4336 lines
171 KiB
Plaintext
4336 lines
171 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
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the code or for the correctness of the results.
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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) : Sun Jan 26 08:40:54 2020
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Host name : nazare088.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
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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/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
|
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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
|
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C++ compiler version | icpc (ICC) 18.0.3 20180410
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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 3.400
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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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Overall default print level: 0
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Print level for DALTON.STAT: 1
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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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SYMADD: Requested addition of symmetry
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--------------------------------------
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Symmetry test threshold: 5.00E-06
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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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|
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Symmetry Independent Centres
|
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----------------------------
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8 : 0.00000000 0.00000000 1.45740753 Isotope 1
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6 : 0.00000000 0.00000000 -1.94259247 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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|
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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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|
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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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|
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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
|
|||
|
|
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|
| A1 B1 B2 A2
|
|||
|
-----+--------------------
|
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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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|
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|
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Isotopic Masses
|
|||
|
---------------
|
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|
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|
C 12.000000
|
|||
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O 15.994915
|
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|
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Total mass: 27.994915 amu
|
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Natural abundance: 98.663 %
|
|||
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|
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Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
|
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|
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|
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Atoms and basis sets
|
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--------------------
|
|||
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|
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|
Number of atom types : 2
|
|||
|
Total number of atoms: 2
|
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|
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Basis set used is "cc-pVQZ" from the basis set library.
|
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|
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|
label atoms charge prim cont basis
|
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----------------------------------------------------------------------
|
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|
C 1 6.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g]
|
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O 1 8.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g]
|
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|
----------------------------------------------------------------------
|
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|
total: 2 14.0000 166 140
|
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|
----------------------------------------------------------------------
|
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Cartesian basis used.
|
|||
|
(Note that d, f, ... atomic GTOs are not all normalized.)
|
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|
|||
|
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 -1.9425924672
|
|||
|
O : 4 x 0.0000000000 5 y 0.0000000000 6 z 1.4574075328
|
|||
|
|
|||
|
|
|||
|
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 : 1.799203 0.000000
|
|||
|
|
|||
|
|
|||
|
Max interatomic separation is 1.7992 Angstrom ( 3.4000 Bohr)
|
|||
|
between atoms 2 and 1, "O " and "C ".
|
|||
|
|
|||
|
Min YX interatomic separation is 1.7992 Angstrom ( 3.4000 Bohr)
|
|||
|
|
|||
|
|
|||
|
Bond distances (Angstrom):
|
|||
|
--------------------------
|
|||
|
|
|||
|
atom 1 atom 2 distance
|
|||
|
------ ------ --------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Principal moments of inertia (u*A**2) and principal axes
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
IA 0.000000 0.000000 0.000000 1.000000
|
|||
|
IB 22.194437 0.000000 1.000000 0.000000
|
|||
|
IC 22.194437 1.000000 0.000000 0.000000
|
|||
|
|
|||
|
|
|||
|
Rotational constants
|
|||
|
--------------------
|
|||
|
|
|||
|
@ The molecule is linear.
|
|||
|
|
|||
|
B = 22770.53 MHz ( 0.759543 cm-1)
|
|||
|
|
|||
|
|
|||
|
@ Nuclear repulsion energy : 14.117647058824 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 0.00370546 0.00941834 0.03141619
|
|||
|
|
|||
|
|
|||
|
Time used in DERHAM is 0.13 seconds
|
|||
|
|
|||
|
Threshold for neglecting two-electron integrals: 1.00D-12
|
|||
|
HERMIT - Number of two-electron integrals written: 11673056 ( 24.0% )
|
|||
|
HERMIT - Megabytes written: 133.668
|
|||
|
|
|||
|
Time used in TWOINT is 4.66 seconds
|
|||
|
Total CPU time used in HERMIT: 5.00 seconds
|
|||
|
Total wall time used in HERMIT: 1.26 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
|
|||
|
-20.681356 -11.338967 -1.339136 -0.796680 -0.545386
|
|||
|
-0.303374
|
|||
|
|
|||
|
Huckel EWMO eigenvalues for symmetry : 2
|
|||
|
-0.638440 -0.384660
|
|||
|
|
|||
|
Huckel EWMO eigenvalues for symmetry : 3
|
|||
|
-0.638440 -0.384660
|
|||
|
|
|||
|
**********************************************************************
|
|||
|
*SIRIUS* a direct, restricted step, second order MCSCF program *
|
|||
|
**********************************************************************
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Sun Jan 26 08:40:56 2020
|
|||
|
Host name : nazare088.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 1.22 seconds
|
|||
|
WALL time used in FORMSUP is 0.63 seconds
|
|||
|
@ 1 -112.082846680 2.46D+00 -1.12D+02 5 1 1 0
|
|||
|
Virial theorem: -V/T = 1.989437
|
|||
|
@ MULPOP C 1.21; O -1.21;
|
|||
|
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 2 -111.530454247 4.17D+00 5.52D-01 5 1 1 0
|
|||
|
Virial theorem: -V/T = 2.026373
|
|||
|
@ MULPOP C -0.99; O 0.99;
|
|||
|
2 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 3 -112.364890722 8.70D-01 -8.34D-01 5 1 1 0
|
|||
|
Virial theorem: -V/T = 2.014670
|
|||
|
@ MULPOP C 0.11; O -0.11;
|
|||
|
3 Level shift: doubly occupied orbital energies shifted by -5.00D-02
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 4 -112.413380652 1.10D-01 -4.85D-02 5 1 1 0
|
|||
|
Virial theorem: -V/T = 2.008505
|
|||
|
@ MULPOP C 0.43; O -0.43;
|
|||
|
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 5 -112.417926337 1.13D-01 -4.55D-03 5 1 1 0
|
|||
|
|
|||
|
Info: SCF gradient has been lower than now,
|
|||
|
therefore 1 old iterations are removed from DIIS.
|
|||
|
Virial theorem: -V/T = 2.008169
|
|||
|
@ MULPOP C 0.47; O -0.47;
|
|||
|
5 Level shift: doubly occupied orbital energies shifted by -1.25D-02
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 6 -112.421143148 9.30D-02 -3.22D-03 5 1 1 0
|
|||
|
Virial theorem: -V/T = 2.008154
|
|||
|
@ MULPOP C 0.47; O -0.47;
|
|||
|
6 Level shift: doubly occupied orbital energies shifted by -1.25D-02
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 7 -112.430524005 6.52D-02 -9.38D-03 5 1 1 0
|
|||
|
Virial theorem: -V/T = 2.007085
|
|||
|
@ MULPOP C 0.42; O -0.42;
|
|||
|
7 Level shift: doubly occupied orbital energies shifted by -1.25D-02
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 8 -112.430586178 3.85D-02 -6.22D-05 5 1 1 0
|
|||
|
Virial theorem: -V/T = 2.006983
|
|||
|
@ MULPOP C 0.45; O -0.45;
|
|||
|
8 Level shift: doubly occupied orbital energies shifted by -1.25D-02
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 9 -112.431085566 1.98D-02 -4.99D-04 5 1 1 0
|
|||
|
Virial theorem: -V/T = 2.006468
|
|||
|
@ MULPOP C 0.43; O -0.43;
|
|||
|
9 Level shift: doubly occupied orbital energies shifted by -1.25D-02
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 10 -112.431135638 1.86D-03 -5.01D-05 5 1 1 0
|
|||
|
Virial theorem: -V/T = 2.006558
|
|||
|
@ MULPOP C 0.44; O -0.44;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 11 -112.431136665 2.56D-04 -1.03D-06 5 1 1 0
|
|||
|
Virial theorem: -V/T = 2.006536
|
|||
|
@ MULPOP C 0.44; O -0.44;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 12 -112.431136672 9.87D-05 -6.88D-09 5 1 1 0
|
|||
|
Virial theorem: -V/T = 2.006537
|
|||
|
@ MULPOP C 0.44; O -0.44;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 13 -112.431136674 5.04D-05 -1.54D-09 5 1 1 0
|
|||
|
Virial theorem: -V/T = 2.006536
|
|||
|
@ MULPOP C 0.44; O -0.44;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 14 -112.431136674 1.07D-05 -3.91D-10 5 1 1 0
|
|||
|
Virial theorem: -V/T = 2.006536
|
|||
|
@ MULPOP C 0.44; O -0.44;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 15 -112.431136674 3.09D-07 -2.07D-11 5 1 1 0
|
|||
|
|
|||
|
@ *** DIIS converged in 15 iterations !
|
|||
|
@ Converged SCF energy, gradient: -112.431136674015 3.09D-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 -20.61767205 -11.52985810 -1.21698520 -0.81205430 -0.47986741
|
|||
|
0.12890882 0.17963533 0.28371967 0.48265609 0.53879573
|
|||
|
0.70852175 0.77939661 0.84143141 1.12865786 1.28102470
|
|||
|
1.57103776 1.67194197 1.86155748 1.89961068 1.90405562
|
|||
|
2.03378661 2.19735231 2.38595219 3.15776971 3.50286431
|
|||
|
|
|||
|
2 B1 -0.47512981 -0.02411795 0.27410833 0.55587742 0.66385371
|
|||
|
0.94672882 1.43705419 1.72017089 1.80994515 1.96133149
|
|||
|
2.22532488 2.32094986 3.48394567 3.59656561 3.92561146
|
|||
|
4.15130870 4.45137330 4.99216886 5.54108563 6.07471595
|
|||
|
6.12097317
|
|||
|
|
|||
|
3 B2 -0.47512981 -0.02411795 0.27410833 0.55587742 0.66385371
|
|||
|
0.94672882 1.43705419 1.72017089 1.80994515 1.96133149
|
|||
|
2.22532488 2.32094986 3.48394567 3.59656561 3.92561146
|
|||
|
4.15130870 4.45137330 4.99216886 5.54108563 6.07471595
|
|||
|
6.12097317
|
|||
|
|
|||
|
4 A2 0.53879573 1.28102470 1.67194197 1.89961068 3.50286431
|
|||
|
3.73294261 4.19115160 4.95651324 5.11175596 6.16089793
|
|||
|
7.30673271 9.38935552 9.39880058 11.54926031 12.18357135
|
|||
|
21.36045665
|
|||
|
|
|||
|
E(LUMO) : -0.02411795 au (symmetry 2)
|
|||
|
- E(HOMO) : -0.47512981 au (symmetry 3)
|
|||
|
------------------------------------------
|
|||
|
gap : 0.45101186 au
|
|||
|
|
|||
|
--- Writing SIRIFC interface file
|
|||
|
|
|||
|
CPU and wall time for SCF : 3.168 1.123
|
|||
|
|
|||
|
|
|||
|
.-----------------------------------.
|
|||
|
| --- Final results from SIRIUS --- |
|
|||
|
`-----------------------------------'
|
|||
|
|
|||
|
|
|||
|
@ Spin multiplicity: 1
|
|||
|
@ Spatial symmetry: 1 ( irrep A1 in C2v )
|
|||
|
@ Total charge of molecule: 0
|
|||
|
|
|||
|
@ Final HF energy: -112.431136674015
|
|||
|
@ Nuclear repulsion: 14.117647058824
|
|||
|
@ Electronic energy: -126.548783732839
|
|||
|
|
|||
|
@ Final gradient norm: 0.000000308635
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Sun Jan 26 08:40:57 2020
|
|||
|
Host name : nazare088.cluster
|
|||
|
|
|||
|
|
|||
|
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
|
|||
|
|
|||
|
File label for MO orbitals: 26Jan20 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 1.0019 -0.0029 0.0037 -0.0024 -0.0017 0.0121
|
|||
|
2 C :s 0.0002 0.0050 0.2016 -0.9738 -0.1352 0.3471 -0.2329
|
|||
|
3 C :s 0.0004 0.0064 -0.0080 -0.0130 0.0122 0.2511 -1.3108
|
|||
|
4 C :s -0.0011 -0.0155 0.0053 -0.0364 -0.0049 0.0594 -0.2077
|
|||
|
5 C :s 0.0000 -0.0055 -0.0144 0.1064 -0.1110 -0.5417 6.0199
|
|||
|
6 C :pz 0.0001 0.0126 0.1091 0.0744 0.7951 0.5086 0.2780
|
|||
|
7 C :pz 0.0004 -0.0070 0.0059 -0.0067 -0.0073 0.1591 -0.1669
|
|||
|
8 C :pz -0.0016 -0.0074 -0.0308 0.0017 0.0047 -0.7244 0.8217
|
|||
|
9 C :pz -0.0000 -0.0031 -0.0143 0.0019 -0.0631 0.9509 0.0502
|
|||
|
10 C :dxx -0.0001 -0.0009 0.0008 -0.0030 -0.0007 -0.0053 0.0227
|
|||
|
11 C :dyy -0.0001 -0.0009 0.0008 -0.0030 -0.0007 -0.0053 0.0227
|
|||
|
12 C :dzz 0.0001 -0.0015 0.0011 -0.0042 -0.0002 0.0024 0.0195
|
|||
|
13 C :dxx 0.0004 0.0040 -0.0085 0.0098 -0.0031 0.0806 -0.2777
|
|||
|
14 C :dyy 0.0004 0.0040 -0.0085 0.0098 -0.0031 0.0806 -0.2777
|
|||
|
15 C :dzz -0.0006 0.0070 0.0061 0.0093 0.0221 -0.0148 -0.2831
|
|||
|
16 C :dxx 0.0000 0.0014 -0.0052 -0.0038 0.0091 0.1572 -0.9178
|
|||
|
17 C :dyy 0.0000 0.0014 -0.0052 -0.0038 0.0091 0.1572 -0.9178
|
|||
|
18 C :dzz -0.0002 0.0015 0.0019 -0.0076 0.0167 0.2224 -0.8973
|
|||
|
22 C :fxxz 0.0002 0.0003 0.0020 -0.0001 -0.0004 0.0800 -0.0803
|
|||
|
23 C :fyyz 0.0002 0.0003 0.0020 -0.0001 -0.0004 0.0800 -0.0803
|
|||
|
24 C :fzzz 0.0001 0.0006 0.0043 -0.0012 -0.0021 0.0837 -0.0791
|
|||
|
26 C :g500 -0.0001 -0.0006 0.0010 -0.0019 0.0004 -0.0055 0.0119
|
|||
|
27 C :g500 0.0000 -0.0008 0.0002 -0.0019 -0.0007 -0.0004 0.0109
|
|||
|
29 C :g500 0.0000 -0.0008 0.0002 -0.0019 -0.0007 -0.0004 0.0109
|
|||
|
31 O :s 1.0016 0.0000 -0.0066 -0.0002 -0.0026 -0.0055 -0.0058
|
|||
|
32 O :s 0.0053 0.0002 0.9157 0.2677 -0.1713 -0.2189 -0.1545
|
|||
|
33 O :s 0.0004 -0.0001 0.0054 0.0052 0.0051 0.0532 0.0606
|
|||
|
34 O :s -0.0034 -0.0001 -0.0103 -0.0013 0.0040 0.1903 0.1775
|
|||
|
35 O :s -0.0020 0.0000 0.0001 0.0377 -0.1257 -1.1278 -1.0352
|
|||
|
36 O :pz -0.0080 0.0002 -0.0192 0.1825 -0.5114 0.6079 0.1265
|
|||
|
37 O :pz 0.0052 -0.0012 0.0028 -0.0037 -0.0023 0.1130 0.1358
|
|||
|
38 O :pz 0.0019 0.0030 -0.0163 -0.0004 0.0338 -0.4619 -0.5467
|
|||
|
39 O :pz 0.0017 0.0001 0.0018 -0.0067 -0.0312 0.6346 0.4083
|
|||
|
46 O :dxx 0.0001 -0.0000 0.0022 0.0022 0.0051 0.0850 0.0863
|
|||
|
47 O :dyy 0.0001 -0.0000 0.0022 0.0022 0.0051 0.0850 0.0863
|
|||
|
48 O :dzz 0.0007 -0.0005 0.0036 -0.0071 0.0227 0.0545 0.0626
|
|||
|
52 O :fxxz 0.0001 -0.0004 0.0017 -0.0007 -0.0027 0.0505 0.0565
|
|||
|
53 O :fyyz 0.0001 -0.0004 0.0017 -0.0007 -0.0027 0.0505 0.0565
|
|||
|
54 O :fzzz 0.0001 -0.0002 0.0007 0.0013 -0.0070 0.0554 0.0639
|
|||
|
|
|||
|
Orbital 8 9 10 11 12 13 14
|
|||
|
1 C :s -0.0006 0.0091 0.0000 -0.0298 0.0583 -0.0212 0.0247
|
|||
|
2 C :s 0.1623 0.0316 0.0000 -0.2799 0.8139 -0.2675 0.2370
|
|||
|
3 C :s 0.2070 0.1104 -0.0000 0.7063 -3.1570 1.0769 -1.1900
|
|||
|
4 C :s 0.4357 -0.7833 -0.0000 -0.4962 2.6125 -1.7955 1.5197
|
|||
|
5 C :s -2.3092 0.4730 -0.0000 0.5702 8.4260 0.8321 0.1118
|
|||
|
6 C :pz 0.5753 0.0112 0.0000 -0.0674 -0.0954 0.7749 0.8163
|
|||
|
7 C :pz -0.7877 0.5095 0.0000 -0.7318 -0.2892 1.0866 3.7381
|
|||
|
8 C :pz 3.5816 -2.2017 -0.0000 3.5205 1.4071 -4.7066 -15.4664
|
|||
|
9 C :pz -2.5087 0.1736 -0.0000 0.9112 1.0969 2.2405 0.0519
|
|||
|
10 C :dxx 0.0112 0.0195 -0.1999 0.0318 0.0136 -0.1107 0.1047
|
|||
|
11 C :dyy 0.0112 0.0195 0.1999 0.0318 0.0136 -0.1107 0.1047
|
|||
|
12 C :dzz -0.0190 -0.0628 -0.0000 -0.0720 0.1107 0.1683 -0.2118
|
|||
|
13 C :dxx -0.0328 -0.0965 1.0326 -0.0528 -0.4740 0.7057 -0.7275
|
|||
|
14 C :dyy -0.0328 -0.0965 -1.0326 -0.0528 -0.4740 0.7057 -0.7275
|
|||
|
15 C :dzz 0.1465 0.3337 0.0000 0.4529 -0.9801 -0.7290 0.9575
|
|||
|
16 C :dxx 0.2854 0.0604 -0.6519 0.4770 -2.0800 0.0094 -0.2071
|
|||
|
17 C :dyy 0.2854 0.0604 0.6519 0.4770 -2.0800 0.0094 -0.2071
|
|||
|
18 C :dzz 0.0224 -0.6179 -0.0000 0.5463 -1.3510 1.5754 -1.8343
|
|||
|
19 C :fxxz -0.0210 0.0059 -0.0004 -0.0142 -0.0065 0.0322 0.0745
|
|||
|
20 C :fyyz -0.0210 0.0059 0.0004 -0.0142 -0.0065 0.0322 0.0745
|
|||
|
21 C :fzzz -0.0180 0.0144 -0.0000 -0.0230 -0.0105 0.0236 0.0682
|
|||
|
22 C :fxxz -0.3641 0.2321 0.0006 -0.3392 -0.1412 0.5159 1.5991
|
|||
|
23 C :fyyz -0.3641 0.2321 -0.0006 -0.3392 -0.1412 0.5159 1.5991
|
|||
|
24 C :fzzz -0.3880 0.1640 0.0000 -0.2978 -0.1196 0.5530 1.6518
|
|||
|
25 C :g500 0.0058 0.0104 -0.0963 0.0165 -0.0041 -0.0479 0.0474
|
|||
|
26 C :g500 0.0116 0.0208 -0.0000 0.0329 -0.0083 -0.0959 0.0947
|
|||
|
27 C :g500 -0.0025 -0.0143 -0.0955 -0.0189 0.0356 0.0325 -0.0556
|
|||
|
28 C :g500 0.0058 0.0104 0.0963 0.0165 -0.0041 -0.0479 0.0474
|
|||
|
29 C :g500 -0.0025 -0.0143 0.0955 -0.0189 0.0356 0.0325 -0.0556
|
|||
|
30 C :g500 -0.0100 -0.0312 -0.0000 -0.0313 0.0417 0.0823 -0.1009
|
|||
|
31 O :s 0.0224 -0.0773 -0.0000 -0.0859 -0.0520 -0.0524 0.0237
|
|||
|
32 O :s 0.0907 -0.0508 -0.0000 -0.1014 -0.0527 -0.1414 0.1388
|
|||
|
33 O :s -0.2535 0.8233 -0.0000 0.9747 0.6136 0.5909 -0.1671
|
|||
|
34 O :s -0.4517 -0.0131 -0.0000 1.3906 1.0126 1.1325 -0.8264
|
|||
|
35 O :s 2.8489 -2.4856 0.0000 -7.8836 -5.5542 -6.5922 4.8803
|
|||
|
36 O :pz 0.3436 0.3715 -0.0000 -0.4303 -0.0114 0.2689 -0.2920
|
|||
|
37 O :pz -0.1163 -0.5030 0.0000 0.9131 0.1717 -0.2638 0.5104
|
|||
|
38 O :pz 0.4839 2.1348 -0.0000 -3.5064 -0.7304 0.9244 -1.9714
|
|||
|
39 O :pz -0.5554 -1.6621 -0.0000 3.0418 1.0641 1.1420 -1.5597
|
|||
|
40 O :dxx -0.0094 0.0294 -0.0032 0.0337 0.0194 0.0193 -0.0051
|
|||
|
41 O :dyy -0.0094 0.0294 0.0032 0.0337 0.0194 0.0193 -0.0051
|
|||
|
42 O :dzz -0.0061 0.0284 -0.0000 0.0339 0.0249 0.0232 -0.0164
|
|||
|
43 O :dxx -0.0169 0.0625 0.0085 0.0596 0.0447 0.0393 -0.0164
|
|||
|
44 O :dyy -0.0169 0.0625 -0.0085 0.0596 0.0447 0.0393 -0.0164
|
|||
|
45 O :dzz -0.0227 0.0552 -0.0000 0.0865 0.0359 0.0412 0.0193
|
|||
|
46 O :dxx -0.2835 0.5337 -0.0201 0.9921 0.6370 0.6571 -0.3126
|
|||
|
47 O :dyy -0.2835 0.5337 0.0201 0.9921 0.6370 0.6571 -0.3126
|
|||
|
48 O :dzz -0.2083 0.7166 -0.0000 0.8670 0.5780 0.5520 -0.2650
|
|||
|
49 O :fxxz -0.0028 -0.0154 0.0007 0.0153 0.0057 -0.0009 0.0056
|
|||
|
50 O :fyyz -0.0028 -0.0154 -0.0007 0.0153 0.0057 -0.0009 0.0056
|
|||
|
51 O :fzzz -0.0011 -0.0114 0.0000 0.0124 0.0022 -0.0029 0.0031
|
|||
|
52 O :fxxz -0.0429 -0.2364 -0.0016 0.3701 0.0701 -0.1020 0.1792
|
|||
|
53 O :fyyz -0.0429 -0.2364 0.0016 0.3701 0.0701 -0.1020 0.1792
|
|||
|
54 O :fzzz -0.0578 -0.2502 0.0000 0.3818 0.0850 -0.0925 0.2147
|
|||
|
55 O :g500 -0.0030 0.0106 -0.0009 0.0108 0.0063 0.0061 -0.0004
|
|||
|
56 O :g500 -0.0061 0.0211 -0.0000 0.0215 0.0126 0.0123 -0.0008
|
|||
|
57 O :g500 -0.0061 0.0171 -0.0009 0.0234 0.0158 0.0149 -0.0067
|
|||
|
58 O :g500 -0.0030 0.0106 0.0009 0.0108 0.0063 0.0061 -0.0004
|
|||
|
59 O :g500 -0.0061 0.0171 0.0009 0.0234 0.0158 0.0149 -0.0067
|
|||
|
60 O :g500 -0.0020 0.0071 -0.0000 0.0123 0.0091 0.0090 -0.0096
|
|||
|
|
|||
|
Orbital 15
|
|||
|
13 C :dxx 0.0208
|
|||
|
14 C :dyy -0.0208
|
|||
|
16 C :dxx 0.0943
|
|||
|
17 C :dyy -0.0943
|
|||
|
19 C :fxxz 0.0128
|
|||
|
20 C :fyyz -0.0128
|
|||
|
22 C :fxxz -0.1023
|
|||
|
23 C :fyyz 0.1023
|
|||
|
40 O :dxx -0.0414
|
|||
|
41 O :dyy 0.0414
|
|||
|
43 O :dxx 0.1317
|
|||
|
44 O :dyy -0.1317
|
|||
|
46 O :dxx -0.5107
|
|||
|
47 O :dyy 0.5107
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 2 (B1 )
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3 4 5 6 7
|
|||
|
1 C :px -0.2144 -0.8123 0.5408 -0.0796 0.0660 1.2304 0.0036
|
|||
|
2 C :px -0.0036 -0.0707 -1.0300 -0.1091 -0.0702 2.8788 -0.5314
|
|||
|
3 C :px 0.0352 0.3656 4.7510 0.5281 0.3235 -12.1997 2.1257
|
|||
|
4 C :px -0.0219 -0.3394 -2.0088 0.2434 -0.6390 1.3189 -0.0225
|
|||
|
5 C :dxz -0.0025 0.0058 0.0202 -0.1876 -0.3525 0.0008 0.3767
|
|||
|
6 C :dxz -0.0080 -0.0263 -0.0966 0.9524 1.8036 0.0063 -2.2194
|
|||
|
7 C :dxz -0.0275 0.0240 0.0477 -0.5738 -1.3807 0.0355 0.9475
|
|||
|
8 C :fxxx -0.0005 -0.0032 -0.0262 -0.0030 -0.0017 0.0654 -0.0143
|
|||
|
9 C :fxyy -0.0005 -0.0032 -0.0262 -0.0030 -0.0017 0.0654 -0.0143
|
|||
|
10 C :fxzz -0.0005 -0.0016 -0.0273 -0.0065 0.0012 0.0611 0.0036
|
|||
|
11 C :fxxx -0.0035 -0.0413 -0.4865 -0.0619 -0.0268 1.3123 -0.1888
|
|||
|
12 C :fxyy -0.0035 -0.0413 -0.4865 -0.0619 -0.0268 1.3123 -0.1888
|
|||
|
13 C :fxzz -0.0090 -0.0355 -0.4880 -0.0483 -0.0386 1.3235 -0.4042
|
|||
|
14 C :g500 -0.0001 0.0028 0.0094 -0.0894 -0.1670 -0.0008 0.1855
|
|||
|
15 C :g500 -0.0001 0.0028 0.0094 -0.0894 -0.1670 -0.0008 0.1855
|
|||
|
16 C :g500 -0.0006 0.0027 0.0095 -0.0902 -0.1662 -0.0007 0.1933
|
|||
|
17 O :px -0.8976 0.3155 0.0299 0.6332 -0.2287 0.1291 0.1801
|
|||
|
18 O :px -0.0060 0.0441 0.0355 -1.1227 0.7374 -0.1063 0.2172
|
|||
|
19 O :px 0.0574 -0.1743 -0.1283 4.2971 -2.7972 0.4065 -0.8040
|
|||
|
20 O :px -0.0673 0.1333 0.1522 -1.6046 1.6088 -0.2507 -0.4733
|
|||
|
21 O :dxz 0.0017 0.0004 -0.0024 -0.0003 0.0067 0.0044 0.0606
|
|||
|
22 O :dxz 0.0026 0.0037 0.0074 0.0028 0.0021 -0.0075 -0.1600
|
|||
|
23 O :dxz 0.0142 0.0080 -0.0062 -0.0154 0.0001 0.0142 0.9986
|
|||
|
24 O :fxxx -0.0004 0.0007 0.0002 -0.0186 0.0119 -0.0009 0.0046
|
|||
|
25 O :fxyy -0.0004 0.0007 0.0002 -0.0186 0.0119 -0.0009 0.0046
|
|||
|
26 O :fxzz -0.0013 0.0010 0.0006 -0.0178 0.0093 -0.0013 0.0020
|
|||
|
27 O :fxxx -0.0056 0.0194 0.0128 -0.4757 0.3053 -0.0401 0.0960
|
|||
|
28 O :fxyy -0.0056 0.0194 0.0128 -0.4757 0.3053 -0.0401 0.0960
|
|||
|
29 O :fxzz -0.0097 0.0187 0.0137 -0.4763 0.3129 -0.0387 0.1039
|
|||
|
|
|||
|
Orbital 8 9 10 11
|
|||
|
1 C :px -0.0043 0.0000 -0.0773 1.0319
|
|||
|
2 C :px -0.1396 0.0000 -0.0337 -2.5270
|
|||
|
3 C :px 0.6510 -0.0000 -0.0388 11.7036
|
|||
|
4 C :px -0.0432 -0.0000 -0.3997 -1.3318
|
|||
|
5 C :dxz -0.9748 0.0000 -0.5174 -0.0326
|
|||
|
6 C :dxz 5.9277 -0.0000 3.1906 0.2270
|
|||
|
7 C :dxz -1.0167 -0.0000 -0.8688 -0.0741
|
|||
|
8 C :fxxx -0.0042 -0.0228 -0.0012 -0.0965
|
|||
|
9 C :fxyy -0.0042 0.0685 -0.0012 -0.0965
|
|||
|
10 C :fxzz -0.0034 0.0000 0.0268 -0.0989
|
|||
|
11 C :fxxx -0.0716 0.2153 0.0837 -1.6863
|
|||
|
12 C :fxyy -0.0716 -0.6460 0.0837 -1.6863
|
|||
|
13 C :fxzz -0.0864 0.0000 -0.1596 -1.6930
|
|||
|
14 C :g500 -0.5016 0.0001 -0.2636 -0.0176
|
|||
|
15 C :g500 -0.5016 -0.0002 -0.2636 -0.0176
|
|||
|
16 C :g500 -0.5063 0.0000 -0.2608 -0.0193
|
|||
|
17 O :px -0.2698 0.0000 0.5576 0.0412
|
|||
|
18 O :px -1.4784 -0.0000 3.4956 0.3095
|
|||
|
19 O :px 5.5004 0.0000 -12.8602 -1.1111
|
|||
|
20 O :px -0.4256 0.0000 1.7142 0.2033
|
|||
|
21 O :dxz 0.0303 0.0000 -0.0013 -0.0069
|
|||
|
22 O :dxz -0.0951 -0.0000 -0.0284 0.0332
|
|||
|
23 O :dxz 0.3931 -0.0000 -0.2843 -0.0526
|
|||
|
24 O :fxxx -0.0229 -0.0007 0.0546 0.0025
|
|||
|
25 O :fxyy -0.0229 0.0020 0.0546 0.0025
|
|||
|
26 O :fxzz -0.0274 -0.0000 0.0514 0.0047
|
|||
|
27 O :fxxx -0.6387 0.0047 1.4651 0.1220
|
|||
|
28 O :fxyy -0.6387 -0.0140 1.4651 0.1220
|
|||
|
29 O :fxzz -0.5990 -0.0000 1.4946 0.0922
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 3 (B2 )
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3 4 5 6 7
|
|||
|
1 C :py -0.2144 -0.8123 0.5408 0.0796 0.0660 1.2304 0.0036
|
|||
|
2 C :py -0.0036 -0.0707 -1.0300 0.1091 -0.0702 2.8788 -0.5314
|
|||
|
3 C :py 0.0352 0.3656 4.7510 -0.5281 0.3235 -12.1997 2.1257
|
|||
|
4 C :py -0.0219 -0.3394 -2.0088 -0.2434 -0.6390 1.3189 -0.0225
|
|||
|
5 C :dyz -0.0025 0.0058 0.0202 0.1876 -0.3525 0.0008 0.3767
|
|||
|
6 C :dyz -0.0080 -0.0263 -0.0966 -0.9524 1.8036 0.0063 -2.2194
|
|||
|
7 C :dyz -0.0275 0.0240 0.0477 0.5738 -1.3807 0.0355 0.9475
|
|||
|
8 C :fxxy -0.0005 -0.0032 -0.0262 0.0030 -0.0017 0.0654 -0.0143
|
|||
|
9 C :fyyy -0.0005 -0.0032 -0.0262 0.0030 -0.0017 0.0654 -0.0143
|
|||
|
10 C :fyzz -0.0005 -0.0016 -0.0273 0.0065 0.0012 0.0611 0.0036
|
|||
|
11 C :fxxy -0.0035 -0.0413 -0.4865 0.0619 -0.0268 1.3123 -0.1888
|
|||
|
12 C :fyyy -0.0035 -0.0413 -0.4865 0.0619 -0.0268 1.3123 -0.1888
|
|||
|
13 C :fyzz -0.0090 -0.0355 -0.4880 0.0483 -0.0386 1.3235 -0.4042
|
|||
|
14 C :g500 -0.0001 0.0028 0.0094 0.0894 -0.1670 -0.0008 0.1855
|
|||
|
15 C :g500 -0.0001 0.0028 0.0094 0.0894 -0.1670 -0.0008 0.1855
|
|||
|
16 C :g500 -0.0006 0.0027 0.0095 0.0902 -0.1662 -0.0007 0.1933
|
|||
|
17 O :py -0.8976 0.3155 0.0299 -0.6332 -0.2287 0.1291 0.1801
|
|||
|
18 O :py -0.0060 0.0441 0.0355 1.1227 0.7374 -0.1063 0.2172
|
|||
|
19 O :py 0.0574 -0.1743 -0.1283 -4.2971 -2.7972 0.4065 -0.8040
|
|||
|
20 O :py -0.0673 0.1333 0.1522 1.6046 1.6088 -0.2507 -0.4733
|
|||
|
21 O :dyz 0.0017 0.0004 -0.0024 0.0003 0.0067 0.0044 0.0606
|
|||
|
22 O :dyz 0.0026 0.0037 0.0074 -0.0028 0.0021 -0.0075 -0.1600
|
|||
|
23 O :dyz 0.0142 0.0080 -0.0062 0.0154 0.0001 0.0142 0.9986
|
|||
|
24 O :fxxy -0.0004 0.0007 0.0002 0.0186 0.0119 -0.0009 0.0046
|
|||
|
25 O :fyyy -0.0004 0.0007 0.0002 0.0186 0.0119 -0.0009 0.0046
|
|||
|
26 O :fyzz -0.0013 0.0010 0.0006 0.0178 0.0093 -0.0013 0.0020
|
|||
|
27 O :fxxy -0.0056 0.0194 0.0128 0.4757 0.3053 -0.0401 0.0960
|
|||
|
28 O :fyyy -0.0056 0.0194 0.0128 0.4757 0.3053 -0.0401 0.0960
|
|||
|
29 O :fyzz -0.0097 0.0187 0.0137 0.4763 0.3129 -0.0387 0.1039
|
|||
|
|
|||
|
Orbital 8 9 10 11
|
|||
|
1 C :py -0.0043 -0.0000 -0.0773 1.0319
|
|||
|
2 C :py -0.1396 0.0000 -0.0337 -2.5270
|
|||
|
3 C :py 0.6510 0.0000 -0.0388 11.7036
|
|||
|
4 C :py -0.0432 0.0000 -0.3997 -1.3318
|
|||
|
5 C :dyz -0.9748 -0.0000 -0.5174 -0.0326
|
|||
|
6 C :dyz 5.9277 0.0000 3.1906 0.2270
|
|||
|
7 C :dyz -1.0167 -0.0000 -0.8688 -0.0741
|
|||
|
8 C :fxxy -0.0042 0.0685 -0.0012 -0.0965
|
|||
|
9 C :fyyy -0.0042 -0.0228 -0.0012 -0.0965
|
|||
|
10 C :fyzz -0.0034 -0.0000 0.0268 -0.0989
|
|||
|
11 C :fxxy -0.0716 -0.6460 0.0837 -1.6863
|
|||
|
12 C :fyyy -0.0716 0.2153 0.0837 -1.6863
|
|||
|
13 C :fyzz -0.0864 0.0000 -0.1596 -1.6930
|
|||
|
14 C :g500 -0.5016 -0.0002 -0.2636 -0.0176
|
|||
|
15 C :g500 -0.5016 0.0001 -0.2636 -0.0176
|
|||
|
16 C :g500 -0.5063 0.0000 -0.2608 -0.0193
|
|||
|
17 O :py -0.2698 0.0000 0.5576 0.0412
|
|||
|
18 O :py -1.4784 0.0000 3.4956 0.3095
|
|||
|
19 O :py 5.5004 0.0000 -12.8602 -1.1111
|
|||
|
20 O :py -0.4256 0.0000 1.7142 0.2033
|
|||
|
21 O :dyz 0.0303 0.0000 -0.0013 -0.0069
|
|||
|
22 O :dyz -0.0951 -0.0000 -0.0284 0.0332
|
|||
|
23 O :dyz 0.3931 -0.0000 -0.2843 -0.0526
|
|||
|
24 O :fxxy -0.0229 0.0020 0.0546 0.0025
|
|||
|
25 O :fyyy -0.0229 -0.0007 0.0546 0.0025
|
|||
|
26 O :fyzz -0.0274 -0.0000 0.0514 0.0047
|
|||
|
27 O :fxxy -0.6387 -0.0140 1.4651 0.1220
|
|||
|
28 O :fyyy -0.6387 0.0047 1.4651 0.1220
|
|||
|
29 O :fyzz -0.5990 -0.0000 1.4946 0.0922
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 4 (A2 )
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3 4 5 6 7
|
|||
|
1 C :dxy -0.3998 0.0001 -1.1504 0.1295 0.6861 2.5900 0.2275
|
|||
|
2 C :dxy 2.0651 -0.0416 6.9510 -0.7771 -3.1167 -11.7533 -1.0470
|
|||
|
3 C :dxy -1.3038 -0.1886 -1.2394 0.2007 0.3543 1.0365 0.1897
|
|||
|
4 C :fxyz -0.0008 -0.0255 -0.0099 -0.1042 0.0116 -0.0021 0.0174
|
|||
|
5 C :fxyz 0.0012 0.2046 0.1002 1.0266 0.2127 -0.0614 0.0869
|
|||
|
6 C :g500 -0.1925 0.0024 -0.5922 0.0664 0.3451 1.2342 0.1137
|
|||
|
7 C :g500 -0.1925 0.0024 -0.5922 0.0664 0.3451 1.2342 0.1137
|
|||
|
8 C :g500 -0.1910 0.0078 -0.5957 0.0640 0.2370 1.2675 0.0533
|
|||
|
9 O :dxy -0.0063 0.0827 0.0001 -0.0167 0.0127 0.0063 0.0093
|
|||
|
10 O :dxy 0.0169 -0.2634 0.0063 0.0267 -0.1348 -0.0689 1.0042
|
|||
|
11 O :dxy -0.0401 1.0214 0.0659 -0.3779 0.0110 0.0158 -0.7531
|
|||
|
12 O :fxyz 0.0013 0.0005 0.0031 0.0093 -0.0888 0.0260 -0.0067
|
|||
|
13 O :fxyz -0.0032 -0.0090 -0.0246 -0.0798 0.9838 -0.2963 0.0581
|
|||
|
14 O :g500 -0.0017 0.0162 -0.0011 -0.0007 0.0039 0.0019 0.0326
|
|||
|
15 O :g500 -0.0017 0.0162 -0.0011 -0.0007 0.0039 0.0019 0.0326
|
|||
|
16 O :g500 -0.0019 0.0174 0.0001 0.0008 0.0010 -0.0004 0.0357
|
|||
|
|
|||
|
Orbital 8 9 10
|
|||
|
1 C :dxy -0.0000 0.0083 -0.0199
|
|||
|
2 C :dxy 0.0000 -0.0305 0.1476
|
|||
|
3 C :dxy -0.0000 0.0470 -0.0415
|
|||
|
4 C :fxyz -0.0000 0.0758 1.1850
|
|||
|
5 C :fxyz 0.0000 0.0317 -0.5803
|
|||
|
6 C :g500 -0.2887 -0.1055 -0.0077
|
|||
|
7 C :g500 0.2887 -0.1055 -0.0077
|
|||
|
8 C :g500 -0.0000 0.6484 -0.0610
|
|||
|
9 O :dxy -0.0000 0.0011 -0.0237
|
|||
|
10 O :dxy 0.0000 0.1049 0.0430
|
|||
|
11 O :dxy 0.0000 -0.1572 0.1126
|
|||
|
13 O :fxyz 0.0000 0.2383 -0.1066
|
|||
|
16 O :g500 0.0000 0.0276 -0.0265
|
|||
|
|
|||
|
Total CPU time used in SIRIUS : 3.27 seconds
|
|||
|
Total wall time used in SIRIUS : 1.15 seconds
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Sun Jan 26 08:40:57 2020
|
|||
|
Host name : nazare088.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 : -112.9216177685570273
|
|||
|
Iter. 1: Coupled cluster CC2 energy : -112.9193336272705324
|
|||
|
Iter. 2: Coupled cluster CC2 energy : -112.9602791009827740
|
|||
|
Iter. 3: Coupled cluster CC2 energy : -112.9617920608749273
|
|||
|
Iter. 4: Coupled cluster CC2 energy : -112.8613431616166736
|
|||
|
Iter. 5: Coupled cluster CC2 energy : -112.7491626924069692
|
|||
|
Iter. 6: Coupled cluster CC2 energy : -112.5066992574198110
|
|||
|
Iter. 7: Coupled cluster CC2 energy : -112.8173697148534274
|
|||
|
Iter. 8: Coupled cluster CC2 energy : -112.6435553614705185
|
|||
|
Iter. 9: Coupled cluster CC2 energy : -112.7280991037280842
|
|||
|
Iter. 10: Coupled cluster CC2 energy : -112.7976386159430717
|
|||
|
Iter. 11: Coupled cluster CC2 energy : -112.7956780282012801
|
|||
|
Iter. 12: Coupled cluster CC2 energy : -112.7583184614832561
|
|||
|
Iter. 13: Coupled cluster CC2 energy : -112.7840284610953319
|
|||
|
Iter. 14: Coupled cluster CC2 energy : -112.8673475349424677
|
|||
|
Iter. 15: Coupled cluster CC2 energy : -112.9657680022098702
|
|||
|
Iter. 16: Coupled cluster CC2 energy : -112.9782248658290769
|
|||
|
Iter. 17: Coupled cluster CC2 energy : -113.1039315673602061
|
|||
|
Iter. 18: Coupled cluster CC2 energy : -113.0269202093433023
|
|||
|
Iter. 19: Coupled cluster CC2 energy : -113.0760369044754157
|
|||
|
Iter. 20: Coupled cluster CC2 energy : -113.0920558254232162
|
|||
|
Iter. 21: Coupled cluster CC2 energy : -113.1432874582846893
|
|||
|
Iter. 22: Coupled cluster CC2 energy : -113.1127487458711158
|
|||
|
Iter. 23: Coupled cluster CC2 energy : -113.1283521996730457
|
|||
|
Iter. 24: Coupled cluster CC2 energy : -113.1281302568125824
|
|||
|
Iter. 25: Coupled cluster CC2 energy : -113.1287973502308262
|
|||
|
Iter. 26: Coupled cluster CC2 energy : -113.1291904986282333
|
|||
|
Iter. 27: Coupled cluster CC2 energy : -113.1292069962106268
|
|||
|
Iter. 28: Coupled cluster CC2 energy : -113.1300047326266167
|
|||
|
Iter. 29: Coupled cluster CC2 energy : -113.1299619374204042
|
|||
|
Iter. 30: Coupled cluster CC2 energy : -113.1299643736671641
|
|||
|
Iter. 31: Coupled cluster CC2 energy : -113.1299565128929885
|
|||
|
Iter. 32: Coupled cluster CC2 energy : -113.1299589306305933
|
|||
|
Iter. 33: Coupled cluster CC2 energy : -113.1299588969257286
|
|||
|
Iter. 34: Coupled cluster CC2 energy : -113.1299593298259794
|
|||
|
Iter. 35: Coupled cluster CC2 energy : -113.1299593845656943
|
|||
|
Iter. 36: Coupled cluster CC2 energy : -113.1299595205906598
|
|||
|
Iter. 37: Coupled cluster CC2 energy : -113.1299595204562962
|
|||
|
|
|||
|
CC2 energy converged to within 0.10D-07 is -113.129959520456
|
|||
|
Final 2-norm of the CC vector function: 3.27374734D-07
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+-------------------------------------------------------+
|
|||
|
! Final results from the Coupled Cluster energy program !
|
|||
|
+-------------------------------------------------------+
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -112.4311366740
|
|||
|
|
|||
|
Total MP2 energy: -112.9216177686
|
|||
|
|
|||
|
Total CC2 energy: -113.1299595205
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+--------------------------------------------+
|
|||
|
! 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 0.1750234222 4.7626295871
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -112.954936098260390
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.7626 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 71.4529 %
|
|||
|
|
|||
|
Double Excitation Contribution : 28.5471 %
|
|||
|
|
|||
|
||T1||/||T2|| : 1.5821
|
|||
|
|
|||
|
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 | | 0.575223 |
|
|||
|
| 3 3 | 1 1 | 307 | | 0.575190 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | -0.193942 |
|
|||
|
| 3 2 3 2 | 1 1 1 1 | 307 276 | 47247 | -0.327236 |
|
|||
|
| 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | -0.193928 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9187
|
|||
|
|
|||
|
Printed all single excitations greater than 0.169060
|
|||
|
|
|||
|
Printed all double excitations greater than 0.106859
|
|||
|
|
|||
|
--------------------------
|
|||
|
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 0.1435940030 3.9073915855
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -112.986365517471810
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.9074 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.5653 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 3.4630 % / 0.9717 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.6421
|
|||
|
|
|||
|
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 | | 0.670679 |
|
|||
|
| 3 3 | 1 1 | 307 | | 0.670714 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.149764 |
|
|||
|
| 3 2 3 2 | 2 1 1 1 | 308 276 | (+) 47554 | 0.042240 |
|
|||
|
| 3 2 3 2 | 1 2 1 1 | 307 277 | (+) 47248 | 0.042235 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9621
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195515
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.042118
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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 0.2285198911 6.2183425554
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -112.901439629392357
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.2183 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 85.9110 %
|
|||
|
|
|||
|
Double Excitation Contribution : 14.0890 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.4694
|
|||
|
|
|||
|
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 | | 0.897522 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 24 30 5 3 | 148 140 | 31562 | 0.077732 |
|
|||
|
| 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.136598 |
|
|||
|
| 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.118727 |
|
|||
|
| 2 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.102428 |
|
|||
|
| 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | 0.161287 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9385
|
|||
|
|
|||
|
Printed all single excitations greater than 0.185376
|
|||
|
|
|||
|
Printed all double excitations greater than 0.075071
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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 0.1907193884 5.1897385550
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -112.939240132019265
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.1897 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.1150 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 1.0817 % / 2.8033 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.9740
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 4 | 94 | | 0.244295 |
|
|||
|
| 2 1 | 1 5 | 125 | | 0.918204 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 8 31 1 3 | 8 141 | (+) 31648 | 0.056644 |
|
|||
|
| 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.074056 |
|
|||
|
| 2 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | 0.044777 |
|
|||
|
| 1 1 2 1 | 48 30 1 3 | 203 140 | (-) 31617 | -0.055366 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9574
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196077
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.039421
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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 0.2285198911 6.2183425554
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -112.901439629392343
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.2183 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 85.9110 %
|
|||
|
|
|||
|
Double Excitation Contribution : 14.0890 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.4694
|
|||
|
|
|||
|
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 | | 0.897522 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 24 30 5 3 | 148 140 | 31562 | 0.077732 |
|
|||
|
| 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.161287 |
|
|||
|
| 3 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.102428 |
|
|||
|
| 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.118727 |
|
|||
|
| 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | 0.136598 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9385
|
|||
|
|
|||
|
Printed all single excitations greater than 0.185376
|
|||
|
|
|||
|
Printed all double excitations greater than 0.075071
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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 0.1907193884 5.1897385550
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -112.939240132019250
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.1897 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.1150 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 1.0817 % / 2.8033 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.9740
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 4 | 94 | | 0.244295 |
|
|||
|
| 3 1 | 1 5 | 125 | | 0.918204 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.055366 |
|
|||
|
| 3 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | 0.044777 |
|
|||
|
| 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | -0.074056 |
|
|||
|
| 2 2 3 1 | 29 4 1 5 | 140 128 | (+) 94336 | -0.056644 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9574
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196077
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.039421
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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 0.1900918945 5.1726635755
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -112.939867625991511
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.1727 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 79.3093 %
|
|||
|
|
|||
|
Double Excitation Contribution : 20.6907 %
|
|||
|
|
|||
|
||T1||/||T2|| : 1.9578
|
|||
|
|
|||
|
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 | | 0.613771 |
|
|||
|
| 3 2 | 1 1 | 81 | | -0.613640 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | 0.182630 |
|
|||
|
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.182673 |
|
|||
|
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.182673 |
|
|||
|
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | 0.182631 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9417
|
|||
|
|
|||
|
Printed all single excitations greater than 0.178112
|
|||
|
|
|||
|
Printed all double excitations greater than 0.090974
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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 0.1698808971 4.6226943621
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -112.960078623312597
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.6227 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.4638 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.6598 % / 4.8764 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.1307
|
|||
|
|
|||
|
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 | | 0.670074 |
|
|||
|
| 3 2 | 1 1 | 81 | | 0.670007 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.083168 |
|
|||
|
| 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.083185 |
|
|||
|
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.091148 |
|
|||
|
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.091125 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9635
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194385
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.047058
|
|||
|
|
|||
|
|
|||
|
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 : -113.1299595204562962
|
|||
|
Iter. 1: Coupled cluster CCSD energy : -112.7552906542146758
|
|||
|
Iter. 2: Coupled cluster CCSD energy : -112.9537575629183408
|
|||
|
Iter. 3: Coupled cluster CCSD energy : -112.9822369705008640
|
|||
|
Iter. 4: Coupled cluster CCSD energy : -112.9701044677571673
|
|||
|
Iter. 5: Coupled cluster CCSD energy : -112.9581193505037504
|
|||
|
Iter. 6: Coupled cluster CCSD energy : -112.9527513496453679
|
|||
|
Iter. 7: Coupled cluster CCSD energy : -112.9505113809783126
|
|||
|
Iter. 8: Coupled cluster CCSD energy : -112.9500890846301502
|
|||
|
Iter. 9: Coupled cluster CCSD energy : -112.9500054712543715
|
|||
|
Iter. 10: Coupled cluster CCSD energy : -112.9500883720791506
|
|||
|
Iter. 11: Coupled cluster CCSD energy : -112.9500508970123747
|
|||
|
Iter. 12: Coupled cluster CCSD energy : -112.9500601995280249
|
|||
|
Iter. 13: Coupled cluster CCSD energy : -112.9500836530742021
|
|||
|
Iter. 14: Coupled cluster CCSD energy : -112.9500903860320165
|
|||
|
Iter. 15: Coupled cluster CCSD energy : -112.9500954232380394
|
|||
|
Iter. 16: Coupled cluster CCSD energy : -112.9500974702840921
|
|||
|
Iter. 17: Coupled cluster CCSD energy : -112.9500972748695347
|
|||
|
Iter. 18: Coupled cluster CCSD energy : -112.9500974108063929
|
|||
|
Iter. 19: Coupled cluster CCSD energy : -112.9500973013572178
|
|||
|
Iter. 20: Coupled cluster CCSD energy : -112.9500973238714323
|
|||
|
Iter. 21: Coupled cluster CCSD energy : -112.9500973142016278
|
|||
|
|
|||
|
CCSD energy converged to within 0.10D-07 is -112.950097314202
|
|||
|
Final 2-norm of the CC vector function: 1.69344375D-07
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+-------------------------------------------------------+
|
|||
|
! Final results from the Coupled Cluster energy program !
|
|||
|
+-------------------------------------------------------+
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -112.4311366740
|
|||
|
|
|||
|
Total RSTAR energy: -113.1299595205
|
|||
|
|
|||
|
Total CCSD energy: -112.9500973142
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+--------------------------------------------+
|
|||
|
! 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 0.1601377147 4.3575688814
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -112.789959599493628
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.3576 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 89.3409 %
|
|||
|
|
|||
|
Double Excitation Contribution : 10.6591 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.8951
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 5 | 221 | | -0.352787 |
|
|||
|
| 2 2 | 1 1 | 276 | | 0.594160 |
|
|||
|
| 3 3 | 1 1 | 307 | | 0.593883 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | -0.130365 |
|
|||
|
| 3 2 3 2 | 1 1 1 1 | 307 276 | 47247 | -0.153089 |
|
|||
|
| 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | -0.130304 |
|
|||
|
| 2 3 3 2 | 1 1 1 1 | 112 81 | 114552 | -0.065408 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9444
|
|||
|
|
|||
|
Printed all single excitations greater than 0.189041
|
|||
|
|
|||
|
Printed all double excitations greater than 0.065297
|
|||
|
|
|||
|
--------------------------
|
|||
|
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 0.0416572515 1.1335514745
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -112.908440062744745
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 1.1336 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.3616 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 1.3139 % / 1.3244 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.0747
|
|||
|
|
|||
|
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 | | 0.678589 |
|
|||
|
| 3 3 | 1 1 | 307 | | 0.678609 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 2 1 | 1 1 1 5 | 276 221 | (+) 38171 | -0.041435 |
|
|||
|
| 2 1 2 1 | 1 1 1 5 | 276 221 | (-) 38171 | 0.047208 |
|
|||
|
| 3 1 3 1 | 1 1 1 5 | 307 221 | (+) 47192 | -0.041436 |
|
|||
|
| 3 1 3 1 | 1 1 1 5 | 307 221 | (-) 47192 | 0.047210 |
|
|||
|
| 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.075654 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9668
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197344
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.032486
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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 0.1235826332 3.3628545131
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -112.826514681024449
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.3629 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.3299 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.6701 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.0563
|
|||
|
|
|||
|
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 | | 0.923948 |
|
|||
|
| 2 1 | 2 5 | 126 | | -0.205155 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 24 30 5 3 | 148 140 | 31562 | 0.071778 |
|
|||
|
| 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.168959 |
|
|||
|
| 2 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.100222 |
|
|||
|
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.081001 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9727
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190084
|
|||
|
|
|||
|
Printed all double excitations greater than 0.062194
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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 0.0883668287 2.4045837266
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -112.861730485521633
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 2.4046 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.9840 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3152 % / 1.7008 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.9716
|
|||
|
|
|||
|
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 | | 0.945156 |
|
|||
|
| 2 1 | 2 5 | 126 | | -0.215247 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | 0.062923 |
|
|||
|
| 2 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | 0.050605 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9727
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197974
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.028397
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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 0.1235826332 3.3628545131
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -112.826514681024449
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.3629 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.3299 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.6701 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.0563
|
|||
|
|
|||
|
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 | | 0.923948 |
|
|||
|
| 3 1 | 2 5 | 126 | | -0.205155 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 24 30 5 3 | 148 140 | 31562 | 0.071778 |
|
|||
|
| 3 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.100222 |
|
|||
|
| 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.168959 |
|
|||
|
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.081001 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9727
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190084
|
|||
|
|
|||
|
Printed all double excitations greater than 0.062194
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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 0.0883668287 2.4045837266
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -112.861730485521647
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 2.4046 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.9840 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3152 % / 1.7008 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.9716
|
|||
|
|
|||
|
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 | | 0.945156 |
|
|||
|
| 3 1 | 2 5 | 126 | | -0.215247 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | 0.050605 |
|
|||
|
| 3 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | 0.062923 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9727
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197974
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.028397
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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 0.0778919285 2.1195471942
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -112.872205385665595
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 2.1195 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 87.7792 %
|
|||
|
|
|||
|
Double Excitation Contribution : 12.2208 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.6801
|
|||
|
|
|||
|
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 | | 0.649734 |
|
|||
|
| 3 2 | 1 1 | 81 | | -0.649599 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 11 27 4 4 | 59 192 | 78257 | 0.090080 |
|
|||
|
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | 0.126114 |
|
|||
|
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.126144 |
|
|||
|
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.126145 |
|
|||
|
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | 0.126112 |
|
|||
|
| 2 1 3 1 | 29 45 1 5 | 140 265 | 88704 | -0.090099 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9612
|
|||
|
|
|||
|
Printed all single excitations greater than 0.187381
|
|||
|
|
|||
|
Printed all double excitations greater than 0.069916
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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 0.0626785207 1.7055693080
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -112.887418793517497
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 1.7056 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.8208 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.4791 % / 2.7001 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.5186
|
|||
|
|
|||
|
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 | | 0.682161 |
|
|||
|
| 3 2 | 1 1 | 81 | | 0.682093 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 11 27 4 4 | 59 192 | (-) 78257 | 0.051566 |
|
|||
|
| 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.046809 |
|
|||
|
| 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.046815 |
|
|||
|
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.058117 |
|
|||
|
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.058109 |
|
|||
|
| 2 1 3 1 | 29 45 1 5 | 140 265 | (-) 88704 | 0.051571 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9732
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196795
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.035660
|
|||
|
|
|||
|
|
|||
|
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 : -112.9500973142016278
|
|||
|
Iter. 1: Coupled cluster CC3 energy : -113.0332463869170851
|
|||
|
Iter. 2: Coupled cluster CC3 energy : -113.0271927646631269
|
|||
|
Iter. 3: Coupled cluster CC3 energy : -113.0615072727274537
|
|||
|
Iter. 4: Coupled cluster CC3 energy : -113.0852954133735437
|
|||
|
Iter. 5: Coupled cluster CC3 energy : -113.0806709610972121
|
|||
|
Iter. 6: Coupled cluster CC3 energy : -113.0819514337320442
|
|||
|
Iter. 7: Coupled cluster CC3 energy : -113.0818145766046001
|
|||
|
Iter. 8: Coupled cluster CC3 energy : -113.0818124619016771
|
|||
|
Iter. 9: Coupled cluster CC3 energy : -113.0818262282120799
|
|||
|
Iter. 10: Coupled cluster CC3 energy : -113.0817993884978847
|
|||
|
Iter. 11: Coupled cluster CC3 energy : -113.0817950900337081
|
|||
|
Iter. 12: Coupled cluster CC3 energy : -113.0817846902383081
|
|||
|
Iter. 13: Coupled cluster CC3 energy : -113.0817726148522411
|
|||
|
Iter. 14: Coupled cluster CC3 energy : -113.0817675216818117
|
|||
|
Iter. 15: Coupled cluster CC3 energy : -113.0817672300794356
|
|||
|
Iter. 16: Coupled cluster CC3 energy : -113.0817672369422979
|
|||
|
|
|||
|
CC3 energy converged to within 0.10D-07 is -113.081767236942
|
|||
|
Final 2-norm of the CC vector function: 1.11577134D-06
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+-------------------------------------------------------+
|
|||
|
! Final results from the Coupled Cluster energy program !
|
|||
|
+-------------------------------------------------------+
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -112.4311366740
|
|||
|
|
|||
|
Total RSTAR energy: -112.9500973142
|
|||
|
|
|||
|
Total CC3 energy: -113.0817672369
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+--------------------------------------------+
|
|||
|
! 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
|
|||
|
1 2.11426291D-01 2.00188548D-02 *** CCRED WARNING **** COMPLEX VALUE.
|
|||
|
|
|||
|
|
|||
|
REDUCED EIGENVALUES real part:
|
|||
|
|
|||
|
Column 1
|
|||
|
1 0.21142629
|
|||
|
==== End of matrix output ====
|
|||
|
|
|||
|
REDUCED EIGENVALUES imaginary part:
|
|||
|
|
|||
|
Column 1
|
|||
|
1 0.02001885
|
|||
|
==== End of matrix output ====
|
|||
|
**WARNING CCRED: COMPLEX EIGENVALUES.
|
|||
|
1 1.93382256D-01 4.59922337D-02 *** CCRED WARNING **** COMPLEX VALUE.
|
|||
|
|
|||
|
|
|||
|
REDUCED EIGENVALUES real part:
|
|||
|
|
|||
|
Column 1
|
|||
|
1 0.19338226
|
|||
|
==== End of matrix output ====
|
|||
|
|
|||
|
REDUCED EIGENVALUES imaginary part:
|
|||
|
|
|||
|
Column 1
|
|||
|
1 0.04599223
|
|||
|
==== End of matrix output ====
|
|||
|
**WARNING CCRED: COMPLEX EIGENVALUES.
|
|||
|
1 1.84307617D-01 5.43946540D-02 *** CCRED WARNING **** COMPLEX VALUE.
|
|||
|
|
|||
|
|
|||
|
REDUCED EIGENVALUES real part:
|
|||
|
|
|||
|
Column 1
|
|||
|
1 0.18430762
|
|||
|
==== End of matrix output ====
|
|||
|
|
|||
|
REDUCED EIGENVALUES imaginary part:
|
|||
|
|
|||
|
Column 1
|
|||
|
1 0.05439465
|
|||
|
==== End of matrix output ====
|
|||
|
**WARNING CCRED: COMPLEX EIGENVALUES.
|
|||
|
1 1.82802581D-01 5.50701453D-02 *** CCRED WARNING **** COMPLEX VALUE.
|
|||
|
|
|||
|
|
|||
|
REDUCED EIGENVALUES real part:
|
|||
|
|
|||
|
Column 1
|
|||
|
1 0.18280258
|
|||
|
==== End of matrix output ====
|
|||
|
|
|||
|
REDUCED EIGENVALUES imaginary part:
|
|||
|
|
|||
|
Column 1
|
|||
|
1 0.05507015
|
|||
|
==== End of matrix output ====
|
|||
|
**WARNING CCRED: COMPLEX EIGENVALUES.
|
|||
|
1 1.82618807D-01 5.37811108D-02 *** CCRED WARNING **** COMPLEX VALUE.
|
|||
|
|
|||
|
|
|||
|
REDUCED EIGENVALUES real part:
|
|||
|
|
|||
|
Column 1
|
|||
|
1 0.18261881
|
|||
|
==== End of matrix output ====
|
|||
|
|
|||
|
REDUCED EIGENVALUES imaginary part:
|
|||
|
|
|||
|
Column 1
|
|||
|
1 0.05378111
|
|||
|
==== End of matrix output ====
|
|||
|
**WARNING CCRED: COMPLEX EIGENVALUES.
|
|||
|
1 1.82448409D-01 5.42109866D-02 *** CCRED WARNING **** COMPLEX VALUE.
|
|||
|
|
|||
|
|
|||
|
REDUCED EIGENVALUES real part:
|
|||
|
|
|||
|
Column 1
|
|||
|
1 0.18244841
|
|||
|
==== End of matrix output ====
|
|||
|
|
|||
|
REDUCED EIGENVALUES imaginary part:
|
|||
|
|
|||
|
Column 1
|
|||
|
1 0.05421099
|
|||
|
==== End of matrix output ====
|
|||
|
**WARNING CCRED: COMPLEX EIGENVALUES.
|
|||
|
1 1.82403486D-01 5.42757812D-02 *** CCRED WARNING **** COMPLEX VALUE.
|
|||
|
|
|||
|
|
|||
|
REDUCED EIGENVALUES real part:
|
|||
|
|
|||
|
Column 1
|
|||
|
1 0.18240349
|
|||
|
==== End of matrix output ====
|
|||
|
|
|||
|
REDUCED EIGENVALUES imaginary part:
|
|||
|
|
|||
|
Column 1
|
|||
|
1 0.05427578
|
|||
|
==== End of matrix output ====
|
|||
|
**WARNING CCRED: COMPLEX EIGENVALUES.
|
|||
|
1 1.82307833D-01 5.39322386D-02 *** CCRED WARNING **** COMPLEX VALUE.
|
|||
|
|
|||
|
|
|||
|
REDUCED EIGENVALUES real part:
|
|||
|
|
|||
|
Column 1
|
|||
|
1 0.18230783
|
|||
|
==== End of matrix output ====
|
|||
|
|
|||
|
REDUCED EIGENVALUES imaginary part:
|
|||
|
|
|||
|
Column 1
|
|||
|
1 0.05393224
|
|||
|
==== End of matrix output ====
|
|||
|
**WARNING CCRED: COMPLEX EIGENVALUES.
|
|||
|
1 1.82403546D-01 5.38704295D-02 *** CCRED WARNING **** COMPLEX VALUE.
|
|||
|
|
|||
|
|
|||
|
REDUCED EIGENVALUES real part:
|
|||
|
|
|||
|
Column 1
|
|||
|
1 0.18240355
|
|||
|
==== End of matrix output ====
|
|||
|
|
|||
|
REDUCED EIGENVALUES imaginary part:
|
|||
|
|
|||
|
Column 1
|
|||
|
1 0.05387043
|
|||
|
==== End of matrix output ====
|
|||
|
**WARNING CCRED: COMPLEX EIGENVALUES.
|
|||
|
1 1.82393433D-01 5.36535629D-02 *** CCRED WARNING **** COMPLEX VALUE.
|
|||
|
|
|||
|
|
|||
|
REDUCED EIGENVALUES real part:
|
|||
|
|
|||
|
Column 1
|
|||
|
1 0.18239343
|
|||
|
==== End of matrix output ====
|
|||
|
|
|||
|
REDUCED EIGENVALUES imaginary part:
|
|||
|
|
|||
|
Column 1
|
|||
|
1 0.05365356
|
|||
|
==== End of matrix output ====
|
|||
|
**WARNING CCRED: COMPLEX EIGENVALUES.
|
|||
|
1 1.82425402D-01 5.36086378D-02 *** CCRED WARNING **** COMPLEX VALUE.
|
|||
|
|
|||
|
|
|||
|
REDUCED EIGENVALUES real part:
|
|||
|
|
|||
|
Column 1
|
|||
|
1 0.18242540
|
|||
|
==== End of matrix output ====
|
|||
|
|
|||
|
REDUCED EIGENVALUES imaginary part:
|
|||
|
|
|||
|
Column 1
|
|||
|
1 0.05360864
|
|||
|
==== End of matrix output ====
|
|||
|
**WARNING CCRED: COMPLEX EIGENVALUES.
|
|||
|
1 1.82410327D-01 5.36141357D-02 *** CCRED WARNING **** COMPLEX VALUE.
|
|||
|
|
|||
|
|
|||
|
REDUCED EIGENVALUES real part:
|
|||
|
|
|||
|
Column 1
|
|||
|
1 0.18241033
|
|||
|
==== End of matrix output ====
|
|||
|
|
|||
|
REDUCED EIGENVALUES imaginary part:
|
|||
|
|
|||
|
Column 1
|
|||
|
1 0.05361414
|
|||
|
==== End of matrix output ====
|
|||
|
**WARNING CCRED: COMPLEX EIGENVALUES.
|
|||
|
1 1.82425133D-01 5.35263052D-02 *** CCRED WARNING **** COMPLEX VALUE.
|
|||
|
|
|||
|
|
|||
|
REDUCED EIGENVALUES real part:
|
|||
|
|
|||
|
Column 1
|
|||
|
1 0.18242513
|
|||
|
==== End of matrix output ====
|
|||
|
|
|||
|
REDUCED EIGENVALUES imaginary part:
|
|||
|
|
|||
|
Column 1
|
|||
|
1 0.05352631
|
|||
|
==== End of matrix output ====
|
|||
|
**WARNING CCRED: COMPLEX EIGENVALUES.
|
|||
|
1 1.82499806D-01 5.34778742D-02 *** CCRED WARNING **** COMPLEX VALUE.
|
|||
|
|
|||
|
|
|||
|
REDUCED EIGENVALUES real part:
|
|||
|
|
|||
|
Column 1
|
|||
|
1 0.18249981
|
|||
|
==== End of matrix output ====
|
|||
|
|
|||
|
REDUCED EIGENVALUES imaginary part:
|
|||
|
|
|||
|
Column 1
|
|||
|
1 0.05347787
|
|||
|
==== End of matrix output ====
|
|||
|
**WARNING CCRED: COMPLEX EIGENVALUES.
|
|||
|
1 1.82594088D-01 5.35339448D-02 *** CCRED WARNING **** COMPLEX VALUE.
|
|||
|
|
|||
|
|
|||
|
REDUCED EIGENVALUES real part:
|
|||
|
|
|||
|
Column 1
|
|||
|
1 0.18259409
|
|||
|
==== End of matrix output ====
|
|||
|
|
|||
|
REDUCED EIGENVALUES imaginary part:
|
|||
|
|
|||
|
Column 1
|
|||
|
1 0.05353394
|
|||
|
==== End of matrix output ====
|
|||
|
**WARNING CCRED: COMPLEX EIGENVALUES.
|
|||
|
1 1.82531349D-01 5.34942473D-02 *** CCRED WARNING **** COMPLEX VALUE.
|
|||
|
|
|||
|
|
|||
|
REDUCED EIGENVALUES real part:
|
|||
|
|
|||
|
Column 1
|
|||
|
1 0.18253135
|
|||
|
==== End of matrix output ====
|
|||
|
|
|||
|
REDUCED EIGENVALUES imaginary part:
|
|||
|
|
|||
|
Column 1
|
|||
|
1 0.05349425
|
|||
|
==== End of matrix output ====
|
|||
|
**WARNING CCRED: COMPLEX EIGENVALUES.
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 1
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.160138
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1479640088 4.0263054927
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -112.933803228142608
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.0263 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 75.7290 %
|
|||
|
|
|||
|
Double Excitation Contribution : 24.2710 %
|
|||
|
|
|||
|
||T1||/||T2|| : 1.7664
|
|||
|
|
|||
|
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 | | -0.602035 |
|
|||
|
| 3 3 | 1 1 | 307 | | 0.602068 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | 0.269422 |
|
|||
|
| 2 2 2 2 | 2 1 1 1 | 277 276 | 38502 | -0.140105 |
|
|||
|
| 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | -0.269394 |
|
|||
|
| 3 3 3 3 | 2 1 1 1 | 308 307 | 47585 | 0.140099 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9536
|
|||
|
|
|||
|
Printed all single excitations greater than 0.174045
|
|||
|
|
|||
|
Printed all double excitations greater than 0.098531
|
|||
|
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.147964
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.148465 4.039942
|
|||
|
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.148465
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.148444 4.039360
|
|||
|
|
|||
|
Converged root to diff. 0.000021 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 1 -112.933323479187834
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.0394 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 76.1598 %
|
|||
|
|
|||
|
Double Excitation Contribution : 23.8402 %
|
|||
|
|
|||
|
||T1||/||T2|| : 1.7873
|
|||
|
|
|||
|
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 | | -0.603828 |
|
|||
|
| 3 3 | 1 1 | 307 | | 0.603850 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | 0.266071 |
|
|||
|
| 2 2 2 2 | 2 1 1 1 | 277 276 | 38502 | -0.138705 |
|
|||
|
| 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | -0.266063 |
|
|||
|
| 3 3 3 3 | 2 1 1 1 | 308 307 | 47585 | 0.138701 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9536
|
|||
|
|
|||
|
Printed all single excitations greater than 0.174539
|
|||
|
|
|||
|
Printed all double excitations greater than 0.097653
|
|||
|
|
|||
|
--------------------------
|
|||
|
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= 0.041657
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1128963491 3.0720659316
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -112.968870887831201
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.0721 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.8016 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 2.6479 % / 1.5505 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.7769
|
|||
|
|
|||
|
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 | | 0.665352 |
|
|||
|
| 3 3 | 1 1 | 307 | | 0.665359 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 2 1 | 1 1 1 5 | 276 221 | (-) 38171 | 0.049873 |
|
|||
|
| 3 1 3 1 | 1 1 1 5 | 307 221 | (-) 47192 | 0.049873 |
|
|||
|
| 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.126185 |
|
|||
|
| 3 2 3 2 | 2 1 1 1 | 308 276 | (+) 47554 | 0.045621 |
|
|||
|
| 3 2 3 2 | 1 2 1 1 | 307 277 | (+) 47248 | 0.045621 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9542
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195757
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.040980
|
|||
|
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.112896
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.113427 3.086496
|
|||
|
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.113427
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.113433 3.086666
|
|||
|
|
|||
|
Converged root to diff. -0.000006 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 1 -112.968334353168970
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.0867 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.1277 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 3.3361 % / 1.5362 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.4186
|
|||
|
|
|||
|
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 | | 0.662527 |
|
|||
|
| 3 3 | 1 1 | 307 | | 0.662531 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 2 1 | 1 1 1 5 | 276 221 | (-) 38171 | 0.049594 |
|
|||
|
| 3 1 3 1 | 1 1 1 5 | 307 221 | (-) 47192 | 0.049594 |
|
|||
|
| 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.147292 |
|
|||
|
| 3 2 3 2 | 2 1 1 1 | 308 276 | (+) 47554 | 0.050505 |
|
|||
|
| 3 2 3 2 | 1 2 1 1 | 307 277 | (+) 47248 | 0.050505 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9537
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195067
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.044147
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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= 0.123583
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1662445468 4.5237442371
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -112.915522690095699
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.5237 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 88.8140 %
|
|||
|
|
|||
|
Double Excitation Contribution : 11.1860 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.8178
|
|||
|
|
|||
|
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 | | 0.922834 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 24 30 5 3 | 148 140 | 31562 | 0.077567 |
|
|||
|
| 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.079997 |
|
|||
|
| 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.128774 |
|
|||
|
| 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | 0.090424 |
|
|||
|
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.085540 |
|
|||
|
| 4 1 1 3 | 13 7 5 1 | 77 178 | 101373 | -0.101264 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9520
|
|||
|
|
|||
|
Printed all single excitations greater than 0.188482
|
|||
|
|
|||
|
Printed all double excitations greater than 0.066891
|
|||
|
Vector nr. 3 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.166245
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.165420 4.501317
|
|||
|
Vector nr. 3 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.165420
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.165437 4.501764
|
|||
|
|
|||
|
Converged root to diff. -0.000016 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 1 -112.916330438576082
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.5018 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 88.6146 %
|
|||
|
|
|||
|
Double Excitation Contribution : 11.3854 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.7898
|
|||
|
|
|||
|
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 | | 0.921843 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 24 30 5 3 | 148 140 | 31562 | 0.077557 |
|
|||
|
| 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.081658 |
|
|||
|
| 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.130949 |
|
|||
|
| 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | 0.092382 |
|
|||
|
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.085217 |
|
|||
|
| 4 1 1 3 | 13 7 5 1 | 77 178 | 101373 | -0.102399 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9518
|
|||
|
|
|||
|
Printed all single excitations greater than 0.188271
|
|||
|
|
|||
|
Printed all double excitations greater than 0.067485
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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= 0.088367
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1296719803 3.5285540768
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -112.952095256659049
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.5286 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.3674 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 1.0114 % / 2.6212 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.1506
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 4 | 94 | | 0.248277 |
|
|||
|
| 2 1 | 1 5 | 125 | | 0.928276 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 8 31 1 3 | 8 141 | (+) 31648 | 0.058880 |
|
|||
|
| 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.075420 |
|
|||
|
| 2 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | 0.040397 |
|
|||
|
| 2 1 1 1 | 28 22 2 4 | 59 187 | (+) 42095 | 0.059986 |
|
|||
|
| 4 1 1 3 | 14 7 3 1 | 46 178 | (-) 101342 | -0.056081 |
|
|||
|
| 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | -0.038703 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9708
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196334
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.038119
|
|||
|
Vector nr. 4 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.129672
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.128728 3.502868
|
|||
|
Vector nr. 4 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.128728
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.128745 3.503332
|
|||
|
|
|||
|
Converged root to diff. -0.000017 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 1 -112.953022148992233
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.5033 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.2657 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 1.0434 % / 2.6909 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.0773
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 4 | 94 | | 0.251282 |
|
|||
|
| 2 1 | 1 5 | 125 | | 0.927209 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 8 31 1 3 | 8 141 | (+) 31648 | 0.060050 |
|
|||
|
| 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.076909 |
|
|||
|
| 2 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | 0.041260 |
|
|||
|
| 2 1 1 1 | 28 22 2 4 | 59 187 | (+) 42095 | 0.061077 |
|
|||
|
| 4 1 1 3 | 14 7 3 1 | 46 178 | (-) 101342 | -0.057109 |
|
|||
|
| 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | -0.039999 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9709
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196230
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.038649
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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= 0.123583
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1662445468 4.5237442371
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -112.915522690095699
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.5237 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 88.8140 %
|
|||
|
|
|||
|
Double Excitation Contribution : 11.1860 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.8178
|
|||
|
|
|||
|
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 | | 0.922834 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 24 30 5 3 | 148 140 | 31562 | 0.077567 |
|
|||
|
| 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.090424 |
|
|||
|
| 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.128774 |
|
|||
|
| 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | 0.079997 |
|
|||
|
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.085540 |
|
|||
|
| 4 2 1 1 | 13 5 2 5 | 29 129 | 94367 | -0.101264 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9520
|
|||
|
|
|||
|
Printed all single excitations greater than 0.188482
|
|||
|
|
|||
|
Printed all double excitations greater than 0.066891
|
|||
|
Vector nr. 5 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.166245
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.165420 4.501317
|
|||
|
Vector nr. 5 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.165420
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.165437 4.501764
|
|||
|
|
|||
|
Converged root to diff. -0.000016 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 1 -112.916330438576097
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.5018 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 88.6146 %
|
|||
|
|
|||
|
Double Excitation Contribution : 11.3854 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.7898
|
|||
|
|
|||
|
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 | | 0.921843 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 24 30 5 3 | 148 140 | 31562 | 0.077557 |
|
|||
|
| 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.092382 |
|
|||
|
| 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.130949 |
|
|||
|
| 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | 0.081658 |
|
|||
|
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.085217 |
|
|||
|
| 4 2 1 1 | 13 5 2 5 | 29 129 | 94367 | -0.102399 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9518
|
|||
|
|
|||
|
Printed all single excitations greater than 0.188271
|
|||
|
|
|||
|
Printed all double excitations greater than 0.067485
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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= 0.088367
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1296719803 3.5285540768
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -112.952095256659049
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.5286 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.3674 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 1.0114 % / 2.6212 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.1506
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 4 | 94 | | 0.248277 |
|
|||
|
| 3 1 | 1 5 | 125 | | 0.928276 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | 0.040397 |
|
|||
|
| 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | -0.075420 |
|
|||
|
| 4 2 1 1 | 13 5 2 5 | 29 129 | (+) 94367 | -0.059986 |
|
|||
|
| 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | -0.038703 |
|
|||
|
| 2 2 3 1 | 29 4 1 5 | 140 128 | (+) 94336 | -0.058880 |
|
|||
|
| 2 2 3 1 | 29 4 1 5 | 140 128 | (-) 94336 | -0.056081 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9708
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196334
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.038119
|
|||
|
Vector nr. 6 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.129672
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.128728 3.502868
|
|||
|
Vector nr. 6 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.128728
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.128745 3.503332
|
|||
|
|
|||
|
Converged root to diff. -0.000017 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 1 -112.953022148992247
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.5033 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.2657 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 1.0434 % / 2.6909 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.0773
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 4 | 94 | | 0.251282 |
|
|||
|
| 3 1 | 1 5 | 125 | | 0.927209 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | 0.041260 |
|
|||
|
| 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | -0.076909 |
|
|||
|
| 4 2 1 1 | 13 5 2 5 | 29 129 | (+) 94367 | -0.061077 |
|
|||
|
| 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | -0.039999 |
|
|||
|
| 2 2 3 1 | 29 4 1 5 | 140 128 | (+) 94336 | -0.060050 |
|
|||
|
| 2 2 3 1 | 29 4 1 5 | 140 128 | (-) 94336 | -0.057109 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9709
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196230
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.038649
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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= 0.077892
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1493206481 4.0632215263
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -112.932446588830231
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.0632 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 73.4318 %
|
|||
|
|
|||
|
Double Excitation Contribution : 26.5682 %
|
|||
|
|
|||
|
||T1||/||T2|| : 1.6625
|
|||
|
|
|||
|
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 | | 0.593528 |
|
|||
|
| 3 2 | 1 1 | 81 | | -0.593410 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | 0.214484 |
|
|||
|
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.214530 |
|
|||
|
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.214531 |
|
|||
|
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | 0.214483 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9426
|
|||
|
|
|||
|
Printed all single excitations greater than 0.171385
|
|||
|
|
|||
|
Printed all double excitations greater than 0.103089
|
|||
|
Vector nr. 7 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.149321
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.147564 4.015419
|
|||
|
Vector nr. 7 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.147564
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.147616 4.016832
|
|||
|
|
|||
|
Converged root to diff. -0.000052 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 1 -112.934151382331152
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.0168 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 70.1204 %
|
|||
|
|
|||
|
Double Excitation Contribution : 29.8796 %
|
|||
|
|
|||
|
||T1||/||T2|| : 1.5319
|
|||
|
|
|||
|
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 | | 0.579630 |
|
|||
|
| 3 2 | 1 1 | 81 | | -0.579518 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | 0.231621 |
|
|||
|
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.231670 |
|
|||
|
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.231671 |
|
|||
|
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | 0.231620 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9415
|
|||
|
|
|||
|
Printed all single excitations greater than 0.167476
|
|||
|
|
|||
|
Printed all double excitations greater than 0.109325
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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= 0.062679
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1368806145 3.7247109912
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -112.944886622472993
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.7247 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 93.5760 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3626 % / 6.0614 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.8166
|
|||
|
|
|||
|
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 | | 0.670168 |
|
|||
|
| 3 2 | 1 1 | 81 | | 0.670115 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.082998 |
|
|||
|
| 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.083006 |
|
|||
|
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.106982 |
|
|||
|
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.106972 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9669
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193469
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.050691
|
|||
|
Vector nr. 8 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.136881
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.136393 3.711432
|
|||
|
Vector nr. 8 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.136393
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.136399 3.711616
|
|||
|
|
|||
|
Converged root to diff. -0.000007 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 1 -112.945367844022343
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.7116 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 92.3790 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3532 % / 7.2677 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.4816
|
|||
|
|
|||
|
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 | | 0.665518 |
|
|||
|
| 3 2 | 1 1 | 81 | | 0.665475 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.096231 |
|
|||
|
| 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.096239 |
|
|||
|
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.119667 |
|
|||
|
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.119658 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9659
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.192228
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.055212
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
* *
|
|||
|
* *
|
|||
|
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
|||
|
* *
|
|||
|
* *
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -112.4311366740
|
|||
|
Total MP2 energy: -112.9216177686
|
|||
|
Total CC2 energy: -113.1299595205
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
|||
|
|(spin, | +------------------------------------------------------------+
|
|||
|
| spat) | | Hartree | eV. | cm-1 | % |
|
|||
|
+=============================================================================+
|
|||
|
| ^1A1 | 1 | 0.1750234 | 4.76263 | 38413.201 | 71.45 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3A1 | 1 | 0.1435940 | 3.90739 | 31515.241 | 95.57 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1 | 1 | 0.2285199 | 6.21834 | 50154.318 | 85.91 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1 | 1 | 0.1907194 | 5.18974 | 41858.067 | 96.12 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2 | 1 | 0.2285199 | 6.21834 | 50154.318 | 85.91 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2 | 1 | 0.1907194 | 5.18974 | 41858.067 | 96.12 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1A2 | 1 | 0.1900919 | 5.17266 | 41720.348 | 79.31 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3A2 | 1 | 0.1698809 | 4.62269 | 37284.547 | 94.46 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Total energies in Hartree:
|
|||
|
1 ^1A1 -112.9549360983
|
|||
|
1 ^3A1 -112.9863655175
|
|||
|
1 ^1B1 -112.9014396294
|
|||
|
1 ^3B1 -112.9392401320
|
|||
|
1 ^1B2 -112.9014396294
|
|||
|
1 ^3B2 -112.9392401320
|
|||
|
1 ^1A2 -112.9398676260
|
|||
|
1 ^3A2 -112.9600786233
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -112.4311366740
|
|||
|
Total RSTAR energy: -113.1299595205
|
|||
|
Total CCSD energy: -112.9500973142
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
|||
|
|(spin, | +------------------------------------------------------------+
|
|||
|
| spat) | | Hartree | eV. | cm-1 | % |
|
|||
|
+=============================================================================+
|
|||
|
| ^1A1 | 1 | 0.1601377 | 4.35757 | 35146.166 | 89.34 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3A1 | 1 | 0.0416573 | 1.13355 | 9142.710 | 97.36 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1 | 1 | 0.1235826 | 3.36285 | 27123.253 | 90.33 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1 | 1 | 0.0883668 | 2.40458 | 19394.277 | 97.98 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2 | 1 | 0.1235826 | 3.36285 | 27123.253 | 90.33 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2 | 1 | 0.0883668 | 2.40458 | 19394.277 | 97.98 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1A2 | 1 | 0.0778919 | 2.11955 | 17095.302 | 87.78 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3A2 | 1 | 0.0626785 | 1.70557 | 13756.345 | 96.82 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Total energies in Hartree:
|
|||
|
1 ^1A1 -112.7899595995
|
|||
|
1 ^3A1 -112.9084400627
|
|||
|
1 ^1B1 -112.8265146810
|
|||
|
1 ^3B1 -112.8617304855
|
|||
|
1 ^1B2 -112.8265146810
|
|||
|
1 ^3B2 -112.8617304855
|
|||
|
1 ^1A2 -112.8722053857
|
|||
|
1 ^3A2 -112.8874187935
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -112.4311366740
|
|||
|
Total RSTAR energy: -112.9500973142
|
|||
|
Total CC3 energy: -113.0817672369
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
|||
|
|(spin, | +------------------------------------------------------------+
|
|||
|
| spat) | | Hartree | eV. | cm-1 | % |
|
|||
|
+=============================================================================+
|
|||
|
| ^1A1 | 1 | 0.1484438 | 4.03936 | 32579.639 | 76.16 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3A1 | 1 | 0.1134329 | 3.08667 | 24895.640 | 95.13 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1 | 1 | 0.1654368 | 4.50176 | 36309.180 | 88.61 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1 | 1 | 0.1287451 | 3.50333 | 28256.280 | 96.27 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2 | 1 | 0.1654368 | 4.50176 | 36309.180 | 88.61 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2 | 1 | 0.1287451 | 3.50333 | 28256.280 | 96.27 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1A2 | 1 | 0.1476159 | 4.01683 | 32397.935 | 70.12 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3A2 | 1 | 0.1363994 | 3.71162 | 29936.206 | 92.38 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Total energies in Hartree:
|
|||
|
1 ^1A1 -112.9333234792
|
|||
|
1 ^3A1 -112.9683343532
|
|||
|
1 ^1B1 -112.9163304386
|
|||
|
1 ^3B1 -112.9530221490
|
|||
|
1 ^1B2 -112.9163304386
|
|||
|
1 ^3B2 -112.9530221490
|
|||
|
1 ^1A2 -112.9341513823
|
|||
|
1 ^3A2 -112.9453678440
|
|||
|
|
|||
|
1 a.u. = 27.21138 eV.
|
|||
|
1 a.u. = 219474.62934 cm-1.
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
* *
|
|||
|
* *
|
|||
|
* END OF COUPLED CLUSTER CALCULATION *
|
|||
|
* *
|
|||
|
* *
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
|
|||
|
CPU and wall time for CC : 34991.380 8797.226
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Sun Jan 26 11:07:34 2020
|
|||
|
Host name : nazare088.cluster
|
|||
|
|
|||
|
|
|||
|
.-------------------------------------.
|
|||
|
| End of Coupled Cluster Section (CC) |
|
|||
|
`-------------------------------------'
|
|||
|
|
|||
|
Total CPU time used in DALTON: 9 hours 43 minutes 20 seconds
|
|||
|
Total wall time used in DALTON: 2 hours 26 minutes 40 seconds
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Sun Jan 26 11:07:34 2020
|
|||
|
Host name : nazare088.cluster
|