3920 lines
156 KiB
Plaintext
3920 lines
156 KiB
Plaintext
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************************************************************************
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*************** Dalton - An Electronic Structure Program ***************
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************************************************************************
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This is output from DALTON release Dalton2017.alpha (2017)
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( Web site: http://daltonprogram.org )
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----------------------------------------------------------------------------
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NOTE:
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Dalton is an experimental code for the evaluation of molecular
|
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properties using (MC)SCF, DFT, CI, and CC wave functions.
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The authors accept no responsibility for the performance of
|
||
the code or for the correctness of the results.
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|
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The code (in whole or part) is provided under a licence and
|
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is not to be reproduced for further distribution without
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the written permission of the authors or their representatives.
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See the home page "http://daltonprogram.org" for further information.
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If results obtained with this code are published,
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the appropriate citations would be both of:
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K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
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L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
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P. Dahle, E. K. Dalskov, U. Ekstroem,
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T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
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L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
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||
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
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||
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
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||
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
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P. Joergensen, J. Kauczor, S. Kirpekar,
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T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
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J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
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||
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
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C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
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J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
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T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
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T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
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A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
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B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
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K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
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E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
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O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
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and H. Agren,
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"The Dalton quantum chemistry program system",
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WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
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and
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Dalton, a Molecular Electronic Structure Program,
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Release Dalton2017.alpha (2017), see http://daltonprogram.org
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----------------------------------------------------------------------------
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Authors in alphabetical order (major contribution(s) in parenthesis):
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Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
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Celestino Angeli, University of Ferrara, Italy (NEVPT2)
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Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
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Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
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Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
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Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
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Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
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Ove Christiansen, Aarhus University, Denmark (CC module)
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Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
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Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
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Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
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Paal Dahle, University of Oslo, Norway (Parallelization)
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Erik K. Dalskov, UNI-C, Denmark (SOPPA)
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Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
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Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
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Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
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Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
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Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
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Heike Fliegl, University of Oslo, Norway (CCSD(R12))
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Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
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Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
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Christof Haettig, Ruhr-University Bochum, Germany (CC module)
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Kasper Hald, Aarhus University, Denmark (CC module)
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Asger Halkier, Aarhus University, Denmark (CC module)
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Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
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Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
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Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
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Alf Christian Hennum, University of Oslo, Norway (Parity violation)
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||
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
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Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
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Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
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Maria Francesca Iozzi, University of Oslo, Norway (RPA)
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||
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
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Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
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Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
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Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
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Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
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Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
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Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
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Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
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Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
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Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
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Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
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Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
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Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
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Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
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Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
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Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
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Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
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Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
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Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
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Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
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Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
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Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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Anders Osted, Copenhagen University, Denmark (QM/MM)
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Martin J. Packer, University of Sheffield, UK (SOPPA)
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Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
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Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
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Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
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Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
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Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
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||
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
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||
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
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Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
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||
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
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||
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
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||
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
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||
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
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||
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
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Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
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||
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
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Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
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||
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
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||
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
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Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
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Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
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David P. Tew, University of Bristol, England (CCSD(R12))
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Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
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||
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
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Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
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--------------------------------------------------------------------------------
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Date and time (Linux) : Mon Jan 27 10:21:01 2020
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Host name : nazare028.cluster
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* Work memory size : 1280000000 = 9.537 gigabytes.
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* Directories for basis set searches:
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1) /home/CEISAM/jacquemin-d/TITOU/CO/QZ
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2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
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Compilation information
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-----------------------
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Who compiled | blondel-a
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Host | jaws.cluster
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System | Linux-3.10.0-862.9.1.el7.x86_64
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||
CMake generator | Unix Makefiles
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||
Processor | x86_64
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||
64-bit integers | ON
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||
MPI | OFF
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||
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
|
||
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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| ibraries_2018.3.222/linux/bin/intel64/ifort
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||
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
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C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
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||
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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||
| ibraries_2018.3.222/linux/bin/intel64/icc
|
||
C compiler version | icc (ICC) 18.0.3 20180410
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||
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
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||
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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||
| ibraries_2018.3.222/linux/bin/intel64/icpc
|
||
C++ compiler version | icpc (ICC) 18.0.3 20180410
|
||
Static linking | ON
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||
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
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||
Git branch | master
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Configuration time | 2018-07-26 15:11:23.544354
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Content of the .dal input file
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----------------------------------
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**DALTON INPUT
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.RUN WAVE FUNCTIONS
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**INTEGRALS
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.DIPLEN
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.DEROVL
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.DERHAM
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**WAVE FUNCTIONS
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||
.CC
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*CC INP
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.CC2
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.CCSD
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||
.CC3
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.MAX IT
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100
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*CCEXCI
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.NCCEXCI
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1 1 1 1
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1 1 1 1
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**END OF DALTON INPUT
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Content of the .mol file
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----------------------------
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BASIS
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cc-pVQZ
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CO/Scan
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Dalton Run w/o symmetry
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AtomTypes=2 Charge=0 Cartesian
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Charge=6.0 Atoms=1
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C 0.0000000 0.0000000000 0.000
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Charge=8.0 Atoms=1
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O 0.00000000 0.0000000000 2.600
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|
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*******************************************************************
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*********** Output from DALTON general input processing ***********
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*******************************************************************
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|
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--------------------------------------------------------------------------------
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Overall default print level: 0
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Print level for DALTON.STAT: 1
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|
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HERMIT 1- and 2-electron integral sections will be executed
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||
"Old" integral transformation used (limited to max 255 basis functions)
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Wave function sections will be executed (SIRIUS module)
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--------------------------------------------------------------------------------
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****************************************************************************
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*************** Output of molecule and basis set information ***************
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****************************************************************************
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The two title cards from your ".mol" input:
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------------------------------------------------------------------------
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1: CO/Scan
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2: Dalton Run w/o symmetry
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------------------------------------------------------------------------
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Atomic type no. 1
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--------------------
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Nuclear charge: 6.00000
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Number of symmetry independent centers: 1
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Number of basis sets to read; 2
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Basis set file used for this atomic type with Z = 6 :
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"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ"
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Atomic type no. 2
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--------------------
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Nuclear charge: 8.00000
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Number of symmetry independent centers: 1
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Number of basis sets to read; 2
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Basis set file used for this atomic type with Z = 8 :
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"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ"
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|
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SYMADD: Requested addition of symmetry
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--------------------------------------
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|
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Symmetry test threshold: 5.00E-06
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|
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@ The molecule is centered at center of mass and rotated
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@ so principal axes of inertia are along coordinate axes.
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Symmetry class found: C(oo,v)
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Symmetry Independent Centres
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----------------------------
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8 : 0.00000000 0.00000000 1.11448811 Isotope 1
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6 : 0.00000000 0.00000000 -1.48551189 Isotope 1
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The following elements were found: X Y
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SYMGRP: Point group information
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-------------------------------
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@ Full point group is: C(oo,v)
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@ Represented as: C2v
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@ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2
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* The point group was generated by:
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||
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Reflection in the yz-plane
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Reflection in the xz-plane
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* Group multiplication table
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||
|
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| E C2z Oxz Oyz
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-----+--------------------
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E | E C2z Oxz Oyz
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C2z | C2z E Oyz Oxz
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Oxz | Oxz Oyz E C2z
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Oyz | Oyz Oxz C2z E
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|
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* Character table
|
||
|
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| E C2z Oxz Oyz
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-----+--------------------
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A1 | 1 1 1 1
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B1 | 1 -1 1 -1
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B2 | 1 -1 -1 1
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A2 | 1 1 -1 -1
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||
|
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* Direct product table
|
||
|
||
| A1 B1 B2 A2
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-----+--------------------
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A1 | A1 B1 B2 A2
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||
B1 | B1 A1 A2 B2
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||
B2 | B2 A2 A1 B1
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A2 | A2 B2 B1 A1
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||
|
||
|
||
Isotopic Masses
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||
---------------
|
||
|
||
C 12.000000
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||
O 15.994915
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||
|
||
Total mass: 27.994915 amu
|
||
Natural abundance: 98.663 %
|
||
|
||
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
|
||
|
||
|
||
Atoms and basis sets
|
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--------------------
|
||
|
||
Number of atom types : 2
|
||
Total number of atoms: 2
|
||
|
||
Basis set used is "cc-pVQZ" from the basis set library.
|
||
|
||
label atoms charge prim cont basis
|
||
----------------------------------------------------------------------
|
||
C 1 6.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g]
|
||
O 1 8.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g]
|
||
----------------------------------------------------------------------
|
||
total: 2 14.0000 166 140
|
||
----------------------------------------------------------------------
|
||
Cartesian basis used.
|
||
(Note that d, f, ... atomic GTOs are not all normalized.)
|
||
|
||
Threshold for neglecting AO integrals: 1.00D-12
|
||
|
||
|
||
Cartesian Coordinates (a.u.)
|
||
----------------------------
|
||
|
||
Total number of coordinates: 6
|
||
C : 1 x 0.0000000000 2 y 0.0000000000 3 z -1.4855118867
|
||
O : 4 x 0.0000000000 5 y 0.0000000000 6 z 1.1144881133
|
||
|
||
|
||
Symmetry Coordinates
|
||
--------------------
|
||
|
||
Number of coordinates in each symmetry: 2 2 2 0
|
||
|
||
Symmetry A1 ( 1)
|
||
|
||
1 C z 3
|
||
2 O z 6
|
||
|
||
Symmetry B1 ( 2)
|
||
|
||
3 C x 1
|
||
4 O x 4
|
||
|
||
Symmetry B2 ( 3)
|
||
|
||
5 C y 2
|
||
6 O y 5
|
||
|
||
|
||
Interatomic separations (in Angstrom):
|
||
--------------------------------------
|
||
|
||
C O
|
||
------ ------
|
||
C : 0.000000
|
||
O : 1.375861 0.000000
|
||
|
||
|
||
Max interatomic separation is 1.3759 Angstrom ( 2.6000 Bohr)
|
||
between atoms 2 and 1, "O " and "C ".
|
||
|
||
Min YX interatomic separation is 1.3759 Angstrom ( 2.6000 Bohr)
|
||
|
||
|
||
Bond distances (Angstrom):
|
||
--------------------------
|
||
|
||
atom 1 atom 2 distance
|
||
------ ------ --------
|
||
bond distance: O C 1.375861
|
||
|
||
|
||
|
||
|
||
Principal moments of inertia (u*A**2) and principal axes
|
||
--------------------------------------------------------
|
||
|
||
IA 0.000000 0.000000 0.000000 1.000000
|
||
IB 12.978754 0.000000 1.000000 0.000000
|
||
IC 12.978754 1.000000 0.000000 0.000000
|
||
|
||
|
||
Rotational constants
|
||
--------------------
|
||
|
||
@ The molecule is linear.
|
||
|
||
B = 38938.95 MHz ( 1.298863 cm-1)
|
||
|
||
|
||
@ Nuclear repulsion energy : 18.461538461538 Hartree
|
||
|
||
|
||
Symmetry Orbitals
|
||
-----------------
|
||
|
||
Number of orbitals in each symmetry: 60 32 32 16
|
||
|
||
|
||
Symmetry A1 ( 1)
|
||
|
||
1 C s 1
|
||
2 C s 2
|
||
3 C s 3
|
||
4 C s 4
|
||
5 C s 5
|
||
6 C pz 8
|
||
7 C pz 11
|
||
8 C pz 14
|
||
9 C pz 17
|
||
10 C dxx 18
|
||
11 C dyy 21
|
||
12 C dzz 23
|
||
13 C dxx 24
|
||
14 C dyy 27
|
||
15 C dzz 29
|
||
16 C dxx 30
|
||
17 C dyy 33
|
||
18 C dzz 35
|
||
19 C fxxz 38
|
||
20 C fyyz 43
|
||
21 C fzzz 45
|
||
22 C fxxz 48
|
||
23 C fyyz 53
|
||
24 C fzzz 55
|
||
25 C g500 56
|
||
26 C g500 59
|
||
27 C g500 61
|
||
28 C g500 66
|
||
29 C g500 68
|
||
30 C g500 70
|
||
31 O s 71
|
||
32 O s 72
|
||
33 O s 73
|
||
34 O s 74
|
||
35 O s 75
|
||
36 O pz 78
|
||
37 O pz 81
|
||
38 O pz 84
|
||
39 O pz 87
|
||
40 O dxx 88
|
||
41 O dyy 91
|
||
42 O dzz 93
|
||
43 O dxx 94
|
||
44 O dyy 97
|
||
45 O dzz 99
|
||
46 O dxx 100
|
||
47 O dyy 103
|
||
48 O dzz 105
|
||
49 O fxxz 108
|
||
50 O fyyz 113
|
||
51 O fzzz 115
|
||
52 O fxxz 118
|
||
53 O fyyz 123
|
||
54 O fzzz 125
|
||
55 O g500 126
|
||
56 O g500 129
|
||
57 O g500 131
|
||
58 O g500 136
|
||
59 O g500 138
|
||
60 O g500 140
|
||
|
||
|
||
Symmetry B1 ( 2)
|
||
|
||
61 C px 6
|
||
62 C px 9
|
||
63 C px 12
|
||
64 C px 15
|
||
65 C dxz 20
|
||
66 C dxz 26
|
||
67 C dxz 32
|
||
68 C fxxx 36
|
||
69 C fxyy 39
|
||
70 C fxzz 41
|
||
71 C fxxx 46
|
||
72 C fxyy 49
|
||
73 C fxzz 51
|
||
74 C g500 58
|
||
75 C g500 63
|
||
76 C g500 65
|
||
77 O px 76
|
||
78 O px 79
|
||
79 O px 82
|
||
80 O px 85
|
||
81 O dxz 90
|
||
82 O dxz 96
|
||
83 O dxz 102
|
||
84 O fxxx 106
|
||
85 O fxyy 109
|
||
86 O fxzz 111
|
||
87 O fxxx 116
|
||
88 O fxyy 119
|
||
89 O fxzz 121
|
||
90 O g500 128
|
||
91 O g500 133
|
||
92 O g500 135
|
||
|
||
|
||
Symmetry B2 ( 3)
|
||
|
||
93 C py 7
|
||
94 C py 10
|
||
95 C py 13
|
||
96 C py 16
|
||
97 C dyz 22
|
||
98 C dyz 28
|
||
99 C dyz 34
|
||
100 C fxxy 37
|
||
101 C fyyy 42
|
||
102 C fyzz 44
|
||
103 C fxxy 47
|
||
104 C fyyy 52
|
||
105 C fyzz 54
|
||
106 C g500 60
|
||
107 C g500 67
|
||
108 C g500 69
|
||
109 O py 77
|
||
110 O py 80
|
||
111 O py 83
|
||
112 O py 86
|
||
113 O dyz 92
|
||
114 O dyz 98
|
||
115 O dyz 104
|
||
116 O fxxy 107
|
||
117 O fyyy 112
|
||
118 O fyzz 114
|
||
119 O fxxy 117
|
||
120 O fyyy 122
|
||
121 O fyzz 124
|
||
122 O g500 130
|
||
123 O g500 137
|
||
124 O g500 139
|
||
|
||
|
||
Symmetry A2 ( 4)
|
||
|
||
125 C dxy 19
|
||
126 C dxy 25
|
||
127 C dxy 31
|
||
128 C fxyz 40
|
||
129 C fxyz 50
|
||
130 C g500 57
|
||
131 C g500 62
|
||
132 C g500 64
|
||
133 O dxy 89
|
||
134 O dxy 95
|
||
135 O dxy 101
|
||
136 O fxyz 110
|
||
137 O fxyz 120
|
||
138 O g500 127
|
||
139 O g500 132
|
||
140 O g500 134
|
||
|
||
Symmetries of electric field: B1 (2) B2 (3) A1 (1)
|
||
|
||
Symmetries of magnetic field: B2 (3) B1 (2) A2 (4)
|
||
|
||
|
||
.---------------------------------------.
|
||
| Starting in Integral Section (HERMIT) |
|
||
`---------------------------------------'
|
||
|
||
|
||
|
||
***************************************************************************************
|
||
****************** Output from **INTEGRALS input processing (HERMIT) ******************
|
||
***************************************************************************************
|
||
|
||
|
||
|
||
*************************************************************************
|
||
****************** Output from HERMIT input processing ******************
|
||
*************************************************************************
|
||
|
||
|
||
Default print level: 1
|
||
|
||
* Nuclear model: Point charge
|
||
|
||
Calculation of one- and two-electron Hamiltonian integrals.
|
||
|
||
The following one-electron property integrals are calculated as requested:
|
||
- overlap integrals
|
||
- dipole length integrals
|
||
- Geometrical derivatives of overlap integrals
|
||
- Geometrical derivatives of one-electron Hamiltonian integrals
|
||
|
||
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
|
||
|
||
************************************************************************
|
||
************************** Output from HERINT **************************
|
||
************************************************************************
|
||
|
||
|
||
|
||
Nuclear contribution to dipole moments
|
||
--------------------------------------
|
||
|
||
au Debye C m (/(10**-30)
|
||
|
||
z 0.00283359 0.00720226 0.02402414
|
||
|
||
|
||
Time used in DERHAM is 0.12 seconds
|
||
|
||
Threshold for neglecting two-electron integrals: 1.00D-12
|
||
HERMIT - Number of two-electron integrals written: 11673137 ( 24.0% )
|
||
HERMIT - Megabytes written: 133.668
|
||
|
||
Time used in TWOINT is 3.83 seconds
|
||
Total CPU time used in HERMIT: 4.14 seconds
|
||
Total wall time used in HERMIT: 1.05 seconds
|
||
|
||
|
||
.----------------------------------.
|
||
| End of Integral Section (HERMIT) |
|
||
`----------------------------------'
|
||
|
||
|
||
|
||
.--------------------------------------------.
|
||
| Starting in Wave Function Section (SIRIUS) |
|
||
`--------------------------------------------'
|
||
|
||
NCCEXCI for singlet: 1 1 1 1
|
||
NCCEXCI for triplet: 1 1 1 1
|
||
|
||
*** Output from Huckel module :
|
||
|
||
Using EWMO model: T
|
||
Using EHT model: F
|
||
Number of Huckel orbitals each symmetry: 6 2 2 0
|
||
|
||
EWMO - Energy Weighted Maximum Overlap - is a Huckel type method,
|
||
which normally is better than Extended Huckel Theory.
|
||
Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973)
|
||
|
||
Huckel EWMO eigenvalues for symmetry : 1
|
||
-20.682953 -11.341883 -1.472234 -0.804846 -0.495529
|
||
-0.207457
|
||
|
||
Huckel EWMO eigenvalues for symmetry : 2
|
||
-0.676534 -0.346566
|
||
|
||
Huckel EWMO eigenvalues for symmetry : 3
|
||
-0.676534 -0.346566
|
||
|
||
**********************************************************************
|
||
*SIRIUS* a direct, restricted step, second order MCSCF program *
|
||
**********************************************************************
|
||
|
||
|
||
Date and time (Linux) : Mon Jan 27 10:21:02 2020
|
||
Host name : nazare028.cluster
|
||
|
||
Title lines from ".mol" input file:
|
||
CO/Scan
|
||
Dalton Run w/o symmetry
|
||
|
||
Print level on unit LUPRI = 2 is 0
|
||
Print level on unit LUW4 = 2 is 5
|
||
|
||
@ (Integral direct) CC calculation.
|
||
|
||
@ This is a combination run starting with
|
||
@ a restricted, closed shell Hartree-Fock calculation
|
||
|
||
|
||
Initial molecular orbitals are obtained according to
|
||
".MOSTART EWMO " input option
|
||
|
||
Wave function specification
|
||
============================
|
||
|
||
For the specification of the Coupled Cluster: see later.
|
||
|
||
@ Wave function type --- CC ---
|
||
@ Number of closed shell electrons 14
|
||
@ Number of electrons in active shells 0
|
||
@ Total charge of the molecule 0
|
||
|
||
@ Spin multiplicity and 2 M_S 1 0
|
||
@ Total number of symmetries 4 (point group: C2v)
|
||
@ Reference state symmetry 1 (irrep name : A1 )
|
||
|
||
Orbital specifications
|
||
======================
|
||
@ Abelian symmetry species All | 1 2 3 4
|
||
@ | A1 B1 B2 A2
|
||
--- | --- --- --- ---
|
||
@ Total number of orbitals 140 | 60 32 32 16
|
||
@ Number of basis functions 140 | 60 32 32 16
|
||
|
||
** Automatic occupation of RHF orbitals **
|
||
|
||
-- Initial occupation of symmetries is determined from extended Huckel guess.
|
||
-- Initial occupation of symmetries is :
|
||
@ Occupied SCF orbitals 7 | 5 1 1 0
|
||
|
||
Maximum number of Fock iterations 0
|
||
Maximum number of DIIS iterations 60
|
||
Maximum number of QC-SCF iterations 60
|
||
Threshold for SCF convergence 1.00D-06
|
||
|
||
|
||
Changes of defaults for CC:
|
||
---------------------------
|
||
|
||
|
||
-Iterative triple excitations included
|
||
-Excitation energies calculated
|
||
|
||
|
||
|
||
***********************************************
|
||
***** DIIS acceleration of SCF iterations *****
|
||
***********************************************
|
||
|
||
C1-DIIS algorithm; max error vectors = 8
|
||
|
||
Automatic occupation of symmetries with 14 electrons.
|
||
|
||
Iter Total energy Error norm Delta(E) SCF occupation
|
||
-----------------------------------------------------------------------------
|
||
|
||
Calculating AOSUPINT
|
||
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
|
||
Threshold for discarding integrals : 1.00D-12 )
|
||
CPU time used in FORMSUP is 1.10 seconds
|
||
WALL time used in FORMSUP is 0.52 seconds
|
||
@ 1 -112.470397787 2.07D+00 -1.12D+02 5 1 1 0
|
||
Virial theorem: -V/T = 2.003048
|
||
@ MULPOP C 0.65; O -0.65;
|
||
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
||
-----------------------------------------------------------------------------
|
||
@ 2 -112.632185421 9.21D-01 -1.62D-01 5 1 1 0
|
||
Virial theorem: -V/T = 2.013945
|
||
@ MULPOP C 0.16; O -0.16;
|
||
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
|
||
-----------------------------------------------------------------------------
|
||
@ 3 -112.666320812 4.17D-01 -3.41D-02 5 1 1 0
|
||
Virial theorem: -V/T = 2.003784
|
||
@ MULPOP C 0.47; O -0.47;
|
||
3 Level shift: doubly occupied orbital energies shifted by -5.00D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 4 -112.673862466 6.18D-02 -7.54D-03 5 1 1 0
|
||
Virial theorem: -V/T = 2.007871
|
||
@ MULPOP C 0.38; O -0.38;
|
||
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 5 -112.674398998 2.26D-02 -5.37D-04 5 1 1 0
|
||
Virial theorem: -V/T = 2.007733
|
||
@ MULPOP C 0.38; O -0.38;
|
||
-----------------------------------------------------------------------------
|
||
@ 6 -112.674511626 1.31D-02 -1.13D-04 5 1 1 0
|
||
Virial theorem: -V/T = 2.007688
|
||
@ MULPOP C 0.38; O -0.38;
|
||
-----------------------------------------------------------------------------
|
||
@ 7 -112.674536655 1.76D-03 -2.50D-05 5 1 1 0
|
||
Virial theorem: -V/T = 2.007717
|
||
@ MULPOP C 0.38; O -0.38;
|
||
-----------------------------------------------------------------------------
|
||
@ 8 -112.674537257 2.55D-04 -6.02D-07 5 1 1 0
|
||
Virial theorem: -V/T = 2.007720
|
||
@ MULPOP C 0.38; O -0.38;
|
||
-----------------------------------------------------------------------------
|
||
@ 9 -112.674537268 2.32D-05 -1.03D-08 5 1 1 0
|
||
Virial theorem: -V/T = 2.007719
|
||
@ MULPOP C 0.38; O -0.38;
|
||
-----------------------------------------------------------------------------
|
||
@ 10 -112.674537268 3.80D-06 -7.93D-11 5 1 1 0
|
||
Virial theorem: -V/T = 2.007719
|
||
@ MULPOP C 0.38; O -0.38;
|
||
-----------------------------------------------------------------------------
|
||
@ 11 -112.674537268 6.43D-07 -1.14D-12 5 1 1 0
|
||
|
||
@ *** DIIS converged in 11 iterations !
|
||
@ Converged SCF energy, gradient: -112.674537267822 6.43D-07
|
||
- total time used in SIRFCK : 0.00 seconds
|
||
|
||
|
||
*** SCF orbital energy analysis ***
|
||
|
||
Only the 20 lowest virtual orbital energies printed in each symmetry.
|
||
|
||
Number of electrons : 14
|
||
Orbital occupations : 5 1 1 0
|
||
|
||
Sym Hartree-Fock orbital energies
|
||
|
||
1 A1 -20.66143428 -11.45989334 -1.37099790 -0.79234070 -0.56268081
|
||
0.19196754 0.20449200 0.43625489 0.48951666 0.55394369
|
||
0.71208220 0.80109107 0.91227135 1.22113910 1.27786950
|
||
1.55406384 1.70170557 1.86571562 2.00218530 2.04552496
|
||
2.10902247 2.49958794 2.69702961 3.48245244 3.63018501
|
||
|
||
2 B1 -0.55017752 0.05103221 0.28088752 0.57010696 0.71390392
|
||
0.97288344 1.55088613 1.81424717 1.84689604 2.00330639
|
||
2.26539827 2.64065381 3.42253610 3.88081379 4.07423662
|
||
4.11829435 4.80088767 5.08954527 6.14511487 6.17704844
|
||
6.43367566
|
||
|
||
3 B2 -0.55017752 0.05103221 0.28088752 0.57010696 0.71390392
|
||
0.97288344 1.55088613 1.81424717 1.84689604 2.00330639
|
||
2.26539827 2.64065381 3.42253610 3.88081379 4.07423662
|
||
4.11829435 4.80088767 5.08954527 6.14511487 6.17704844
|
||
6.43367566
|
||
|
||
4 A2 0.55394369 1.27786950 1.70170557 2.04552496 3.63018501
|
||
3.80207300 4.19578638 5.01616097 5.57994007 6.24674861
|
||
7.36294394 9.30999395 9.76310116 11.71617821 12.12373719
|
||
21.49956678
|
||
|
||
E(LUMO) : 0.05103221 au (symmetry 2)
|
||
- E(HOMO) : -0.55017752 au (symmetry 3)
|
||
------------------------------------------
|
||
gap : 0.60120973 au
|
||
|
||
--- Writing SIRIFC interface file
|
||
|
||
CPU and wall time for SCF : 2.266 0.812
|
||
|
||
|
||
.-----------------------------------.
|
||
| --- Final results from SIRIUS --- |
|
||
`-----------------------------------'
|
||
|
||
|
||
@ Spin multiplicity: 1
|
||
@ Spatial symmetry: 1 ( irrep A1 in C2v )
|
||
@ Total charge of molecule: 0
|
||
|
||
@ Final HF energy: -112.674537267822
|
||
@ Nuclear repulsion: 18.461538461538
|
||
@ Electronic energy: -131.136075729360
|
||
|
||
@ Final gradient norm: 0.000000642646
|
||
|
||
|
||
Date and time (Linux) : Mon Jan 27 10:21:03 2020
|
||
Host name : nazare028.cluster
|
||
|
||
|
||
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
|
||
|
||
File label for MO orbitals: 27Jan20 FOCKDIIS
|
||
|
||
(Only coefficients > 0.0100 are printed.)
|
||
|
||
Molecular orbitals for symmetry species 1 (A1 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 C :s 0.0000 1.0023 -0.0069 -0.0043 0.0011 -0.0120 0.0040
|
||
2 C :s 0.0000 0.0076 0.3391 0.7715 0.4623 0.2370 -0.2478
|
||
3 C :s 0.0007 0.0052 0.0112 0.0229 -0.0378 1.3652 -0.3558
|
||
4 C :s -0.0031 -0.0140 -0.0716 -0.0233 0.1116 -0.2737 -0.7143
|
||
5 C :s -0.0001 -0.0058 -0.0666 -0.1248 0.1882 -6.5041 0.0736
|
||
6 C :pz 0.0002 0.0178 0.2234 0.0388 -0.7055 -0.1912 -0.0539
|
||
7 C :pz -0.0003 -0.0096 0.0006 0.0016 0.0032 0.1596 -0.2194
|
||
8 C :pz -0.0014 -0.0109 -0.0861 -0.0369 0.1130 -1.0918 0.5457
|
||
9 C :pz -0.0001 -0.0044 -0.0474 -0.0346 0.1131 -0.7072 -2.3469
|
||
10 C :dxx -0.0001 -0.0008 -0.0018 0.0005 0.0047 -0.0225 0.0148
|
||
11 C :dyy -0.0001 -0.0008 -0.0018 0.0005 0.0047 -0.0225 0.0148
|
||
12 C :dzz 0.0003 -0.0016 0.0049 0.0049 -0.0016 -0.0186 -0.0072
|
||
13 C :dxx 0.0009 0.0031 -0.0016 -0.0009 -0.0098 0.2838 -0.1402
|
||
14 C :dyy 0.0009 0.0031 -0.0016 -0.0009 -0.0098 0.2838 -0.1402
|
||
15 C :dzz -0.0017 0.0073 0.0079 -0.0044 -0.0263 0.2668 0.0051
|
||
16 C :dxx 0.0001 0.0011 -0.0029 0.0069 -0.0091 0.9293 -0.2401
|
||
17 C :dyy 0.0001 0.0011 -0.0029 0.0069 -0.0091 0.9293 -0.2401
|
||
18 C :dzz -0.0003 0.0012 0.0031 0.0060 -0.0079 0.7204 -0.6749
|
||
22 C :fxxz -0.0000 0.0005 0.0030 0.0008 -0.0049 0.0849 -0.1010
|
||
23 C :fyyz -0.0000 0.0005 0.0030 0.0008 -0.0049 0.0849 -0.1010
|
||
24 C :fzzz -0.0002 0.0008 0.0053 0.0012 -0.0035 0.0513 -0.1543
|
||
26 C :g500 -0.0001 -0.0005 -0.0002 0.0005 0.0016 -0.0113 0.0135
|
||
30 C :g500 0.0002 -0.0006 0.0006 0.0011 0.0007 -0.0086 -0.0118
|
||
31 O :s 1.0018 -0.0001 -0.0087 -0.0002 0.0014 0.0182 0.0264
|
||
32 O :s 0.0064 0.0004 0.8439 -0.4197 0.0648 0.2253 0.3080
|
||
33 O :s 0.0003 -0.0005 0.0063 -0.0052 0.0012 -0.2361 -0.3477
|
||
34 O :s -0.0024 -0.0005 -0.0146 -0.0106 0.0047 -0.2217 -0.3130
|
||
35 O :s -0.0022 0.0007 -0.0448 -0.0695 0.0065 2.9538 4.5989
|
||
36 O :pz -0.0097 -0.0003 -0.1311 -0.5252 0.5636 0.0142 -0.1660
|
||
37 O :pz 0.0070 -0.0006 0.0065 0.0073 -0.0027 -0.0275 0.0207
|
||
38 O :pz -0.0013 0.0022 -0.0291 0.0034 -0.0039 0.0262 -0.1748
|
||
39 O :pz 0.0020 -0.0000 0.0191 0.0289 0.0190 -0.6383 -1.1962
|
||
40 O :dxx -0.0007 -0.0000 0.0017 -0.0019 0.0009 -0.0072 -0.0106
|
||
41 O :dyy -0.0007 -0.0000 0.0017 -0.0019 0.0009 -0.0072 -0.0106
|
||
43 O :dxx 0.0016 -0.0000 -0.0035 -0.0007 0.0010 -0.0157 -0.0195
|
||
44 O :dyy 0.0016 -0.0000 -0.0035 -0.0007 0.0010 -0.0157 -0.0195
|
||
45 O :dzz 0.0015 -0.0002 0.0003 0.0059 -0.0032 -0.0263 -0.0474
|
||
46 O :dxx 0.0003 -0.0003 0.0026 -0.0043 0.0046 -0.2454 -0.3493
|
||
47 O :dyy 0.0003 -0.0003 0.0026 -0.0043 0.0046 -0.2454 -0.3493
|
||
48 O :dzz 0.0011 -0.0003 0.0150 0.0121 -0.0152 -0.1234 -0.1854
|
||
52 O :fxxz 0.0005 -0.0001 0.0040 0.0015 -0.0007 -0.0168 0.0011
|
||
53 O :fyyz 0.0005 -0.0001 0.0040 0.0015 -0.0007 -0.0168 0.0011
|
||
54 O :fzzz 0.0003 -0.0003 0.0012 -0.0011 0.0028 -0.0279 -0.0160
|
||
|
||
Orbital 8 9 10 11 12 13 14
|
||
1 C :s -0.0034 0.0039 -0.0000 -0.0009 -0.0642 -0.0162 0.0362
|
||
2 C :s 0.1550 0.3302 -0.0000 0.0003 -0.9281 -0.0196 0.2174
|
||
3 C :s -0.2142 0.4547 0.0000 -0.1375 3.5279 0.4426 -0.2468
|
||
4 C :s 3.0140 -1.1939 0.0000 1.6925 -2.9092 0.0085 -3.9908
|
||
5 C :s -0.7987 -1.9195 -0.0000 4.0095 -7.2527 0.7922 -1.0283
|
||
6 C :pz 0.3005 0.7014 -0.0000 0.0237 0.0839 1.0506 0.6558
|
||
7 C :pz -1.1010 -0.2740 0.0000 -0.8222 -0.1325 0.9377 5.2155
|
||
8 C :pz 6.3591 0.4248 -0.0000 4.4499 0.5375 -3.3466 -24.3117
|
||
9 C :pz -0.6338 -1.6945 0.0000 2.0473 -0.1942 1.8144 -0.8390
|
||
10 C :dxx 0.0169 0.0195 0.2019 0.0092 -0.0318 -0.0895 0.0576
|
||
11 C :dyy 0.0169 0.0195 -0.2019 0.0092 -0.0318 -0.0895 0.0576
|
||
12 C :dzz -0.0076 -0.0472 0.0000 -0.0088 -0.0823 0.1679 -0.2206
|
||
13 C :dxx -0.1189 -0.0061 -1.0440 -0.0774 0.6109 0.5510 -0.4186
|
||
14 C :dyy -0.1189 -0.0061 1.0440 -0.0774 0.6109 0.5510 -0.4186
|
||
15 C :dzz 0.1224 0.2096 0.0000 0.1216 0.9040 -0.8774 1.1301
|
||
16 C :dxx 0.1906 0.3820 0.6493 0.0287 2.1560 -0.1546 -0.2959
|
||
17 C :dyy 0.1906 0.3820 -0.6493 0.0287 2.1560 -0.1546 -0.2959
|
||
18 C :dzz 0.9999 -0.6875 0.0000 0.5204 1.8703 1.6341 -3.3975
|
||
19 C :fxxz -0.0234 -0.0088 -0.0002 -0.0202 0.0007 0.0279 0.1006
|
||
20 C :fyyz -0.0234 -0.0088 0.0002 -0.0202 0.0007 0.0279 0.1006
|
||
21 C :fzzz -0.0161 -0.0108 0.0000 -0.0004 0.0059 0.0132 0.0919
|
||
22 C :fxxz -0.5438 -0.0896 0.0055 -0.3475 -0.0266 0.4132 2.2967
|
||
23 C :fyyz -0.5438 -0.0896 -0.0055 -0.3475 -0.0266 0.4132 2.2967
|
||
24 C :fzzz -0.4068 -0.2183 0.0000 -0.2851 -0.0445 0.5255 2.0978
|
||
25 C :g500 0.0063 0.0092 0.0972 0.0052 -0.0029 -0.0424 0.0329
|
||
26 C :g500 0.0126 0.0183 0.0000 0.0103 -0.0059 -0.0848 0.0657
|
||
27 C :g500 0.0005 -0.0078 0.0973 -0.0067 -0.0289 0.0365 -0.0697
|
||
28 C :g500 0.0063 0.0092 -0.0972 0.0052 -0.0029 -0.0424 0.0329
|
||
29 C :g500 0.0005 -0.0078 -0.0973 -0.0067 -0.0289 0.0365 -0.0697
|
||
30 C :g500 0.0071 -0.0285 -0.0000 0.0006 -0.0293 0.0937 -0.1370
|
||
31 O :s 0.0406 -0.0030 0.0000 -0.1298 0.0050 -0.0183 -0.0101
|
||
32 O :s -0.0650 -0.2071 -0.0000 -0.1568 0.0141 -0.1488 -0.1318
|
||
33 O :s -0.2241 -0.1403 -0.0000 1.6873 -0.0529 0.3134 -0.4318
|
||
34 O :s -0.5252 0.0220 0.0000 2.1093 0.0244 0.0368 -0.3374
|
||
35 O :s -1.5915 3.3134 0.0000 -15.5465 -0.1549 -5.0999 13.3258
|
||
36 O :pz -0.0520 0.5963 -0.0000 -0.0761 -0.1954 0.5379 -0.4184
|
||
37 O :pz 0.1674 0.0873 0.0000 0.2062 0.1686 -0.7137 0.8924
|
||
38 O :pz -0.5753 -0.4717 -0.0000 -0.6617 -0.7844 3.0694 -3.7332
|
||
39 O :pz 2.9610 -1.0983 -0.0000 3.5639 0.9840 0.0503 -4.0414
|
||
40 O :dxx -0.0124 -0.0041 0.0040 0.0537 0.0001 0.0058 -0.0071
|
||
41 O :dyy -0.0124 -0.0041 -0.0040 0.0537 0.0001 0.0058 -0.0071
|
||
42 O :dzz -0.0215 0.0065 -0.0000 0.0485 -0.0052 0.0057 0.0224
|
||
43 O :dxx -0.0327 -0.0053 -0.0064 0.1065 -0.0074 0.0205 -0.0181
|
||
44 O :dyy -0.0327 -0.0053 0.0064 0.1065 -0.0074 0.0205 -0.0181
|
||
45 O :dzz 0.0473 -0.0351 -0.0000 0.1684 0.0060 0.0458 -0.1328
|
||
46 O :dxx -0.1787 -0.1616 0.0224 1.6539 -0.0265 0.2391 -0.4334
|
||
47 O :dyy -0.1787 -0.1616 -0.0224 1.6539 -0.0265 0.2391 -0.4334
|
||
48 O :dzz -0.5926 0.1531 -0.0000 1.3762 -0.0840 0.2173 0.0286
|
||
49 O :fxxz 0.0101 -0.0021 -0.0010 0.0042 0.0036 -0.0129 0.0140
|
||
50 O :fyyz 0.0101 -0.0021 0.0010 0.0042 0.0036 -0.0129 0.0140
|
||
52 O :fxxz 0.1056 0.0152 0.0001 0.0789 0.0633 -0.2786 0.3340
|
||
53 O :fyyz 0.1056 0.0152 -0.0001 0.0789 0.0633 -0.2786 0.3340
|
||
54 O :fzzz 0.1618 -0.0120 0.0000 0.1184 0.0819 -0.2837 0.2322
|
||
55 O :g500 -0.0027 -0.0019 0.0011 0.0190 -0.0004 0.0036 -0.0052
|
||
56 O :g500 -0.0053 -0.0039 -0.0000 0.0380 -0.0008 0.0072 -0.0104
|
||
57 O :g500 -0.0077 -0.0001 0.0014 0.0369 0.0013 0.0018 -0.0005
|
||
58 O :g500 -0.0027 -0.0019 -0.0011 0.0190 -0.0004 0.0036 -0.0052
|
||
59 O :g500 -0.0077 -0.0001 -0.0014 0.0369 0.0013 0.0018 -0.0005
|
||
60 O :g500 -0.0106 0.0035 -0.0000 0.0141 -0.0017 -0.0019 0.0190
|
||
|
||
Orbital 15
|
||
10 C :dxx 0.0524
|
||
11 C :dyy -0.0524
|
||
13 C :dxx -0.2944
|
||
14 C :dyy 0.2944
|
||
16 C :dxx 0.2284
|
||
17 C :dyy -0.2284
|
||
19 C :fxxz 0.0103
|
||
20 C :fyyz -0.0103
|
||
22 C :fxxz -0.0913
|
||
23 C :fyyz 0.0913
|
||
25 C :g500 0.0250
|
||
27 C :g500 0.0282
|
||
28 C :g500 -0.0250
|
||
29 C :g500 -0.0282
|
||
40 O :dxx -0.0390
|
||
41 O :dyy 0.0390
|
||
43 O :dxx 0.1193
|
||
44 O :dyy -0.1193
|
||
46 O :dxx -0.5129
|
||
47 O :dyy 0.5129
|
||
|
||
Molecular orbitals for symmetry species 2 (B1 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 C :px -0.3780 -0.7343 0.5463 0.2015 0.0664 1.2042 -0.1865
|
||
2 C :px -0.0005 -0.1007 -1.0411 0.1027 0.1064 2.9293 0.2846
|
||
3 C :px 0.0425 0.5002 4.7823 -0.5083 -0.4275 -12.4310 -1.5136
|
||
4 C :px 0.0183 -0.5162 -1.9730 -0.7948 0.7429 1.2585 -0.2777
|
||
5 C :dxz -0.0056 0.0042 -0.0004 0.0390 0.4138 -0.0485 -0.4281
|
||
6 C :dxz -0.0250 0.0020 0.0196 -0.2013 -2.1334 0.2922 2.6865
|
||
7 C :dxz -0.0308 0.0150 -0.0038 -0.1155 1.8469 -0.1924 -1.5362
|
||
8 C :fxxx -0.0004 -0.0039 -0.0264 0.0030 0.0042 0.0664 0.0055
|
||
9 C :fxyy -0.0004 -0.0039 -0.0264 0.0030 0.0042 0.0664 0.0055
|
||
10 C :fxzz -0.0025 -0.0024 -0.0266 0.0026 -0.0020 0.0656 0.0079
|
||
11 C :fxxx -0.0028 -0.0558 -0.4908 0.0595 0.0468 1.3409 0.1144
|
||
12 C :fxyy -0.0028 -0.0558 -0.4908 0.0595 0.0468 1.3409 0.1144
|
||
13 C :fxzz -0.0095 -0.0517 -0.4917 0.0091 0.1210 1.3497 0.0388
|
||
14 C :g500 0.0004 0.0011 -0.0011 0.0222 0.1946 -0.0254 -0.2171
|
||
15 C :g500 0.0004 0.0011 -0.0011 0.0222 0.1946 -0.0254 -0.2171
|
||
16 C :g500 -0.0007 0.0005 -0.0010 0.0124 0.2044 -0.0248 -0.2490
|
||
17 O :px -0.8152 0.4570 -0.0331 -0.6610 -0.1267 0.1253 -0.0908
|
||
18 O :px 0.0060 0.0866 0.0227 1.2699 0.0222 -0.1885 -0.0609
|
||
19 O :px 0.0026 -0.3360 -0.0666 -4.8772 -0.0822 0.7027 0.1139
|
||
20 O :px -0.0246 0.2922 0.0710 2.3570 -1.2165 -0.0958 1.2457
|
||
21 O :dxz 0.0034 0.0014 -0.0021 0.0004 -0.0012 -0.0022 -0.0560
|
||
22 O :dxz 0.0058 0.0052 -0.0078 0.0146 -0.0449 0.0156 0.1292
|
||
23 O :dxz 0.0238 0.0040 -0.0131 -0.0949 0.1441 -0.0367 -1.3520
|
||
24 O :fxxx -0.0003 0.0017 -0.0002 0.0216 -0.0005 -0.0024 0.0019
|
||
25 O :fxyy -0.0003 0.0017 -0.0002 0.0216 -0.0005 -0.0024 0.0019
|
||
26 O :fxzz -0.0009 0.0011 -0.0001 0.0179 0.0028 -0.0005 -0.0025
|
||
27 O :fxxx -0.0001 0.0383 0.0043 0.5353 0.0083 -0.0703 -0.0135
|
||
28 O :fxyy -0.0001 0.0383 0.0043 0.5353 0.0083 -0.0703 -0.0135
|
||
29 O :fxzz -0.0046 0.0388 0.0106 0.5577 -0.0151 -0.0741 0.0393
|
||
|
||
Orbital 8 9 10 11
|
||
1 C :px -0.0858 -0.0000 -0.0136 1.0239
|
||
2 C :px 0.1383 0.0000 -0.1221 -2.5205
|
||
3 C :px -0.7988 0.0000 0.3194 11.6651
|
||
4 C :px -0.1120 0.0000 -0.5435 -1.3260
|
||
5 C :dxz 0.7697 -0.0000 -0.6041 0.0298
|
||
6 C :dxz -4.6462 0.0000 3.7633 -0.1129
|
||
7 C :dxz 0.6542 -0.0000 -1.0313 -0.0158
|
||
8 C :fxxx 0.0082 0.0230 -0.0064 -0.0948
|
||
9 C :fxyy 0.0082 -0.0691 -0.0064 -0.0948
|
||
10 C :fxzz -0.0030 -0.0000 0.0399 -0.1018
|
||
11 C :fxxx 0.0907 -0.2144 0.0875 -1.6969
|
||
12 C :fxyy 0.0907 0.6431 0.0875 -1.6969
|
||
13 C :fxzz 0.1112 -0.0000 -0.4883 -1.6646
|
||
14 C :g500 0.3977 -0.0008 -0.3048 0.0128
|
||
15 C :g500 0.3977 0.0024 -0.3048 0.0128
|
||
16 C :g500 0.3882 -0.0000 -0.3341 0.0042
|
||
17 O :px 0.5328 0.0000 0.4251 0.1047
|
||
18 O :px 2.6349 -0.0000 2.5823 0.5493
|
||
19 O :px -9.7300 0.0000 -9.4161 -1.9604
|
||
20 O :px 1.0642 -0.0000 1.5035 0.2550
|
||
21 O :dxz -0.0214 -0.0000 0.0170 -0.0005
|
||
22 O :dxz 0.0535 0.0000 -0.0532 0.0255
|
||
23 O :dxz -0.6550 -0.0000 -0.0486 -0.1387
|
||
24 O :fxxx 0.0432 0.0011 0.0432 0.0079
|
||
25 O :fxyy 0.0432 -0.0033 0.0432 0.0079
|
||
26 O :fxzz 0.0391 -0.0000 0.0297 0.0029
|
||
27 O :fxxx 1.1195 -0.0097 1.0769 0.2134
|
||
28 O :fxyy 1.1195 0.0290 1.0769 0.2134
|
||
29 O :fxzz 1.1278 -0.0000 1.2235 0.2473
|
||
|
||
Molecular orbitals for symmetry species 3 (B2 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 C :py -0.3780 -0.7343 0.5463 0.2015 0.0664 1.2042 -0.1865
|
||
2 C :py -0.0005 -0.1007 -1.0411 0.1027 0.1064 2.9293 0.2846
|
||
3 C :py 0.0425 0.5002 4.7823 -0.5083 -0.4275 -12.4310 -1.5136
|
||
4 C :py 0.0183 -0.5162 -1.9730 -0.7948 0.7429 1.2585 -0.2777
|
||
5 C :dyz -0.0056 0.0042 -0.0004 0.0390 0.4138 -0.0485 -0.4281
|
||
6 C :dyz -0.0250 0.0020 0.0196 -0.2013 -2.1334 0.2922 2.6865
|
||
7 C :dyz -0.0308 0.0150 -0.0038 -0.1155 1.8469 -0.1924 -1.5362
|
||
8 C :fxxy -0.0004 -0.0039 -0.0264 0.0030 0.0042 0.0664 0.0055
|
||
9 C :fyyy -0.0004 -0.0039 -0.0264 0.0030 0.0042 0.0664 0.0055
|
||
10 C :fyzz -0.0025 -0.0024 -0.0266 0.0026 -0.0020 0.0656 0.0079
|
||
11 C :fxxy -0.0028 -0.0558 -0.4908 0.0595 0.0468 1.3409 0.1144
|
||
12 C :fyyy -0.0028 -0.0558 -0.4908 0.0595 0.0468 1.3409 0.1144
|
||
13 C :fyzz -0.0095 -0.0517 -0.4917 0.0091 0.1210 1.3497 0.0388
|
||
14 C :g500 0.0004 0.0011 -0.0011 0.0222 0.1946 -0.0254 -0.2171
|
||
15 C :g500 0.0004 0.0011 -0.0011 0.0222 0.1946 -0.0254 -0.2171
|
||
16 C :g500 -0.0007 0.0005 -0.0010 0.0124 0.2044 -0.0248 -0.2490
|
||
17 O :py -0.8152 0.4570 -0.0331 -0.6610 -0.1267 0.1253 -0.0908
|
||
18 O :py 0.0060 0.0866 0.0227 1.2699 0.0222 -0.1885 -0.0609
|
||
19 O :py 0.0026 -0.3360 -0.0666 -4.8772 -0.0822 0.7027 0.1139
|
||
20 O :py -0.0246 0.2922 0.0710 2.3570 -1.2165 -0.0958 1.2457
|
||
21 O :dyz 0.0034 0.0014 -0.0021 0.0004 -0.0012 -0.0022 -0.0560
|
||
22 O :dyz 0.0058 0.0052 -0.0078 0.0146 -0.0449 0.0156 0.1292
|
||
23 O :dyz 0.0238 0.0040 -0.0131 -0.0949 0.1441 -0.0367 -1.3520
|
||
24 O :fxxy -0.0003 0.0017 -0.0002 0.0216 -0.0005 -0.0024 0.0019
|
||
25 O :fyyy -0.0003 0.0017 -0.0002 0.0216 -0.0005 -0.0024 0.0019
|
||
26 O :fyzz -0.0009 0.0011 -0.0001 0.0179 0.0028 -0.0005 -0.0025
|
||
27 O :fxxy -0.0001 0.0383 0.0043 0.5353 0.0083 -0.0703 -0.0135
|
||
28 O :fyyy -0.0001 0.0383 0.0043 0.5353 0.0083 -0.0703 -0.0135
|
||
29 O :fyzz -0.0046 0.0388 0.0106 0.5577 -0.0151 -0.0741 0.0393
|
||
|
||
Orbital 8 9 10 11
|
||
1 C :py -0.0858 -0.0000 -0.0136 1.0239
|
||
2 C :py 0.1383 0.0000 -0.1221 -2.5205
|
||
3 C :py -0.7988 -0.0000 0.3194 11.6651
|
||
4 C :py -0.1120 0.0000 -0.5435 -1.3260
|
||
5 C :dyz 0.7697 -0.0000 -0.6041 0.0298
|
||
6 C :dyz -4.6462 0.0000 3.7633 -0.1129
|
||
7 C :dyz 0.6542 -0.0000 -1.0313 -0.0158
|
||
8 C :fxxy 0.0082 -0.0691 -0.0064 -0.0948
|
||
9 C :fyyy 0.0082 0.0230 -0.0064 -0.0948
|
||
10 C :fyzz -0.0030 0.0000 0.0399 -0.1018
|
||
11 C :fxxy 0.0907 0.6431 0.0875 -1.6969
|
||
12 C :fyyy 0.0907 -0.2144 0.0875 -1.6969
|
||
13 C :fyzz 0.1112 0.0000 -0.4883 -1.6646
|
||
14 C :g500 0.3977 0.0024 -0.3048 0.0128
|
||
15 C :g500 0.3977 -0.0008 -0.3048 0.0128
|
||
16 C :g500 0.3882 -0.0000 -0.3341 0.0042
|
||
17 O :py 0.5328 0.0000 0.4251 0.1047
|
||
18 O :py 2.6349 -0.0000 2.5823 0.5493
|
||
19 O :py -9.7300 0.0000 -9.4161 -1.9604
|
||
20 O :py 1.0642 0.0000 1.5035 0.2550
|
||
21 O :dyz -0.0214 0.0000 0.0170 -0.0005
|
||
22 O :dyz 0.0535 -0.0000 -0.0532 0.0255
|
||
23 O :dyz -0.6550 -0.0000 -0.0486 -0.1387
|
||
24 O :fxxy 0.0432 -0.0033 0.0432 0.0079
|
||
25 O :fyyy 0.0432 0.0011 0.0432 0.0079
|
||
26 O :fyzz 0.0391 -0.0000 0.0297 0.0029
|
||
27 O :fxxy 1.1195 0.0290 1.0769 0.2134
|
||
28 O :fyyy 1.1195 -0.0097 1.0769 0.2134
|
||
29 O :fyzz 1.1278 -0.0000 1.2235 0.2473
|
||
|
||
Molecular orbitals for symmetry species 4 (A2 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 C :dxy -0.4039 -0.1048 1.1547 0.0991 -1.1014 -2.4510 -0.1998
|
||
2 C :dxy 2.0881 0.5888 -6.9633 -0.5880 4.8045 11.2518 0.8915
|
||
3 C :dxy -1.2985 -0.4567 1.2060 0.2863 -0.4666 -0.9710 -0.2757
|
||
4 C :fxyz 0.0005 -0.0206 -0.0001 -0.1089 0.0506 -0.0415 -0.0146
|
||
5 C :fxyz -0.0110 0.1827 -0.0380 1.1137 -0.3569 0.2372 -0.2336
|
||
6 C :g500 -0.1944 -0.0501 0.5947 0.0503 -0.5437 -1.1626 -0.0938
|
||
7 C :g500 -0.1944 -0.0501 0.5947 0.0503 -0.5437 -1.1626 -0.0938
|
||
8 C :g500 -0.1945 -0.0563 0.5970 0.0506 -0.4226 -1.2559 -0.1019
|
||
9 O :dxy -0.0080 0.0781 0.0098 -0.0166 -0.0162 -0.0030 -0.0217
|
||
10 O :dxy 0.0127 -0.2385 -0.0499 0.0395 0.3317 -0.0575 -0.9256
|
||
11 O :dxy -0.0448 1.0258 0.0598 -0.6316 -0.0403 -0.0483 0.8737
|
||
12 O :fxyz 0.0019 -0.0014 -0.0033 -0.0003 0.0682 -0.0385 0.0293
|
||
13 O :fxyz -0.0002 0.0021 0.0335 -0.0343 -0.8430 0.5344 -0.3626
|
||
14 O :g500 -0.0021 0.0146 0.0032 0.0031 -0.0001 -0.0033 -0.0386
|
||
15 O :g500 -0.0021 0.0146 0.0032 0.0031 -0.0001 -0.0033 -0.0386
|
||
16 O :g500 -0.0027 0.0140 0.0025 -0.0055 -0.0022 -0.0069 -0.0446
|
||
|
||
Orbital 8 9 10
|
||
1 C :dxy -0.0000 0.2384 -0.0342
|
||
2 C :dxy 0.0000 -1.1527 0.1398
|
||
3 C :dxy -0.0000 -0.0055 0.0704
|
||
4 C :fxyz -0.0000 -0.2172 -1.1748
|
||
5 C :fxyz 0.0000 -0.2007 0.6959
|
||
6 C :g500 -0.2886 0.2215 -0.0418
|
||
7 C :g500 0.2886 0.2215 -0.0418
|
||
8 C :g500 -0.0000 -0.5496 0.1725
|
||
9 O :dxy 0.0000 0.0325 0.0353
|
||
10 O :dxy -0.0000 -0.0242 -0.0954
|
||
11 O :dxy 0.0000 0.2508 -0.2514
|
||
12 O :fxyz 0.0000 0.0367 -0.0045
|
||
13 O :fxyz 0.0000 -0.5961 0.1824
|
||
14 O :g500 -0.0026 0.0207 0.0206
|
||
15 O :g500 0.0026 0.0207 0.0206
|
||
16 O :g500 0.0000 -0.0541 -0.0087
|
||
|
||
Total CPU time used in SIRIUS : 2.37 seconds
|
||
Total wall time used in SIRIUS : 0.84 seconds
|
||
|
||
|
||
Date and time (Linux) : Mon Jan 27 10:21:03 2020
|
||
Host name : nazare028.cluster
|
||
|
||
NOTE: 1 informational messages have been issued.
|
||
Check output, result, and error files for "INFO".
|
||
|
||
|
||
.---------------------------------------.
|
||
| End of Wave Function Section (SIRIUS) |
|
||
`---------------------------------------'
|
||
|
||
|
||
|
||
.------------------------------------------.
|
||
| Starting in Coupled Cluster Section (CC) |
|
||
`------------------------------------------'
|
||
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* START OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 337
|
||
Number of t2 amplitudes : 118408
|
||
Total number of amplitudes in ccsd : 118745
|
||
|
||
Iter. 1: Coupled cluster MP2 energy : -113.1694778038417439
|
||
Iter. 1: Coupled cluster CC2 energy : -113.1667615058444625
|
||
Iter. 2: Coupled cluster CC2 energy : -113.1848728677479414
|
||
Iter. 3: Coupled cluster CC2 energy : -113.1970497459593616
|
||
Iter. 4: Coupled cluster CC2 energy : -113.1968807849425787
|
||
Iter. 5: Coupled cluster CC2 energy : -113.1965940346172346
|
||
Iter. 6: Coupled cluster CC2 energy : -113.1967028886110000
|
||
Iter. 7: Coupled cluster CC2 energy : -113.1967088712324170
|
||
Iter. 8: Coupled cluster CC2 energy : -113.1966993405781068
|
||
Iter. 9: Coupled cluster CC2 energy : -113.1966995242205343
|
||
Iter. 10: Coupled cluster CC2 energy : -113.1966993922090552
|
||
Iter. 11: Coupled cluster CC2 energy : -113.1966995092649313
|
||
Iter. 12: Coupled cluster CC2 energy : -113.1966994321766293
|
||
Iter. 13: Coupled cluster CC2 energy : -113.1966994465972931
|
||
Iter. 14: Coupled cluster CC2 energy : -113.1966994379442184
|
||
|
||
CC2 energy converged to within 0.10D-07 is -113.196699437944
|
||
Final 2-norm of the CC vector function: 9.04404694D-08
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -112.6745372678
|
||
|
||
Total MP2 energy: -113.1694778038
|
||
|
||
Total CC2 energy: -113.1966994379
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! Calculating singlet intermediates for CCLR !
|
||
+--------------------------------------------+
|
||
|
||
|
||
|
||
E-intermediates calculated
|
||
Fock-intermediate calculated
|
||
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
|
||
* *
|
||
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
|
||
+--------------------------+
|
||
! CC2 Excitation Energies !
|
||
+--------------------------+
|
||
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 118745
|
||
Converging for 1 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.276
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2558875546 6.9630545616
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -112.940811883385649
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.9631 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.1022 %
|
||
|
||
Double Excitation Contribution : 5.8978 %
|
||
|
||
||T1||/||T2|| : 3.9944
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 276 | | 0.663644 |
|
||
| 3 3 | 1 1 | 307 | | -0.663650 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | -0.101200 |
|
||
| 2 2 2 2 | 2 1 1 1 | 277 276 | 38502 | 0.055986 |
|
||
| 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | 0.101200 |
|
||
| 3 3 3 3 | 2 1 1 1 | 308 307 | 47585 | -0.055986 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9527
|
||
|
||
Printed all single excitations greater than 0.194013
|
||
|
||
Printed all double excitations greater than 0.048571
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 237153
|
||
Converging for 1 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.276
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1954540838 5.3185761697
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -113.001245354142242
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.3186 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4550 %
|
||
|
||
Double Excitation Contribution (+/-): 0.9087 % / 0.6362 %
|
||
|
||
||T1||/||T2|| : 7.9829
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 276 | | 0.673651 |
|
||
| 3 3 | 1 1 | 307 | | 0.673502 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.069215 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9551
|
||
|
||
|
||
Printed all single excitations greater than 0.198449
|
||
|
||
|
||
Printed all double excitations greater than 0.024859
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 108480
|
||
Converging for 1 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.125
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2432678422 6.6196547207
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -112.953431595719024
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.6197 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.3824 %
|
||
|
||
Double Excitation Contribution : 5.6176 %
|
||
|
||
||T1||/||T2|| : 4.0989
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 5 | 125 | | 0.934154 |
|
||
| 2 1 | 2 5 | 126 | | -0.207223 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 27 30 5 3 | 151 140 | 31565 | -0.072162 |
|
||
| 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.094787 |
|
||
| 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | 0.113344 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9709
|
||
|
||
Printed all single excitations greater than 0.194301
|
||
|
||
Printed all double excitations greater than 0.047403
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 216734
|
||
Converging for 1 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.125
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1855863954 5.0500627081
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -113.011113042592498
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.0501 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8410 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3382 % / 0.8208 %
|
||
|
||
||T1||/||T2|| : 9.2346
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 5 | 125 | | 0.948714 |
|
||
| 2 1 | 2 5 | 126 | | -0.244397 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 8 31 1 3 | 8 141 | (+) 31648 | 0.030571 |
|
||
| 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.039964 |
|
||
| 2 1 1 1 | 23 21 5 4 | 147 186 | (+) 41957 | 0.021707 |
|
||
| 1 1 2 1 | 48 30 1 3 | 203 140 | (-) 31617 | -0.030347 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9817
|
||
|
||
|
||
Printed all single excitations greater than 0.198838
|
||
|
||
|
||
Printed all double excitations greater than 0.021532
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 108480
|
||
Converging for 1 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.125
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2432678422 6.6196547207
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -112.953431595719024
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.6197 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.3824 %
|
||
|
||
Double Excitation Contribution : 5.6176 %
|
||
|
||
||T1||/||T2|| : 4.0989
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 5 | 125 | | 0.934154 |
|
||
| 3 1 | 2 5 | 126 | | -0.207223 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 27 30 5 3 | 151 140 | 31565 | -0.072162 |
|
||
| 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.113344 |
|
||
| 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | 0.094787 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9709
|
||
|
||
Printed all single excitations greater than 0.194301
|
||
|
||
Printed all double excitations greater than 0.047403
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 216734
|
||
Converging for 1 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.125
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1855863954 5.0500627081
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -113.011113042592484
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.0501 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8410 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3382 % / 0.8208 %
|
||
|
||
||T1||/||T2|| : 9.2346
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 5 | 125 | | 0.948714 |
|
||
| 3 1 | 2 5 | 126 | | -0.244397 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.030347 |
|
||
| 3 1 1 1 | 23 21 5 4 | 147 186 | (+) 41957 | 0.021707 |
|
||
| 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | -0.039964 |
|
||
| 2 2 3 1 | 29 4 1 5 | 140 128 | (+) 94336 | -0.030571 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9817
|
||
|
||
|
||
Printed all single excitations greater than 0.198838
|
||
|
||
|
||
Printed all double excitations greater than 0.021532
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 99072
|
||
Converging for 1 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.112
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2449635570 6.6657974667
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -112.951735880953635
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.6658 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.2452 %
|
||
|
||
Double Excitation Contribution : 6.7548 %
|
||
|
||
||T1||/||T2|| : 3.7154
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 112 | | 0.660093 |
|
||
| 3 2 | 1 1 | 81 | | -0.660029 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | 0.090172 |
|
||
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.090175 |
|
||
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.090175 |
|
||
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | 0.090173 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9507
|
||
|
||
Printed all single excitations greater than 0.193127
|
||
|
||
Printed all double excitations greater than 0.051980
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 198002
|
||
Converging for 1 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.112
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2222354638 6.0473345896
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -112.974463974177098
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.0473 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1931 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3500 % / 1.4569 %
|
||
|
||
||T1||/||T2|| : 7.3719
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 112 | | 0.675521 |
|
||
| 3 2 | 1 1 | 81 | | 0.675718 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.038472 |
|
||
| 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.038455 |
|
||
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.042229 |
|
||
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.042247 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9589
|
||
|
||
|
||
Printed all single excitations greater than 0.198185
|
||
|
||
|
||
Printed all double excitations greater than 0.026884
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 337
|
||
Number of t2 amplitudes : 118408
|
||
Total number of amplitudes in ccsd : 118745
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -113.1966994379442184
|
||
Iter. 1: Coupled cluster CCSD energy : -113.1279668671542993
|
||
Iter. 2: Coupled cluster CCSD energy : -113.1499119591097156
|
||
Iter. 3: Coupled cluster CCSD energy : -113.1568403281776227
|
||
Iter. 4: Coupled cluster CCSD energy : -113.1569544700057577
|
||
Iter. 5: Coupled cluster CCSD energy : -113.1568003630866173
|
||
Iter. 6: Coupled cluster CCSD energy : -113.1566079525480575
|
||
Iter. 7: Coupled cluster CCSD energy : -113.1565143734209613
|
||
Iter. 8: Coupled cluster CCSD energy : -113.1565115518839661
|
||
Iter. 9: Coupled cluster CCSD energy : -113.1565052247218972
|
||
Iter. 10: Coupled cluster CCSD energy : -113.1565068619528915
|
||
Iter. 11: Coupled cluster CCSD energy : -113.1565057147091409
|
||
Iter. 12: Coupled cluster CCSD energy : -113.1565056722224796
|
||
Iter. 13: Coupled cluster CCSD energy : -113.1565056092132835
|
||
Iter. 14: Coupled cluster CCSD energy : -113.1565056163139786
|
||
|
||
CCSD energy converged to within 0.10D-07 is -113.156505616314
|
||
Final 2-norm of the CC vector function: 3.17526965D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -112.6745372678
|
||
|
||
Total RSTAR energy: -113.1966994379
|
||
|
||
Total CCSD energy: -113.1565056163
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! Calculating singlet intermediates for CCLR !
|
||
+--------------------------------------------+
|
||
|
||
|
||
|
||
E-intermediates calculated
|
||
Fock-intermediate calculated
|
||
Gamma-intermediate calculated
|
||
BF-intermediate calculated
|
||
C-intermediate calculated
|
||
D-intermediate calculated
|
||
|
||
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! Calculating triplet intermediates for CCLR !
|
||
+--------------------------------------------+
|
||
|
||
|
||
|
||
Triplet D and CD intermediate calculated
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
|
||
* *
|
||
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
|
||
+---------------------------+
|
||
! CCSD Excitation Energies !
|
||
+---------------------------+
|
||
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 118745
|
||
Converging for 1 roots.
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2242922829 6.1033034853
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -112.932213333413017
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.1033 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.6551 %
|
||
|
||
Double Excitation Contribution : 7.3449 %
|
||
|
||
||T1||/||T2|| : 3.5518
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 276 | | 0.658184 |
|
||
| 3 3 | 1 1 | 307 | | -0.658183 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | -0.117100 |
|
||
| 2 2 2 2 | 2 1 1 1 | 277 276 | 38502 | 0.061316 |
|
||
| 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | 0.117100 |
|
||
| 3 3 3 3 | 2 1 1 1 | 308 307 | 47585 | -0.061316 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9494
|
||
|
||
Printed all single excitations greater than 0.192515
|
||
|
||
Printed all double excitations greater than 0.054203
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 237153
|
||
Converging for 1 roots.
|
||
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1682614428 4.5786267675
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -112.988244173524791
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.5786 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6374 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6699 % / 0.6927 %
|
||
|
||
||T1||/||T2|| : 8.5083
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 276 | | 0.673975 |
|
||
| 3 3 | 1 1 | 307 | | 0.673878 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.056864 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9548
|
||
|
||
|
||
Printed all single excitations greater than 0.198633
|
||
|
||
|
||
Printed all double excitations greater than 0.023346
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 108480
|
||
Converging for 1 roots.
|
||
Vector nr. 3 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2361531447 6.4260539532
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -112.920352471599159
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.4261 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.5809 %
|
||
|
||
Double Excitation Contribution : 5.4191 %
|
||
|
||
||T1||/||T2|| : 4.1777
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 5 | 125 | | 0.933844 |
|
||
| 2 1 | 2 5 | 126 | | -0.216209 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 27 30 5 3 | 151 140 | 31565 | -0.071504 |
|
||
| 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.071450 |
|
||
| 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | 0.104293 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9695
|
||
|
||
Printed all single excitations greater than 0.194505
|
||
|
||
Printed all double excitations greater than 0.046558
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 216734
|
||
Converging for 1 roots.
|
||
Vector nr. 4 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1739945655 4.7346329734
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -112.982511050772942
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.7346 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8047 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2137 % / 0.9816 %
|
||
|
||
||T1||/||T2|| : 9.0920
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 5 | 125 | | 0.945935 |
|
||
| 2 1 | 2 5 | 126 | | -0.253639 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 8 31 1 3 | 8 141 | (+) 31648 | 0.022837 |
|
||
| 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.037329 |
|
||
| 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | -0.023609 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9806
|
||
|
||
|
||
Printed all single excitations greater than 0.198801
|
||
|
||
|
||
Printed all double excitations greater than 0.021866
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 108480
|
||
Converging for 1 roots.
|
||
Vector nr. 5 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2361531447 6.4260539532
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -112.920352471599131
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.4261 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.5809 %
|
||
|
||
Double Excitation Contribution : 5.4191 %
|
||
|
||
||T1||/||T2|| : 4.1777
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 5 | 125 | | 0.933844 |
|
||
| 3 1 | 2 5 | 126 | | -0.216209 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 27 30 5 3 | 151 140 | 31565 | -0.071504 |
|
||
| 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.104293 |
|
||
| 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | 0.071450 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9695
|
||
|
||
Printed all single excitations greater than 0.194505
|
||
|
||
Printed all double excitations greater than 0.046558
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 216734
|
||
Converging for 1 roots.
|
||
Vector nr. 6 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1739945655 4.7346329734
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -112.982511050772928
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.7346 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8047 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2137 % / 0.9816 %
|
||
|
||
||T1||/||T2|| : 9.0920
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 5 | 125 | | 0.945935 |
|
||
| 3 1 | 2 5 | 126 | | -0.253639 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | -0.037329 |
|
||
| 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | -0.023609 |
|
||
| 2 2 3 1 | 29 4 1 5 | 140 128 | (+) 94336 | -0.022837 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9806
|
||
|
||
|
||
Printed all single excitations greater than 0.198801
|
||
|
||
|
||
Printed all double excitations greater than 0.021866
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 99072
|
||
Converging for 1 roots.
|
||
Vector nr. 7 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2202869623 5.9943131664
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -112.936218654059303
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.9943 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.6658 %
|
||
|
||
Double Excitation Contribution : 7.3342 %
|
||
|
||
||T1||/||T2|| : 3.5545
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 112 | | 0.657981 |
|
||
| 3 2 | 1 1 | 81 | | -0.657908 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | 0.096620 |
|
||
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.096633 |
|
||
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.096634 |
|
||
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | 0.096620 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9503
|
||
|
||
Printed all single excitations greater than 0.192526
|
||
|
||
Printed all double excitations greater than 0.054164
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 198002
|
||
Converging for 1 roots.
|
||
Vector nr. 8 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1967712526 5.3544181554
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -112.959734363734356
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.3544 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2896 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2207 % / 1.4897 %
|
||
|
||
||T1||/||T2|| : 7.5806
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 112 | | 0.675834 |
|
||
| 3 2 | 1 1 | 81 | | 0.676013 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.034350 |
|
||
| 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.034339 |
|
||
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.044263 |
|
||
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.044278 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9592
|
||
|
||
|
||
Printed all single excitations greater than 0.198282
|
||
|
||
|
||
Printed all double excitations greater than 0.026157
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 337
|
||
Number of t2 amplitudes : 118408
|
||
Total number of amplitudes in ccsd : 118745
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -113.1565056163139786
|
||
Iter. 1: Coupled cluster CC3 energy : -113.1965466950307331
|
||
Iter. 2: Coupled cluster CC3 energy : -113.1916219062782716
|
||
Iter. 3: Coupled cluster CC3 energy : -113.1931713868454921
|
||
Iter. 4: Coupled cluster CC3 energy : -113.1940284986359018
|
||
Iter. 5: Coupled cluster CC3 energy : -113.1939857878798819
|
||
Iter. 6: Coupled cluster CC3 energy : -113.1940212195079027
|
||
Iter. 7: Coupled cluster CC3 energy : -113.1940314873037181
|
||
Iter. 8: Coupled cluster CC3 energy : -113.1940304020586154
|
||
Iter. 9: Coupled cluster CC3 energy : -113.1940305755867371
|
||
Iter. 10: Coupled cluster CC3 energy : -113.1940304896938301
|
||
Iter. 11: Coupled cluster CC3 energy : -113.1940305470666885
|
||
Iter. 12: Coupled cluster CC3 energy : -113.1940305903814874
|
||
Iter. 13: Coupled cluster CC3 energy : -113.1940305883183839
|
||
|
||
CC3 energy converged to within 0.10D-07 is -113.194030588318
|
||
Final 2-norm of the CC vector function: 8.91292748D-08
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -112.6745372678
|
||
|
||
Total RSTAR energy: -113.1565056163
|
||
|
||
Total CC3 energy: -113.1940305883
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! Calculating singlet intermediates for CCLR !
|
||
+--------------------------------------------+
|
||
|
||
|
||
|
||
E-intermediates calculated
|
||
Fock-intermediate calculated
|
||
Gamma-intermediate calculated
|
||
BF-intermediate calculated
|
||
C-intermediate calculated
|
||
D-intermediate calculated
|
||
|
||
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! Calculating triplet intermediates for CCLR !
|
||
+--------------------------------------------+
|
||
|
||
|
||
|
||
Triplet D and CD intermediate calculated
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
|
||
* *
|
||
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
|
||
+--------------------------+
|
||
! CC3 Excitation Energies !
|
||
+--------------------------+
|
||
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 118745
|
||
Converging for 1 roots.
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.224292
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2310125119 6.2861702180
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -112.963018076439766
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.2862 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.0724 %
|
||
|
||
Double Excitation Contribution : 9.9276 %
|
||
|
||
||T1||/||T2|| : 3.0121
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 276 | | 0.649370 |
|
||
| 3 3 | 1 1 | 307 | | -0.649370 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | -0.142984 |
|
||
| 2 2 2 2 | 2 1 1 1 | 277 276 | 38502 | 0.081065 |
|
||
| 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | 0.142984 |
|
||
| 3 3 3 3 | 2 1 1 1 | 308 307 | 47585 | -0.081065 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9473
|
||
|
||
Printed all single excitations greater than 0.189813
|
||
|
||
Printed all double excitations greater than 0.063016
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.231013
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.230981 6.285312
|
||
|
||
Converged root to diff. 0.000032 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -112.963049599644833
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.2853 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.0594 %
|
||
|
||
Double Excitation Contribution : 9.9406 %
|
||
|
||
||T1||/||T2|| : 3.0099
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 276 | | 0.649325 |
|
||
| 3 3 | 1 1 | 307 | | -0.649325 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | -0.143120 |
|
||
| 2 2 2 2 | 2 1 1 1 | 277 276 | 38502 | 0.081154 |
|
||
| 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | 0.143120 |
|
||
| 3 3 3 3 | 2 1 1 1 | 308 307 | 47585 | -0.081154 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9473
|
||
|
||
Printed all single excitations greater than 0.189799
|
||
|
||
Printed all double excitations greater than 0.063057
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 237153
|
||
Converging for 1 roots.
|
||
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.168261
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1808922869 4.9223295204
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -113.013138301384501
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.9223 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0582 %
|
||
|
||
Double Excitation Contribution (+/-): 1.1201 % / 0.8217 %
|
||
|
||
||T1||/||T2|| : 7.1062
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 276 | | 0.672546 |
|
||
| 3 3 | 1 1 | 307 | | 0.672481 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.079084 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9544
|
||
|
||
|
||
Printed all single excitations greater than 0.198049
|
||
|
||
|
||
Printed all double excitations greater than 0.027870
|
||
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.180892
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.180902 4.922592
|
||
|
||
Converged root to diff. -0.000010 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -113.013128653776505
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.9226 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0516 %
|
||
|
||
Double Excitation Contribution (+/-): 1.1260 % / 0.8224 %
|
||
|
||
||T1||/||T2|| : 7.0939
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 276 | | 0.672522 |
|
||
| 3 3 | 1 1 | 307 | | 0.672464 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.079358 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9544
|
||
|
||
|
||
Printed all single excitations greater than 0.198042
|
||
|
||
|
||
Printed all double excitations greater than 0.027917
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 108480
|
||
Converging for 1 roots.
|
||
Vector nr. 3 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.236153
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2359838265 6.4214465699
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -112.958046761831739
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.4214 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.5876 %
|
||
|
||
Double Excitation Contribution : 7.4124 %
|
||
|
||
||T1||/||T2|| : 3.5343
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 5 | 125 | | 0.928677 |
|
||
| 2 1 | 2 5 | 126 | | -0.199632 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 27 30 5 3 | 151 140 | 31565 | -0.079401 |
|
||
| 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.096022 |
|
||
| 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | 0.133674 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9673
|
||
|
||
Printed all single excitations greater than 0.192445
|
||
|
||
Printed all double excitations greater than 0.054451
|
||
Vector nr. 3 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.235984
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.235985 6.421471
|
||
|
||
Converged root to diff. -0.000001 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -112.958045882045852
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.4215 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.5876 %
|
||
|
||
Double Excitation Contribution : 7.4124 %
|
||
|
||
||T1||/||T2|| : 3.5343
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 5 | 125 | | 0.928677 |
|
||
| 2 1 | 2 5 | 126 | | -0.199632 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 27 30 5 3 | 151 140 | 31565 | -0.079401 |
|
||
| 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.096022 |
|
||
| 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | 0.133674 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9673
|
||
|
||
Printed all single excitations greater than 0.192445
|
||
|
||
Printed all double excitations greater than 0.054451
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 216734
|
||
Converging for 1 roots.
|
||
Vector nr. 4 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.173995
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1744192108 4.7461881577
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -113.019611377555719
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.7462 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2586 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3121 % / 1.4293 %
|
||
|
||
||T1||/||T2|| : 7.5116
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 5 | 125 | | 0.944713 |
|
||
| 2 1 | 2 5 | 126 | | -0.239759 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 8 31 1 3 | 8 141 | (+) 31648 | 0.031880 |
|
||
| 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.049555 |
|
||
| 4 1 1 3 | 14 7 3 1 | 46 178 | (-) 101342 | -0.027368 |
|
||
| 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | -0.037518 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9775
|
||
|
||
|
||
Printed all single excitations greater than 0.198251
|
||
|
||
|
||
Printed all double excitations greater than 0.026393
|
||
Vector nr. 4 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.174419
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.174418 4.746144
|
||
|
||
Converged root to diff. 0.000002 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -113.019613013096020
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.7461 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2586 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3121 % / 1.4293 %
|
||
|
||
||T1||/||T2|| : 7.5116
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 5 | 125 | | 0.944713 |
|
||
| 2 1 | 2 5 | 126 | | -0.239759 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 8 31 1 3 | 8 141 | (+) 31648 | 0.031880 |
|
||
| 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.049555 |
|
||
| 4 1 1 3 | 14 7 3 1 | 46 178 | (-) 101342 | -0.027368 |
|
||
| 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | -0.037518 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9775
|
||
|
||
|
||
Printed all single excitations greater than 0.198251
|
||
|
||
|
||
Printed all double excitations greater than 0.026393
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 108480
|
||
Converging for 1 roots.
|
||
Vector nr. 5 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.236153
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2359838265 6.4214465699
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -112.958046761831739
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.4214 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.5876 %
|
||
|
||
Double Excitation Contribution : 7.4124 %
|
||
|
||
||T1||/||T2|| : 3.5343
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 5 | 125 | | 0.928677 |
|
||
| 3 1 | 2 5 | 126 | | -0.199632 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 27 30 5 3 | 151 140 | 31565 | -0.079401 |
|
||
| 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.133674 |
|
||
| 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | 0.096022 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9673
|
||
|
||
Printed all single excitations greater than 0.192445
|
||
|
||
Printed all double excitations greater than 0.054451
|
||
Vector nr. 5 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.235984
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.235985 6.421471
|
||
|
||
Converged root to diff. -0.000001 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -112.958045882045852
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.4215 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.5876 %
|
||
|
||
Double Excitation Contribution : 7.4124 %
|
||
|
||
||T1||/||T2|| : 3.5343
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 5 | 125 | | 0.928677 |
|
||
| 3 1 | 2 5 | 126 | | -0.199632 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 27 30 5 3 | 151 140 | 31565 | -0.079401 |
|
||
| 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.133674 |
|
||
| 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | 0.096022 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9673
|
||
|
||
Printed all single excitations greater than 0.192445
|
||
|
||
Printed all double excitations greater than 0.054451
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 216734
|
||
Converging for 1 roots.
|
||
Vector nr. 6 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.173995
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1744192108 4.7461881577
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -113.019611377555719
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.7462 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2586 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3121 % / 1.4293 %
|
||
|
||
||T1||/||T2|| : 7.5116
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 5 | 125 | | 0.944713 |
|
||
| 3 1 | 2 5 | 126 | | -0.239759 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | -0.049555 |
|
||
| 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | -0.037518 |
|
||
| 2 2 3 1 | 29 4 1 5 | 140 128 | (+) 94336 | -0.031880 |
|
||
| 2 2 3 1 | 29 4 1 5 | 140 128 | (-) 94336 | -0.027368 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9775
|
||
|
||
|
||
Printed all single excitations greater than 0.198251
|
||
|
||
|
||
Printed all double excitations greater than 0.026393
|
||
Vector nr. 6 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.174419
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.174418 4.746144
|
||
|
||
Converged root to diff. 0.000002 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -113.019613013096020
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.7461 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2586 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3121 % / 1.4293 %
|
||
|
||
||T1||/||T2|| : 7.5116
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 5 | 125 | | 0.944713 |
|
||
| 3 1 | 2 5 | 126 | | -0.239759 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | -0.049555 |
|
||
| 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | -0.037518 |
|
||
| 2 2 3 1 | 29 4 1 5 | 140 128 | (+) 94336 | -0.031880 |
|
||
| 2 2 3 1 | 29 4 1 5 | 140 128 | (-) 94336 | -0.027368 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9775
|
||
|
||
|
||
Printed all single excitations greater than 0.198251
|
||
|
||
|
||
Printed all double excitations greater than 0.026393
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 99072
|
||
Converging for 1 roots.
|
||
Vector nr. 7 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.220287
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2270545262 6.1784679502
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -112.966976062074139
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.1785 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.1412 %
|
||
|
||
Double Excitation Contribution : 10.8588 %
|
||
|
||
||T1||/||T2|| : 2.8652
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 112 | | 0.645635 |
|
||
| 3 2 | 1 1 | 81 | | -0.645566 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | 0.124882 |
|
||
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.124896 |
|
||
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.124897 |
|
||
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | 0.124881 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9466
|
||
|
||
Printed all single excitations greater than 0.188829
|
||
|
||
Printed all double excitations greater than 0.065905
|
||
Vector nr. 7 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.227055
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.227029 6.177783
|
||
|
||
Converged root to diff. 0.000025 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -112.967001223485369
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.1778 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.1225 %
|
||
|
||
Double Excitation Contribution : 10.8775 %
|
||
|
||
||T1||/||T2|| : 2.8624
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 112 | | 0.645563 |
|
||
| 3 2 | 1 1 | 81 | | -0.645495 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | 0.125025 |
|
||
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.125039 |
|
||
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.125040 |
|
||
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | 0.125024 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9465
|
||
|
||
Printed all single excitations greater than 0.188809
|
||
|
||
Printed all double excitations greater than 0.065962
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 198002
|
||
Converging for 1 roots.
|
||
Vector nr. 8 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.196771
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2070417882 5.6338936471
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -112.986988800085030
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.6339 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4785 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2542 % / 2.2673 %
|
||
|
||
||T1||/||T2|| : 6.2176
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 112 | | 0.673514 |
|
||
| 3 2 | 1 1 | 81 | | 0.673660 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.045879 |
|
||
| 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.045868 |
|
||
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.059550 |
|
||
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.059565 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9585
|
||
|
||
|
||
Printed all single excitations greater than 0.197462
|
||
|
||
|
||
Printed all double excitations greater than 0.031759
|
||
Vector nr. 8 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.207042
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.207029 5.633556
|
||
|
||
Converged root to diff. 0.000012 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -112.987001191708785
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.6336 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4713 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2544 % / 2.2743 %
|
||
|
||
||T1||/||T2|| : 6.2086
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 112 | | 0.673493 |
|
||
| 3 2 | 1 1 | 81 | | 0.673630 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.045985 |
|
||
| 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.045975 |
|
||
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.059681 |
|
||
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.059696 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9585
|
||
|
||
|
||
Printed all single excitations greater than 0.197455
|
||
|
||
|
||
Printed all double excitations greater than 0.031804
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
Total SCF energy: -112.6745372678
|
||
Total MP2 energy: -113.1694778038
|
||
Total CC2 energy: -113.1966994379
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1A1 | 1 | 0.2558876 | 6.96305 | 56160.826 | 94.10 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A1 | 1 | 0.1954541 | 5.31858 | 42897.213 | 98.46 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1 | 1 | 0.2432678 | 6.61965 | 53391.120 | 94.38 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1 | 1 | 0.1855864 | 5.05006 | 40731.505 | 98.84 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2 | 1 | 0.2432678 | 6.61965 | 53391.120 | 94.38 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2 | 1 | 0.1855864 | 5.05006 | 40731.505 | 98.84 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1A2 | 1 | 0.2449636 | 6.66580 | 53763.286 | 93.25 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A2 | 1 | 0.2222355 | 6.04733 | 48775.046 | 98.19 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1A1 -112.9408118834
|
||
1 ^3A1 -113.0012453541
|
||
1 ^1B1 -112.9534315957
|
||
1 ^3B1 -113.0111130426
|
||
1 ^1B2 -112.9534315957
|
||
1 ^3B2 -113.0111130426
|
||
1 ^1A2 -112.9517358810
|
||
1 ^3A2 -112.9744639742
|
||
|
||
|
||
Total SCF energy: -112.6745372678
|
||
Total RSTAR energy: -113.1966994379
|
||
Total CCSD energy: -113.1565056163
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1A1 | 1 | 0.2242923 | 6.10330 | 49226.466 | 92.66 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A1 | 1 | 0.1682614 | 4.57863 | 36929.118 | 98.64 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1 | 1 | 0.2361531 | 6.42605 | 51829.624 | 94.58 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1 | 1 | 0.1739946 | 4.73463 | 38187.393 | 98.80 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2 | 1 | 0.2361531 | 6.42605 | 51829.624 | 94.58 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2 | 1 | 0.1739946 | 4.73463 | 38187.393 | 98.80 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1A2 | 1 | 0.2202870 | 5.99431 | 48347.399 | 92.67 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A2 | 1 | 0.1967713 | 5.35442 | 43186.298 | 98.29 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1A1 -112.9322133334
|
||
1 ^3A1 -112.9882441735
|
||
1 ^1B1 -112.9203524716
|
||
1 ^3B1 -112.9825110508
|
||
1 ^1B2 -112.9203524716
|
||
1 ^3B2 -112.9825110508
|
||
1 ^1A2 -112.9362186541
|
||
1 ^3A2 -112.9597343637
|
||
|
||
|
||
Total SCF energy: -112.6745372678
|
||
Total RSTAR energy: -113.1565056163
|
||
Total CC3 energy: -113.1940305883
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1A1 | 1 | 0.2309810 | 6.28531 | 50694.467 | 90.06 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A1 | 1 | 0.1809019 | 4.92259 | 39703.385 | 98.05 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1 | 1 | 0.2359847 | 6.42147 | 51792.656 | 92.59 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1 | 1 | 0.1744176 | 4.74614 | 38280.233 | 98.26 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2 | 1 | 0.2359847 | 6.42147 | 51792.656 | 92.59 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2 | 1 | 0.1744176 | 4.74614 | 38280.233 | 98.26 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1A2 | 1 | 0.2270294 | 6.17778 | 49827.186 | 89.12 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A2 | 1 | 0.2070294 | 5.63356 | 45437.700 | 97.47 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1A1 -112.9630495996
|
||
1 ^3A1 -113.0131286538
|
||
1 ^1B1 -112.9580458820
|
||
1 ^3B1 -113.0196130131
|
||
1 ^1B2 -112.9580458820
|
||
1 ^3B2 -113.0196130131
|
||
1 ^1A2 -112.9670012235
|
||
1 ^3A2 -112.9870011917
|
||
|
||
1 a.u. = 27.21138 eV.
|
||
1 a.u. = 219474.62934 cm-1.
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* END OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
CPU and wall time for CC : 13850.273 3470.583
|
||
|
||
|
||
Date and time (Linux) : Mon Jan 27 11:18:53 2020
|
||
Host name : nazare028.cluster
|
||
|
||
|
||
.-------------------------------------.
|
||
| End of Coupled Cluster Section (CC) |
|
||
`-------------------------------------'
|
||
|
||
Total CPU time used in DALTON: 3 hours 50 minutes 57 seconds
|
||
Total wall time used in DALTON: 57 minutes 53 seconds
|
||
|
||
|
||
Date and time (Linux) : Mon Jan 27 11:18:53 2020
|
||
Host name : nazare028.cluster
|