DE/DX = 0.0 ! + ! D10 D(2,3,4,9) 180.0011 -DE/DX = 0.0 ! + ! D11 D(8,3,4,5) 180.0002 -DE/DX = 0.0 ! + ! D12 D(8,3,4,9) 0.0007 -DE/DX = 0.0 ! + ! D13 D(3,4,5,6) 0.0015 -DE/DX = 0.0 ! + ! D14 D(3,4,5,10) -179.9982 -DE/DX = 0.0 ! + ! D15 D(9,4,5,6) 180.001 -DE/DX = 0.0 ! + ! D16 D(9,4,5,10) 0.0013 -DE/DX = 0.0 ! + ! D17 D(4,5,6,1) -0.0016 -DE/DX = 0.0 ! + ! D18 D(4,5,6,11) -179.9994 -DE/DX = 0.0 ! + ! D19 D(10,5,6,1) -180.0019 -DE/DX = 0.0 ! + ! D20 D(10,5,6,11) 0.0003 -DE/DX = 0.0 ! + -------------------------------------------------------------------------------- + Lowest energy point so far. Saving SCF results. + Largest change from initial coordinates is atom 11 0.132 Angstoms. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Tue Oct 1 22:25:02 2024, MaxMem= 4294967296 cpu: 7.2 elap: 0.5 + (Enter /gpfs1/apps/software/Gaussian16/AVX/g16/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -0.000034 -1.379760 -0.000006 + 2 6 0 -1.272396 -0.727436 0.000008 + 3 6 0 -1.259289 0.667678 -0.000019 + 4 6 0 0.000035 1.404509 -0.000006 + 5 6 0 1.259317 0.667620 0.000021 + 6 6 0 1.272363 -0.727498 0.000003 + 7 1 0 -2.178460 -1.363658 0.000002 + 8 1 0 -2.227947 1.202643 -0.000043 + 9 1 0 0.000061 2.508310 -0.000009 + 10 1 0 2.228001 1.202538 0.000061 + 11 1 0 2.178396 -1.363763 0.000031 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 N 0.000000 + 2 C 1.429837 0.000000 + 3 C 2.403690 1.395175 0.000000 + 4 C 2.784269 2.482795 1.459048 0.000000 + 5 C 2.403691 2.890632 2.518607 1.459039 0.000000 + 6 C 1.429839 2.544759 2.890636 2.482795 1.395179 + 7 H 2.178485 1.107127 2.229619 3.522583 3.993044 + 8 H 3.410630 2.153666 1.106564 2.237109 3.528067 + 9 H 3.888070 3.476953 2.230223 1.103801 2.230217 + 10 H 3.410631 3.997197 3.528069 2.237101 1.106565 + 11 H 2.178489 3.508971 3.993048 3.522582 2.229624 + 6 7 8 9 10 + 6 C 0.000000 + 7 H 3.508971 0.000000 + 8 H 3.997200 2.566778 0.000000 + 9 H 3.476954 4.442757 2.582400 0.000000 + 10 H 2.153668 5.099241 4.455948 2.582393 0.000000 + 11 H 1.107126 4.356856 5.099245 4.442757 2.566780 + 11 + 11 H 0.000000 + Symmetry turned off by external request. + Stoichiometry C5H5N + Framework group C1[X(C5H5N)] + Deg. of freedom 27 + Full point group C1 NOp 1 + Rotational constants (GHZ): 5.8292583 5.2378562 2.7588778 + Leave Link 202 at Tue Oct 1 22:25:02 2024, MaxMem= 4294967296 cpu: 0.0 elap: 0.0 + (Enter /gpfs1/apps/software/Gaussian16/AVX/g16/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0. + + ********************************************************************** + + Population analysis using the SCF Density. + + ********************************************************************** + + Alpha occ. eigenvalues -- -15.31817 -11.06789 -11.06780 -11.05028 -11.04737 + Alpha occ. eigenvalues -- -11.04732 -1.14156 -0.98677 -0.96908 -0.79237 + Alpha occ. eigenvalues -- -0.76705 -0.65153 -0.59981 -0.55755 -0.55294 + Alpha occ. eigenvalues -- -0.50151 -0.45503 -0.44616 -0.31108 -0.29806 + Alpha occ. eigenvalues -- -0.27730 + Alpha virt. eigenvalues -- 0.22313 0.25314 0.45368 0.56318 0.57106 + Alpha virt. eigenvalues -- 0.59852 0.63401 0.68555 0.74898 0.80537 + Alpha virt. eigenvalues -- 0.83612 0.86142 0.99919 1.03588 + Molecular Orbital Coefficients: + 17 18 19 20 21 + O O O O O + Eigenvalues -- -0.45503 -0.44616 -0.31108 -0.29806 -0.27730 + 1 1 N 1S 0.00000 0.00000 0.07956 0.00000 0.00000 + 2 2S -0.00000 -0.00000 -0.41410 -0.00002 -0.00001 + 3 2PX 0.00004 -0.32321 0.00002 -0.00000 -0.00001 + 4 2PY 0.00000 0.00002 0.79746 0.00003 0.00002 + 5 2PZ 0.35691 0.00005 0.00001 0.00002 -0.53813 + 6 2 C 1S -0.00000 0.00057 -0.02156 -0.00000 0.00000 + 7 2S 0.00001 0.00065 0.09339 0.00001 -0.00000 + 8 2PX -0.00003 0.25820 0.12920 0.00001 0.00000 + 9 2PY 0.00000 -0.02244 -0.18037 -0.00000 -0.00001 + 10 2PZ 0.35830 0.00004 -0.00001 0.46577 -0.25192 + 11 3 C 1S -0.00000 0.01200 0.02406 0.00000 0.00000 + 12 2S 0.00000 -0.04090 -0.09365 -0.00000 -0.00001 + 13 2PX 0.00003 -0.32305 -0.01254 -0.00001 -0.00001 + 14 2PY 0.00001 -0.00722 0.21362 0.00002 0.00001 + 15 2PZ 0.33168 0.00004 -0.00004 0.45178 0.27761 + 16 4 C 1S 0.00000 0.00000 0.00296 0.00000 0.00000 + 17 2S -0.00000 -0.00000 -0.01532 -0.00000 -0.00000 + 18 2PX 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6 C 1S 2.06916 + 27 2S -0.05436 0.83961 + 28 2PX 0.00000 0.00000 0.57321 + 29 2PY 0.00000 0.00000 0.00000 0.57812 + 30 2PZ 0.00000 0.00000 0.00000 0.00000 0.81758 + 31 7 H 1S -0.00000 0.00036 0.00080 0.00007 0.00000 + 32 8 H 1S -0.00000 0.00001 0.00001 0.00001 0.00000 + 33 9 H 1S -0.00000 0.00034 0.00000 0.00069 -0.00000 + 34 10 H 1S 0.00016 -0.00992 -0.00323 -0.01265 -0.00000 + 35 11 H 1S -0.00713 0.15797 0.15674 0.08209 0.00000 + 31 32 33 34 35 + 31 7 H 1S 0.57492 + 32 8 H 1S -0.00220 0.60072 + 33 9 H 1S -0.00002 -0.00245 0.59142 + 34 10 H 1S 0.00000 -0.00002 -0.00245 0.60072 + 35 11 H 1S -0.00002 0.00000 -0.00002 -0.00220 0.57492 + Gross orbital populations: + 1 + 1 1 N 1S 1.99646 + 2 2S 1.64924 + 3 2PX 0.97668 + 4 2PY 1.60194 + 5 2PZ 1.00695 + 6 2 C 1S 1.99303 + 7 2S 1.14792 + 8 2PX 0.89658 + 9 2PY 0.92920 + 10 2PZ 1.01318 + 11 3 C 1S 1.99289 + 12 2S 1.15957 + 13 2PX 0.96436 + 14 2PY 0.95611 + 15 2PZ 0.98736 + 16 4 C 1S 1.99293 + 17 2S 1.17186 + 18 2PX 0.92554 + 19 2PY 0.96586 + 20 2PZ 0.99196 + 21 5 C 1S 1.99289 + 22 2S 1.15957 + 23 2PX 0.96436 + 24 2PY 0.95611 + 25 2PZ 0.98737 + 26 6 C 1S 1.99303 + 27 2S 1.14793 + 28 2PX 0.89657 + 29 2PY 0.92920 + 30 2PZ 1.01318 + 31 7 H 1S 0.91873 + 32 8 H 1S 0.93566 + 33 9 H 1S 0.93140 + 34 10 H 1S 0.93566 + 35 11 H 1S 0.91873 + Condensed to atoms (all electrons): + 1 2 3 4 5 6 + 1 N 6.525220 0.406103 -0.027966 -0.008422 -0.027966 0.406104 + 2 C 0.406103 4.768954 0.499548 -0.026046 -0.007762 -0.027180 + 3 C -0.027966 0.499548 4.796152 0.485352 -0.024311 -0.007762 + 4 C -0.008422 -0.026046 0.485352 4.791076 0.485357 -0.026046 + 5 C -0.027966 -0.007762 -0.024311 0.485357 4.796151 0.499544 + 6 C 0.406104 -0.027180 -0.007762 -0.026046 0.499544 4.768956 + 7 H -0.021861 0.389667 -0.023902 0.000947 -0.000034 0.001222 + 8 H 0.000948 -0.025639 0.384848 -0.021516 0.000951 0.000017 + 9 H 0.000018 0.001029 -0.022586 0.388014 -0.022586 0.001029 + 10 H 0.000948 0.000017 0.000951 -0.021516 0.384848 -0.025639 + 11 H -0.021861 0.001222 -0.000034 0.000947 -0.023902 0.389667 + 7 8 9 10 11 + 1 N -0.021861 0.000948 0.000018 0.000948 -0.021861 + 2 C 0.389667 -0.025639 0.001029 0.000017 0.001222 + 3 C -0.023902 0.384848 -0.022586 0.000951 -0.000034 + 4 C 0.000947 -0.021516 0.388014 -0.021516 0.000947 + 5 C -0.000034 0.000951 -0.022586 0.384848 -0.023902 + 6 C 0.001222 0.000017 0.001029 -0.025639 0.389667 + 7 H 0.574921 -0.002197 -0.000021 0.000002 -0.000016 + 8 H -0.002197 0.600720 -0.002452 -0.000018 0.000002 + 9 H -0.000021 -0.002452 0.591424 -0.002452 -0.000021 + 10 H 0.000002 -0.000018 -0.002452 0.600721 -0.002197 + 11 H -0.000016 0.000002 -0.000021 -0.002197 0.574920 + Mulliken charges: + 1 + 1 N -0.231264 + 2 C 0.020086 + 3 C -0.060291 + 4 C -0.048147 + 5 C -0.060291 + 6 C 0.020087 + 7 H 0.081272 + 8 H 0.064336 + 9 H 0.068605 + 10 H 0.064336 + 11 H 0.081272 + Sum of Mulliken charges = -0.00000 + Mulliken charges with hydrogens summed into heavy atoms: + 1 + 1 N -0.231264 + 2 C 0.101358 + 3 C 0.004045 + 4 C 0.020457 + 5 C 0.004044 + 6 C 0.101359 + Electronic spatial extent (au): = 456.1784 + Charge= -0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 1.8085 Z= 0.0000 Tot= 1.8085 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -27.9255 YY= -34.7396 ZZ= -33.8867 + XY= -0.0002 XZ= 0.0001 YZ= -0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 4.2584 YY= -2.5556 ZZ= -1.7028 + XY= -0.0002 XZ= 0.0001 YZ= -0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= -0.0002 YYY= 9.2972 ZZZ= -0.0001 XYY= 0.0004 + XXY= -3.8590 XXZ= 0.0001 XZZ= -0.0000 YZZ= -1.7845 + YYZ= 0.0000 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -267.7423 YYYY= -259.4913 ZZZZ= -26.6543 XXXY= 0.0005 + XXXZ= -0.0006 YYYX= -0.0005 YYYZ= 0.0001 ZZZX= -0.0014 + ZZZY= 0.0002 XXYY= -80.5305 XXZZ= -56.6349 YYZZ= -48.2256 + XXYZ= 0.0000 YYXZ= -0.0002 ZZXY= 0.0002 + N-N= 1.988469603971D+02 E-N=-9.660255796283D+02 KE= 2.409537583676D+02 + Orbital energies and kinetic energies (alpha): + 1 2 + 17 O -0.455029 1.166879 + 18 O -0.446160 1.334079 + 19 O -0.311083 1.924743 + 20 O -0.298063 1.313344 + 21 O -0.277295 1.464920 + 22 V 0.223134 1.925500 + 23 V 0.253139 1.814913 + 24 V 0.453679 2.173638 + 25 V 0.563182 2.929646 + 26 V 0.571057 2.192084 + Total kinetic energy from orbitals= 2.409537583676D+02 + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Tue Oct 1 22:25:02 2024, MaxMem= 4294967296 cpu: 1.2 elap: 0.1 + (Enter /gpfs1/apps/software/Gaussian16/AVX/g16/l9999.exe) + Electronic transition elements + 1 2 + 1 -0.243883D+03 -0.243838D+03 + 2 -0.246630D-05 0.430794D-01 + 3 0.482233D-05 -0.359727D-05 + 4 -0.210584D+00 0.175628D-05 + 5 0.000000D+00 0.354384D-03 + 6 0.174724D-05 0.000000D+00 + 7 -0.101766D+00 0.000000D+00 + 8 0.109581D+01 0.000000D+00 + 9 -0.315227D-04 0.453489D-04 + 10 0.714047D-05 -0.188316D-01 + 11 0.000000D+00 0.000000D+00 + 12 0.000000D+00 0.000000D+00 + 13 0.000000D+00 0.000000D+00 + 14 0.000000D+00 0.000000D+00 + 15 0.000000D+00 0.000000D+00 + 16 0.000000D+00 0.000000D+00 + 17 -0.243883D+03 -0.243838D+03 + 18 -0.127511D-05 0.532891D-01 + 19 0.543307D-05 -0.411564D-05 + 20 -0.230032D+00 0.237931D-05 + 21 0.000000D+00 0.565271D-02 + 22 0.186436D-05 0.000000D+00 + 23 -0.111515D+00 0.000000D+00 + 24 0.120175D+01 0.000000D+00 + 25 -0.344974D-04 0.488051D-04 + 26 0.886437D-05 -0.566599D-02 + 27 0.000000D+00 0.000000D+00 + 28 0.000000D+00 0.000000D+00 + 29 0.000000D+00 0.000000D+00 + 30 0.000000D+00 0.000000D+00 + 31 0.000000D+00 0.000000D+00 + 32 0.000000D+00 0.000000D+00 + Unable to Open any file for archive entry. + 1\1\GINC-KENNEDY74\FOpt\REOMCCSD-FC\STO-3G\C5H5N1\OSL\01-Oct-2024\0\\# + p Opt EOMCCSD=(nstates=2, root=1) STO-3G Symmetry=(Tight) Population=( + Regular) Density=(SCF)\\Pyridine_Excited_States_Post_HF_Optimised_S_1_ + _EOM_CCSD_Gas_Phase_Pople_Basis_Sets_STO_3G\\0,1\N,-0.0000342982,-1.37 + 97600431,-0.0000058573\C,-1.2723963494,-0.7274355127,0.0000077099\C,-1 + .2592893596,0.6676776656,-0.0000194246\C,0.0000354983,1.4045091095,-0. + 0000063734\C,1.2593172519,0.6676200641,0.0000207801\C,1.2723626518,-0. + 7274982166,0.0000032085\H,-2.1784599037,-1.3636579623,0.0000024001\H,- + 2.2279466936,1.2026429576,-0.0000432853\H,0.0000614094,2.5083103112,-0 + .0000090532\H,2.2280010037,1.2025383486,0.0000607765\H,2.1783960592,-1 + .3637627093,0.0000310858\\Version=ES64L-G16RevC.01\HF=-243.5955783\MP2 + =-243.9690452\MP3=-244.030656\RMSD=9.058e-09\RMSF=3.155e-05\Dipole=-0. + 0000013,-0.1185094,0.0000121\PG=C01 [X(C5H5N1)]\\@ + The archive entry for this job was punched. + + + You don't have to suffer to be a poet. + Adolescence is enough suffering for anyone. + -- John Ciardi + Job cpu time: 0 days 1 hours 15 minutes 2.2 seconds. + Elapsed time: 0 days 0 hours 5 minutes 0.5 seconds. + File lengths (MBytes): RWF= 82 Int= 0 D2E= 0 Chk= 6 Scr= 2 + Normal termination of Gaussian 16 at Tue Oct 1 22:25:04 2024. diff --git a/regressionfiles.yaml b/regressionfiles.yaml index 9bcc2c8..b6df55a 100644 --- a/regressionfiles.yaml +++ b/regressionfiles.yaml @@ -519,6 +519,7 @@ regressions: - loc_entry: Gaussian/Gaussian16/naturalspinorbitals_parsing.log - loc_entry: Gaussian/Gaussian16/output.txt.issue754.log - loc_entry: Gaussian/Gaussian16/water.log +- loc_entry: Gaussian/Gaussian16/Pyridine_opt-eomccsd.log - loc_entry: Gaussian/Gaussian98/C_bigmult.log - loc_entry: Gaussian/Gaussian98/NIST_CCCBDB_1himidaz_m21b0.out - loc_entry: Gaussian/Gaussian98/NIST_CCCBDB_1himidaz_m23b6.out