10491 lines
503 KiB
Plaintext
10491 lines
503 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) : Wed Jan 22 13:58:34 2020
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Host name : nazare053.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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*CCEXCI
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.NCCEXCI
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3 3 3 3
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3 3 3 3
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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 1.500
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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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Symmetry Independent Centres
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----------------------------
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8 : 0.00000000 0.00000000 0.64297391 Isotope 1
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6 : 0.00000000 0.00000000 -0.85702609 Isotope 1
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The following elements were found: X Y
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SYMGRP: Point group information
|
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-------------------------------
|
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@ Full point group is: C(oo,v)
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@ Represented as: C2v
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@ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2
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* The point group was generated by:
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|
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Reflection in the yz-plane
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Reflection in the xz-plane
|
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|
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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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|
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| A1 B1 B2 A2
|
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-----+--------------------
|
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A1 | A1 B1 B2 A2
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B1 | B1 A1 A2 B2
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B2 | B2 A2 A1 B1
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A2 | A2 B2 B1 A1
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|
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Isotopic Masses
|
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---------------
|
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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
|
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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.
|
|||
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(Note that d, f, ... atomic GTOs are not all normalized.)
|
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|
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Threshold for neglecting AO integrals: 1.00D-12
|
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|
|||
|
|
|||
|
Cartesian Coordinates (a.u.)
|
|||
|
----------------------------
|
|||
|
|
|||
|
Total number of coordinates: 6
|
|||
|
C : 1 x 0.0000000000 2 y 0.0000000000 3 z -0.8570260885
|
|||
|
O : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.6429739115
|
|||
|
|
|||
|
|
|||
|
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 : 0.793766 0.000000
|
|||
|
|
|||
|
|
|||
|
Max interatomic separation is 0.7938 Angstrom ( 1.5000 Bohr)
|
|||
|
between atoms 2 and 1, "O " and "C ".
|
|||
|
|
|||
|
Min YX interatomic separation is 0.7938 Angstrom ( 1.5000 Bohr)
|
|||
|
|
|||
|
@ WARNING: Number of short HX and YX bond lengths: 0 1
|
|||
|
@ WARNING: If not intentional, maybe your coordinates were in Angstrom,
|
|||
|
@ WARNING: but "Angstrom" was not specified in .mol file
|
|||
|
|
|||
|
|
|||
|
Bond distances (Angstrom):
|
|||
|
--------------------------
|
|||
|
|
|||
|
atom 1 atom 2 distance
|
|||
|
------ ------ --------
|
|||
|
bond distance: O C 0.793766
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Principal moments of inertia (u*A**2) and principal axes
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
IA 0.000000 0.000000 0.000000 1.000000
|
|||
|
IB 4.319851 0.000000 1.000000 0.000000
|
|||
|
IC 4.319851 1.000000 0.000000 0.000000
|
|||
|
|
|||
|
|
|||
|
Rotational constants
|
|||
|
--------------------
|
|||
|
|
|||
|
@ The molecule is linear.
|
|||
|
|
|||
|
B = 116989.90 MHz ( 3.902363 cm-1)
|
|||
|
|
|||
|
|
|||
|
@ Nuclear repulsion energy : 32.000000000000 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 0.00163476 0.00415515 0.01386008
|
|||
|
|
|||
|
|
|||
|
Time used in DERHAM is 0.12 seconds
|
|||
|
|
|||
|
Threshold for neglecting two-electron integrals: 1.00D-12
|
|||
|
HERMIT - Number of two-electron integrals written: 11673137 ( 24.0% )
|
|||
|
HERMIT - Megabytes written: 133.668
|
|||
|
|
|||
|
Time used in TWOINT is 4.29 seconds
|
|||
|
Total CPU time used in HERMIT: 4.60 seconds
|
|||
|
Total wall time used in HERMIT: 1.16 seconds
|
|||
|
|
|||
|
|
|||
|
.----------------------------------.
|
|||
|
| End of Integral Section (HERMIT) |
|
|||
|
`----------------------------------'
|
|||
|
|
|||
|
|
|||
|
|
|||
|
.--------------------------------------------.
|
|||
|
| Starting in Wave Function Section (SIRIUS) |
|
|||
|
`--------------------------------------------'
|
|||
|
|
|||
|
NCCEXCI for singlet: 3 3 3 3
|
|||
|
NCCEXCI for triplet: 3 3 3 3
|
|||
|
|
|||
|
*** 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
|
|||
|
-20.697824 -11.393157 -1.698447 -0.781376 -0.374084
|
|||
|
-0.060011
|
|||
|
|
|||
|
Huckel EWMO eigenvalues for symmetry : 2
|
|||
|
-0.799432 -0.223668
|
|||
|
|
|||
|
Huckel EWMO eigenvalues for symmetry : 3
|
|||
|
-0.799432 -0.223668
|
|||
|
|
|||
|
**********************************************************************
|
|||
|
*SIRIUS* a direct, restricted step, second order MCSCF program *
|
|||
|
**********************************************************************
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Wed Jan 22 13:58:35 2020
|
|||
|
Host name : nazare053.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 1.17 seconds
|
|||
|
WALL time used in FORMSUP is 0.58 seconds
|
|||
|
@ 1 -111.517139343 4.81D+00 -1.12D+02 5 1 1 0
|
|||
|
Virial theorem: -V/T = 1.984060
|
|||
|
@ MULPOP C -0.28; O 0.28;
|
|||
|
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 2 -112.171649326 1.36D+00 -6.55D-01 5 1 1 0
|
|||
|
Virial theorem: -V/T = 1.948839
|
|||
|
@ MULPOP C 0.06; O -0.06;
|
|||
|
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 3 -112.221599333 2.38D-01 -5.00D-02 5 1 1 0
|
|||
|
Virial theorem: -V/T = 1.964907
|
|||
|
@ MULPOP C -0.12; O 0.12;
|
|||
|
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 4 -112.225183595 9.04D-02 -3.58D-03 5 1 1 0
|
|||
|
Virial theorem: -V/T = 1.963586
|
|||
|
@ MULPOP C -0.12; O 0.12;
|
|||
|
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 5 -112.225613776 1.99D-02 -4.30D-04 5 1 1 0
|
|||
|
Virial theorem: -V/T = 1.964187
|
|||
|
@ MULPOP C -0.16; O 0.16;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 6 -112.225646332 2.62D-03 -3.26D-05 5 1 1 0
|
|||
|
Virial theorem: -V/T = 1.964146
|
|||
|
@ MULPOP C -0.16; O 0.16;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 7 -112.225647165 3.29D-04 -8.33D-07 5 1 1 0
|
|||
|
Virial theorem: -V/T = 1.964157
|
|||
|
@ MULPOP C -0.16; O 0.16;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 8 -112.225647179 5.30D-05 -1.37D-08 5 1 1 0
|
|||
|
Virial theorem: -V/T = 1.964157
|
|||
|
@ MULPOP C -0.16; O 0.16;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 9 -112.225647179 6.40D-06 -3.40D-10 5 1 1 0
|
|||
|
Virial theorem: -V/T = 1.964157
|
|||
|
@ MULPOP C -0.16; O 0.16;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 10 -112.225647179 1.06D-06 -4.32D-12 5 1 1 0
|
|||
|
Virial theorem: -V/T = 1.964157
|
|||
|
@ MULPOP C -0.16; O 0.16;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 11 -112.225647179 3.20D-07 -1.71D-13 5 1 1 0
|
|||
|
|
|||
|
@ *** DIIS converged in 11 iterations !
|
|||
|
@ Converged SCF energy, gradient: -112.225647179213 3.20D-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 -20.63265911 -11.23220571 -1.72833924 -0.82224299 -0.50081086
|
|||
|
0.19400144 0.23888984 0.39455913 0.57080108 0.72259050
|
|||
|
0.77758852 0.84456097 1.14109138 1.35498886 1.56648874
|
|||
|
1.76887300 1.83784041 1.92890451 2.15771648 2.20819132
|
|||
|
2.46904049 2.71891782 3.49636762 3.76159446 3.94982793
|
|||
|
|
|||
|
2 B1 -0.83934803 0.19299179 0.36262559 0.59070053 0.86032671
|
|||
|
0.98897200 1.61350969 1.88826711 2.06238010 2.28975710
|
|||
|
2.32122345 3.15191553 3.57222376 4.02234278 4.38143416
|
|||
|
5.22253595 5.55811026 5.61051860 6.22531629 6.41878450
|
|||
|
7.19642944
|
|||
|
|
|||
|
3 B2 -0.83934803 0.19299179 0.36262559 0.59070053 0.86032671
|
|||
|
0.98897200 1.61350969 1.88826711 2.06238010 2.28975710
|
|||
|
2.32122345 3.15191553 3.57222376 4.02234278 4.38143416
|
|||
|
5.22253595 5.55811026 5.61051860 6.22531629 6.41878450
|
|||
|
7.19642944
|
|||
|
|
|||
|
4 A2 0.57080108 1.35498886 1.76887300 2.20819132 3.76159446
|
|||
|
4.05671753 4.41956767 5.09194765 5.89114523 7.40886975
|
|||
|
7.63275999 9.35131580 11.16228285 11.97725887 13.25609324
|
|||
|
22.30046250
|
|||
|
|
|||
|
E(LUMO) : 0.19299179 au (symmetry 2)
|
|||
|
- E(HOMO) : -0.50081086 au (symmetry 1)
|
|||
|
------------------------------------------
|
|||
|
gap : 0.69380265 au
|
|||
|
|
|||
|
--- Writing SIRIFC interface file
|
|||
|
|
|||
|
CPU and wall time for SCF : 2.543 0.931
|
|||
|
|
|||
|
|
|||
|
.-----------------------------------.
|
|||
|
| --- Final results from SIRIUS --- |
|
|||
|
`-----------------------------------'
|
|||
|
|
|||
|
|
|||
|
@ Spin multiplicity: 1
|
|||
|
@ Spatial symmetry: 1 ( irrep A1 in C2v )
|
|||
|
@ Total charge of molecule: 0
|
|||
|
|
|||
|
@ Final HF energy: -112.225647179213
|
|||
|
@ Nuclear repulsion: 32.000000000000
|
|||
|
@ Electronic energy: -144.225647179213
|
|||
|
|
|||
|
@ Final gradient norm: 0.000000320410
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Wed Jan 22 13:58:36 2020
|
|||
|
Host name : nazare053.cluster
|
|||
|
|
|||
|
|
|||
|
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
|
|||
|
|
|||
|
File label for MO orbitals: 22Jan20 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 0.0016 1.0047 -0.0248 -0.0026 -0.0056 0.0024 0.0033
|
|||
|
2 C :s 0.0042 0.0387 0.6975 0.4359 0.5769 -0.1200 0.3039
|
|||
|
3 C :s -0.0029 0.0003 -0.0338 -0.0030 -0.0349 -0.4705 1.0638
|
|||
|
4 C :s -0.0062 -0.0230 -0.2497 -0.0653 0.1355 4.4628 5.9084
|
|||
|
5 C :s -0.0017 -0.0133 -0.1811 -0.1617 0.3011 5.4164 -4.0520
|
|||
|
6 C :pz 0.0024 0.0407 0.6613 0.4801 -0.7467 0.0849 -0.2305
|
|||
|
7 C :pz -0.0053 -0.0316 -0.0805 -0.0341 0.0366 0.1205 -0.9927
|
|||
|
8 C :pz 0.0037 0.0009 -0.2500 -0.1400 0.1646 3.2052 6.1082
|
|||
|
9 C :pz -0.0005 -0.0100 -0.1610 -0.1315 0.0969 1.8683 2.0993
|
|||
|
10 C :dxx -0.0003 -0.0038 -0.0094 -0.0076 0.0081 0.0176 -0.0303
|
|||
|
11 C :dyy -0.0003 -0.0038 -0.0094 -0.0076 0.0081 0.0176 -0.0303
|
|||
|
12 C :dzz 0.0003 0.0014 0.0224 0.0166 -0.0082 0.0461 -0.0570
|
|||
|
13 C :dxx 0.0009 0.0050 0.0035 0.0071 -0.0101 -0.2353 0.3321
|
|||
|
14 C :dyy 0.0009 0.0050 0.0035 0.0071 -0.0101 -0.2353 0.3321
|
|||
|
15 C :dzz -0.0028 -0.0135 -0.0317 -0.0259 0.0129 -0.1316 0.6677
|
|||
|
16 C :dxx 0.0005 0.0014 -0.0056 -0.0049 -0.0034 -0.3870 1.4241
|
|||
|
17 C :dyy 0.0005 0.0014 -0.0056 -0.0049 -0.0034 -0.3870 1.4241
|
|||
|
18 C :dzz 0.0007 0.0024 0.0042 0.0042 -0.0129 0.1413 2.3717
|
|||
|
19 C :fxxz 0.0001 0.0002 -0.0005 -0.0018 0.0007 -0.0184 0.0019
|
|||
|
20 C :fyyz 0.0001 0.0002 -0.0005 -0.0018 0.0007 -0.0184 0.0019
|
|||
|
21 C :fzzz 0.0001 0.0009 0.0045 0.0023 -0.0018 -0.0134 0.0225
|
|||
|
22 C :fxxz -0.0008 -0.0026 0.0003 0.0012 -0.0043 -0.1590 -0.4084
|
|||
|
23 C :fyyz -0.0008 -0.0026 0.0003 0.0012 -0.0043 -0.1590 -0.4084
|
|||
|
24 C :fzzz -0.0009 -0.0036 0.0006 0.0005 -0.0024 -0.1045 -0.2665
|
|||
|
25 C :g500 -0.0001 -0.0007 -0.0013 -0.0012 0.0013 0.0055 -0.0112
|
|||
|
26 C :g500 -0.0002 -0.0013 -0.0026 -0.0024 0.0026 0.0110 -0.0224
|
|||
|
27 C :g500 0.0001 0.0001 0.0029 0.0023 -0.0003 0.0171 -0.0355
|
|||
|
28 C :g500 -0.0001 -0.0007 -0.0013 -0.0012 0.0013 0.0055 -0.0112
|
|||
|
29 C :g500 0.0001 0.0001 0.0029 0.0023 -0.0003 0.0171 -0.0355
|
|||
|
30 C :g500 0.0002 0.0009 0.0047 0.0038 -0.0021 0.0130 -0.0113
|
|||
|
31 O :s 1.0022 -0.0032 -0.0122 0.0036 -0.0018 -0.0385 -0.0226
|
|||
|
32 O :s 0.0144 0.0145 0.8743 -0.3648 -0.2138 -0.3346 -0.1779
|
|||
|
33 O :s 0.0006 -0.0055 -0.0225 -0.0219 0.0202 0.4265 -0.0176
|
|||
|
34 O :s 0.0044 0.0240 -0.1221 -0.1414 0.0038 -0.9100 -0.3750
|
|||
|
35 O :s -0.0081 -0.0161 -0.1715 -0.1218 -0.1071 -9.0836 -11.3619
|
|||
|
36 O :pz -0.0112 -0.0142 -0.4299 -0.9326 0.1572 -0.1638 -0.0087
|
|||
|
37 O :pz 0.0047 0.0003 0.0080 -0.0151 0.0083 -0.2496 0.1153
|
|||
|
38 O :pz -0.0015 0.0090 0.1894 0.2794 -0.0942 1.9432 0.0719
|
|||
|
39 O :pz 0.0032 0.0056 0.0954 0.0943 -0.0174 1.2244 2.1422
|
|||
|
40 O :dxx -0.0010 -0.0003 -0.0004 -0.0033 0.0011 0.0148 0.0056
|
|||
|
41 O :dyy -0.0010 -0.0003 -0.0004 -0.0033 0.0011 0.0148 0.0056
|
|||
|
42 O :dzz -0.0002 -0.0003 0.0052 0.0012 -0.0022 0.0101 0.0147
|
|||
|
43 O :dxx -0.0005 -0.0019 -0.0071 -0.0088 0.0056 0.0274 0.0077
|
|||
|
44 O :dyy -0.0005 -0.0019 -0.0071 -0.0088 0.0056 0.0274 0.0077
|
|||
|
45 O :dzz -0.0000 0.0050 0.0091 0.0108 -0.0058 0.0213 -0.0449
|
|||
|
46 O :dxx 0.0002 -0.0004 -0.0023 -0.0212 0.0129 0.3866 0.1963
|
|||
|
47 O :dyy 0.0002 -0.0004 -0.0023 -0.0212 0.0129 0.3866 0.1963
|
|||
|
48 O :dzz 0.0009 -0.0002 -0.0000 -0.0283 0.0108 0.2098 0.4022
|
|||
|
52 O :fxxz 0.0004 -0.0014 -0.0085 -0.0166 0.0053 -0.1363 0.0259
|
|||
|
53 O :fyyz 0.0004 -0.0014 -0.0085 -0.0166 0.0053 -0.1363 0.0259
|
|||
|
54 O :fzzz 0.0002 -0.0018 -0.0111 -0.0180 0.0081 -0.1142 -0.0246
|
|||
|
56 O :g500 -0.0002 0.0001 0.0008 -0.0003 -0.0000 0.0117 0.0019
|
|||
|
60 O :g500 -0.0001 -0.0004 0.0002 -0.0009 0.0001 -0.0011 0.0116
|
|||
|
|
|||
|
Orbital 8 9 10 11 12 13 14
|
|||
|
1 C :s 0.0026 0.0000 -0.0133 0.0023 0.0060 -0.0109 0.0000
|
|||
|
2 C :s -0.0891 0.0000 -0.1447 0.0572 0.5760 -0.0083 0.0000
|
|||
|
3 C :s -1.5610 -0.0000 1.4997 -0.2617 -2.5080 -1.2288 -0.0000
|
|||
|
4 C :s -15.1330 -0.0000 -6.0304 1.9921 -8.3833 -29.6668 -0.0000
|
|||
|
5 C :s 1.4447 -0.0000 -5.6681 1.2251 5.9710 -0.9489 -0.0000
|
|||
|
6 C :pz -0.0360 0.0000 0.0741 0.1495 -0.5337 0.7213 0.0000
|
|||
|
7 C :pz 0.7131 -0.0000 -0.7307 -2.3828 2.9961 2.8170 -0.0000
|
|||
|
8 C :pz -13.2158 0.0000 -2.8049 3.2875 -15.6336 -33.7953 0.0000
|
|||
|
9 C :pz 0.4017 -0.0000 -2.6949 0.7304 -1.4869 -0.9870 0.0000
|
|||
|
10 C :dxx -0.0142 -0.2008 0.0091 0.0171 0.0648 -0.0636 -0.0869
|
|||
|
11 C :dyy -0.0142 0.2008 0.0091 0.0171 0.0648 -0.0636 0.0869
|
|||
|
12 C :dzz -0.0232 0.0000 -0.0874 -0.0475 0.1736 0.0298 0.0000
|
|||
|
13 C :dxx 0.1184 1.0342 0.2916 0.1067 -0.7675 0.4913 0.4307
|
|||
|
14 C :dyy 0.1184 -1.0342 0.2916 0.1067 -0.7675 0.4913 -0.4307
|
|||
|
15 C :dzz -0.6524 -0.0000 -0.0374 -0.5898 -1.8153 -1.5884 -0.0000
|
|||
|
16 C :dxx -1.1525 -0.6570 1.0547 1.5567 -3.0030 -1.3111 -0.4825
|
|||
|
17 C :dyy -1.1525 0.6570 1.0547 1.5567 -3.0030 -1.3111 0.4825
|
|||
|
18 C :dzz -2.3144 0.0000 -1.1257 -0.1864 -5.1658 -4.7652 0.0000
|
|||
|
19 C :fxxz 0.0544 0.0015 0.0183 0.0249 -0.0032 0.1151 -0.0244
|
|||
|
20 C :fyyz 0.0544 -0.0015 0.0183 0.0249 -0.0032 0.1151 0.0244
|
|||
|
21 C :fzzz 0.0218 -0.0000 -0.0164 -0.0344 -0.0591 0.0357 -0.0000
|
|||
|
22 C :fxxz 0.7968 -0.0330 0.0306 -0.5196 1.1026 2.1557 -0.1154
|
|||
|
23 C :fyyz 0.7968 0.0330 0.0306 -0.5196 1.1026 2.1557 0.1154
|
|||
|
24 C :fzzz 0.6974 -0.0000 -0.2647 -0.7366 0.7672 1.7698 -0.0000
|
|||
|
25 C :g500 -0.0105 -0.0966 0.0047 -0.0005 0.0203 -0.0261 -0.0434
|
|||
|
26 C :g500 -0.0209 -0.0000 0.0094 -0.0011 0.0406 -0.0522 -0.0000
|
|||
|
27 C :g500 0.0056 -0.1001 0.0014 0.0451 0.0935 0.0326 -0.0778
|
|||
|
28 C :g500 -0.0105 0.0966 0.0047 -0.0005 0.0203 -0.0261 0.0434
|
|||
|
29 C :g500 0.0056 0.1001 0.0014 0.0451 0.0935 0.0326 0.0778
|
|||
|
30 C :g500 0.0100 0.0000 -0.0247 0.0185 0.0411 0.0346 0.0000
|
|||
|
31 O :s -0.0107 0.0000 0.0629 -0.1100 0.0217 0.0049 0.0000
|
|||
|
32 O :s -0.0323 0.0000 -0.1018 -0.2093 0.0377 0.0341 0.0000
|
|||
|
33 O :s 0.1730 0.0000 -0.3598 2.0610 0.4572 0.4569 0.0000
|
|||
|
34 O :s 3.8300 0.0000 2.3802 7.3527 0.9205 9.3968 0.0000
|
|||
|
35 O :s 15.5444 -0.0000 11.5230 -20.4394 21.3607 31.9889 -0.0000
|
|||
|
36 O :pz 0.2148 -0.0000 -0.0514 0.1381 -0.0010 -0.4738 -0.0000
|
|||
|
37 O :pz 0.2532 0.0000 0.4243 0.2912 -0.3865 0.5477 0.0000
|
|||
|
38 O :pz -3.7632 -0.0000 -3.2210 -2.9275 0.6693 -7.8558 -0.0000
|
|||
|
39 O :pz -6.1299 0.0000 0.8681 4.5015 -3.7140 -6.9181 0.0000
|
|||
|
40 O :dxx 0.0028 -0.0021 -0.0235 0.0473 -0.0011 -0.0054 0.0405
|
|||
|
41 O :dyy 0.0028 0.0021 -0.0235 0.0473 -0.0011 -0.0054 -0.0405
|
|||
|
42 O :dzz 0.0050 0.0000 -0.0333 0.0351 -0.0293 0.0034 -0.0000
|
|||
|
43 O :dxx 0.0150 -0.0111 -0.0392 0.1187 0.0091 0.0075 -0.1027
|
|||
|
44 O :dyy 0.0150 0.0111 -0.0392 0.1187 0.0091 0.0075 0.1027
|
|||
|
45 O :dzz 0.0660 0.0000 0.0935 0.4090 0.1426 0.2340 0.0000
|
|||
|
46 O :dxx 0.1417 0.0117 -0.3858 2.2513 -0.0878 0.4385 0.7645
|
|||
|
47 O :dyy 0.1417 -0.0117 -0.3858 2.2513 -0.0878 0.4385 -0.7645
|
|||
|
48 O :dzz 0.7863 0.0000 -0.7338 2.1407 -0.7995 1.1325 0.0000
|
|||
|
49 O :fxxz 0.0032 0.0019 0.0150 0.0076 -0.0085 0.0133 0.0005
|
|||
|
50 O :fyyz 0.0032 -0.0019 0.0150 0.0076 -0.0085 0.0133 -0.0005
|
|||
|
51 O :fzzz -0.0022 -0.0000 0.0015 -0.0143 0.0053 -0.0036 -0.0000
|
|||
|
52 O :fxxz 0.1718 -0.0078 0.2671 0.2245 -0.1304 0.3677 -0.0953
|
|||
|
53 O :fyyz 0.1718 0.0078 0.2671 0.2245 -0.1304 0.3677 0.0953
|
|||
|
54 O :fzzz 0.1214 0.0000 0.2869 0.1841 0.0315 0.3551 0.0000
|
|||
|
55 O :g500 -0.0008 0.0002 -0.0067 0.0190 0.0024 -0.0016 0.0081
|
|||
|
56 O :g500 -0.0015 0.0000 -0.0135 0.0380 0.0048 -0.0032 0.0000
|
|||
|
57 O :g500 0.0029 -0.0010 -0.0217 0.0232 -0.0045 -0.0022 0.0210
|
|||
|
58 O :g500 -0.0008 -0.0002 -0.0067 0.0190 0.0024 -0.0016 -0.0081
|
|||
|
59 O :g500 0.0029 0.0010 -0.0217 0.0232 -0.0045 -0.0022 -0.0210
|
|||
|
60 O :g500 0.0081 0.0000 -0.0101 0.0121 -0.0292 0.0048 0.0000
|
|||
|
|
|||
|
Orbital 15
|
|||
|
1 C :s -0.0870
|
|||
|
2 C :s -0.6408
|
|||
|
3 C :s 6.1828
|
|||
|
4 C :s -8.6113
|
|||
|
5 C :s -1.1597
|
|||
|
6 C :pz -0.5133
|
|||
|
7 C :pz 2.4710
|
|||
|
8 C :pz -11.4340
|
|||
|
9 C :pz -1.2236
|
|||
|
10 C :dxx -0.0117
|
|||
|
11 C :dyy -0.0117
|
|||
|
12 C :dzz 0.2529
|
|||
|
13 C :dxx 0.4355
|
|||
|
14 C :dyy 0.4355
|
|||
|
15 C :dzz -1.6307
|
|||
|
16 C :dxx 0.4996
|
|||
|
17 C :dyy 0.4996
|
|||
|
18 C :dzz -2.7710
|
|||
|
21 C :fzzz -0.1134
|
|||
|
22 C :fxxz 0.6151
|
|||
|
23 C :fyyz 0.6151
|
|||
|
24 C :fzzz -0.0693
|
|||
|
27 C :g500 0.1416
|
|||
|
29 C :g500 0.1416
|
|||
|
30 C :g500 0.0788
|
|||
|
31 O :s 0.0103
|
|||
|
32 O :s 0.2603
|
|||
|
33 O :s 1.7140
|
|||
|
34 O :s 4.2376
|
|||
|
35 O :s 5.6063
|
|||
|
36 O :pz -0.1256
|
|||
|
37 O :pz -0.1083
|
|||
|
38 O :pz 1.0116
|
|||
|
39 O :pz 1.8409
|
|||
|
40 O :dxx 0.0263
|
|||
|
41 O :dyy 0.0263
|
|||
|
42 O :dzz -0.0605
|
|||
|
43 O :dxx 0.0750
|
|||
|
44 O :dyy 0.0750
|
|||
|
45 O :dzz 0.4364
|
|||
|
46 O :dxx 1.5797
|
|||
|
47 O :dyy 1.5797
|
|||
|
48 O :dzz -1.8008
|
|||
|
52 O :fxxz -0.0100
|
|||
|
53 O :fyyz -0.0100
|
|||
|
54 O :fzzz 0.3498
|
|||
|
55 O :g500 0.0160
|
|||
|
56 O :g500 0.0320
|
|||
|
58 O :g500 0.0160
|
|||
|
60 O :g500 -0.0497
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 2 (B1 )
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3 4 5 6 7
|
|||
|
1 C :px 0.6448 -0.0966 0.5417 -0.3306 -0.1321 1.2232 -0.0164
|
|||
|
2 C :px -0.0394 -0.6888 -0.8383 0.9436 0.0128 2.7545 3.5370
|
|||
|
3 C :px -0.1443 2.2831 4.8022 -0.3259 -4.2777 -13.0508 -2.5529
|
|||
|
4 C :px -0.1388 -1.8282 -0.4072 2.1950 -0.6395 0.6652 1.5536
|
|||
|
5 C :dxz 0.0360 0.0099 -0.0420 0.0206 -0.3102 0.0303 -0.1082
|
|||
|
6 C :dxz -0.0177 -0.1143 0.3338 0.6671 0.8449 -0.3228 2.4914
|
|||
|
7 C :dxz 0.0233 -0.2305 0.2213 1.5237 -2.9771 -0.5969 2.0143
|
|||
|
8 C :fxxx -0.0009 -0.0155 -0.0218 0.0091 0.0149 0.0649 0.0306
|
|||
|
9 C :fxyy -0.0009 -0.0155 -0.0218 0.0091 0.0149 0.0649 0.0306
|
|||
|
10 C :fxzz 0.0074 -0.0189 -0.0190 0.0395 -0.0585 0.0548 0.1425
|
|||
|
11 C :fxxx -0.0019 -0.2761 -0.4414 0.1926 0.2325 1.3464 0.8148
|
|||
|
12 C :fxyy -0.0019 -0.2761 -0.4414 0.1926 0.2325 1.3464 0.8148
|
|||
|
13 C :fxzz 0.0015 -0.3275 -0.3870 0.4821 -0.1499 1.2529 1.4823
|
|||
|
14 C :g500 0.0049 0.0032 -0.0193 -0.0105 -0.1147 0.0143 -0.0829
|
|||
|
15 C :g500 0.0049 0.0032 -0.0193 -0.0105 -0.1147 0.0143 -0.0829
|
|||
|
16 C :g500 0.0065 0.0006 -0.0190 0.0025 -0.1720 0.0090 -0.0580
|
|||
|
17 O :px 0.8274 0.3067 -0.1706 0.5679 0.4559 -0.0885 -0.4731
|
|||
|
18 O :px -0.0166 0.0812 -0.2625 -0.4938 -1.2073 0.1175 -0.6647
|
|||
|
19 O :px -0.0363 -0.0766 0.7373 0.7788 6.5378 -0.0907 -1.0657
|
|||
|
20 O :px -0.0985 0.7722 -1.7407 -3.8841 2.1376 1.4010 -3.4661
|
|||
|
21 O :dxz -0.0078 -0.0030 -0.0020 0.0192 -0.0129 -0.0228 0.0779
|
|||
|
22 O :dxz -0.0342 -0.0034 -0.0427 -0.0377 -0.0421 -0.0050 -0.0414
|
|||
|
23 O :dxz -0.0228 -0.1867 0.2086 0.9871 -0.7280 -0.3991 3.5191
|
|||
|
24 O :fxxx 0.0002 0.0019 -0.0061 -0.0108 -0.0198 0.0026 -0.0160
|
|||
|
25 O :fxyy 0.0002 0.0019 -0.0061 -0.0108 -0.0198 0.0026 -0.0160
|
|||
|
26 O :fxzz 0.0041 0.0038 -0.0014 -0.0108 -0.0060 0.0019 -0.0273
|
|||
|
27 O :fxxx -0.0008 0.0358 -0.1130 -0.2050 -0.5568 0.0371 -0.2598
|
|||
|
28 O :fxyy -0.0008 0.0358 -0.1130 -0.2050 -0.5568 0.0371 -0.2598
|
|||
|
29 O :fxzz 0.0020 0.0603 -0.1458 -0.3327 -0.4633 0.0953 -0.6844
|
|||
|
30 O :g500 0.0014 -0.0004 0.0034 0.0098 -0.0157 -0.0085 0.0241
|
|||
|
31 O :g500 0.0014 -0.0004 0.0034 0.0098 -0.0157 -0.0085 0.0241
|
|||
|
32 O :g500 0.0001 -0.0038 0.0039 0.0198 -0.0238 -0.0080 0.0672
|
|||
|
|
|||
|
Orbital 8 9 10 11
|
|||
|
1 C :px -0.0000 0.3595 -0.2974 0.8912
|
|||
|
2 C :px 0.0000 -0.6208 1.8616 -2.5820
|
|||
|
3 C :px 0.0000 -0.9524 -1.2971 12.6835
|
|||
|
4 C :px -0.0000 -0.4457 -0.0808 -0.9048
|
|||
|
5 C :dxz 0.0000 -0.6235 0.1960 0.3799
|
|||
|
6 C :dxz -0.0000 2.8461 0.6563 -2.0989
|
|||
|
7 C :dxz -0.0000 -2.2371 0.1811 0.8180
|
|||
|
8 C :fxxx 0.0232 -0.0102 -0.0266 -0.0979
|
|||
|
9 C :fxyy -0.0695 -0.0102 -0.0266 -0.0979
|
|||
|
10 C :fxzz -0.0000 -0.1180 0.2067 -0.0997
|
|||
|
11 C :fxxx -0.2166 -0.0974 0.6145 -1.7140
|
|||
|
12 C :fxyy 0.6497 -0.0974 0.6145 -1.7140
|
|||
|
13 C :fxzz -0.0000 -1.0824 -0.2354 -1.7396
|
|||
|
14 C :g500 -0.0054 -0.2644 0.0060 0.1792
|
|||
|
15 C :g500 0.0163 -0.2644 0.0060 0.1792
|
|||
|
16 C :g500 0.0000 -0.4026 0.0083 0.1716
|
|||
|
17 O :px -0.0000 -0.5460 0.2127 0.0602
|
|||
|
18 O :px 0.0000 -2.5389 3.5188 0.7293
|
|||
|
19 O :px -0.0000 12.4724 -13.2556 -2.3573
|
|||
|
20 O :px 0.0000 0.7675 0.5703 -0.8566
|
|||
|
21 O :dxz -0.0000 -0.0221 0.0472 0.0187
|
|||
|
22 O :dxz 0.0000 -0.2096 0.0038 -0.1596
|
|||
|
23 O :dxz -0.0000 -0.5965 1.9192 0.3697
|
|||
|
24 O :fxxx -0.0009 -0.0442 0.0521 0.0082
|
|||
|
25 O :fxyy 0.0026 -0.0442 0.0521 0.0082
|
|||
|
26 O :fxzz 0.0000 -0.0176 0.0173 0.0237
|
|||
|
27 O :fxxx 0.0020 -1.1649 1.4964 0.3020
|
|||
|
28 O :fxyy -0.0059 -1.1649 1.4964 0.3020
|
|||
|
29 O :fxzz 0.0000 -1.1733 1.1926 0.3044
|
|||
|
30 O :g500 -0.0018 -0.0262 0.0031 0.0116
|
|||
|
31 O :g500 0.0054 -0.0262 0.0031 0.0116
|
|||
|
32 O :g500 -0.0000 -0.0214 0.0583 0.0127
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 3 (B2 )
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3 4 5 6 7
|
|||
|
1 C :py 0.6448 -0.0966 0.5417 -0.3306 0.1321 1.2232 -0.0164
|
|||
|
2 C :py -0.0394 -0.6888 -0.8383 0.9436 -0.0128 2.7545 3.5370
|
|||
|
3 C :py -0.1443 2.2831 4.8022 -0.3259 4.2777 -13.0508 -2.5529
|
|||
|
4 C :py -0.1388 -1.8282 -0.4072 2.1950 0.6395 0.6652 1.5536
|
|||
|
5 C :dyz 0.0360 0.0099 -0.0420 0.0206 0.3102 0.0303 -0.1082
|
|||
|
6 C :dyz -0.0177 -0.1143 0.3338 0.6671 -0.8449 -0.3228 2.4914
|
|||
|
7 C :dyz 0.0233 -0.2305 0.2213 1.5237 2.9771 -0.5969 2.0143
|
|||
|
8 C :fxxy -0.0009 -0.0155 -0.0218 0.0091 -0.0149 0.0649 0.0306
|
|||
|
9 C :fyyy -0.0009 -0.0155 -0.0218 0.0091 -0.0149 0.0649 0.0306
|
|||
|
10 C :fyzz 0.0074 -0.0189 -0.0190 0.0395 0.0585 0.0548 0.1425
|
|||
|
11 C :fxxy -0.0019 -0.2761 -0.4414 0.1926 -0.2325 1.3464 0.8148
|
|||
|
12 C :fyyy -0.0019 -0.2761 -0.4414 0.1926 -0.2325 1.3464 0.8148
|
|||
|
13 C :fyzz 0.0015 -0.3275 -0.3870 0.4821 0.1499 1.2529 1.4823
|
|||
|
14 C :g500 0.0049 0.0032 -0.0193 -0.0105 0.1147 0.0143 -0.0829
|
|||
|
15 C :g500 0.0049 0.0032 -0.0193 -0.0105 0.1147 0.0143 -0.0829
|
|||
|
16 C :g500 0.0065 0.0006 -0.0190 0.0025 0.1720 0.0090 -0.0580
|
|||
|
17 O :py 0.8274 0.3067 -0.1706 0.5679 -0.4559 -0.0885 -0.4731
|
|||
|
18 O :py -0.0166 0.0812 -0.2625 -0.4938 1.2073 0.1175 -0.6647
|
|||
|
19 O :py -0.0363 -0.0766 0.7373 0.7788 -6.5378 -0.0907 -1.0657
|
|||
|
20 O :py -0.0985 0.7722 -1.7407 -3.8841 -2.1376 1.4010 -3.4661
|
|||
|
21 O :dyz -0.0078 -0.0030 -0.0020 0.0192 0.0129 -0.0228 0.0779
|
|||
|
22 O :dyz -0.0342 -0.0034 -0.0427 -0.0377 0.0421 -0.0050 -0.0414
|
|||
|
23 O :dyz -0.0228 -0.1867 0.2086 0.9871 0.7280 -0.3991 3.5191
|
|||
|
24 O :fxxy 0.0002 0.0019 -0.0061 -0.0108 0.0198 0.0026 -0.0160
|
|||
|
25 O :fyyy 0.0002 0.0019 -0.0061 -0.0108 0.0198 0.0026 -0.0160
|
|||
|
26 O :fyzz 0.0041 0.0038 -0.0014 -0.0108 0.0060 0.0019 -0.0273
|
|||
|
27 O :fxxy -0.0008 0.0358 -0.1130 -0.2050 0.5568 0.0371 -0.2598
|
|||
|
28 O :fyyy -0.0008 0.0358 -0.1130 -0.2050 0.5568 0.0371 -0.2598
|
|||
|
29 O :fyzz 0.0020 0.0603 -0.1458 -0.3327 0.4633 0.0953 -0.6844
|
|||
|
30 O :g500 0.0014 -0.0004 0.0034 0.0098 0.0157 -0.0085 0.0241
|
|||
|
31 O :g500 0.0014 -0.0004 0.0034 0.0098 0.0157 -0.0085 0.0241
|
|||
|
32 O :g500 0.0001 -0.0038 0.0039 0.0198 0.0238 -0.0080 0.0672
|
|||
|
|
|||
|
Orbital 8 9 10 11
|
|||
|
1 C :py -0.0000 0.3595 -0.2974 0.8912
|
|||
|
2 C :py -0.0000 -0.6208 1.8616 -2.5820
|
|||
|
3 C :py 0.0000 -0.9524 -1.2971 12.6835
|
|||
|
4 C :py 0.0000 -0.4457 -0.0808 -0.9048
|
|||
|
5 C :dyz 0.0000 -0.6235 0.1960 0.3799
|
|||
|
6 C :dyz -0.0000 2.8461 0.6563 -2.0989
|
|||
|
7 C :dyz 0.0000 -2.2371 0.1811 0.8180
|
|||
|
8 C :fxxy -0.0695 -0.0102 -0.0266 -0.0979
|
|||
|
9 C :fyyy 0.0232 -0.0102 -0.0266 -0.0979
|
|||
|
10 C :fyzz -0.0000 -0.1180 0.2067 -0.0997
|
|||
|
11 C :fxxy 0.6497 -0.0974 0.6145 -1.7140
|
|||
|
12 C :fyyy -0.2166 -0.0974 0.6145 -1.7140
|
|||
|
13 C :fyzz -0.0000 -1.0824 -0.2354 -1.7396
|
|||
|
14 C :g500 0.0163 -0.2644 0.0060 0.1792
|
|||
|
15 C :g500 -0.0054 -0.2644 0.0060 0.1792
|
|||
|
16 C :g500 0.0000 -0.4026 0.0083 0.1716
|
|||
|
17 O :py 0.0000 -0.5460 0.2127 0.0602
|
|||
|
18 O :py -0.0000 -2.5389 3.5188 0.7293
|
|||
|
19 O :py 0.0000 12.4724 -13.2556 -2.3573
|
|||
|
20 O :py -0.0000 0.7675 0.5703 -0.8566
|
|||
|
21 O :dyz 0.0000 -0.0221 0.0472 0.0187
|
|||
|
22 O :dyz 0.0000 -0.2096 0.0038 -0.1596
|
|||
|
23 O :dyz 0.0000 -0.5965 1.9192 0.3697
|
|||
|
24 O :fxxy 0.0026 -0.0442 0.0521 0.0082
|
|||
|
25 O :fyyy -0.0009 -0.0442 0.0521 0.0082
|
|||
|
26 O :fyzz 0.0000 -0.0176 0.0173 0.0237
|
|||
|
27 O :fxxy -0.0059 -1.1649 1.4964 0.3020
|
|||
|
28 O :fyyy 0.0020 -1.1649 1.4964 0.3020
|
|||
|
29 O :fyzz -0.0000 -1.1733 1.1926 0.3044
|
|||
|
30 O :g500 0.0054 -0.0262 0.0031 0.0116
|
|||
|
31 O :g500 -0.0018 -0.0262 0.0031 0.0116
|
|||
|
32 O :g500 -0.0000 -0.0214 0.0583 0.0127
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 4 (A2 )
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3 4 5 6 7
|
|||
|
1 C :dxy 0.4016 -0.1737 1.1565 0.3148 -2.4406 1.1187 0.3631
|
|||
|
2 C :dxy -2.0685 0.8614 -7.0177 -2.5477 11.1427 -6.1852 0.0084
|
|||
|
3 C :dxy 1.3141 -0.9650 0.9715 -0.5075 -1.0720 -0.0309 0.3511
|
|||
|
4 C :fxyz -0.0030 -0.0488 -0.0533 -0.0373 -0.0954 -0.3349 0.0889
|
|||
|
5 C :fxyz 0.0661 -0.2309 0.0902 -2.0476 0.0949 -0.7708 1.2956
|
|||
|
6 C :g500 0.1931 -0.0867 0.5992 0.1799 -1.1661 0.5924 0.1635
|
|||
|
7 C :g500 0.1931 -0.0867 0.5992 0.1799 -1.1661 0.5924 0.1635
|
|||
|
8 C :g500 0.2003 -0.1556 0.5831 -0.0315 -1.2470 0.2614 0.3317
|
|||
|
9 O :dxy 0.0041 0.0810 0.0200 0.0182 -0.0028 0.0282 -0.0678
|
|||
|
10 O :dxy 0.0221 -0.2053 -0.1303 -0.0468 -0.3726 -0.7676 -0.2391
|
|||
|
11 O :dxy -0.0233 1.5290 0.4866 2.1343 0.2461 1.8232 -1.3865
|
|||
|
12 O :fxyz -0.0038 0.0010 -0.0040 0.0196 0.0213 0.0158 -0.0796
|
|||
|
13 O :fxyz 0.0156 -0.1906 -0.0143 -0.5592 -0.1565 -1.1927 1.8079
|
|||
|
14 O :g500 -0.0004 0.0162 0.0032 0.0137 -0.0042 -0.0040 -0.0515
|
|||
|
15 O :g500 -0.0004 0.0162 0.0032 0.0137 -0.0042 -0.0040 -0.0515
|
|||
|
16 O :g500 0.0020 0.0421 0.0260 0.0681 -0.0052 0.1124 -0.1000
|
|||
|
|
|||
|
Orbital 8 9 10
|
|||
|
1 C :dxy -0.0000 0.0968 0.3184
|
|||
|
2 C :dxy 0.0000 -1.3835 -7.7888
|
|||
|
3 C :dxy -0.0000 -0.2629 0.3432
|
|||
|
4 C :fxyz -0.0000 0.2614 -0.6312
|
|||
|
5 C :fxyz 0.0000 -1.2820 -0.4314
|
|||
|
6 C :g500 -0.2872 0.1811 0.8989
|
|||
|
7 C :g500 0.2872 0.1811 0.8989
|
|||
|
8 C :g500 -0.0000 -0.8855 0.4575
|
|||
|
9 O :dxy -0.0000 0.1194 0.1174
|
|||
|
10 O :dxy 0.0000 0.1095 -0.0061
|
|||
|
11 O :dxy -0.0000 1.1439 0.6089
|
|||
|
12 O :fxyz 0.0000 -0.0841 0.0580
|
|||
|
13 O :fxyz 0.0000 -0.6719 -0.7265
|
|||
|
14 O :g500 -0.0075 0.0778 0.0766
|
|||
|
15 O :g500 0.0075 0.0778 0.0766
|
|||
|
16 O :g500 -0.0000 0.2098 0.0607
|
|||
|
|
|||
|
Total CPU time used in SIRIUS : 2.64 seconds
|
|||
|
Total wall time used in SIRIUS : 0.96 seconds
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Wed Jan 22 13:58:36 2020
|
|||
|
Host name : nazare053.cluster
|
|||
|
|
|||
|
NOTE: 1 informational messages have been issued.
|
|||
|
Check output, result, and error files for "INFO".
|
|||
|
|
|||
|
NOTE: 1 warnings have been issued.
|
|||
|
Check output, result, and error files for "WARNING".
|
|||
|
|
|||
|
|
|||
|
.---------------------------------------.
|
|||
|
| 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 : -112.6467106507249412
|
|||
|
Iter. 1: Coupled cluster CC2 energy : -112.6466539773159212
|
|||
|
Iter. 2: Coupled cluster CC2 energy : -112.6486411030011823
|
|||
|
Iter. 3: Coupled cluster CC2 energy : -112.6488601674383716
|
|||
|
Iter. 4: Coupled cluster CC2 energy : -112.6488047340958047
|
|||
|
Iter. 5: Coupled cluster CC2 energy : -112.6488048365089725
|
|||
|
Iter. 6: Coupled cluster CC2 energy : -112.6488062513927844
|
|||
|
Iter. 7: Coupled cluster CC2 energy : -112.6488062531978755
|
|||
|
|
|||
|
CC2 energy converged to within 0.10D-07 is -112.648806253198
|
|||
|
Final 2-norm of the CC vector function: 9.79150026D-06
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+-------------------------------------------------------+
|
|||
|
! Final results from the Coupled Cluster energy program !
|
|||
|
+-------------------------------------------------------+
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -112.2256471792
|
|||
|
|
|||
|
Total MP2 energy: -112.6467106507
|
|||
|
|
|||
|
Total CC2 energy: -112.6488062532
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+--------------------------------------------+
|
|||
|
! 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 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.221
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.222
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.223
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 1
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.4483194133 12.1993918031
|
|||
|
2 0.4934681625 13.4279517661
|
|||
|
3 0.6333777975 17.2350865984
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -112.200486839935891
|
|||
|
@@ 1 2 -112.155338090663406
|
|||
|
@@ 1 3 -112.015428455676513
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.1994 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.5460 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.4540 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.2870
|
|||
|
|
|||
|
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 | | 0.972191 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | -0.063523 |
|
|||
|
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | 0.073937 |
|
|||
|
| 1 1 1 1 | 7 1 5 5 | 227 221 | 25872 | 0.051262 |
|
|||
|
| 2 1 2 1 | 2 1 1 5 | 277 221 | 38447 | 0.062133 |
|
|||
|
| 3 1 3 1 | 2 1 1 5 | 308 221 | 47499 | 0.062133 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9823
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196516
|
|||
|
|
|||
|
Printed all double excitations greater than 0.037170
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.4280 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.4683 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.5317 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.2048
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 2 5 | 222 | | 0.972593 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.044050 |
|
|||
|
| 1 1 1 1 | 2 2 5 5 | 222 222 | 24753 | 0.087091 |
|
|||
|
| 1 1 1 1 | 7 2 5 5 | 227 222 | 25873 | 0.047106 |
|
|||
|
| 2 1 2 1 | 2 2 1 5 | 277 222 | 38448 | 0.039574 |
|
|||
|
| 3 1 3 1 | 2 2 1 5 | 308 222 | 47500 | 0.039574 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9802
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197452
|
|||
|
|
|||
|
Printed all double excitations greater than 0.031823
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.2351 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.2631 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.7369 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.0755
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 3 5 | 223 | | 0.962505 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 3 1 5 5 | 223 221 | 24974 | -0.053733 |
|
|||
|
| 1 1 1 1 | 3 2 5 5 | 223 222 | 24975 | 0.084567 |
|
|||
|
| 1 1 1 1 | 7 3 5 5 | 227 223 | 25874 | 0.059270 |
|
|||
|
| 2 1 2 1 | 2 3 1 5 | 277 223 | 38449 | 0.062728 |
|
|||
|
| 3 1 3 1 | 2 3 1 5 | 308 223 | 47501 | 0.062728 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9736
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196228
|
|||
|
|
|||
|
Printed all double excitations greater than 0.038662
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 1
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 237153
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.221
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.222
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.223
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 1
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.4182096468 11.3800633783
|
|||
|
2 0.4564188385 12.4197883745
|
|||
|
3 0.6176578847 16.8073260113
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -112.230596606437743
|
|||
|
@@ 1 2 -112.192387414717885
|
|||
|
@@ 1 3 -112.031148368482050
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.3801 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.3153 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1731 % / 0.5116 %
|
|||
|
|
|||
|
||T1||/||T2|| : 12.0440
|
|||
|
|
|||
|
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 | | 0.821818 |
|
|||
|
| 1 1 | 2 5 | 222 | | -0.532357 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.019256 |
|
|||
|
| 1 1 1 1 | 7 1 5 5 | 227 221 | (-) 25872 | 0.021772 |
|
|||
|
| 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | 0.023616 |
|
|||
|
| 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | 0.023616 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9802
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199314
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.016549
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.4198 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1982 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1724 % / 0.6294 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.1230
|
|||
|
|
|||
|
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 | | 0.524967 |
|
|||
|
| 1 1 | 2 5 | 222 | | 0.813185 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.041436 |
|
|||
|
| 1 1 1 1 | 7 2 5 5 | 227 222 | (-) 25873 | 0.023736 |
|
|||
|
| 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | 0.018684 |
|
|||
|
| 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | 0.018684 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9695
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199197
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.017909
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.8073 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8972 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2844 % / 0.8183 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.4700
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 3 5 | 223 | | 0.932759 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | 0.029643 |
|
|||
|
| 1 1 1 1 | 3 2 5 5 | 223 222 | (-) 24975 | -0.032192 |
|
|||
|
| 1 1 1 1 | 7 3 5 5 | 227 223 | (-) 25874 | 0.022562 |
|
|||
|
| 2 1 2 1 | 2 3 1 5 | 277 223 | (+) 38449 | 0.022709 |
|
|||
|
| 2 1 2 1 | 2 3 1 5 | 277 223 | (-) 38449 | 0.029301 |
|
|||
|
| 3 1 3 1 | 2 3 1 5 | 308 223 | (+) 47501 | 0.022709 |
|
|||
|
| 3 1 3 1 | 2 3 1 5 | 308 223 | (-) 47501 | 0.029301 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9355
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198894
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021003
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 108480
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.125
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.126
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 94
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 2
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.4199242754 11.4267207982
|
|||
|
2 0.5384290021 14.6513984447
|
|||
|
3 0.6529819303 17.7685421877
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -112.228881977755151
|
|||
|
@@ 2 2 -112.110377251141358
|
|||
|
@@ 2 3 -111.995824322893881
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.4267 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.5024 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.4976 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.2527
|
|||
|
|
|||
|
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 | | 0.950342 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 29 22 1 4 | 29 187 | 42065 | 0.046206 |
|
|||
|
| 2 1 1 1 | 29 22 2 4 | 60 187 | 42096 | 0.044968 |
|
|||
|
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.064245 |
|
|||
|
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.085093 |
|
|||
|
| 1 1 2 1 | 50 21 1 4 | 205 186 | 42015 | 0.056256 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9601
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196471
|
|||
|
|
|||
|
Printed all double excitations greater than 0.037404
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.6514 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.3076 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.6924 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.0118
|
|||
|
|
|||
|
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 | | 0.208958 |
|
|||
|
| 2 1 | 2 5 | 126 | | 0.936347 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 22 23 3 4 | 84 188 | 42346 | -0.033195 |
|
|||
|
| 2 1 1 1 | 16 23 5 4 | 140 188 | 42402 | 0.055835 |
|
|||
|
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.037396 |
|
|||
|
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.043923 |
|
|||
|
| 1 1 2 1 | 16 23 1 4 | 171 188 | 42433 | 0.042295 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9642
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197289
|
|||
|
|
|||
|
Printed all double excitations greater than 0.032817
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.7685 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.3788 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.6212 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.5431
|
|||
|
|
|||
|
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 | | 0.881847 |
|
|||
|
| 2 1 | 2 4 | 95 | | -0.329702 |
|
|||
|
| 2 1 | 3 4 | 96 | | 0.213863 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 31 30 3 3 | 93 140 | 31507 | 0.050815 |
|
|||
|
| 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.056057 |
|
|||
|
| 2 1 1 1 | 10 31 1 3 | 10 141 | 31650 | 0.057083 |
|
|||
|
| 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | 0.065819 |
|
|||
|
| 1 1 2 1 | 50 30 1 3 | 205 140 | 31619 | 0.059150 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9741
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195324
|
|||
|
|
|||
|
Printed all double excitations greater than 0.042994
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 216734
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.125
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.126
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 94
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 2
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.3508045532 9.5458774803
|
|||
|
2 0.4970855624 13.5263862229
|
|||
|
3 0.6225527113 16.9405210189
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -112.298001699977391
|
|||
|
@@ 2 2 -112.151720690827872
|
|||
|
@@ 2 3 -112.026253541869352
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.5459 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4494 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1206 % / 0.4300 %
|
|||
|
|
|||
|
||T1||/||T2|| : 13.4391
|
|||
|
|
|||
|
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 | | 0.806860 |
|
|||
|
| 2 1 | 2 5 | 126 | | -0.517786 |
|
|||
|
| 2 1 | 3 5 | 127 | | 0.260383 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | -0.017060 |
|
|||
|
| 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.015860 |
|
|||
|
| 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | -0.022659 |
|
|||
|
| 1 1 2 1 | 50 21 1 4 | 205 186 | (-) 42015 | -0.017348 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9941
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199449
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.014841
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.5264 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1867 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1813 % / 0.6320 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.0437
|
|||
|
|
|||
|
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 | | 0.558089 |
|
|||
|
| 2 1 | 2 5 | 126 | | 0.791903 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | -0.020945 |
|
|||
|
| 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.022168 |
|
|||
|
| 2 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | -0.023717 |
|
|||
|
| 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | -0.022751 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9698
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199185
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018036
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.9405 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.5850 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.4280 % / 0.9870 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.3468
|
|||
|
|
|||
|
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 | | 0.807525 |
|
|||
|
| 2 1 | 2 4 | 95 | | -0.490698 |
|
|||
|
| 2 1 | 3 4 | 96 | | 0.256278 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.024391 |
|
|||
|
| 2 1 1 1 | 10 31 1 3 | 10 141 | (-) 31650 | -0.025051 |
|
|||
|
| 1 1 2 1 | 50 30 1 3 | 205 140 | (-) 31619 | -0.024424 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9800
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198580
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.023791
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 108480
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.125
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.126
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 94
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 3
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.4199242754 11.4267207982
|
|||
|
2 0.5384290021 14.6513984447
|
|||
|
3 0.6529819303 17.7685421877
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -112.228881977755165
|
|||
|
@@ 3 2 -112.110377251141330
|
|||
|
@@ 3 3 -111.995824322893867
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.4267 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.5024 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.4976 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.2527
|
|||
|
|
|||
|
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 | | 0.950342 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 29 22 1 4 | 29 187 | 42065 | 0.044968 |
|
|||
|
| 3 1 1 1 | 29 22 2 4 | 60 187 | 42096 | 0.046206 |
|
|||
|
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.064245 |
|
|||
|
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.085093 |
|
|||
|
| 1 1 3 1 | 34 21 1 4 | 205 186 | 42015 | 0.056256 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9601
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196471
|
|||
|
|
|||
|
Printed all double excitations greater than 0.037404
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.6514 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.3076 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.6924 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.0118
|
|||
|
|
|||
|
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 | | 0.208958 |
|
|||
|
| 3 1 | 2 5 | 126 | | 0.936347 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 22 23 3 4 | 84 188 | 42346 | -0.033195 |
|
|||
|
| 3 1 1 1 | 16 23 5 4 | 140 188 | 42402 | 0.042295 |
|
|||
|
| 4 1 2 1 | 16 23 1 4 | 171 188 | 42433 | 0.055835 |
|
|||
|
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.037396 |
|
|||
|
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.043923 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9642
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197289
|
|||
|
|
|||
|
Printed all double excitations greater than 0.032817
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.7685 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.3788 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.6212 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.5431
|
|||
|
|
|||
|
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 | | 0.881847 |
|
|||
|
| 3 1 | 2 4 | 95 | | -0.329702 |
|
|||
|
| 3 1 | 3 4 | 96 | | 0.213863 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 31 30 3 3 | 93 140 | 31507 | 0.050815 |
|
|||
|
| 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.065819 |
|
|||
|
| 3 1 1 1 | 10 31 1 3 | 10 141 | 31650 | 0.059150 |
|
|||
|
| 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | 0.056057 |
|
|||
|
| 1 1 3 1 | 34 30 1 3 | 205 140 | 31619 | 0.057083 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9741
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195324
|
|||
|
|
|||
|
Printed all double excitations greater than 0.042994
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 216734
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.125
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.126
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 94
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 3
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.3508045532 9.5458774803
|
|||
|
2 0.4970855624 13.5263862229
|
|||
|
3 0.6225527113 16.9405210189
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -112.298001699977377
|
|||
|
@@ 3 2 -112.151720690827915
|
|||
|
@@ 3 3 -112.026253541869323
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.5459 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4494 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1206 % / 0.4300 %
|
|||
|
|
|||
|
||T1||/||T2|| : 13.4391
|
|||
|
|
|||
|
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 | | 0.806860 |
|
|||
|
| 3 1 | 2 5 | 126 | | -0.517786 |
|
|||
|
| 3 1 | 3 5 | 127 | | 0.260383 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | -0.017060 |
|
|||
|
| 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.015860 |
|
|||
|
| 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | -0.022659 |
|
|||
|
| 1 1 3 1 | 34 21 1 4 | 205 186 | (-) 42015 | -0.017348 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9941
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199449
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.014841
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.5264 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1867 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1813 % / 0.6320 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.0437
|
|||
|
|
|||
|
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 | | 0.558089 |
|
|||
|
| 3 1 | 2 5 | 126 | | 0.791903 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | -0.020945 |
|
|||
|
| 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.022168 |
|
|||
|
| 3 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | -0.023717 |
|
|||
|
| 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | -0.022751 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9698
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199185
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018036
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.9405 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.5850 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.4280 % / 0.9870 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.3468
|
|||
|
|
|||
|
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 | | 0.807525 |
|
|||
|
| 3 1 | 2 4 | 95 | | -0.490698 |
|
|||
|
| 3 1 | 3 4 | 96 | | 0.256278 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 10 31 1 3 | 10 141 | (-) 31650 | -0.024424 |
|
|||
|
| 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | -0.024391 |
|
|||
|
| 1 1 3 1 | 34 30 1 3 | 205 140 | (-) 31619 | -0.025051 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9800
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198580
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.023791
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 99072
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 81
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.112
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 65
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 4
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.6959769094 18.9384950826
|
|||
|
2 0.7010275044 19.0759287652
|
|||
|
3 0.7321059726 19.9216169036
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -111.952829343810706
|
|||
|
@@ 4 2 -111.947778748754629
|
|||
|
@@ 4 3 -111.916700280569245
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.9385 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.0928 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.9072 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.7791
|
|||
|
|
|||
|
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 | | 0.581142 |
|
|||
|
| 2 3 | 2 1 | 113 | | -0.329746 |
|
|||
|
| 3 2 | 1 1 | 81 | | -0.581142 |
|
|||
|
| 3 2 | 2 1 | 82 | | 0.329746 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 2 1 4 3 | 95 63 | 14107 | -0.008077 |
|
|||
|
| 3 2 1 1 | 1 2 3 4 | 63 95 | 21307 | 0.008077 |
|
|||
|
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.010433 |
|
|||
|
| 3 2 1 1 | 3 1 5 5 | 127 125 | 28151 | 0.007823 |
|
|||
|
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.010433 |
|
|||
|
| 3 2 1 1 | 1 3 5 5 | 125 127 | 28601 | -0.007823 |
|
|||
|
| 4 2 2 1 | 4 1 1 3 | 159 63 | 14171 | 0.007432 |
|
|||
|
| 4 2 2 1 | 9 1 1 3 | 164 63 | 14176 | -0.010269 |
|
|||
|
| 4 2 2 1 | 2 1 1 5 | 157 125 | 28181 | -0.007526 |
|
|||
|
| 4 2 2 1 | 4 1 1 5 | 159 125 | 28183 | 0.013843 |
|
|||
|
| 4 2 2 1 | 4 2 1 5 | 159 126 | 28409 | -0.010719 |
|
|||
|
| 4 2 2 1 | 11 2 1 5 | 166 126 | 28416 | 0.007378 |
|
|||
|
| 4 2 2 1 | 4 3 1 5 | 159 127 | 28635 | 0.007680 |
|
|||
|
| 1 2 3 1 | 40 1 1 3 | 211 63 | 14223 | -0.007432 |
|
|||
|
| 1 2 3 1 | 41 1 1 3 | 212 63 | 14224 | -0.010269 |
|
|||
|
| 1 2 3 1 | 40 1 1 5 | 211 125 | 28235 | -0.013843 |
|
|||
|
| 1 2 3 1 | 40 2 1 5 | 211 126 | 28461 | 0.010719 |
|
|||
|
| 1 2 3 1 | 42 2 1 5 | 213 126 | 28463 | -0.007378 |
|
|||
|
| 1 2 3 1 | 40 3 1 5 | 211 127 | 28687 | -0.007680 |
|
|||
|
| 3 1 1 2 | 1 1 3 1 | 63 156 | 35093 | 0.007432 |
|
|||
|
| 3 1 1 2 | 1 1 5 1 | 125 156 | 35155 | 0.013843 |
|
|||
|
| 3 1 1 2 | 2 1 5 1 | 126 156 | 35156 | -0.010719 |
|
|||
|
| 3 1 1 2 | 3 1 5 1 | 127 156 | 35157 | 0.007680 |
|
|||
|
| 3 1 1 2 | 1 2 3 1 | 63 157 | 35319 | 0.010269 |
|
|||
|
| 3 1 1 2 | 2 3 5 1 | 126 158 | 35608 | 0.007378 |
|
|||
|
| 3 1 1 2 | 1 18 5 1 | 125 173 | 38997 | 0.007526 |
|
|||
|
| 3 1 1 2 | 1 20 3 1 | 63 175 | 39387 | 0.007432 |
|
|||
|
| 3 1 1 2 | 1 20 5 1 | 125 175 | 39449 | 0.013843 |
|
|||
|
| 3 1 1 2 | 2 20 5 1 | 126 175 | 39450 | -0.010719 |
|
|||
|
| 3 1 1 2 | 3 20 5 1 | 127 175 | 39451 | 0.007680 |
|
|||
|
| 3 1 1 2 | 1 25 3 1 | 63 180 | 40517 | -0.010269 |
|
|||
|
| 3 1 1 2 | 2 27 5 1 | 126 182 | 41032 | 0.007378 |
|
|||
|
| 4 1 1 1 | 7 45 1 3 | 7 155 | 72951 | -0.008133 |
|
|||
|
| 4 1 1 1 | 4 27 1 4 | 4 192 | 78202 | -0.018226 |
|
|||
|
| 4 1 1 1 | 6 27 1 4 | 6 192 | 78204 | 0.015408 |
|
|||
|
| 4 1 1 1 | 8 27 1 4 | 8 192 | 78206 | -0.007503 |
|
|||
|
| 4 1 1 1 | 9 27 1 4 | 9 192 | 78207 | 0.009225 |
|
|||
|
| 4 1 1 1 | 11 27 1 4 | 11 192 | 78209 | -0.013548 |
|
|||
|
| 4 1 1 1 | 16 27 1 4 | 16 192 | 78214 | 0.007457 |
|
|||
|
| 4 1 1 1 | 12 27 4 4 | 60 192 | 78258 | -0.023557 |
|
|||
|
| 4 1 1 1 | 13 27 4 4 | 61 192 | 78259 | -0.010323 |
|
|||
|
| 4 1 1 1 | 14 27 4 4 | 62 192 | 78260 | 0.008133 |
|
|||
|
| 4 1 1 1 | 15 27 4 4 | 63 192 | 78261 | -0.010125 |
|
|||
|
| 4 1 1 1 | 1 27 5 4 | 65 192 | 78263 | -0.015897 |
|
|||
|
| 4 1 1 1 | 2 27 5 4 | 66 192 | 78264 | 0.013617 |
|
|||
|
| 4 1 1 1 | 10 27 5 4 | 74 192 | 78272 | -0.007401 |
|
|||
|
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.029299 |
|
|||
|
| 4 1 1 1 | 5 28 1 4 | 5 193 | 78345 | -0.026501 |
|
|||
|
| 4 1 1 1 | 6 28 1 4 | 6 193 | 78346 | 0.009634 |
|
|||
|
| 4 1 1 1 | 8 28 1 4 | 8 193 | 78348 | 0.011260 |
|
|||
|
| 4 1 1 1 | 9 30 2 4 | 25 195 | 78649 | 0.012569 |
|
|||
|
| 4 1 1 1 | 10 30 2 4 | 26 195 | 78650 | -0.008366 |
|
|||
|
| 4 1 1 1 | 11 30 2 4 | 27 195 | 78651 | 0.014717 |
|
|||
|
| 4 1 1 1 | 14 30 2 4 | 30 195 | 78654 | -0.007388 |
|
|||
|
| 4 1 1 1 | 8 30 4 4 | 56 195 | 78680 | 0.010439 |
|
|||
|
| 4 1 1 1 | 9 30 4 4 | 57 195 | 78681 | -0.008366 |
|
|||
|
| 4 1 1 1 | 10 30 4 4 | 58 195 | 78682 | 0.012310 |
|
|||
|
| 4 1 1 1 | 2 45 3 5 | 34 265 | 88598 | -0.008929 |
|
|||
|
| 4 1 1 1 | 1 46 1 5 | 1 266 | 88707 | 0.008133 |
|
|||
|
| 4 1 1 1 | 2 46 1 5 | 2 266 | 88708 | 0.010125 |
|
|||
|
| 4 1 1 1 | 4 46 1 5 | 4 266 | 88710 | 0.015897 |
|
|||
|
| 4 1 1 1 | 5 46 1 5 | 5 266 | 88711 | -0.013617 |
|
|||
|
| 4 1 1 1 | 13 46 1 5 | 13 266 | 88719 | 0.007401 |
|
|||
|
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | 0.029299 |
|
|||
|
| 4 1 1 1 | 7 46 4 5 | 55 266 | 88761 | 0.026501 |
|
|||
|
| 4 1 1 1 | 8 46 4 5 | 56 266 | 88762 | 0.009634 |
|
|||
|
| 4 1 1 1 | 10 46 4 5 | 58 266 | 88764 | -0.011260 |
|
|||
|
| 4 1 1 1 | 10 55 5 5 | 74 275 | 90058 | 0.007285 |
|
|||
|
| 3 1 2 1 | 15 26 1 4 | 95 191 | 78151 | 0.008929 |
|
|||
|
| 3 1 2 1 | 5 45 1 5 | 85 265 | 88649 | 0.018226 |
|
|||
|
| 3 1 2 1 | 7 45 1 5 | 87 265 | 88651 | -0.015408 |
|
|||
|
| 3 1 2 1 | 9 45 1 5 | 89 265 | 88653 | 0.007503 |
|
|||
|
| 3 1 2 1 | 10 45 1 5 | 90 265 | 88654 | -0.009225 |
|
|||
|
| 3 1 2 1 | 12 45 1 5 | 92 265 | 88656 | 0.013548 |
|
|||
|
| 3 1 2 1 | 17 45 1 5 | 97 265 | 88661 | -0.007457 |
|
|||
|
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | 0.029299 |
|
|||
|
| 3 1 2 1 | 6 46 1 5 | 86 266 | 88792 | 0.029089 |
|
|||
|
| 3 1 2 1 | 7 46 1 5 | 87 266 | 88793 | -0.009142 |
|
|||
|
| 3 1 2 1 | 9 46 1 5 | 89 266 | 88795 | -0.013734 |
|
|||
|
| 3 1 2 1 | 26 48 1 5 | 106 268 | 89096 | -0.010439 |
|
|||
|
| 3 1 2 1 | 27 48 1 5 | 107 268 | 89097 | 0.008366 |
|
|||
|
| 3 1 2 1 | 28 48 1 5 | 108 268 | 89098 | -0.012310 |
|
|||
|
| 2 1 3 1 | 7 44 1 3 | 118 154 | 72920 | 0.008133 |
|
|||
|
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.029299 |
|
|||
|
| 2 1 3 1 | 5 27 1 4 | 116 192 | 78314 | -0.029089 |
|
|||
|
| 2 1 3 1 | 6 27 1 4 | 117 192 | 78315 | -0.009142 |
|
|||
|
| 2 1 3 1 | 8 27 1 4 | 119 192 | 78317 | 0.013734 |
|
|||
|
| 2 1 3 1 | 24 36 1 4 | 135 201 | 79611 | -0.007285 |
|
|||
|
| 2 1 3 1 | 30 45 1 5 | 141 265 | 88705 | 0.023557 |
|
|||
|
| 2 1 3 1 | 31 45 1 5 | 142 265 | 88706 | 0.010323 |
|
|||
|
| 2 1 3 1 | 26 48 1 5 | 137 268 | 89127 | -0.012569 |
|
|||
|
| 2 1 3 1 | 27 48 1 5 | 138 268 | 89128 | 0.008366 |
|
|||
|
| 2 1 3 1 | 28 48 1 5 | 139 268 | 89129 | -0.014717 |
|
|||
|
| 2 1 3 1 | 31 48 1 5 | 142 268 | 89132 | 0.007388 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9539
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197071
|
|||
|
|
|||
|
Printed all double excitations greater than 0.006820
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.0759 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.7554 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.2446 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.4608
|
|||
|
|
|||
|
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 | | 0.595461 |
|
|||
|
| 2 3 | 2 1 | 113 | | -0.309224 |
|
|||
|
| 3 2 | 1 1 | 81 | | 0.595461 |
|
|||
|
| 3 2 | 2 1 | 82 | | -0.309224 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 3 3 | 63 63 | 14075 | 0.010008 |
|
|||
|
| 3 2 1 1 | 2 1 4 3 | 95 63 | 14107 | 0.009974 |
|
|||
|
| 3 2 1 1 | 1 1 5 3 | 125 63 | 14137 | -0.007428 |
|
|||
|
| 3 2 1 1 | 2 1 5 3 | 126 63 | 14138 | 0.007377 |
|
|||
|
| 3 2 1 1 | 3 1 5 3 | 127 63 | 14139 | -0.007317 |
|
|||
|
| 3 2 1 1 | 1 1 4 4 | 94 94 | 21112 | 0.011549 |
|
|||
|
| 3 2 1 1 | 2 1 4 4 | 95 94 | 21113 | -0.010822 |
|
|||
|
| 3 2 1 1 | 1 2 3 4 | 63 95 | 21307 | 0.009974 |
|
|||
|
| 3 2 1 1 | 1 2 4 4 | 94 95 | 21338 | -0.010822 |
|
|||
|
| 3 2 1 1 | 2 2 4 4 | 95 95 | 21339 | 0.007713 |
|
|||
|
| 3 2 1 1 | 1 1 3 5 | 63 125 | 28087 | -0.007428 |
|
|||
|
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.022340 |
|
|||
|
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | 0.020548 |
|
|||
|
| 3 2 1 1 | 3 1 5 5 | 127 125 | 28151 | -0.011761 |
|
|||
|
| 3 2 1 1 | 1 2 3 5 | 63 126 | 28313 | 0.007377 |
|
|||
|
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.020548 |
|
|||
|
| 3 2 1 1 | 2 2 5 5 | 126 126 | 28376 | -0.013501 |
|
|||
|
| 3 2 1 1 | 3 2 5 5 | 127 126 | 28377 | 0.007285 |
|
|||
|
| 3 2 1 1 | 1 3 3 5 | 63 127 | 28539 | -0.007317 |
|
|||
|
| 3 2 1 1 | 1 3 5 5 | 125 127 | 28601 | -0.011761 |
|
|||
|
| 3 2 1 1 | 2 3 5 5 | 126 127 | 28602 | 0.007285 |
|
|||
|
| 4 2 2 1 | 4 1 1 3 | 159 63 | 14171 | -0.007563 |
|
|||
|
| 4 2 2 1 | 9 1 1 3 | 164 63 | 14176 | 0.010464 |
|
|||
|
| 4 2 2 1 | 2 1 1 5 | 157 125 | 28181 | 0.008118 |
|
|||
|
| 4 2 2 1 | 4 1 1 5 | 159 125 | 28183 | -0.013782 |
|
|||
|
| 4 2 2 1 | 4 2 1 5 | 159 126 | 28409 | 0.010576 |
|
|||
|
| 4 2 2 1 | 4 3 1 5 | 159 127 | 28635 | -0.007485 |
|
|||
|
| 1 2 3 1 | 41 1 1 3 | 212 63 | 14224 | 0.009035 |
|
|||
|
| 3 1 1 2 | 1 2 3 1 | 63 157 | 35319 | 0.009035 |
|
|||
|
| 3 1 1 2 | 1 18 5 1 | 125 173 | 38997 | 0.008118 |
|
|||
|
| 3 1 1 2 | 1 20 3 1 | 63 175 | 39387 | 0.007563 |
|
|||
|
| 3 1 1 2 | 1 20 5 1 | 125 175 | 39449 | 0.013782 |
|
|||
|
| 3 1 1 2 | 2 20 5 1 | 126 175 | 39450 | -0.010576 |
|
|||
|
| 3 1 1 2 | 3 20 5 1 | 127 175 | 39451 | 0.007485 |
|
|||
|
| 3 1 1 2 | 1 25 3 1 | 63 180 | 40517 | -0.010464 |
|
|||
|
| 4 1 2 2 | 4 20 1 1 | 159 175 | 39483 | 0.009826 |
|
|||
|
| 1 1 3 2 | 40 1 1 1 | 211 156 | 35241 | 0.009121 |
|
|||
|
| 4 1 1 1 | 4 27 1 4 | 4 192 | 78202 | 0.019137 |
|
|||
|
| 4 1 1 1 | 6 27 1 4 | 6 192 | 78204 | -0.016103 |
|
|||
|
| 4 1 1 1 | 8 27 1 4 | 8 192 | 78206 | 0.007913 |
|
|||
|
| 4 1 1 1 | 9 27 1 4 | 9 192 | 78207 | -0.009676 |
|
|||
|
| 4 1 1 1 | 11 27 1 4 | 11 192 | 78209 | 0.014137 |
|
|||
|
| 4 1 1 1 | 16 27 1 4 | 16 192 | 78214 | -0.007821 |
|
|||
|
| 4 1 1 1 | 12 27 4 4 | 60 192 | 78258 | 0.024903 |
|
|||
|
| 4 1 1 1 | 13 27 4 4 | 61 192 | 78259 | 0.010637 |
|
|||
|
| 4 1 1 1 | 14 27 4 4 | 62 192 | 78260 | -0.008320 |
|
|||
|
| 4 1 1 1 | 15 27 4 4 | 63 192 | 78261 | 0.010377 |
|
|||
|
| 4 1 1 1 | 1 27 5 4 | 65 192 | 78263 | 0.016754 |
|
|||
|
| 4 1 1 1 | 2 27 5 4 | 66 192 | 78264 | -0.014123 |
|
|||
|
| 4 1 1 1 | 10 27 5 4 | 74 192 | 78272 | 0.007645 |
|
|||
|
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | 0.031687 |
|
|||
|
| 4 1 1 1 | 5 28 1 4 | 5 193 | 78345 | 0.027077 |
|
|||
|
| 4 1 1 1 | 6 28 1 4 | 6 193 | 78346 | -0.009430 |
|
|||
|
| 4 1 1 1 | 7 28 1 4 | 7 193 | 78347 | 0.007354 |
|
|||
|
| 4 1 1 1 | 8 28 1 4 | 8 193 | 78348 | -0.011622 |
|
|||
|
| 4 1 1 1 | 9 30 2 4 | 25 195 | 78649 | -0.012248 |
|
|||
|
| 4 1 1 1 | 10 30 2 4 | 26 195 | 78650 | 0.008264 |
|
|||
|
| 4 1 1 1 | 11 30 2 4 | 27 195 | 78651 | -0.013935 |
|
|||
|
| 4 1 1 1 | 8 30 4 4 | 56 195 | 78680 | -0.010438 |
|
|||
|
| 4 1 1 1 | 9 30 4 4 | 57 195 | 78681 | 0.009742 |
|
|||
|
| 4 1 1 1 | 10 30 4 4 | 58 195 | 78682 | -0.012520 |
|
|||
|
| 4 1 1 1 | 2 45 3 5 | 34 265 | 88598 | -0.009302 |
|
|||
|
| 4 1 1 1 | 1 46 1 5 | 1 266 | 88707 | 0.008320 |
|
|||
|
| 4 1 1 1 | 2 46 1 5 | 2 266 | 88708 | 0.010377 |
|
|||
|
| 4 1 1 1 | 4 46 1 5 | 4 266 | 88710 | 0.016754 |
|
|||
|
| 4 1 1 1 | 5 46 1 5 | 5 266 | 88711 | -0.014123 |
|
|||
|
| 4 1 1 1 | 13 46 1 5 | 13 266 | 88719 | 0.007645 |
|
|||
|
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | 0.031687 |
|
|||
|
| 4 1 1 1 | 7 46 4 5 | 55 266 | 88761 | 0.027077 |
|
|||
|
| 4 1 1 1 | 8 46 4 5 | 56 266 | 88762 | 0.009430 |
|
|||
|
| 4 1 1 1 | 9 46 4 5 | 57 266 | 88763 | 0.007354 |
|
|||
|
| 4 1 1 1 | 10 46 4 5 | 58 266 | 88764 | -0.011622 |
|
|||
|
| 3 1 2 1 | 15 26 1 4 | 95 191 | 78151 | -0.009302 |
|
|||
|
| 3 1 2 1 | 5 45 1 5 | 85 265 | 88649 | 0.019137 |
|
|||
|
| 3 1 2 1 | 7 45 1 5 | 87 265 | 88651 | -0.016103 |
|
|||
|
| 3 1 2 1 | 9 45 1 5 | 89 265 | 88653 | 0.007913 |
|
|||
|
| 3 1 2 1 | 10 45 1 5 | 90 265 | 88654 | -0.009676 |
|
|||
|
| 3 1 2 1 | 12 45 1 5 | 92 265 | 88656 | 0.014137 |
|
|||
|
| 3 1 2 1 | 17 45 1 5 | 97 265 | 88661 | -0.007821 |
|
|||
|
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | 0.035062 |
|
|||
|
| 3 1 2 1 | 6 46 1 5 | 86 266 | 88792 | 0.031270 |
|
|||
|
| 3 1 2 1 | 7 46 1 5 | 87 266 | 88793 | -0.009871 |
|
|||
|
| 3 1 2 1 | 9 46 1 5 | 89 266 | 88795 | -0.014280 |
|
|||
|
| 3 1 2 1 | 26 48 1 5 | 106 268 | 89096 | -0.010438 |
|
|||
|
| 3 1 2 1 | 27 48 1 5 | 107 268 | 89097 | 0.009742 |
|
|||
|
| 3 1 2 1 | 28 48 1 5 | 108 268 | 89098 | -0.012520 |
|
|||
|
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | 0.035062 |
|
|||
|
| 2 1 3 1 | 5 27 1 4 | 116 192 | 78314 | 0.031270 |
|
|||
|
| 2 1 3 1 | 6 27 1 4 | 117 192 | 78315 | 0.009871 |
|
|||
|
| 2 1 3 1 | 8 27 1 4 | 119 192 | 78317 | -0.014280 |
|
|||
|
| 2 1 3 1 | 30 45 1 5 | 141 265 | 88705 | 0.024903 |
|
|||
|
| 2 1 3 1 | 31 45 1 5 | 142 265 | 88706 | 0.010637 |
|
|||
|
| 2 1 3 1 | 26 48 1 5 | 137 268 | 89127 | -0.012248 |
|
|||
|
| 2 1 3 1 | 27 48 1 5 | 138 268 | 89128 | 0.008264 |
|
|||
|
| 2 1 3 1 | 28 48 1 5 | 139 268 | 89129 | -0.013935 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9595
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196729
|
|||
|
|
|||
|
Printed all double excitations greater than 0.007205
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.9216 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.5952 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.4048 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.3264
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 5 | 65 | | 0.977421 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.056432 |
|
|||
|
| 4 1 1 1 | 15 44 4 3 | 63 154 | 72865 | -0.059200 |
|
|||
|
| 4 1 1 1 | 16 44 4 3 | 64 154 | 72866 | 0.064026 |
|
|||
|
| 4 1 1 1 | 3 44 5 3 | 67 154 | 72869 | -0.042039 |
|
|||
|
| 4 1 1 1 | 5 44 5 3 | 69 154 | 72871 | 0.054299 |
|
|||
|
| 4 1 1 1 | 8 45 1 3 | 8 155 | 72952 | 0.039873 |
|
|||
|
| 2 1 3 1 | 8 44 1 3 | 119 154 | 72921 | 0.039873 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9869
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196566
|
|||
|
|
|||
|
Printed all double excitations greater than 0.036904
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 198002
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 81
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.112
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 65
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 4
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.6656108105 18.1121914989
|
|||
|
2 0.6957251246 18.9316436695
|
|||
|
3 0.7215457919 19.6342597675
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -111.983195442693642
|
|||
|
@@ 4 2 -111.953081128618123
|
|||
|
@@ 4 3 -111.927260461335166
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.1122 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.2168 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2192 % / 0.5640 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.2552
|
|||
|
|
|||
|
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 | | 0.520661 |
|
|||
|
| 2 3 | 2 1 | 113 | | -0.339320 |
|
|||
|
| 3 2 | 1 1 | 81 | | 0.520661 |
|
|||
|
| 3 2 | 2 1 | 82 | | -0.339320 |
|
|||
|
| 4 1 | 1 5 | 65 | | -0.349826 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 2 2 1 | 9 1 1 3 | 164 63 | (-) 14176 | -0.003822 |
|
|||
|
| 4 2 2 1 | 4 1 1 5 | 159 125 | (-) 28183 | -0.003897 |
|
|||
|
| 1 2 3 1 | 41 1 1 3 | 212 63 | (-) 14224 | -0.004486 |
|
|||
|
| 1 2 3 1 | 40 2 1 5 | 211 126 | (+) 28461 | 0.006644 |
|
|||
|
| 3 1 1 2 | 2 1 5 1 | 126 156 | (+) 35156 | 0.006644 |
|
|||
|
| 3 1 1 2 | 1 2 3 1 | 63 157 | (-) 35319 | 0.004486 |
|
|||
|
| 3 1 1 2 | 1 20 5 1 | 125 175 | (-) 39449 | -0.003897 |
|
|||
|
| 3 1 1 2 | 1 25 3 1 | 63 180 | (-) 40517 | -0.003822 |
|
|||
|
| 4 1 1 1 | 15 44 4 3 | 63 154 | (-) 72865 | -0.007222 |
|
|||
|
| 4 1 1 1 | 16 44 4 3 | 64 154 | (-) 72866 | 0.009516 |
|
|||
|
| 4 1 1 1 | 3 44 5 3 | 67 154 | (-) 72869 | -0.004620 |
|
|||
|
| 4 1 1 1 | 5 44 5 3 | 69 154 | (-) 72871 | 0.007145 |
|
|||
|
| 4 1 1 1 | 10 44 5 3 | 74 154 | (-) 72876 | -0.004204 |
|
|||
|
| 4 1 1 1 | 8 45 1 3 | 8 155 | (-) 72952 | 0.007504 |
|
|||
|
| 4 1 1 1 | 11 45 1 3 | 11 155 | (-) 72955 | 0.004374 |
|
|||
|
| 4 1 1 1 | 4 27 1 4 | 4 192 | (+) 78202 | 0.007352 |
|
|||
|
| 4 1 1 1 | 4 27 1 4 | 4 192 | (-) 78202 | -0.007685 |
|
|||
|
| 4 1 1 1 | 6 27 1 4 | 6 192 | (+) 78204 | -0.005551 |
|
|||
|
| 4 1 1 1 | 6 27 1 4 | 6 192 | (-) 78204 | 0.006550 |
|
|||
|
| 4 1 1 1 | 9 27 1 4 | 9 192 | (+) 78207 | -0.004030 |
|
|||
|
| 4 1 1 1 | 9 27 1 4 | 9 192 | (-) 78207 | 0.003911 |
|
|||
|
| 4 1 1 1 | 11 27 1 4 | 11 192 | (+) 78209 | 0.005016 |
|
|||
|
| 4 1 1 1 | 11 27 1 4 | 11 192 | (-) 78209 | -0.005809 |
|
|||
|
| 4 1 1 1 | 12 27 4 4 | 60 192 | (+) 78258 | 0.007143 |
|
|||
|
| 4 1 1 1 | 12 27 4 4 | 60 192 | (-) 78258 | -0.009660 |
|
|||
|
| 4 1 1 1 | 13 27 4 4 | 61 192 | (+) 78259 | 0.005209 |
|
|||
|
| 4 1 1 1 | 13 27 4 4 | 61 192 | (-) 78259 | -0.004611 |
|
|||
|
| 4 1 1 1 | 14 27 4 4 | 62 192 | (-) 78260 | 0.003576 |
|
|||
|
| 4 1 1 1 | 15 27 4 4 | 63 192 | (+) 78261 | 0.005265 |
|
|||
|
| 4 1 1 1 | 15 27 4 4 | 63 192 | (-) 78261 | -0.004640 |
|
|||
|
| 4 1 1 1 | 1 27 5 4 | 65 192 | (+) 78263 | 0.005023 |
|
|||
|
| 4 1 1 1 | 1 27 5 4 | 65 192 | (-) 78263 | -0.006523 |
|
|||
|
| 4 1 1 1 | 2 27 5 4 | 66 192 | (+) 78264 | -0.004939 |
|
|||
|
| 4 1 1 1 | 2 27 5 4 | 66 192 | (-) 78264 | 0.005864 |
|
|||
|
| 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | -0.010579 |
|
|||
|
| 4 1 1 1 | 5 28 1 4 | 5 193 | (+) 78345 | 0.009783 |
|
|||
|
| 4 1 1 1 | 5 28 1 4 | 5 193 | (-) 78345 | -0.010859 |
|
|||
|
| 4 1 1 1 | 6 28 1 4 | 6 193 | (+) 78346 | -0.005664 |
|
|||
|
| 4 1 1 1 | 6 28 1 4 | 6 193 | (-) 78346 | 0.003967 |
|
|||
|
| 4 1 1 1 | 8 28 1 4 | 8 193 | (+) 78348 | -0.004302 |
|
|||
|
| 4 1 1 1 | 8 28 1 4 | 8 193 | (-) 78348 | 0.004839 |
|
|||
|
| 4 1 1 1 | 10 28 1 4 | 10 193 | (+) 78350 | -0.003698 |
|
|||
|
| 4 1 1 1 | 9 29 4 4 | 57 194 | (+) 78539 | -0.003543 |
|
|||
|
| 4 1 1 1 | 9 30 2 4 | 25 195 | (-) 78649 | 0.006056 |
|
|||
|
| 4 1 1 1 | 11 30 2 4 | 27 195 | (-) 78651 | 0.006946 |
|
|||
|
| 4 1 1 1 | 8 30 4 4 | 56 195 | (-) 78680 | 0.005076 |
|
|||
|
| 4 1 1 1 | 9 30 4 4 | 57 195 | (-) 78681 | -0.003961 |
|
|||
|
| 4 1 1 1 | 10 30 4 4 | 58 195 | (-) 78682 | 0.006169 |
|
|||
|
| 4 1 1 1 | 11 30 4 4 | 59 195 | (+) 78683 | 0.003832 |
|
|||
|
| 4 1 1 1 | 2 45 3 5 | 34 265 | (+) 88598 | -0.003887 |
|
|||
|
| 4 1 1 1 | 2 45 3 5 | 34 265 | (-) 88598 | 0.003850 |
|
|||
|
| 4 1 1 1 | 1 46 1 5 | 1 266 | (-) 88707 | -0.003576 |
|
|||
|
| 4 1 1 1 | 2 46 1 5 | 2 266 | (+) 88708 | 0.005265 |
|
|||
|
| 4 1 1 1 | 2 46 1 5 | 2 266 | (-) 88708 | -0.004640 |
|
|||
|
| 4 1 1 1 | 4 46 1 5 | 4 266 | (+) 88710 | 0.005023 |
|
|||
|
| 4 1 1 1 | 4 46 1 5 | 4 266 | (-) 88710 | -0.006523 |
|
|||
|
| 4 1 1 1 | 5 46 1 5 | 5 266 | (+) 88711 | -0.004939 |
|
|||
|
| 4 1 1 1 | 5 46 1 5 | 5 266 | (-) 88711 | 0.005864 |
|
|||
|
| 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | -0.010579 |
|
|||
|
| 4 1 1 1 | 7 46 4 5 | 55 266 | (-) 88761 | -0.010859 |
|
|||
|
| 4 1 1 1 | 8 46 4 5 | 56 266 | (-) 88762 | -0.003967 |
|
|||
|
| 4 1 1 1 | 10 46 4 5 | 58 266 | (-) 88764 | 0.004839 |
|
|||
|
| 4 1 1 1 | 7 48 4 5 | 55 268 | (+) 89045 | -0.003816 |
|
|||
|
| 4 1 1 1 | 1 51 2 5 | 17 271 | (+) 89433 | -0.009783 |
|
|||
|
| 4 1 1 1 | 6 53 5 5 | 70 273 | (+) 89770 | -0.005664 |
|
|||
|
| 4 1 1 1 | 7 53 5 5 | 71 273 | (+) 89771 | 0.003832 |
|
|||
|
| 3 1 2 1 | 15 26 1 4 | 95 191 | (+) 78151 | -0.003887 |
|
|||
|
| 3 1 2 1 | 15 26 1 4 | 95 191 | (-) 78151 | 0.003850 |
|
|||
|
| 3 1 2 1 | 5 45 1 5 | 85 265 | (+) 88649 | 0.007352 |
|
|||
|
| 3 1 2 1 | 5 45 1 5 | 85 265 | (-) 88649 | -0.007685 |
|
|||
|
| 3 1 2 1 | 7 45 1 5 | 87 265 | (+) 88651 | -0.005551 |
|
|||
|
| 3 1 2 1 | 7 45 1 5 | 87 265 | (-) 88651 | 0.006550 |
|
|||
|
| 3 1 2 1 | 10 45 1 5 | 90 265 | (+) 88654 | -0.004030 |
|
|||
|
| 3 1 2 1 | 10 45 1 5 | 90 265 | (-) 88654 | 0.003911 |
|
|||
|
| 3 1 2 1 | 12 45 1 5 | 92 265 | (+) 88656 | 0.005016 |
|
|||
|
| 3 1 2 1 | 12 45 1 5 | 92 265 | (-) 88656 | -0.005809 |
|
|||
|
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | -0.012083 |
|
|||
|
| 3 1 2 1 | 6 46 1 5 | 86 266 | (-) 88792 | -0.012705 |
|
|||
|
| 3 1 2 1 | 7 46 1 5 | 87 266 | (-) 88793 | 0.004189 |
|
|||
|
| 3 1 2 1 | 9 46 1 5 | 89 266 | (-) 88795 | 0.005995 |
|
|||
|
| 3 1 2 1 | 26 48 1 5 | 106 268 | (-) 89096 | 0.005076 |
|
|||
|
| 3 1 2 1 | 27 48 1 5 | 107 268 | (-) 89097 | -0.003961 |
|
|||
|
| 3 1 2 1 | 28 48 1 5 | 108 268 | (-) 89098 | 0.006169 |
|
|||
|
| 2 1 3 1 | 8 44 1 3 | 119 154 | (-) 72921 | 0.007504 |
|
|||
|
| 2 1 3 1 | 11 44 1 3 | 122 154 | (-) 72924 | 0.004374 |
|
|||
|
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | -0.012083 |
|
|||
|
| 2 1 3 1 | 5 27 1 4 | 116 192 | (-) 78314 | -0.012705 |
|
|||
|
| 2 1 3 1 | 6 27 1 4 | 117 192 | (-) 78315 | -0.004189 |
|
|||
|
| 2 1 3 1 | 8 27 1 4 | 119 192 | (-) 78317 | 0.005995 |
|
|||
|
| 2 1 3 1 | 5 29 1 4 | 116 194 | (+) 78598 | -0.003816 |
|
|||
|
| 2 1 3 1 | 30 45 1 5 | 141 265 | (+) 88705 | 0.007143 |
|
|||
|
| 2 1 3 1 | 30 45 1 5 | 141 265 | (-) 88705 | -0.009660 |
|
|||
|
| 2 1 3 1 | 31 45 1 5 | 142 265 | (+) 88706 | 0.005209 |
|
|||
|
| 2 1 3 1 | 31 45 1 5 | 142 265 | (-) 88706 | -0.004611 |
|
|||
|
| 2 1 3 1 | 27 47 1 5 | 138 267 | (+) 88986 | -0.003543 |
|
|||
|
| 2 1 3 1 | 26 48 1 5 | 137 268 | (-) 89127 | 0.006056 |
|
|||
|
| 2 1 3 1 | 28 48 1 5 | 139 268 | (-) 89129 | 0.006946 |
|
|||
|
| 4 2 1 2 | 2 3 3 1 | 34 278 | (+) 90444 | 0.004302 |
|
|||
|
| 2 2 3 2 | 29 7 1 1 | 140 282 | (+) 91118 | 0.003698 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9480
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199215
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.003540
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.9316 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9404 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2787 % / 0.7809 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.6630
|
|||
|
|
|||
|
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 | | -0.586825 |
|
|||
|
| 2 3 | 2 1 | 113 | | 0.332270 |
|
|||
|
| 3 2 | 1 1 | 81 | | 0.586825 |
|
|||
|
| 3 2 | 2 1 | 82 | | -0.332270 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 14075 | -0.004925 |
|
|||
|
| 3 2 1 1 | 2 1 4 3 | 95 63 | (-) 14107 | -0.004961 |
|
|||
|
| 3 2 1 1 | 1 1 4 4 | 94 94 | (-) 21112 | -0.005661 |
|
|||
|
| 3 2 1 1 | 2 1 4 4 | 95 94 | (-) 21113 | 0.005435 |
|
|||
|
| 3 2 1 1 | 1 2 3 4 | 63 95 | (-) 21307 | -0.004961 |
|
|||
|
| 3 2 1 1 | 1 2 4 4 | 94 95 | (-) 21338 | 0.005435 |
|
|||
|
| 3 2 1 1 | 1 1 3 5 | 63 125 | (+) 28087 | 0.005187 |
|
|||
|
| 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | 0.012183 |
|
|||
|
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | -0.010807 |
|
|||
|
| 3 2 1 1 | 3 1 5 5 | 127 125 | (-) 28151 | 0.006333 |
|
|||
|
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | -0.010807 |
|
|||
|
| 3 2 1 1 | 2 2 5 5 | 126 126 | (-) 28376 | 0.007606 |
|
|||
|
| 3 2 1 1 | 3 2 5 5 | 127 126 | (-) 28377 | -0.004216 |
|
|||
|
| 3 2 1 1 | 1 3 5 5 | 125 127 | (-) 28601 | 0.006333 |
|
|||
|
| 3 2 1 1 | 2 3 5 5 | 126 127 | (-) 28602 | -0.004216 |
|
|||
|
| 4 2 2 1 | 9 1 1 3 | 164 63 | (-) 14176 | -0.004426 |
|
|||
|
| 1 2 3 1 | 41 1 1 3 | 212 63 | (-) 14224 | -0.004426 |
|
|||
|
| 3 1 1 2 | 1 2 3 1 | 63 157 | (-) 35319 | -0.004426 |
|
|||
|
| 3 1 1 2 | 1 25 3 1 | 63 180 | (-) 40517 | 0.004426 |
|
|||
|
| 4 1 2 2 | 4 20 1 1 | 159 175 | (-) 39483 | 0.004911 |
|
|||
|
| 1 1 3 2 | 40 1 1 1 | 211 156 | (-) 35241 | -0.004911 |
|
|||
|
| 4 1 1 1 | 4 27 1 4 | 4 192 | (+) 78202 | 0.008768 |
|
|||
|
| 4 1 1 1 | 4 27 1 4 | 4 192 | (-) 78202 | -0.009200 |
|
|||
|
| 4 1 1 1 | 6 27 1 4 | 6 192 | (+) 78204 | -0.006605 |
|
|||
|
| 4 1 1 1 | 6 27 1 4 | 6 192 | (-) 78204 | 0.007778 |
|
|||
|
| 4 1 1 1 | 9 27 1 4 | 9 192 | (+) 78207 | -0.004776 |
|
|||
|
| 4 1 1 1 | 9 27 1 4 | 9 192 | (-) 78207 | 0.004657 |
|
|||
|
| 4 1 1 1 | 11 27 1 4 | 11 192 | (+) 78209 | 0.005917 |
|
|||
|
| 4 1 1 1 | 11 27 1 4 | 11 192 | (-) 78209 | -0.006839 |
|
|||
|
| 4 1 1 1 | 12 27 4 4 | 60 192 | (+) 78258 | 0.008093 |
|
|||
|
| 4 1 1 1 | 12 27 4 4 | 60 192 | (-) 78258 | -0.011890 |
|
|||
|
| 4 1 1 1 | 13 27 4 4 | 61 192 | (+) 78259 | 0.005534 |
|
|||
|
| 4 1 1 1 | 13 27 4 4 | 61 192 | (-) 78259 | -0.005209 |
|
|||
|
| 4 1 1 1 | 15 27 4 4 | 63 192 | (+) 78261 | 0.005281 |
|
|||
|
| 4 1 1 1 | 15 27 4 4 | 63 192 | (-) 78261 | -0.005109 |
|
|||
|
| 4 1 1 1 | 1 27 5 4 | 65 192 | (+) 78263 | 0.006041 |
|
|||
|
| 4 1 1 1 | 1 27 5 4 | 65 192 | (-) 78263 | -0.008024 |
|
|||
|
| 4 1 1 1 | 2 27 5 4 | 66 192 | (+) 78264 | -0.005212 |
|
|||
|
| 4 1 1 1 | 2 27 5 4 | 66 192 | (-) 78264 | 0.006873 |
|
|||
|
| 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | -0.013110 |
|
|||
|
| 4 1 1 1 | 5 28 1 4 | 5 193 | (+) 78345 | 0.012279 |
|
|||
|
| 4 1 1 1 | 5 28 1 4 | 5 193 | (-) 78345 | -0.012606 |
|
|||
|
| 4 1 1 1 | 6 28 1 4 | 6 193 | (+) 78346 | -0.007120 |
|
|||
|
| 4 1 1 1 | 6 28 1 4 | 6 193 | (-) 78346 | 0.004385 |
|
|||
|
| 4 1 1 1 | 8 28 1 4 | 8 193 | (+) 78348 | -0.005043 |
|
|||
|
| 4 1 1 1 | 8 28 1 4 | 8 193 | (-) 78348 | 0.005623 |
|
|||
|
| 4 1 1 1 | 10 28 1 4 | 10 193 | (+) 78350 | -0.004381 |
|
|||
|
| 4 1 1 1 | 9 30 2 4 | 25 195 | (-) 78649 | 0.006225 |
|
|||
|
| 4 1 1 1 | 11 30 2 4 | 27 195 | (-) 78651 | 0.006958 |
|
|||
|
| 4 1 1 1 | 8 30 4 4 | 56 195 | (-) 78680 | 0.005361 |
|
|||
|
| 4 1 1 1 | 9 30 4 4 | 57 195 | (-) 78681 | -0.005002 |
|
|||
|
| 4 1 1 1 | 10 30 4 4 | 58 195 | (-) 78682 | 0.006655 |
|
|||
|
| 4 1 1 1 | 11 30 4 4 | 59 195 | (+) 78683 | 0.004367 |
|
|||
|
| 4 1 1 1 | 2 45 3 5 | 34 265 | (+) 88598 | 0.004521 |
|
|||
|
| 4 1 1 1 | 2 45 3 5 | 34 265 | (-) 88598 | -0.004507 |
|
|||
|
| 4 1 1 1 | 2 46 1 5 | 2 266 | (+) 88708 | -0.005281 |
|
|||
|
| 4 1 1 1 | 2 46 1 5 | 2 266 | (-) 88708 | 0.005109 |
|
|||
|
| 4 1 1 1 | 4 46 1 5 | 4 266 | (+) 88710 | -0.006041 |
|
|||
|
| 4 1 1 1 | 4 46 1 5 | 4 266 | (-) 88710 | 0.008024 |
|
|||
|
| 4 1 1 1 | 5 46 1 5 | 5 266 | (+) 88711 | 0.005212 |
|
|||
|
| 4 1 1 1 | 5 46 1 5 | 5 266 | (-) 88711 | -0.006873 |
|
|||
|
| 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.013110 |
|
|||
|
| 4 1 1 1 | 7 46 4 5 | 55 266 | (-) 88761 | 0.012606 |
|
|||
|
| 4 1 1 1 | 8 46 4 5 | 56 266 | (-) 88762 | 0.004385 |
|
|||
|
| 4 1 1 1 | 10 46 4 5 | 58 266 | (-) 88764 | -0.005623 |
|
|||
|
| 4 1 1 1 | 1 51 2 5 | 17 271 | (+) 89433 | 0.012279 |
|
|||
|
| 4 1 1 1 | 6 53 5 5 | 70 273 | (+) 89770 | 0.007120 |
|
|||
|
| 4 1 1 1 | 7 53 5 5 | 71 273 | (+) 89771 | -0.004367 |
|
|||
|
| 3 1 2 1 | 15 26 1 4 | 95 191 | (+) 78151 | -0.004521 |
|
|||
|
| 3 1 2 1 | 15 26 1 4 | 95 191 | (-) 78151 | 0.004507 |
|
|||
|
| 3 1 2 1 | 5 45 1 5 | 85 265 | (+) 88649 | -0.008768 |
|
|||
|
| 3 1 2 1 | 5 45 1 5 | 85 265 | (-) 88649 | 0.009200 |
|
|||
|
| 3 1 2 1 | 7 45 1 5 | 87 265 | (+) 88651 | 0.006605 |
|
|||
|
| 3 1 2 1 | 7 45 1 5 | 87 265 | (-) 88651 | -0.007778 |
|
|||
|
| 3 1 2 1 | 10 45 1 5 | 90 265 | (+) 88654 | 0.004776 |
|
|||
|
| 3 1 2 1 | 10 45 1 5 | 90 265 | (-) 88654 | -0.004657 |
|
|||
|
| 3 1 2 1 | 12 45 1 5 | 92 265 | (+) 88656 | -0.005917 |
|
|||
|
| 3 1 2 1 | 12 45 1 5 | 92 265 | (-) 88656 | 0.006839 |
|
|||
|
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.016468 |
|
|||
|
| 3 1 2 1 | 6 46 1 5 | 86 266 | (-) 88792 | 0.015452 |
|
|||
|
| 3 1 2 1 | 7 46 1 5 | 87 266 | (-) 88793 | -0.005092 |
|
|||
|
| 3 1 2 1 | 9 46 1 5 | 89 266 | (-) 88795 | -0.006993 |
|
|||
|
| 3 1 2 1 | 26 48 1 5 | 106 268 | (-) 89096 | -0.005361 |
|
|||
|
| 3 1 2 1 | 27 48 1 5 | 107 268 | (-) 89097 | 0.005002 |
|
|||
|
| 3 1 2 1 | 28 48 1 5 | 108 268 | (-) 89098 | -0.006655 |
|
|||
|
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | -0.016468 |
|
|||
|
| 2 1 3 1 | 5 27 1 4 | 116 192 | (-) 78314 | -0.015452 |
|
|||
|
| 2 1 3 1 | 6 27 1 4 | 117 192 | (-) 78315 | -0.005092 |
|
|||
|
| 2 1 3 1 | 8 27 1 4 | 119 192 | (-) 78317 | 0.006993 |
|
|||
|
| 2 1 3 1 | 30 45 1 5 | 141 265 | (+) 88705 | -0.008093 |
|
|||
|
| 2 1 3 1 | 30 45 1 5 | 141 265 | (-) 88705 | 0.011890 |
|
|||
|
| 2 1 3 1 | 31 45 1 5 | 142 265 | (+) 88706 | -0.005534 |
|
|||
|
| 2 1 3 1 | 31 45 1 5 | 142 265 | (-) 88706 | 0.005209 |
|
|||
|
| 2 1 3 1 | 26 48 1 5 | 137 268 | (-) 89127 | -0.006225 |
|
|||
|
| 2 1 3 1 | 28 48 1 5 | 139 268 | (-) 89129 | -0.006958 |
|
|||
|
| 4 2 1 2 | 2 3 3 1 | 34 278 | (+) 90444 | -0.005043 |
|
|||
|
| 2 2 3 2 | 29 7 1 1 | 140 282 | (+) 91118 | -0.004381 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9566
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198938
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.004118
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.6343 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.2483 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1498 % / 0.6019 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.4904
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 5 | 65 | | 0.930116 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 15 44 4 3 | 63 154 | (-) 72865 | 0.020447 |
|
|||
|
| 4 1 1 1 | 16 44 4 3 | 64 154 | (-) 72866 | -0.026931 |
|
|||
|
| 4 1 1 1 | 5 44 5 3 | 69 154 | (-) 72871 | -0.019870 |
|
|||
|
| 4 1 1 1 | 8 45 1 3 | 8 155 | (-) 72952 | -0.018401 |
|
|||
|
| 2 1 3 1 | 8 44 1 3 | 119 154 | (-) 72921 | -0.018401 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9313
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199247
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.017340
|
|||
|
|
|||
|
|
|||
|
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 : -112.6488062531978755
|
|||
|
Iter. 1: Coupled cluster CCSD energy : -112.6524368106038310
|
|||
|
Iter. 2: Coupled cluster CCSD energy : -112.6575374274018628
|
|||
|
Iter. 3: Coupled cluster CCSD energy : -112.6575283095250626
|
|||
|
Iter. 4: Coupled cluster CCSD energy : -112.6574835240321590
|
|||
|
Iter. 5: Coupled cluster CCSD energy : -112.6574926118593112
|
|||
|
Iter. 6: Coupled cluster CCSD energy : -112.6574921081038809
|
|||
|
Iter. 7: Coupled cluster CCSD energy : -112.6574919643416024
|
|||
|
Iter. 8: Coupled cluster CCSD energy : -112.6574918695014844
|
|||
|
Iter. 9: Coupled cluster CCSD energy : -112.6574918666685079
|
|||
|
|
|||
|
CCSD energy converged to within 0.10D-07 is -112.657491866669
|
|||
|
Final 2-norm of the CC vector function: 8.97175639D-07
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+-------------------------------------------------------+
|
|||
|
! Final results from the Coupled Cluster energy program !
|
|||
|
+-------------------------------------------------------+
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -112.2256471792
|
|||
|
|
|||
|
Total RSTAR energy: -112.6488062532
|
|||
|
|
|||
|
Total CCSD energy: -112.6574918667
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+--------------------------------------------+
|
|||
|
! 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 3 roots.
|
|||
|
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 3 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 0.4473293954 12.1724520462
|
|||
|
2 0.4902562392 13.3405508849
|
|||
|
3 0.6324688284 17.2103522915
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -112.210162471284804
|
|||
|
@@ 1 2 -112.167235627515112
|
|||
|
@@ 1 3 -112.025023038229534
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.1725 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.3885 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.6115 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.5480
|
|||
|
|
|||
|
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 | | 0.965863 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | -0.062513 |
|
|||
|
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | 0.084388 |
|
|||
|
| 1 1 1 1 | 7 1 5 5 | 227 221 | 25872 | 0.064886 |
|
|||
|
| 2 1 2 1 | 2 1 1 5 | 277 221 | 38447 | 0.069108 |
|
|||
|
| 3 1 3 1 | 2 1 1 5 | 308 221 | 47499 | 0.069108 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9786
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195334
|
|||
|
|
|||
|
Printed all double excitations greater than 0.042949
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.3406 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.1598 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.8402 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.0040
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 2 5 | 222 | | 0.965537 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.054619 |
|
|||
|
| 1 1 1 1 | 2 2 5 5 | 222 222 | 24753 | 0.102501 |
|
|||
|
| 1 1 1 1 | 7 2 5 5 | 227 222 | 25873 | 0.074692 |
|
|||
|
| 2 1 2 1 | 2 2 1 5 | 277 222 | 38448 | 0.042315 |
|
|||
|
| 3 1 3 1 | 2 2 1 5 | 308 222 | 47500 | 0.042315 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9772
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196122
|
|||
|
|
|||
|
Printed all double excitations greater than 0.039193
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.2104 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.0909 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.9091 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.4012
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 3 5 | 223 | | 0.955457 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 3 1 5 5 | 223 221 | 24974 | -0.054106 |
|
|||
|
| 1 1 1 1 | 3 2 5 5 | 223 222 | 24975 | 0.094137 |
|
|||
|
| 1 1 1 1 | 7 3 5 5 | 227 223 | 25874 | 0.072243 |
|
|||
|
| 2 1 2 1 | 2 3 1 5 | 277 223 | 38449 | 0.069812 |
|
|||
|
| 3 1 3 1 | 2 3 1 5 | 308 223 | 47501 | 0.069812 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9694
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195029
|
|||
|
|
|||
|
Printed all double excitations greater than 0.044313
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 1
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 237153
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 6 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 0.4175513854 11.3621511751
|
|||
|
2 0.4555077462 12.3949962919
|
|||
|
3 0.6172090003 16.7951112442
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -112.239940481283696
|
|||
|
@@ 1 2 -112.201984120490721
|
|||
|
@@ 1 3 -112.040282866396993
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.3622 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1060 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1682 % / 0.7258 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.5286
|
|||
|
|
|||
|
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 | | 0.824556 |
|
|||
|
| 1 1 | 2 5 | 222 | | -0.525819 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.020754 |
|
|||
|
| 1 1 1 1 | 7 1 5 5 | 227 221 | (-) 25872 | 0.024984 |
|
|||
|
| 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | 0.027597 |
|
|||
|
| 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | 0.027597 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9793
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199104
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018911
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.3950 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9678 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1486 % / 0.8836 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.7920
|
|||
|
|
|||
|
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 | | 0.518010 |
|
|||
|
| 1 1 | 2 5 | 222 | | 0.814847 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.046002 |
|
|||
|
| 1 1 1 1 | 7 2 5 5 | 227 222 | (-) 25873 | 0.028825 |
|
|||
|
| 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | 0.020852 |
|
|||
|
| 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | 0.020852 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9675
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198965
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020319
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.7951 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.6875 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2504 % / 1.0621 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.6713
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 3 5 | 223 | | 0.922743 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | 0.029353 |
|
|||
|
| 1 1 1 1 | 3 2 5 5 | 223 222 | (-) 24975 | -0.036058 |
|
|||
|
| 1 1 1 1 | 7 3 5 5 | 227 223 | (-) 25874 | 0.027800 |
|
|||
|
| 2 1 2 1 | 2 3 1 5 | 277 223 | (-) 38449 | 0.032525 |
|
|||
|
| 3 1 3 1 | 2 3 1 5 | 308 223 | (-) 47501 | 0.032525 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9255
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198683
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022913
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 108480
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 9 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 0.4167640420 11.3407264728
|
|||
|
2 0.5372165029 14.6184046652
|
|||
|
3 0.6588179148 17.9273474043
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -112.240727824630596
|
|||
|
@@ 2 2 -112.120275363736667
|
|||
|
@@ 2 3 -111.998673951859274
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.3407 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.0737 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.9263 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.3931
|
|||
|
|
|||
|
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 | | 0.941946 |
|
|||
|
| 2 1 | 2 5 | 126 | | -0.197379 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 29 22 1 4 | 29 187 | 42065 | 0.054080 |
|
|||
|
| 2 1 1 1 | 29 22 2 4 | 60 187 | 42096 | 0.050831 |
|
|||
|
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.068409 |
|
|||
|
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.098324 |
|
|||
|
| 1 1 2 1 | 50 21 1 4 | 205 186 | 42015 | 0.073075 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9754
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195011
|
|||
|
|
|||
|
Printed all double excitations greater than 0.044390
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.6184 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.3069 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.6931 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.1066
|
|||
|
|
|||
|
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 | | 0.212873 |
|
|||
|
| 2 1 | 2 5 | 126 | | 0.930385 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 26 23 3 4 | 88 188 | 42350 | -0.040159 |
|
|||
|
| 2 1 1 1 | 16 23 5 4 | 140 188 | 42402 | 0.072173 |
|
|||
|
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.049183 |
|
|||
|
| 1 1 2 1 | 16 23 1 4 | 171 188 | 42433 | 0.049997 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9606
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196272
|
|||
|
|
|||
|
Printed all double excitations greater than 0.038435
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.9273 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.0159 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.9841 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.3662
|
|||
|
|
|||
|
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 | | 0.860783 |
|
|||
|
| 2 1 | 2 4 | 95 | | -0.361384 |
|
|||
|
| 2 1 | 3 4 | 96 | | 0.231081 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.047237 |
|
|||
|
| 2 1 1 1 | 10 31 1 3 | 10 141 | 31650 | 0.050442 |
|
|||
|
| 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | 0.060611 |
|
|||
|
| 1 1 2 1 | 50 30 1 3 | 205 140 | 31619 | 0.055061 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9677
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194952
|
|||
|
|
|||
|
Printed all double excitations greater than 0.044650
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 216734
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 12 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 0.3496737867 9.5151077590
|
|||
|
2 0.4947269313 13.4622046068
|
|||
|
3 0.6259028002 17.0316815747
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -112.307818079931948
|
|||
|
@@ 2 2 -112.162764935361125
|
|||
|
@@ 2 3 -112.031589066454430
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.5151 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.2337 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1131 % / 0.6531 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.3799
|
|||
|
|
|||
|
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 | | 0.807781 |
|
|||
|
| 2 1 | 2 5 | 126 | | -0.514525 |
|
|||
|
| 2 1 | 3 5 | 127 | | 0.260218 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | -0.020959 |
|
|||
|
| 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.019723 |
|
|||
|
| 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | -0.028953 |
|
|||
|
| 1 1 2 1 | 50 21 1 4 | 205 186 | (-) 42015 | -0.023114 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9936
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199232
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.017507
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.4622 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8816 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1701 % / 0.9483 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.4027
|
|||
|
|
|||
|
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 | | 0.554270 |
|
|||
|
| 2 1 | 2 5 | 126 | | 0.792504 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | -0.026303 |
|
|||
|
| 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.027013 |
|
|||
|
| 2 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | -0.030851 |
|
|||
|
| 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | -0.025793 |
|
|||
|
| 1 1 2 1 | 50 21 1 4 | 205 186 | (-) 42015 | -0.022505 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9689
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198878
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021151
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.0317 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.5862 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3326 % / 1.0812 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.3506
|
|||
|
|
|||
|
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 | | 0.784911 |
|
|||
|
| 2 1 | 2 4 | 95 | | -0.514745 |
|
|||
|
| 2 1 | 3 4 | 96 | | 0.270240 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 29 39 5 2 | 153 94 | (-) 21171 | -0.005702 |
|
|||
|
| 2 1 1 1 | 11 30 2 3 | 42 140 | (-) 31456 | 0.006759 |
|
|||
|
| 2 1 1 1 | 16 30 2 3 | 47 140 | (+) 31461 | 0.005489 |
|
|||
|
| 2 1 1 1 | 23 30 2 3 | 54 140 | (+) 31468 | -0.005340 |
|
|||
|
| 2 1 1 1 | 31 30 3 3 | 93 140 | (-) 31507 | -0.020003 |
|
|||
|
| 2 1 1 1 | 2 30 4 3 | 95 140 | (-) 31509 | 0.009144 |
|
|||
|
| 2 1 1 1 | 4 30 4 3 | 97 140 | (-) 31511 | -0.011708 |
|
|||
|
| 2 1 1 1 | 5 30 4 3 | 98 140 | (-) 31512 | 0.015883 |
|
|||
|
| 2 1 1 1 | 7 30 4 3 | 100 140 | (-) 31514 | -0.006575 |
|
|||
|
| 2 1 1 1 | 9 30 4 3 | 102 140 | (-) 31516 | -0.008339 |
|
|||
|
| 2 1 1 1 | 12 30 4 3 | 105 140 | (-) 31519 | 0.013325 |
|
|||
|
| 2 1 1 1 | 16 30 4 3 | 109 140 | (-) 31523 | 0.008029 |
|
|||
|
| 2 1 1 1 | 25 30 5 3 | 149 140 | (-) 31563 | -0.010064 |
|
|||
|
| 2 1 1 1 | 26 30 5 3 | 150 140 | (-) 31564 | -0.007143 |
|
|||
|
| 2 1 1 1 | 27 30 5 3 | 151 140 | (-) 31565 | -0.005111 |
|
|||
|
| 2 1 1 1 | 28 30 5 3 | 152 140 | (-) 31566 | -0.007033 |
|
|||
|
| 2 1 1 1 | 30 30 5 3 | 154 140 | (-) 31568 | -0.007695 |
|
|||
|
| 2 1 1 1 | 31 30 5 3 | 155 140 | (-) 31569 | 0.008518 |
|
|||
|
| 2 1 1 1 | 8 31 1 3 | 8 141 | (+) 31648 | 0.015816 |
|
|||
|
| 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.021335 |
|
|||
|
| 2 1 1 1 | 9 31 1 3 | 9 141 | (+) 31649 | -0.010347 |
|
|||
|
| 2 1 1 1 | 9 31 1 3 | 9 141 | (-) 31649 | 0.017399 |
|
|||
|
| 2 1 1 1 | 10 31 1 3 | 10 141 | (+) 31650 | 0.017350 |
|
|||
|
| 2 1 1 1 | 10 31 1 3 | 10 141 | (-) 31650 | -0.022766 |
|
|||
|
| 2 1 1 1 | 11 31 1 3 | 11 141 | (+) 31651 | -0.008550 |
|
|||
|
| 2 1 1 1 | 11 31 1 3 | 11 141 | (-) 31651 | 0.013395 |
|
|||
|
| 2 1 1 1 | 12 31 1 3 | 12 141 | (-) 31652 | 0.005140 |
|
|||
|
| 2 1 1 1 | 13 31 1 3 | 13 141 | (+) 31653 | -0.004848 |
|
|||
|
| 2 1 1 1 | 15 31 1 3 | 15 141 | (+) 31655 | -0.005269 |
|
|||
|
| 2 1 1 1 | 15 31 1 3 | 15 141 | (-) 31655 | 0.007665 |
|
|||
|
| 2 1 1 1 | 16 31 1 3 | 16 141 | (-) 31656 | -0.005902 |
|
|||
|
| 2 1 1 1 | 2 32 2 3 | 33 142 | (-) 31899 | 0.010227 |
|
|||
|
| 2 1 1 1 | 3 32 2 3 | 34 142 | (-) 31900 | -0.007131 |
|
|||
|
| 2 1 1 1 | 6 32 2 3 | 37 142 | (-) 31903 | 0.005703 |
|
|||
|
| 2 1 1 1 | 26 32 3 3 | 88 142 | (-) 31954 | 0.006253 |
|
|||
|
| 2 1 1 1 | 27 32 3 3 | 89 142 | (-) 31955 | -0.012795 |
|
|||
|
| 2 1 1 1 | 28 32 3 3 | 90 142 | (-) 31956 | 0.013348 |
|
|||
|
| 2 1 1 1 | 29 32 3 3 | 91 142 | (+) 31957 | -0.005430 |
|
|||
|
| 2 1 1 1 | 29 32 3 3 | 91 142 | (-) 31957 | 0.008000 |
|
|||
|
| 2 1 1 1 | 30 32 3 3 | 92 142 | (-) 31958 | -0.006868 |
|
|||
|
| 2 1 1 1 | 2 32 4 3 | 95 142 | (-) 31961 | -0.005215 |
|
|||
|
| 2 1 1 1 | 26 32 4 3 | 119 142 | (+) 31985 | -0.008473 |
|
|||
|
| 2 1 1 1 | 26 32 4 3 | 119 142 | (-) 31985 | 0.012386 |
|
|||
|
| 2 1 1 1 | 27 32 4 3 | 120 142 | (+) 31986 | 0.009385 |
|
|||
|
| 2 1 1 1 | 27 32 4 3 | 120 142 | (-) 31986 | -0.014906 |
|
|||
|
| 2 1 1 1 | 28 32 4 3 | 121 142 | (+) 31987 | -0.010042 |
|
|||
|
| 2 1 1 1 | 28 32 4 3 | 121 142 | (-) 31987 | 0.014307 |
|
|||
|
| 2 1 1 1 | 29 32 4 3 | 122 142 | (+) 31988 | 0.005250 |
|
|||
|
| 2 1 1 1 | 29 32 4 3 | 122 142 | (-) 31988 | -0.008513 |
|
|||
|
| 2 1 1 1 | 30 32 4 3 | 123 142 | (-) 31989 | -0.006484 |
|
|||
|
| 2 1 1 1 | 2 32 5 3 | 126 142 | (-) 31992 | -0.005140 |
|
|||
|
| 2 1 1 1 | 20 33 5 3 | 144 143 | (-) 32236 | -0.007152 |
|
|||
|
| 2 1 1 1 | 21 33 5 3 | 145 143 | (-) 32237 | 0.007088 |
|
|||
|
| 2 1 1 1 | 5 34 1 3 | 5 144 | (+) 32323 | -0.006059 |
|
|||
|
| 2 1 1 1 | 5 34 1 3 | 5 144 | (-) 32323 | 0.008825 |
|
|||
|
| 2 1 1 1 | 22 35 3 3 | 84 145 | (-) 32628 | 0.004902 |
|
|||
|
| 2 1 1 1 | 17 36 5 3 | 141 146 | (-) 32911 | -0.007236 |
|
|||
|
| 2 1 1 1 | 22 36 5 3 | 146 146 | (-) 32916 | -0.006666 |
|
|||
|
| 2 1 1 1 | 19 38 3 3 | 81 148 | (-) 33303 | -0.005420 |
|
|||
|
| 2 1 1 1 | 20 21 5 4 | 144 186 | (+) 41954 | -0.005858 |
|
|||
|
| 2 1 1 1 | 21 21 5 4 | 145 186 | (+) 41955 | -0.007138 |
|
|||
|
| 2 1 1 1 | 22 21 5 4 | 146 186 | (+) 41956 | -0.007934 |
|
|||
|
| 2 1 1 1 | 23 21 5 4 | 147 186 | (-) 41957 | 0.009619 |
|
|||
|
| 2 1 1 1 | 24 21 5 4 | 148 186 | (+) 41958 | -0.009049 |
|
|||
|
| 2 1 1 1 | 26 21 5 4 | 150 186 | (+) 41960 | -0.005849 |
|
|||
|
| 2 1 1 1 | 27 21 5 4 | 151 186 | (+) 41961 | 0.006391 |
|
|||
|
| 2 1 1 1 | 29 21 5 4 | 153 186 | (+) 41963 | 0.004795 |
|
|||
|
| 2 1 1 1 | 29 23 1 4 | 29 188 | (+) 42291 | 0.008651 |
|
|||
|
| 2 1 1 1 | 1 23 2 4 | 32 188 | (-) 42294 | -0.009398 |
|
|||
|
| 2 1 1 1 | 2 23 2 4 | 33 188 | (+) 42295 | 0.007235 |
|
|||
|
| 2 1 1 1 | 8 23 2 4 | 39 188 | (-) 42301 | 0.005671 |
|
|||
|
| 2 1 1 1 | 16 24 5 4 | 140 189 | (+) 42628 | -0.007146 |
|
|||
|
| 2 1 1 1 | 17 24 5 4 | 141 189 | (+) 42629 | 0.005703 |
|
|||
|
| 2 1 1 1 | 19 24 5 4 | 143 189 | (-) 42631 | 0.007202 |
|
|||
|
| 1 1 2 1 | 1 39 1 2 | 156 94 | (-) 21174 | -0.005701 |
|
|||
|
| 1 1 2 1 | 29 39 1 2 | 184 94 | (-) 21202 | -0.006513 |
|
|||
|
| 1 1 2 1 | 32 39 1 2 | 187 94 | (-) 21205 | -0.005784 |
|
|||
|
| 1 1 2 1 | 8 30 1 3 | 163 140 | (-) 31577 | -0.005010 |
|
|||
|
| 1 1 2 1 | 48 30 1 3 | 203 140 | (-) 31617 | -0.016874 |
|
|||
|
| 1 1 2 1 | 49 30 1 3 | 204 140 | (-) 31618 | 0.015025 |
|
|||
|
| 1 1 2 1 | 50 30 1 3 | 205 140 | (+) 31619 | 0.015026 |
|
|||
|
| 1 1 2 1 | 50 30 1 3 | 205 140 | (-) 31619 | -0.021345 |
|
|||
|
| 1 1 2 1 | 51 30 1 3 | 206 140 | (+) 31620 | 0.009545 |
|
|||
|
| 1 1 2 1 | 51 30 1 3 | 206 140 | (-) 31620 | -0.012856 |
|
|||
|
| 1 1 2 1 | 55 30 1 3 | 210 140 | (+) 31624 | -0.007063 |
|
|||
|
| 1 1 2 1 | 55 30 1 3 | 210 140 | (-) 31624 | 0.007245 |
|
|||
|
| 1 1 2 1 | 49 31 1 3 | 204 141 | (-) 31844 | 0.011706 |
|
|||
|
| 1 1 2 1 | 53 31 1 3 | 208 141 | (-) 31848 | 0.007066 |
|
|||
|
| 1 1 2 1 | 54 31 1 3 | 209 141 | (-) 31849 | -0.008747 |
|
|||
|
| 1 1 2 1 | 45 33 1 3 | 200 143 | (-) 32292 | 0.006842 |
|
|||
|
| 4 1 3 1 | 1 30 1 3 | 211 140 | (-) 31625 | -0.005421 |
|
|||
|
| 4 1 3 1 | 3 31 1 3 | 213 141 | (-) 31853 | 0.004768 |
|
|||
|
| 4 1 3 1 | 6 31 1 3 | 216 141 | (-) 31856 | -0.007528 |
|
|||
|
| 4 1 3 1 | 10 31 1 3 | 220 141 | (-) 31860 | -0.005171 |
|
|||
|
| 4 3 1 1 | 7 16 3 3 | 39 78 | (-) 87135 | 0.009619 |
|
|||
|
| 4 3 1 1 | 8 16 3 3 | 40 78 | (-) 87136 | -0.009398 |
|
|||
|
| 4 3 1 1 | 9 16 3 3 | 41 78 | (-) 87137 | 0.007202 |
|
|||
|
| 4 3 1 1 | 2 19 5 3 | 66 81 | (-) 87588 | 0.005671 |
|
|||
|
| 4 3 1 1 | 10 10 5 4 | 74 103 | (-) 90720 | -0.005111 |
|
|||
|
| 4 1 1 3 | 14 7 3 1 | 46 178 | (-) 101342 | -0.004964 |
|
|||
|
| 4 1 1 3 | 15 7 3 1 | 47 178 | (-) 101343 | 0.006790 |
|
|||
|
| 4 1 1 3 | 16 7 3 1 | 48 178 | (-) 101344 | -0.005972 |
|
|||
|
| 4 1 1 3 | 1 7 4 1 | 49 178 | (-) 101345 | 0.005460 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9816
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198581
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.004756
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 108480
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 15 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 0.4167640420 11.3407264728
|
|||
|
2 0.5372165029 14.6184046652
|
|||
|
3 0.6588179148 17.9273474043
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -112.240727824630639
|
|||
|
@@ 3 2 -112.120275363736781
|
|||
|
@@ 3 3 -111.998673951859274
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.3407 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.0737 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.9263 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.3931
|
|||
|
|
|||
|
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 | | 0.941946 |
|
|||
|
| 3 1 | 2 5 | 126 | | -0.197379 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 29 22 1 4 | 29 187 | 42065 | 0.050831 |
|
|||
|
| 3 1 1 1 | 29 22 2 4 | 60 187 | 42096 | 0.054080 |
|
|||
|
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.068409 |
|
|||
|
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.098324 |
|
|||
|
| 1 1 3 1 | 34 21 1 4 | 205 186 | 42015 | 0.073075 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9754
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195011
|
|||
|
|
|||
|
Printed all double excitations greater than 0.044390
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.6184 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.3069 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.6931 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.1066
|
|||
|
|
|||
|
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 | | 0.212873 |
|
|||
|
| 3 1 | 2 5 | 126 | | 0.930385 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 26 23 3 4 | 88 188 | 42350 | -0.040159 |
|
|||
|
| 3 1 1 1 | 16 23 5 4 | 140 188 | 42402 | 0.049997 |
|
|||
|
| 4 1 2 1 | 16 23 1 4 | 171 188 | 42433 | 0.072173 |
|
|||
|
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.049183 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9606
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196272
|
|||
|
|
|||
|
Printed all double excitations greater than 0.038435
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.9273 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.0159 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.9841 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.3662
|
|||
|
|
|||
|
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 | | 0.860783 |
|
|||
|
| 3 1 | 2 4 | 95 | | -0.361384 |
|
|||
|
| 3 1 | 3 4 | 96 | | 0.231081 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.060611 |
|
|||
|
| 3 1 1 1 | 10 31 1 3 | 10 141 | 31650 | 0.055061 |
|
|||
|
| 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | 0.047237 |
|
|||
|
| 1 1 3 1 | 34 30 1 3 | 205 140 | 31619 | 0.050442 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9677
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194952
|
|||
|
|
|||
|
Printed all double excitations greater than 0.044650
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 216734
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 18 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 0.3496737867 9.5151077590
|
|||
|
2 0.4947269313 13.4622046068
|
|||
|
3 0.6259028002 17.0316815747
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -112.307818079931948
|
|||
|
@@ 3 2 -112.162764935361281
|
|||
|
@@ 3 3 -112.031589066454416
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.5151 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.2337 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1131 % / 0.6531 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.3799
|
|||
|
|
|||
|
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 | | 0.807781 |
|
|||
|
| 3 1 | 2 5 | 126 | | -0.514525 |
|
|||
|
| 3 1 | 3 5 | 127 | | 0.260218 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | -0.020959 |
|
|||
|
| 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.019723 |
|
|||
|
| 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | -0.028953 |
|
|||
|
| 1 1 3 1 | 34 21 1 4 | 205 186 | (-) 42015 | -0.023114 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9936
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199232
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.017507
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.4622 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8816 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1701 % / 0.9483 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.4027
|
|||
|
|
|||
|
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 | | 0.554270 |
|
|||
|
| 3 1 | 2 5 | 126 | | 0.792504 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | -0.026303 |
|
|||
|
| 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.027013 |
|
|||
|
| 3 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | -0.030851 |
|
|||
|
| 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | -0.025793 |
|
|||
|
| 1 1 3 1 | 34 21 1 4 | 205 186 | (-) 42015 | -0.022505 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9689
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198878
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021151
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.0317 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.5862 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3326 % / 1.0812 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.3506
|
|||
|
|
|||
|
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 | | 0.784911 |
|
|||
|
| 3 1 | 2 4 | 95 | | -0.514745 |
|
|||
|
| 3 1 | 3 4 | 96 | | 0.270240 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 29 39 5 2 | 153 94 | (-) 21171 | -0.006513 |
|
|||
|
| 3 1 1 1 | 11 30 2 3 | 42 140 | (-) 31456 | 0.006759 |
|
|||
|
| 3 1 1 1 | 16 30 2 3 | 47 140 | (+) 31461 | 0.005489 |
|
|||
|
| 3 1 1 1 | 23 30 2 3 | 54 140 | (+) 31468 | -0.005340 |
|
|||
|
| 3 1 1 1 | 31 30 3 3 | 93 140 | (-) 31507 | -0.020003 |
|
|||
|
| 3 1 1 1 | 2 30 4 3 | 95 140 | (-) 31509 | 0.009144 |
|
|||
|
| 3 1 1 1 | 4 30 4 3 | 97 140 | (-) 31511 | -0.011708 |
|
|||
|
| 3 1 1 1 | 5 30 4 3 | 98 140 | (-) 31512 | 0.015883 |
|
|||
|
| 3 1 1 1 | 7 30 4 3 | 100 140 | (-) 31514 | -0.006575 |
|
|||
|
| 3 1 1 1 | 9 30 4 3 | 102 140 | (-) 31516 | -0.008339 |
|
|||
|
| 3 1 1 1 | 12 30 4 3 | 105 140 | (-) 31519 | 0.013325 |
|
|||
|
| 3 1 1 1 | 16 30 4 3 | 109 140 | (-) 31523 | 0.008029 |
|
|||
|
| 3 1 1 1 | 25 30 5 3 | 149 140 | (-) 31563 | -0.010064 |
|
|||
|
| 3 1 1 1 | 26 30 5 3 | 150 140 | (-) 31564 | -0.007143 |
|
|||
|
| 3 1 1 1 | 27 30 5 3 | 151 140 | (-) 31565 | 0.005111 |
|
|||
|
| 3 1 1 1 | 28 30 5 3 | 152 140 | (-) 31566 | -0.007033 |
|
|||
|
| 3 1 1 1 | 30 30 5 3 | 154 140 | (-) 31568 | -0.007695 |
|
|||
|
| 3 1 1 1 | 31 30 5 3 | 155 140 | (-) 31569 | 0.008518 |
|
|||
|
| 3 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.016874 |
|
|||
|
| 3 1 1 1 | 9 31 1 3 | 9 141 | (-) 31649 | 0.015025 |
|
|||
|
| 3 1 1 1 | 10 31 1 3 | 10 141 | (+) 31650 | 0.015026 |
|
|||
|
| 3 1 1 1 | 10 31 1 3 | 10 141 | (-) 31650 | -0.021345 |
|
|||
|
| 3 1 1 1 | 11 31 1 3 | 11 141 | (+) 31651 | -0.009545 |
|
|||
|
| 3 1 1 1 | 11 31 1 3 | 11 141 | (-) 31651 | 0.012856 |
|
|||
|
| 3 1 1 1 | 15 31 1 3 | 15 141 | (+) 31655 | -0.007063 |
|
|||
|
| 3 1 1 1 | 15 31 1 3 | 15 141 | (-) 31655 | 0.007245 |
|
|||
|
| 3 1 1 1 | 16 31 1 3 | 16 141 | (-) 31656 | -0.005421 |
|
|||
|
| 3 1 1 1 | 2 32 2 3 | 33 142 | (-) 31899 | 0.010227 |
|
|||
|
| 3 1 1 1 | 3 32 2 3 | 34 142 | (-) 31900 | -0.007131 |
|
|||
|
| 3 1 1 1 | 6 32 2 3 | 37 142 | (-) 31903 | 0.005703 |
|
|||
|
| 3 1 1 1 | 26 32 3 3 | 88 142 | (-) 31954 | 0.012386 |
|
|||
|
| 3 1 1 1 | 27 32 3 3 | 89 142 | (-) 31955 | -0.014906 |
|
|||
|
| 3 1 1 1 | 28 32 3 3 | 90 142 | (-) 31956 | 0.014307 |
|
|||
|
| 3 1 1 1 | 29 32 3 3 | 91 142 | (-) 31957 | 0.008513 |
|
|||
|
| 3 1 1 1 | 30 32 3 3 | 92 142 | (-) 31958 | -0.006484 |
|
|||
|
| 3 1 1 1 | 2 32 4 3 | 95 142 | (-) 31961 | -0.005140 |
|
|||
|
| 3 1 1 1 | 26 32 4 3 | 119 142 | (-) 31985 | 0.006253 |
|
|||
|
| 3 1 1 1 | 27 32 4 3 | 120 142 | (-) 31986 | -0.012795 |
|
|||
|
| 3 1 1 1 | 28 32 4 3 | 121 142 | (-) 31987 | 0.013348 |
|
|||
|
| 3 1 1 1 | 29 32 4 3 | 122 142 | (+) 31988 | 0.005430 |
|
|||
|
| 3 1 1 1 | 29 32 4 3 | 122 142 | (-) 31988 | -0.008000 |
|
|||
|
| 3 1 1 1 | 30 32 4 3 | 123 142 | (-) 31989 | -0.006868 |
|
|||
|
| 3 1 1 1 | 2 32 5 3 | 126 142 | (-) 31992 | -0.005215 |
|
|||
|
| 3 1 1 1 | 20 33 5 3 | 144 143 | (-) 32236 | -0.007152 |
|
|||
|
| 3 1 1 1 | 21 33 5 3 | 145 143 | (-) 32237 | 0.007088 |
|
|||
|
| 3 1 1 1 | 5 34 1 3 | 5 144 | (-) 32323 | 0.006842 |
|
|||
|
| 3 1 1 1 | 22 35 4 3 | 115 145 | (-) 32659 | -0.004902 |
|
|||
|
| 3 1 1 1 | 17 36 5 3 | 141 146 | (-) 32911 | -0.007236 |
|
|||
|
| 3 1 1 1 | 22 36 5 3 | 146 146 | (-) 32916 | -0.006666 |
|
|||
|
| 3 1 1 1 | 19 38 4 3 | 112 148 | (-) 33334 | -0.005420 |
|
|||
|
| 3 1 1 1 | 20 21 5 4 | 144 186 | (+) 41954 | -0.005858 |
|
|||
|
| 3 1 1 1 | 21 21 5 4 | 145 186 | (+) 41955 | -0.007138 |
|
|||
|
| 3 1 1 1 | 22 21 5 4 | 146 186 | (+) 41956 | -0.007934 |
|
|||
|
| 3 1 1 1 | 23 21 5 4 | 147 186 | (-) 41957 | -0.009619 |
|
|||
|
| 3 1 1 1 | 24 21 5 4 | 148 186 | (+) 41958 | -0.009049 |
|
|||
|
| 3 1 1 1 | 26 21 5 4 | 150 186 | (+) 41960 | -0.005849 |
|
|||
|
| 3 1 1 1 | 27 21 5 4 | 151 186 | (+) 41961 | 0.006391 |
|
|||
|
| 3 1 1 1 | 29 21 5 4 | 153 186 | (+) 41963 | 0.004795 |
|
|||
|
| 3 1 1 1 | 29 23 1 4 | 29 188 | (+) 42291 | 0.008651 |
|
|||
|
| 3 1 1 1 | 1 23 2 4 | 32 188 | (-) 42294 | 0.009398 |
|
|||
|
| 3 1 1 1 | 2 23 2 4 | 33 188 | (+) 42295 | 0.007235 |
|
|||
|
| 3 1 1 1 | 8 23 2 4 | 39 188 | (-) 42301 | -0.005671 |
|
|||
|
| 3 1 1 1 | 16 24 5 4 | 140 189 | (+) 42628 | -0.007146 |
|
|||
|
| 3 1 1 1 | 17 24 5 4 | 141 189 | (+) 42629 | 0.005703 |
|
|||
|
| 3 1 1 1 | 19 24 5 4 | 143 189 | (-) 42631 | -0.007202 |
|
|||
|
| 4 1 2 1 | 1 39 1 2 | 156 94 | (-) 21174 | -0.005784 |
|
|||
|
| 4 1 2 1 | 8 30 1 3 | 163 140 | (-) 31577 | -0.005010 |
|
|||
|
| 1 1 3 1 | 13 39 1 2 | 184 94 | (-) 21202 | -0.005702 |
|
|||
|
| 1 1 3 1 | 16 39 1 2 | 187 94 | (-) 21205 | -0.005701 |
|
|||
|
| 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | -0.021335 |
|
|||
|
| 1 1 3 1 | 33 30 1 3 | 204 140 | (-) 31618 | 0.017399 |
|
|||
|
| 1 1 3 1 | 34 30 1 3 | 205 140 | (-) 31619 | -0.022766 |
|
|||
|
| 1 1 3 1 | 35 30 1 3 | 206 140 | (-) 31620 | -0.013395 |
|
|||
|
| 1 1 3 1 | 36 30 1 3 | 207 140 | (-) 31621 | 0.005140 |
|
|||
|
| 1 1 3 1 | 39 30 1 3 | 210 140 | (-) 31624 | 0.007665 |
|
|||
|
| 1 1 3 1 | 40 30 1 3 | 211 140 | (-) 31625 | -0.005902 |
|
|||
|
| 1 1 3 1 | 33 31 1 3 | 204 141 | (-) 31844 | 0.011706 |
|
|||
|
| 1 1 3 1 | 37 31 1 3 | 208 141 | (-) 31848 | 0.007066 |
|
|||
|
| 1 1 3 1 | 38 31 1 3 | 209 141 | (-) 31849 | -0.008747 |
|
|||
|
| 1 1 3 1 | 42 31 1 3 | 213 141 | (-) 31853 | 0.004768 |
|
|||
|
| 1 1 3 1 | 45 31 1 3 | 216 141 | (-) 31856 | -0.007528 |
|
|||
|
| 1 1 3 1 | 49 31 1 3 | 220 141 | (-) 31860 | -0.005171 |
|
|||
|
| 1 1 3 1 | 29 33 1 3 | 200 143 | (-) 32292 | 0.008825 |
|
|||
|
| 4 2 1 1 | 7 16 3 3 | 39 78 | (-) 87135 | 0.009619 |
|
|||
|
| 4 2 1 1 | 8 16 3 3 | 40 78 | (-) 87136 | -0.009398 |
|
|||
|
| 4 2 1 1 | 9 16 3 3 | 41 78 | (-) 87137 | 0.007202 |
|
|||
|
| 4 2 1 1 | 2 19 5 3 | 66 81 | (-) 87588 | 0.005671 |
|
|||
|
| 4 2 1 1 | 10 10 5 4 | 74 103 | (-) 90720 | -0.005111 |
|
|||
|
| 4 2 1 1 | 1 5 1 5 | 1 129 | (+) 94339 | -0.008550 |
|
|||
|
| 4 2 1 1 | 1 5 1 5 | 1 129 | (-) 94339 | -0.005460 |
|
|||
|
| 4 2 1 1 | 3 5 1 5 | 3 129 | (+) 94341 | 0.004848 |
|
|||
|
| 4 2 1 1 | 5 5 1 5 | 5 129 | (+) 94343 | 0.005269 |
|
|||
|
| 4 2 1 1 | 9 8 2 5 | 25 132 | (+) 94789 | 0.006059 |
|
|||
|
| 3 2 2 1 | 2 6 1 5 | 82 130 | (+) 94562 | 0.008473 |
|
|||
|
| 3 2 2 1 | 3 6 1 5 | 83 130 | (+) 94563 | -0.009385 |
|
|||
|
| 3 2 2 1 | 4 6 1 5 | 84 130 | (+) 94564 | 0.010042 |
|
|||
|
| 3 2 2 1 | 5 6 1 5 | 85 130 | (+) 94565 | 0.005250 |
|
|||
|
| 2 2 3 1 | 29 4 1 5 | 140 128 | (+) 94336 | -0.015816 |
|
|||
|
| 2 2 3 1 | 29 4 1 5 | 140 128 | (-) 94336 | -0.004964 |
|
|||
|
| 2 2 3 1 | 30 4 1 5 | 141 128 | (+) 94337 | 0.010347 |
|
|||
|
| 2 2 3 1 | 30 4 1 5 | 141 128 | (-) 94337 | 0.006790 |
|
|||
|
| 2 2 3 1 | 31 4 1 5 | 142 128 | (+) 94338 | -0.017350 |
|
|||
|
| 2 2 3 1 | 31 4 1 5 | 142 128 | (-) 94338 | -0.005972 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9816
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198581
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.004756
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 99072
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 21 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 0.6929875818 18.8571513415
|
|||
|
2 0.6933472055 18.8669371985
|
|||
|
3 0.7249078304 19.7257454910
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -111.964504284855010
|
|||
|
@@ 4 2 -111.964144661215130
|
|||
|
@@ 4 3 -111.932584036225478
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.8572 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.3953 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.6047 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.1712
|
|||
|
|
|||
|
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 | | 0.571529 |
|
|||
|
| 2 3 | 2 1 | 113 | | -0.337334 |
|
|||
|
| 3 2 | 1 1 | 81 | | -0.571529 |
|
|||
|
| 3 2 | 2 1 | 82 | | 0.337334 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 2 1 4 3 | 95 63 | 14107 | -0.008044 |
|
|||
|
| 3 2 1 1 | 3 1 5 3 | 127 63 | 14139 | 0.008054 |
|
|||
|
| 3 2 1 1 | 1 2 3 4 | 63 95 | 21307 | 0.008044 |
|
|||
|
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.025811 |
|
|||
|
| 3 2 1 1 | 3 1 5 5 | 127 125 | 28151 | 0.017273 |
|
|||
|
| 3 2 1 1 | 5 1 5 5 | 129 125 | 28153 | -0.009669 |
|
|||
|
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.025811 |
|
|||
|
| 3 2 1 1 | 1 3 3 5 | 63 127 | 28539 | -0.008054 |
|
|||
|
| 3 2 1 1 | 1 3 5 5 | 125 127 | 28601 | -0.017273 |
|
|||
|
| 3 2 1 1 | 1 5 5 5 | 125 129 | 29053 | 0.009669 |
|
|||
|
| 4 2 2 1 | 9 1 1 3 | 164 63 | 14176 | -0.010403 |
|
|||
|
| 4 2 2 1 | 2 1 1 5 | 157 125 | 28181 | -0.008272 |
|
|||
|
| 4 2 2 1 | 4 1 1 5 | 159 125 | 28183 | 0.017200 |
|
|||
|
| 4 2 2 1 | 11 1 1 5 | 166 125 | 28190 | -0.008630 |
|
|||
|
| 4 2 2 1 | 4 2 1 5 | 159 126 | 28409 | -0.015723 |
|
|||
|
| 4 2 2 1 | 11 2 1 5 | 166 126 | 28416 | 0.009620 |
|
|||
|
| 4 2 2 1 | 4 3 1 5 | 159 127 | 28635 | 0.011739 |
|
|||
|
| 1 2 3 1 | 41 1 1 3 | 212 63 | 14224 | -0.010403 |
|
|||
|
| 1 2 3 1 | 40 1 1 5 | 211 125 | 28235 | -0.017200 |
|
|||
|
| 1 2 3 1 | 42 1 1 5 | 213 125 | 28237 | 0.008630 |
|
|||
|
| 1 2 3 1 | 40 2 1 5 | 211 126 | 28461 | 0.015723 |
|
|||
|
| 1 2 3 1 | 42 2 1 5 | 213 126 | 28463 | -0.009620 |
|
|||
|
| 1 2 3 1 | 40 3 1 5 | 211 127 | 28687 | -0.011739 |
|
|||
|
| 3 1 1 2 | 1 1 5 1 | 125 156 | 35155 | 0.017200 |
|
|||
|
| 3 1 1 2 | 2 1 5 1 | 126 156 | 35156 | -0.015723 |
|
|||
|
| 3 1 1 2 | 3 1 5 1 | 127 156 | 35157 | 0.011739 |
|
|||
|
| 3 1 1 2 | 1 2 3 1 | 63 157 | 35319 | 0.010403 |
|
|||
|
| 3 1 1 2 | 1 3 5 1 | 125 158 | 35607 | -0.008630 |
|
|||
|
| 3 1 1 2 | 2 3 5 1 | 126 158 | 35608 | 0.009620 |
|
|||
|
| 3 1 1 2 | 1 18 5 1 | 125 173 | 38997 | 0.008272 |
|
|||
|
| 3 1 1 2 | 1 20 5 1 | 125 175 | 39449 | 0.017200 |
|
|||
|
| 3 1 1 2 | 2 20 5 1 | 126 175 | 39450 | -0.015723 |
|
|||
|
| 3 1 1 2 | 3 20 5 1 | 127 175 | 39451 | 0.011739 |
|
|||
|
| 3 1 1 2 | 1 25 3 1 | 63 180 | 40517 | -0.010403 |
|
|||
|
| 3 1 1 2 | 1 27 5 1 | 125 182 | 41031 | -0.008630 |
|
|||
|
| 3 1 1 2 | 2 27 5 1 | 126 182 | 41032 | 0.009620 |
|
|||
|
| 4 1 1 1 | 7 45 1 3 | 7 155 | 72951 | -0.011934 |
|
|||
|
| 4 1 1 1 | 8 45 1 3 | 8 155 | 72952 | 0.009233 |
|
|||
|
| 4 1 1 1 | 4 27 1 4 | 4 192 | 78202 | -0.015459 |
|
|||
|
| 4 1 1 1 | 6 27 1 4 | 6 192 | 78204 | 0.012907 |
|
|||
|
| 4 1 1 1 | 9 27 1 4 | 9 192 | 78207 | 0.007805 |
|
|||
|
| 4 1 1 1 | 11 27 1 4 | 11 192 | 78209 | -0.011751 |
|
|||
|
| 4 1 1 1 | 12 27 4 4 | 60 192 | 78258 | -0.025940 |
|
|||
|
| 4 1 1 1 | 13 27 4 4 | 61 192 | 78259 | -0.011842 |
|
|||
|
| 4 1 1 1 | 14 27 4 4 | 62 192 | 78260 | 0.011934 |
|
|||
|
| 4 1 1 1 | 15 27 4 4 | 63 192 | 78261 | -0.011634 |
|
|||
|
| 4 1 1 1 | 1 27 5 4 | 65 192 | 78263 | -0.018422 |
|
|||
|
| 4 1 1 1 | 2 27 5 4 | 66 192 | 78264 | 0.015251 |
|
|||
|
| 4 1 1 1 | 10 27 5 4 | 74 192 | 78272 | -0.008316 |
|
|||
|
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.026477 |
|
|||
|
| 4 1 1 1 | 4 28 1 4 | 4 193 | 78344 | 0.008607 |
|
|||
|
| 4 1 1 1 | 5 28 1 4 | 5 193 | 78345 | -0.024768 |
|
|||
|
| 4 1 1 1 | 6 28 1 4 | 6 193 | 78346 | 0.009375 |
|
|||
|
| 4 1 1 1 | 8 28 1 4 | 8 193 | 78348 | 0.010405 |
|
|||
|
| 4 1 1 1 | 9 30 2 4 | 25 195 | 78649 | 0.014147 |
|
|||
|
| 4 1 1 1 | 10 30 2 4 | 26 195 | 78650 | -0.010838 |
|
|||
|
| 4 1 1 1 | 11 30 2 4 | 27 195 | 78651 | 0.017536 |
|
|||
|
| 4 1 1 1 | 14 30 2 4 | 30 195 | 78654 | -0.008489 |
|
|||
|
| 4 1 1 1 | 8 30 4 4 | 56 195 | 78680 | 0.012257 |
|
|||
|
| 4 1 1 1 | 9 30 4 4 | 57 195 | 78681 | -0.010838 |
|
|||
|
| 4 1 1 1 | 10 30 4 4 | 58 195 | 78682 | 0.013377 |
|
|||
|
| 4 1 1 1 | 2 45 3 5 | 34 265 | 88598 | -0.008104 |
|
|||
|
| 4 1 1 1 | 1 46 1 5 | 1 266 | 88707 | 0.011934 |
|
|||
|
| 4 1 1 1 | 2 46 1 5 | 2 266 | 88708 | 0.011634 |
|
|||
|
| 4 1 1 1 | 4 46 1 5 | 4 266 | 88710 | 0.018422 |
|
|||
|
| 4 1 1 1 | 5 46 1 5 | 5 266 | 88711 | -0.015251 |
|
|||
|
| 4 1 1 1 | 13 46 1 5 | 13 266 | 88719 | 0.008316 |
|
|||
|
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | 0.026477 |
|
|||
|
| 4 1 1 1 | 6 46 4 5 | 54 266 | 88760 | -0.008607 |
|
|||
|
| 4 1 1 1 | 7 46 4 5 | 55 266 | 88761 | 0.024768 |
|
|||
|
| 4 1 1 1 | 8 46 4 5 | 56 266 | 88762 | 0.009375 |
|
|||
|
| 4 1 1 1 | 10 46 4 5 | 58 266 | 88764 | -0.010405 |
|
|||
|
| 4 1 1 1 | 3 48 4 5 | 51 268 | 89041 | -0.008558 |
|
|||
|
| 4 1 1 1 | 6 48 4 5 | 54 268 | 89044 | -0.009233 |
|
|||
|
| 4 1 1 1 | 7 48 4 5 | 55 268 | 89045 | -0.008458 |
|
|||
|
| 4 1 1 1 | 2 51 2 5 | 18 271 | 89434 | -0.008496 |
|
|||
|
| 4 1 1 1 | 5 55 5 5 | 69 275 | 90053 | 0.008659 |
|
|||
|
| 4 1 1 1 | 10 55 5 5 | 74 275 | 90058 | 0.008783 |
|
|||
|
| 3 1 2 1 | 15 26 1 4 | 95 191 | 78151 | 0.008104 |
|
|||
|
| 3 1 2 1 | 30 32 1 4 | 110 197 | 79018 | 0.008496 |
|
|||
|
| 3 1 2 1 | 5 45 1 5 | 85 265 | 88649 | 0.015459 |
|
|||
|
| 3 1 2 1 | 7 45 1 5 | 87 265 | 88651 | -0.012907 |
|
|||
|
| 3 1 2 1 | 10 45 1 5 | 90 265 | 88654 | -0.007805 |
|
|||
|
| 3 1 2 1 | 12 45 1 5 | 92 265 | 88656 | 0.011751 |
|
|||
|
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | 0.026477 |
|
|||
|
| 3 1 2 1 | 6 46 1 5 | 86 266 | 88792 | 0.028854 |
|
|||
|
| 3 1 2 1 | 7 46 1 5 | 87 266 | 88793 | -0.009505 |
|
|||
|
| 3 1 2 1 | 9 46 1 5 | 89 266 | 88795 | -0.013926 |
|
|||
|
| 3 1 2 1 | 26 48 1 5 | 106 268 | 89096 | -0.012257 |
|
|||
|
| 3 1 2 1 | 27 48 1 5 | 107 268 | 89097 | 0.010838 |
|
|||
|
| 3 1 2 1 | 28 48 1 5 | 108 268 | 89098 | -0.013377 |
|
|||
|
| 2 1 3 1 | 7 44 1 3 | 118 154 | 72920 | 0.011934 |
|
|||
|
| 2 1 3 1 | 8 44 1 3 | 119 154 | 72921 | -0.009233 |
|
|||
|
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.026477 |
|
|||
|
| 2 1 3 1 | 5 27 1 4 | 116 192 | 78314 | -0.028854 |
|
|||
|
| 2 1 3 1 | 6 27 1 4 | 117 192 | 78315 | -0.009505 |
|
|||
|
| 2 1 3 1 | 8 27 1 4 | 119 192 | 78317 | 0.013926 |
|
|||
|
| 2 1 3 1 | 1 29 1 4 | 112 194 | 78594 | 0.008558 |
|
|||
|
| 2 1 3 1 | 4 29 1 4 | 115 194 | 78597 | -0.009233 |
|
|||
|
| 2 1 3 1 | 5 29 1 4 | 116 194 | 78598 | 0.008458 |
|
|||
|
| 2 1 3 1 | 19 36 1 4 | 130 201 | 79606 | -0.008659 |
|
|||
|
| 2 1 3 1 | 24 36 1 4 | 135 201 | 79611 | -0.008783 |
|
|||
|
| 2 1 3 1 | 30 45 1 5 | 141 265 | 88705 | 0.025940 |
|
|||
|
| 2 1 3 1 | 31 45 1 5 | 142 265 | 88706 | 0.011842 |
|
|||
|
| 2 1 3 1 | 26 48 1 5 | 137 268 | 89127 | -0.014147 |
|
|||
|
| 2 1 3 1 | 27 48 1 5 | 138 268 | 89128 | 0.010838 |
|
|||
|
| 2 1 3 1 | 28 48 1 5 | 139 268 | 89129 | -0.017536 |
|
|||
|
| 2 1 3 1 | 31 48 1 5 | 142 268 | 89132 | 0.008489 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9500
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196362
|
|||
|
|
|||
|
Printed all double excitations greater than 0.007594
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.8669 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 93.8165 %
|
|||
|
|
|||
|
Double Excitation Contribution : 6.1835 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.8951
|
|||
|
|
|||
|
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 | | 0.566891 |
|
|||
|
| 2 3 | 2 1 | 113 | | -0.326497 |
|
|||
|
| 3 2 | 1 1 | 81 | | 0.566891 |
|
|||
|
| 3 2 | 2 1 | 82 | | -0.326497 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.072364 |
|
|||
|
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | 0.073488 |
|
|||
|
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.073488 |
|
|||
|
| 3 2 1 1 | 2 2 5 5 | 126 126 | 28376 | -0.056378 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9355
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193718
|
|||
|
|
|||
|
Printed all double excitations greater than 0.049733
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.7257 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.0983 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.9017 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.9930
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 5 | 65 | | 0.959746 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.072412 |
|
|||
|
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | 0.056563 |
|
|||
|
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.056563 |
|
|||
|
| 3 2 1 1 | 2 2 5 5 | 126 126 | 28376 | -0.054900 |
|
|||
|
| 4 1 1 1 | 15 44 4 3 | 63 154 | 72865 | -0.069600 |
|
|||
|
| 4 1 1 1 | 16 44 4 3 | 64 154 | 72866 | 0.082526 |
|
|||
|
| 4 1 1 1 | 3 44 5 3 | 67 154 | 72869 | -0.051288 |
|
|||
|
| 4 1 1 1 | 5 44 5 3 | 69 154 | 72871 | 0.068521 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9771
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194009
|
|||
|
|
|||
|
Printed all double excitations greater than 0.048587
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 198002
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 24 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 0.6623669090 18.0239204496
|
|||
|
2 0.6871494809 18.6982885341
|
|||
|
3 0.7158264252 19.4786278831
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -111.995124957636648
|
|||
|
@@ 4 2 -111.970342385779873
|
|||
|
@@ 4 3 -111.941665441492162
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.0239 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0982 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1958 % / 0.7061 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.4825
|
|||
|
|
|||
|
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 | | 0.516240 |
|
|||
|
| 2 3 | 2 1 | 113 | | -0.346737 |
|
|||
|
| 2 3 | 3 1 | 114 | | 0.199924 |
|
|||
|
| 3 2 | 1 1 | 81 | | 0.516240 |
|
|||
|
| 3 2 | 2 1 | 82 | | -0.346737 |
|
|||
|
| 3 2 | 3 1 | 83 | | 0.199924 |
|
|||
|
| 4 1 | 1 5 | 65 | | -0.337524 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | -0.007043 |
|
|||
|
| 3 2 1 1 | 3 1 5 5 | 127 125 | (-) 28151 | 0.005271 |
|
|||
|
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | 0.007043 |
|
|||
|
| 3 2 1 1 | 1 3 5 5 | 125 127 | (-) 28601 | -0.005271 |
|
|||
|
| 4 2 2 1 | 9 1 1 3 | 164 63 | (-) 14176 | -0.004069 |
|
|||
|
| 4 2 2 1 | 4 1 1 5 | 159 125 | (-) 28183 | -0.005265 |
|
|||
|
| 4 2 2 1 | 4 2 1 5 | 159 126 | (-) 28409 | 0.005006 |
|
|||
|
| 4 2 2 1 | 4 3 1 5 | 159 127 | (-) 28635 | -0.004513 |
|
|||
|
| 1 2 3 1 | 41 1 1 3 | 212 63 | (-) 14224 | -0.004686 |
|
|||
|
| 1 2 3 1 | 40 2 1 5 | 211 126 | (+) 28461 | 0.006391 |
|
|||
|
| 1 2 3 1 | 42 2 1 5 | 213 126 | (-) 28463 | -0.003864 |
|
|||
|
| 3 1 1 2 | 2 1 5 1 | 126 156 | (+) 35156 | 0.006391 |
|
|||
|
| 3 1 1 2 | 1 2 3 1 | 63 157 | (-) 35319 | 0.004686 |
|
|||
|
| 3 1 1 2 | 2 3 5 1 | 126 158 | (-) 35608 | 0.003864 |
|
|||
|
| 3 1 1 2 | 1 20 5 1 | 125 175 | (-) 39449 | -0.005265 |
|
|||
|
| 3 1 1 2 | 2 20 5 1 | 126 175 | (-) 39450 | 0.005006 |
|
|||
|
| 3 1 1 2 | 3 20 5 1 | 127 175 | (-) 39451 | -0.004513 |
|
|||
|
| 3 1 1 2 | 1 25 3 1 | 63 180 | (-) 40517 | -0.004069 |
|
|||
|
| 4 1 1 1 | 15 44 4 3 | 63 154 | (-) 72865 | -0.008276 |
|
|||
|
| 4 1 1 1 | 16 44 4 3 | 64 154 | (-) 72866 | 0.012177 |
|
|||
|
| 4 1 1 1 | 3 44 5 3 | 67 154 | (-) 72869 | -0.005754 |
|
|||
|
| 4 1 1 1 | 5 44 5 3 | 69 154 | (-) 72871 | 0.009413 |
|
|||
|
| 4 1 1 1 | 10 44 5 3 | 74 154 | (-) 72876 | -0.005733 |
|
|||
|
| 4 1 1 1 | 8 45 1 3 | 8 155 | (-) 72952 | 0.009148 |
|
|||
|
| 4 1 1 1 | 11 45 1 3 | 11 155 | (-) 72955 | 0.005002 |
|
|||
|
| 4 1 1 1 | 4 27 1 4 | 4 192 | (+) 78202 | 0.006038 |
|
|||
|
| 4 1 1 1 | 4 27 1 4 | 4 192 | (-) 78202 | -0.006802 |
|
|||
|
| 4 1 1 1 | 6 27 1 4 | 6 192 | (+) 78204 | -0.004218 |
|
|||
|
| 4 1 1 1 | 6 27 1 4 | 6 192 | (-) 78204 | 0.005617 |
|
|||
|
| 4 1 1 1 | 11 27 1 4 | 11 192 | (+) 78209 | 0.003943 |
|
|||
|
| 4 1 1 1 | 11 27 1 4 | 11 192 | (-) 78209 | -0.005138 |
|
|||
|
| 4 1 1 1 | 12 27 4 4 | 60 192 | (+) 78258 | 0.007739 |
|
|||
|
| 4 1 1 1 | 12 27 4 4 | 60 192 | (-) 78258 | -0.010894 |
|
|||
|
| 4 1 1 1 | 13 27 4 4 | 61 192 | (+) 78259 | 0.005908 |
|
|||
|
| 4 1 1 1 | 13 27 4 4 | 61 192 | (-) 78259 | -0.005414 |
|
|||
|
| 4 1 1 1 | 14 27 4 4 | 62 192 | (-) 78260 | 0.005391 |
|
|||
|
| 4 1 1 1 | 15 27 4 4 | 63 192 | (+) 78261 | 0.005950 |
|
|||
|
| 4 1 1 1 | 15 27 4 4 | 63 192 | (-) 78261 | -0.005435 |
|
|||
|
| 4 1 1 1 | 1 27 5 4 | 65 192 | (+) 78263 | 0.005535 |
|
|||
|
| 4 1 1 1 | 1 27 5 4 | 65 192 | (-) 78263 | -0.007695 |
|
|||
|
| 4 1 1 1 | 2 27 5 4 | 66 192 | (+) 78264 | -0.005391 |
|
|||
|
| 4 1 1 1 | 2 27 5 4 | 66 192 | (-) 78264 | 0.006698 |
|
|||
|
| 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | -0.008873 |
|
|||
|
| 4 1 1 1 | 5 28 1 4 | 5 193 | (+) 78345 | 0.007515 |
|
|||
|
| 4 1 1 1 | 5 28 1 4 | 5 193 | (-) 78345 | -0.009898 |
|
|||
|
| 4 1 1 1 | 6 28 1 4 | 6 193 | (+) 78346 | -0.004509 |
|
|||
|
| 4 1 1 1 | 8 28 1 4 | 8 193 | (-) 78348 | 0.004491 |
|
|||
|
| 4 1 1 1 | 9 30 2 4 | 25 195 | (-) 78649 | 0.006891 |
|
|||
|
| 4 1 1 1 | 10 30 2 4 | 26 195 | (-) 78650 | -0.004068 |
|
|||
|
| 4 1 1 1 | 11 30 2 4 | 27 195 | (-) 78651 | 0.008279 |
|
|||
|
| 4 1 1 1 | 8 30 4 4 | 56 195 | (-) 78680 | 0.005183 |
|
|||
|
| 4 1 1 1 | 9 30 4 4 | 57 195 | (-) 78681 | -0.005012 |
|
|||
|
| 4 1 1 1 | 10 30 4 4 | 58 195 | (-) 78682 | 0.006804 |
|
|||
|
| 4 1 1 1 | 1 46 1 5 | 1 266 | (-) 88707 | -0.005391 |
|
|||
|
| 4 1 1 1 | 2 46 1 5 | 2 266 | (+) 88708 | 0.005950 |
|
|||
|
| 4 1 1 1 | 2 46 1 5 | 2 266 | (-) 88708 | -0.005435 |
|
|||
|
| 4 1 1 1 | 4 46 1 5 | 4 266 | (+) 88710 | 0.005535 |
|
|||
|
| 4 1 1 1 | 4 46 1 5 | 4 266 | (-) 88710 | -0.007695 |
|
|||
|
| 4 1 1 1 | 5 46 1 5 | 5 266 | (+) 88711 | -0.005391 |
|
|||
|
| 4 1 1 1 | 5 46 1 5 | 5 266 | (-) 88711 | 0.006698 |
|
|||
|
| 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | -0.008873 |
|
|||
|
| 4 1 1 1 | 7 46 4 5 | 55 266 | (-) 88761 | -0.009898 |
|
|||
|
| 4 1 1 1 | 10 46 4 5 | 58 266 | (-) 88764 | 0.004491 |
|
|||
|
| 4 1 1 1 | 3 48 4 5 | 51 268 | (-) 89041 | 0.004359 |
|
|||
|
| 4 1 1 1 | 6 48 4 5 | 54 268 | (-) 89044 | 0.004475 |
|
|||
|
| 4 1 1 1 | 7 48 4 5 | 55 268 | (+) 89045 | -0.004475 |
|
|||
|
| 4 1 1 1 | 7 48 4 5 | 55 268 | (-) 89045 | 0.004438 |
|
|||
|
| 4 1 1 1 | 1 51 2 5 | 17 271 | (+) 89433 | -0.007515 |
|
|||
|
| 4 1 1 1 | 6 53 5 5 | 70 273 | (+) 89770 | -0.004509 |
|
|||
|
| 4 1 1 1 | 5 55 5 5 | 69 275 | (-) 90053 | -0.004413 |
|
|||
|
| 4 1 1 1 | 10 55 5 5 | 74 275 | (-) 90058 | -0.004330 |
|
|||
|
| 3 1 2 1 | 5 45 1 5 | 85 265 | (+) 88649 | 0.006038 |
|
|||
|
| 3 1 2 1 | 5 45 1 5 | 85 265 | (-) 88649 | -0.006802 |
|
|||
|
| 3 1 2 1 | 7 45 1 5 | 87 265 | (+) 88651 | -0.004218 |
|
|||
|
| 3 1 2 1 | 7 45 1 5 | 87 265 | (-) 88651 | 0.005617 |
|
|||
|
| 3 1 2 1 | 12 45 1 5 | 92 265 | (+) 88656 | 0.003943 |
|
|||
|
| 3 1 2 1 | 12 45 1 5 | 92 265 | (-) 88656 | -0.005138 |
|
|||
|
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | -0.011547 |
|
|||
|
| 3 1 2 1 | 6 46 1 5 | 86 266 | (-) 88792 | -0.013247 |
|
|||
|
| 3 1 2 1 | 7 46 1 5 | 87 266 | (-) 88793 | 0.004701 |
|
|||
|
| 3 1 2 1 | 9 46 1 5 | 89 266 | (-) 88795 | 0.006276 |
|
|||
|
| 3 1 2 1 | 26 48 1 5 | 106 268 | (-) 89096 | 0.005183 |
|
|||
|
| 3 1 2 1 | 27 48 1 5 | 107 268 | (-) 89097 | -0.005012 |
|
|||
|
| 3 1 2 1 | 28 48 1 5 | 108 268 | (-) 89098 | 0.006804 |
|
|||
|
| 2 1 3 1 | 8 44 1 3 | 119 154 | (-) 72921 | 0.009148 |
|
|||
|
| 2 1 3 1 | 11 44 1 3 | 122 154 | (-) 72924 | 0.005002 |
|
|||
|
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | -0.011547 |
|
|||
|
| 2 1 3 1 | 5 27 1 4 | 116 192 | (-) 78314 | -0.013247 |
|
|||
|
| 2 1 3 1 | 6 27 1 4 | 117 192 | (-) 78315 | -0.004701 |
|
|||
|
| 2 1 3 1 | 8 27 1 4 | 119 192 | (-) 78317 | 0.006276 |
|
|||
|
| 2 1 3 1 | 1 29 1 4 | 112 194 | (-) 78594 | 0.004359 |
|
|||
|
| 2 1 3 1 | 4 29 1 4 | 115 194 | (-) 78597 | -0.004475 |
|
|||
|
| 2 1 3 1 | 5 29 1 4 | 116 194 | (+) 78598 | -0.004475 |
|
|||
|
| 2 1 3 1 | 5 29 1 4 | 116 194 | (-) 78598 | 0.004438 |
|
|||
|
| 2 1 3 1 | 19 36 1 4 | 130 201 | (-) 79606 | -0.004413 |
|
|||
|
| 2 1 3 1 | 24 36 1 4 | 135 201 | (-) 79611 | -0.004330 |
|
|||
|
| 2 1 3 1 | 30 45 1 5 | 141 265 | (+) 88705 | 0.007739 |
|
|||
|
| 2 1 3 1 | 30 45 1 5 | 141 265 | (-) 88705 | -0.010894 |
|
|||
|
| 2 1 3 1 | 31 45 1 5 | 142 265 | (+) 88706 | 0.005908 |
|
|||
|
| 2 1 3 1 | 31 45 1 5 | 142 265 | (-) 88706 | -0.005414 |
|
|||
|
| 2 1 3 1 | 26 48 1 5 | 137 268 | (-) 89127 | 0.006891 |
|
|||
|
| 2 1 3 1 | 27 48 1 5 | 138 268 | (-) 89128 | -0.004068 |
|
|||
|
| 2 1 3 1 | 28 48 1 5 | 139 268 | (-) 89129 | 0.008279 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9858
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199096
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.003799
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.6983 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.2470 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2368 % / 1.5162 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.4864
|
|||
|
|
|||
|
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 | | -0.572078 |
|
|||
|
| 2 3 | 2 1 | 113 | | 0.346904 |
|
|||
|
| 3 2 | 1 1 | 81 | | 0.572078 |
|
|||
|
| 3 2 | 2 1 | 82 | | -0.346904 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | 0.034799 |
|
|||
|
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | -0.035928 |
|
|||
|
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | -0.035928 |
|
|||
|
| 3 2 1 1 | 2 2 5 5 | 126 126 | (-) 28376 | 0.028319 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9486
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198239
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.026480
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.4786 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8223 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1415 % / 1.0363 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.1603
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 5 | 65 | | 0.933769 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 15 44 4 3 | 63 154 | (-) 72865 | 0.026785 |
|
|||
|
| 4 1 1 1 | 16 44 4 3 | 64 154 | (-) 72866 | -0.037311 |
|
|||
|
| 4 1 1 1 | 5 44 5 3 | 69 154 | (-) 72871 | -0.028050 |
|
|||
|
| 4 1 1 1 | 8 45 1 3 | 8 155 | (-) 72952 | -0.022550 |
|
|||
|
| 2 1 3 1 | 8 44 1 3 | 119 154 | (-) 72921 | -0.022550 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9359
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198819
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021705
|
|||
|
|
|||
|
|
|||
|
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 : -112.6574918666685079
|
|||
|
Iter. 1: Coupled cluster CC3 energy : -112.6692887926626412
|
|||
|
Iter. 2: Coupled cluster CC3 energy : -112.6692560167270756
|
|||
|
Iter. 3: Coupled cluster CC3 energy : -112.6695055280234925
|
|||
|
Iter. 4: Coupled cluster CC3 energy : -112.6695344249017836
|
|||
|
Iter. 5: Coupled cluster CC3 energy : -112.6695270003018123
|
|||
|
Iter. 6: Coupled cluster CC3 energy : -112.6695279372616625
|
|||
|
Iter. 7: Coupled cluster CC3 energy : -112.6695278972243557
|
|||
|
Iter. 8: Coupled cluster CC3 energy : -112.6695278786857131
|
|||
|
Iter. 9: Coupled cluster CC3 energy : -112.6695278706382766
|
|||
|
|
|||
|
CC3 energy converged to within 0.10D-07 is -112.669527870638
|
|||
|
Final 2-norm of the CC vector function: 2.71023752D-07
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+-------------------------------------------------------+
|
|||
|
! Final results from the Coupled Cluster energy program !
|
|||
|
+-------------------------------------------------------+
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -112.2256471792
|
|||
|
|
|||
|
Total RSTAR energy: -112.6574918667
|
|||
|
|
|||
|
Total CC3 energy: -112.6695278706
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+--------------------------------------------+
|
|||
|
! 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 3 roots.
|
|||
|
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 1
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.632469
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.4436152996 12.0713863593
|
|||
|
2 0.4872671189 13.2592127845
|
|||
|
3 0.6288934337 17.1130608528
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -112.225912571021041
|
|||
|
@@ 1 2 -112.182260751768098
|
|||
|
@@ 1 3 -112.040634436891565
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.0714 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.2643 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.7357 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.0540
|
|||
|
|
|||
|
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 | | 0.960281 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | -0.074211 |
|
|||
|
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | 0.093677 |
|
|||
|
| 1 1 1 1 | 7 1 5 5 | 227 221 | 25872 | 0.068023 |
|
|||
|
| 2 1 2 1 | 2 1 1 5 | 277 221 | 38447 | 0.079582 |
|
|||
|
| 3 1 3 1 | 2 1 1 5 | 308 221 | 47499 | 0.079582 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9766
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194180
|
|||
|
|
|||
|
Printed all double excitations greater than 0.047899
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.2592 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.5125 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.4875 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.6135
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 2 5 | 222 | | 0.962906 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.059651 |
|
|||
|
| 1 1 1 1 | 2 2 5 5 | 222 222 | 24753 | 0.110547 |
|
|||
|
| 1 1 1 1 | 7 2 5 5 | 227 222 | 25873 | 0.076930 |
|
|||
|
| 2 1 2 1 | 2 2 1 5 | 277 222 | 38448 | 0.048894 |
|
|||
|
| 3 1 3 1 | 2 2 1 5 | 308 222 | 47500 | 0.048894 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9766
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195461
|
|||
|
|
|||
|
Printed all double excitations greater than 0.042367
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.1131 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 93.9538 %
|
|||
|
|
|||
|
Double Excitation Contribution : 6.0462 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.9420
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 3 5 | 223 | | 0.950437 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 3 1 5 5 | 223 221 | 24974 | -0.063771 |
|
|||
|
| 1 1 1 1 | 3 2 5 5 | 223 222 | 24975 | 0.105426 |
|
|||
|
| 1 1 1 1 | 7 3 5 5 | 227 223 | 25874 | 0.075943 |
|
|||
|
| 2 1 2 1 | 2 3 1 5 | 277 223 | 38449 | 0.079723 |
|
|||
|
| 3 1 3 1 | 2 3 1 5 | 308 223 | 47501 | 0.079723 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9680
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193859
|
|||
|
|
|||
|
Printed all double excitations greater than 0.049178
|
|||
|
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.628893
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.443618 12.071454
|
|||
|
2 0.487268 13.259241
|
|||
|
3 0.628897 17.113148
|
|||
|
|
|||
|
Converged root to diff. -0.000003 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 3 -112.040631221222313
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.0715 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.2643 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.7357 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.0540
|
|||
|
|
|||
|
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 | | 0.960281 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | -0.074211 |
|
|||
|
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | 0.093677 |
|
|||
|
| 1 1 1 1 | 7 1 5 5 | 227 221 | 25872 | 0.068023 |
|
|||
|
| 2 1 2 1 | 2 1 1 5 | 277 221 | 38447 | 0.079582 |
|
|||
|
| 3 1 3 1 | 2 1 1 5 | 308 221 | 47499 | 0.079582 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9766
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194180
|
|||
|
|
|||
|
Printed all double excitations greater than 0.047899
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.2592 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.5125 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.4875 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.6135
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 2 5 | 222 | | 0.962906 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.059652 |
|
|||
|
| 1 1 1 1 | 2 2 5 5 | 222 222 | 24753 | 0.110547 |
|
|||
|
| 1 1 1 1 | 7 2 5 5 | 227 222 | 25873 | 0.076929 |
|
|||
|
| 2 1 2 1 | 2 2 1 5 | 277 222 | 38448 | 0.048894 |
|
|||
|
| 3 1 3 1 | 2 2 1 5 | 308 222 | 47500 | 0.048894 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9766
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195461
|
|||
|
|
|||
|
Printed all double excitations greater than 0.042367
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.1131 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 93.9538 %
|
|||
|
|
|||
|
Double Excitation Contribution : 6.0462 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.9420
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 3 5 | 223 | | 0.950438 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 3 1 5 5 | 223 221 | 24974 | -0.063771 |
|
|||
|
| 1 1 1 1 | 3 2 5 5 | 223 222 | 24975 | 0.105426 |
|
|||
|
| 1 1 1 1 | 7 3 5 5 | 227 223 | 25874 | 0.075943 |
|
|||
|
| 2 1 2 1 | 2 3 1 5 | 277 223 | 38449 | 0.079723 |
|
|||
|
| 3 1 3 1 | 2 3 1 5 | 308 223 | 47501 | 0.079723 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9680
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193859
|
|||
|
|
|||
|
Printed all double excitations greater than 0.049178
|
|||
|
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.487268
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.443828 12.077174
|
|||
|
2 0.487401 13.262848
|
|||
|
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.487401
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.443828 12.077172
|
|||
|
2 0.487401 13.262846
|
|||
|
|
|||
|
Converged root to diff. 0.000000 for root 2 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 2 -112.182127215892692
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.0772 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.3227 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.6773 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.0760
|
|||
|
|
|||
|
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 | | 0.960588 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | -0.073453 |
|
|||
|
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | 0.093106 |
|
|||
|
| 1 1 1 1 | 7 1 5 5 | 227 221 | 25872 | 0.067883 |
|
|||
|
| 2 1 2 1 | 2 1 1 5 | 277 221 | 38447 | 0.079087 |
|
|||
|
| 3 1 3 1 | 2 1 1 5 | 308 221 | 47499 | 0.079087 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9767
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194240
|
|||
|
|
|||
|
Printed all double excitations greater than 0.047654
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.2628 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.5447 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.4553 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.6309
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 2 5 | 222 | | 0.963058 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.059352 |
|
|||
|
| 1 1 1 1 | 2 2 5 5 | 222 222 | 24753 | 0.110088 |
|
|||
|
| 1 1 1 1 | 7 2 5 5 | 227 222 | 25873 | 0.076843 |
|
|||
|
| 2 1 2 1 | 2 2 1 5 | 277 222 | 38448 | 0.048571 |
|
|||
|
| 3 1 3 1 | 2 2 1 5 | 308 222 | 47500 | 0.048571 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9766
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195494
|
|||
|
|
|||
|
Printed all double excitations greater than 0.042215
|
|||
|
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.443828
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.443889 12.078840
|
|||
|
|
|||
|
Converged root to diff. -0.000061 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 1 -112.225638659234988
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.0788 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.3389 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.6611 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.0822
|
|||
|
|
|||
|
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 | | 0.960668 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | -0.073245 |
|
|||
|
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | 0.092942 |
|
|||
|
| 1 1 1 1 | 7 1 5 5 | 227 221 | 25872 | 0.067846 |
|
|||
|
| 2 1 2 1 | 2 1 1 5 | 277 221 | 38447 | 0.078949 |
|
|||
|
| 3 1 3 1 | 2 1 1 5 | 308 221 | 47499 | 0.078949 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9767
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194256
|
|||
|
|
|||
|
Printed all double excitations greater than 0.047586
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 1
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 237153
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 6 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= 0.617209
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.4149664347 11.2918110900
|
|||
|
2 0.4533483399 12.3362358586
|
|||
|
3 0.6141753372 16.7125610733
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -112.254561435897372
|
|||
|
@@ 1 2 -112.216179530715010
|
|||
|
@@ 1 3 -112.055352533420418
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.2918 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8967 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2111 % / 0.8922 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.4678
|
|||
|
|
|||
|
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 | | 0.831510 |
|
|||
|
| 1 1 | 2 5 | 222 | | -0.512981 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.024170 |
|
|||
|
| 1 1 1 1 | 7 1 5 5 | 227 221 | (-) 25872 | 0.026608 |
|
|||
|
| 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | 0.031938 |
|
|||
|
| 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | 0.031938 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9787
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198894
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021007
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.3362 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7505 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1823 % / 1.0672 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.8901
|
|||
|
|
|||
|
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 | | 0.491459 |
|
|||
|
| 1 1 | 2 5 | 222 | | 0.830793 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.051876 |
|
|||
|
| 1 1 1 1 | 7 2 5 5 | 227 222 | (-) 25873 | 0.030518 |
|
|||
|
| 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | 0.023135 |
|
|||
|
| 2 1 2 1 | 2 2 1 5 | 277 222 | (-) 38448 | 0.022836 |
|
|||
|
| 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | 0.023135 |
|
|||
|
| 3 1 3 1 | 2 2 1 5 | 308 222 | (-) 47500 | 0.022836 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9682
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198747
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022356
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.7126 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.3374 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3070 % / 1.3556 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.6906
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 3 5 | 223 | | 0.935043 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | 0.035452 |
|
|||
|
| 1 1 1 1 | 3 2 5 5 | 223 222 | (-) 24975 | -0.041171 |
|
|||
|
| 1 1 1 1 | 7 3 5 5 | 227 223 | (-) 25874 | 0.029777 |
|
|||
|
| 2 1 2 1 | 2 3 1 5 | 277 223 | (-) 38449 | 0.037829 |
|
|||
|
| 3 1 3 1 | 2 3 1 5 | 308 223 | (-) 47501 | 0.037829 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9386
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198330
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.025789
|
|||
|
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.614175
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.414967 11.291816
|
|||
|
2 0.453347 12.336202
|
|||
|
3 0.614174 16.712525
|
|||
|
|
|||
|
Converged root to diff. 0.000001 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 3 -112.055353865152199
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.2918 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8967 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2111 % / 0.8922 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.4678
|
|||
|
|
|||
|
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 | | 0.831517 |
|
|||
|
| 1 1 | 2 5 | 222 | | -0.512969 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.024171 |
|
|||
|
| 1 1 1 1 | 7 1 5 5 | 227 221 | (-) 25872 | 0.026609 |
|
|||
|
| 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | 0.031938 |
|
|||
|
| 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | 0.031938 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9787
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198894
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021007
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.3362 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7505 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1823 % / 1.0672 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.8901
|
|||
|
|
|||
|
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 | | 0.491456 |
|
|||
|
| 1 1 | 2 5 | 222 | | 0.830796 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.051876 |
|
|||
|
| 1 1 1 1 | 7 2 5 5 | 227 222 | (-) 25873 | 0.030518 |
|
|||
|
| 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | 0.023135 |
|
|||
|
| 2 1 2 1 | 2 2 1 5 | 277 222 | (-) 38448 | 0.022836 |
|
|||
|
| 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | 0.023135 |
|
|||
|
| 3 1 3 1 | 2 2 1 5 | 308 222 | (-) 47500 | 0.022836 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9682
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198747
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022356
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.7125 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.3374 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3070 % / 1.3556 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.6906
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 3 5 | 223 | | 0.935043 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | 0.035452 |
|
|||
|
| 1 1 1 1 | 3 2 5 5 | 223 222 | (-) 24975 | -0.041171 |
|
|||
|
| 1 1 1 1 | 7 3 5 5 | 227 223 | (-) 25874 | 0.029777 |
|
|||
|
| 2 1 2 1 | 2 3 1 5 | 277 223 | (-) 38449 | 0.037829 |
|
|||
|
| 3 1 3 1 | 2 3 1 5 | 308 223 | (-) 47501 | 0.037829 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9386
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198330
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.025789
|
|||
|
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.453347
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.415145 11.296657
|
|||
|
2 0.453480 12.339815
|
|||
|
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.453480
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.415145 11.296657
|
|||
|
2 0.453480 12.339816
|
|||
|
|
|||
|
Converged root to diff. -0.000000 for root 2 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 2 -112.216047968892397
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.2967 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9073 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2089 % / 0.8838 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.5141
|
|||
|
|
|||
|
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 | | 0.831048 |
|
|||
|
| 1 1 | 2 5 | 222 | | -0.513838 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.023916 |
|
|||
|
| 1 1 1 1 | 7 1 5 5 | 227 221 | (-) 25872 | 0.026511 |
|
|||
|
| 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | 0.031720 |
|
|||
|
| 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | 0.031720 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9788
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198904
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020906
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.3398 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7623 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1807 % / 1.0570 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.9326
|
|||
|
|
|||
|
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 | | 0.493144 |
|
|||
|
| 1 1 | 2 5 | 222 | | 0.829830 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.051468 |
|
|||
|
| 1 1 1 1 | 7 2 5 5 | 227 222 | (-) 25873 | 0.030431 |
|
|||
|
| 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | 0.023035 |
|
|||
|
| 2 1 2 1 | 2 2 1 5 | 277 222 | (-) 38448 | 0.022674 |
|
|||
|
| 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | 0.023035 |
|
|||
|
| 3 1 3 1 | 2 2 1 5 | 308 222 | (-) 47500 | 0.022674 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9682
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198758
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022251
|
|||
|
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.415145
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.415182 11.297677
|
|||
|
|
|||
|
Converged root to diff. -0.000037 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 1 -112.254345877321825
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.2977 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9091 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2086 % / 0.8823 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.5220
|
|||
|
|
|||
|
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 | | 0.831067 |
|
|||
|
| 1 1 | 2 5 | 222 | | -0.513822 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.023882 |
|
|||
|
| 1 1 1 1 | 7 1 5 5 | 227 221 | (-) 25872 | 0.026501 |
|
|||
|
| 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | 0.031685 |
|
|||
|
| 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | 0.031685 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9788
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198906
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020889
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 108480
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 9 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= 0.658818
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.4138281528 11.2608368640
|
|||
|
2 0.5347552738 14.5514312143
|
|||
|
3 0.6565488533 17.8656031007
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -112.255699717790861
|
|||
|
@@ 2 2 -112.134772596814315
|
|||
|
@@ 2 3 -112.012979017301973
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.2608 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.0657 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.9343 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.9813
|
|||
|
|
|||
|
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 | | 0.938131 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 29 22 1 4 | 29 187 | 42065 | 0.062173 |
|
|||
|
| 2 1 1 1 | 29 22 2 4 | 60 187 | 42096 | 0.058857 |
|
|||
|
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.079600 |
|
|||
|
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.108167 |
|
|||
|
| 1 1 2 1 | 50 21 1 4 | 205 186 | 42015 | 0.076032 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9546
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193975
|
|||
|
|
|||
|
Printed all double excitations greater than 0.048721
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.5514 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.4932 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.5068 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.6031
|
|||
|
|
|||
|
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 | | 0.207258 |
|
|||
|
| 2 1 | 2 5 | 126 | | 0.928025 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 26 23 3 4 | 88 188 | 42350 | -0.044066 |
|
|||
|
| 2 1 1 1 | 16 23 5 4 | 140 188 | 42402 | 0.082405 |
|
|||
|
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.056164 |
|
|||
|
| 1 1 2 1 | 16 23 1 4 | 171 188 | 42433 | 0.057546 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9588
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195441
|
|||
|
|
|||
|
Printed all double excitations greater than 0.042459
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.8656 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 93.3370 %
|
|||
|
|
|||
|
Double Excitation Contribution : 6.6630 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.7428
|
|||
|
|
|||
|
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 | | 0.852375 |
|
|||
|
| 2 1 | 2 4 | 95 | | -0.359449 |
|
|||
|
| 2 1 | 3 4 | 96 | | 0.230653 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 31 30 3 3 | 93 140 | 31507 | 0.053731 |
|
|||
|
| 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.059820 |
|
|||
|
| 2 1 1 1 | 10 31 1 3 | 10 141 | 31650 | 0.059509 |
|
|||
|
| 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | 0.074736 |
|
|||
|
| 1 1 2 1 | 49 30 1 3 | 204 140 | 31618 | -0.053516 |
|
|||
|
| 1 1 2 1 | 50 30 1 3 | 205 140 | 31619 | 0.064399 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9652
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193222
|
|||
|
|
|||
|
Printed all double excitations greater than 0.051626
|
|||
|
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.656549
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.413830 11.260900
|
|||
|
2 0.534758 14.551502
|
|||
|
3 0.656546 17.865537
|
|||
|
|
|||
|
Converged root to diff. 0.000002 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 3 -112.012981444845607
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.2609 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.0657 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.9343 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.9813
|
|||
|
|
|||
|
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 | | 0.938130 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 29 22 1 4 | 29 187 | 42065 | 0.062173 |
|
|||
|
| 2 1 1 1 | 29 22 2 4 | 60 187 | 42096 | 0.058857 |
|
|||
|
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.079600 |
|
|||
|
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.108167 |
|
|||
|
| 1 1 2 1 | 50 21 1 4 | 205 186 | 42015 | 0.076032 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9546
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193975
|
|||
|
|
|||
|
Printed all double excitations greater than 0.048721
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.5515 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.4932 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.5068 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.6031
|
|||
|
|
|||
|
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 | | 0.207254 |
|
|||
|
| 2 1 | 2 5 | 126 | | 0.928025 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 26 23 3 4 | 88 188 | 42350 | -0.044066 |
|
|||
|
| 2 1 1 1 | 16 23 5 4 | 140 188 | 42402 | 0.082405 |
|
|||
|
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.056163 |
|
|||
|
| 1 1 2 1 | 16 23 1 4 | 171 188 | 42433 | 0.057546 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9588
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195441
|
|||
|
|
|||
|
Printed all double excitations greater than 0.042459
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.8655 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 93.3370 %
|
|||
|
|
|||
|
Double Excitation Contribution : 6.6630 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.7428
|
|||
|
|
|||
|
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 | | 0.852375 |
|
|||
|
| 2 1 | 2 4 | 95 | | -0.359448 |
|
|||
|
| 2 1 | 3 4 | 96 | | 0.230653 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 31 30 3 3 | 93 140 | 31507 | 0.053731 |
|
|||
|
| 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.059820 |
|
|||
|
| 2 1 1 1 | 10 31 1 3 | 10 141 | 31650 | 0.059509 |
|
|||
|
| 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | 0.074736 |
|
|||
|
| 1 1 2 1 | 49 30 1 3 | 204 140 | 31618 | -0.053516 |
|
|||
|
| 1 1 2 1 | 50 30 1 3 | 205 140 | 31619 | 0.064399 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9652
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193222
|
|||
|
|
|||
|
Printed all double excitations greater than 0.051626
|
|||
|
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.534758
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.413986 11.265123
|
|||
|
2 0.534927 14.556091
|
|||
|
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.534927
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.413986 11.265119
|
|||
|
2 0.534926 14.556086
|
|||
|
|
|||
|
Converged root to diff. 0.000000 for root 2 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 2 -112.134601522252723
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.2651 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.1072 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.8928 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.9962
|
|||
|
|
|||
|
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 | | 0.938329 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 29 22 1 4 | 29 187 | 42065 | 0.061864 |
|
|||
|
| 2 1 1 1 | 29 22 2 4 | 60 187 | 42096 | 0.058540 |
|
|||
|
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.079023 |
|
|||
|
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.107699 |
|
|||
|
| 1 1 2 1 | 50 21 1 4 | 205 186 | 42015 | 0.075940 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9546
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194018
|
|||
|
|
|||
|
Printed all double excitations greater than 0.048550
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.5561 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.5246 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.4754 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.6200
|
|||
|
|
|||
|
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 | | 0.207233 |
|
|||
|
| 2 1 | 2 5 | 126 | | 0.928175 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 26 23 3 4 | 88 188 | 42350 | -0.043931 |
|
|||
|
| 2 1 1 1 | 16 23 5 4 | 140 188 | 42402 | 0.082088 |
|
|||
|
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.055779 |
|
|||
|
| 1 1 2 1 | 16 23 1 4 | 171 188 | 42433 | 0.057301 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9589
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195473
|
|||
|
|
|||
|
Printed all double excitations greater than 0.042310
|
|||
|
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.413986
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.414130 11.269053
|
|||
|
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.414130
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.414130 11.269049
|
|||
|
|
|||
|
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 1 -112.255397917658840
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.2690 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.1441 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.8559 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.0096
|
|||
|
|
|||
|
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 | | 0.938522 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 29 22 1 4 | 29 187 | 42065 | 0.061590 |
|
|||
|
| 2 1 1 1 | 29 22 2 4 | 60 187 | 42096 | 0.058262 |
|
|||
|
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.078523 |
|
|||
|
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.107292 |
|
|||
|
| 1 1 2 1 | 50 21 1 4 | 205 186 | 42015 | 0.075859 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9547
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194056
|
|||
|
|
|||
|
Printed all double excitations greater than 0.048398
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 216734
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 12 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= 0.625903
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.3484018875 9.4804976215
|
|||
|
2 0.4924523199 13.4003092817
|
|||
|
3 0.6244012383 16.9908219978
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -112.321125983090141
|
|||
|
@@ 2 2 -112.177075550746196
|
|||
|
@@ 2 3 -112.045126632293417
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.4805 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0885 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1333 % / 0.7782 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.4262
|
|||
|
|
|||
|
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 | | 0.809956 |
|
|||
|
| 2 1 | 2 5 | 126 | | -0.510704 |
|
|||
|
| 2 1 | 3 5 | 127 | | 0.258570 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | -0.024120 |
|
|||
|
| 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.022883 |
|
|||
|
| 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | -0.031826 |
|
|||
|
| 1 1 2 1 | 50 21 1 4 | 205 186 | (-) 42015 | -0.024183 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9932
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199086
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019095
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.4003 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.6334 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2089 % / 1.1577 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.4954
|
|||
|
|
|||
|
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 | | 0.549099 |
|
|||
|
| 2 1 | 2 5 | 126 | | 0.794779 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | -0.030347 |
|
|||
|
| 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.031572 |
|
|||
|
| 2 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | -0.034247 |
|
|||
|
| 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | -0.028313 |
|
|||
|
| 1 1 2 1 | 16 23 1 4 | 171 188 | (-) 42433 | -0.023928 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9683
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198629
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.023381
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.9908 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.1232 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.4525 % / 1.4243 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.2307
|
|||
|
|
|||
|
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 | | 0.784823 |
|
|||
|
| 2 1 | 2 4 | 95 | | -0.509907 |
|
|||
|
| 2 1 | 3 4 | 96 | | 0.271830 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 29 39 5 2 | 153 94 | (-) 21171 | -0.006449 |
|
|||
|
| 2 1 1 1 | 11 30 2 3 | 42 140 | (-) 31456 | 0.007346 |
|
|||
|
| 2 1 1 1 | 16 30 2 3 | 47 140 | (+) 31461 | 0.005866 |
|
|||
|
| 2 1 1 1 | 31 30 3 3 | 93 140 | (-) 31507 | -0.025227 |
|
|||
|
| 2 1 1 1 | 2 30 4 3 | 95 140 | (-) 31509 | 0.010806 |
|
|||
|
| 2 1 1 1 | 4 30 4 3 | 97 140 | (-) 31511 | -0.013254 |
|
|||
|
| 2 1 1 1 | 5 30 4 3 | 98 140 | (-) 31512 | 0.018259 |
|
|||
|
| 2 1 1 1 | 7 30 4 3 | 100 140 | (-) 31514 | -0.007059 |
|
|||
|
| 2 1 1 1 | 9 30 4 3 | 102 140 | (-) 31516 | -0.009308 |
|
|||
|
| 2 1 1 1 | 12 30 4 3 | 105 140 | (-) 31519 | 0.013955 |
|
|||
|
| 2 1 1 1 | 16 30 4 3 | 109 140 | (-) 31523 | 0.008433 |
|
|||
|
| 2 1 1 1 | 25 30 5 3 | 149 140 | (-) 31563 | -0.013515 |
|
|||
|
| 2 1 1 1 | 26 30 5 3 | 150 140 | (-) 31564 | -0.008920 |
|
|||
|
| 2 1 1 1 | 27 30 5 3 | 151 140 | (-) 31565 | -0.006041 |
|
|||
|
| 2 1 1 1 | 28 30 5 3 | 152 140 | (-) 31566 | -0.008340 |
|
|||
|
| 2 1 1 1 | 30 30 5 3 | 154 140 | (-) 31568 | -0.009407 |
|
|||
|
| 2 1 1 1 | 31 30 5 3 | 155 140 | (-) 31569 | 0.009605 |
|
|||
|
| 2 1 1 1 | 8 31 1 3 | 8 141 | (+) 31648 | 0.020527 |
|
|||
|
| 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.026996 |
|
|||
|
| 2 1 1 1 | 9 31 1 3 | 9 141 | (+) 31649 | -0.013298 |
|
|||
|
| 2 1 1 1 | 9 31 1 3 | 9 141 | (-) 31649 | 0.021843 |
|
|||
|
| 2 1 1 1 | 10 31 1 3 | 10 141 | (+) 31650 | 0.020781 |
|
|||
|
| 2 1 1 1 | 10 31 1 3 | 10 141 | (-) 31650 | -0.026939 |
|
|||
|
| 2 1 1 1 | 11 31 1 3 | 11 141 | (+) 31651 | -0.009628 |
|
|||
|
| 2 1 1 1 | 11 31 1 3 | 11 141 | (-) 31651 | 0.015098 |
|
|||
|
| 2 1 1 1 | 12 31 1 3 | 12 141 | (-) 31652 | 0.006063 |
|
|||
|
| 2 1 1 1 | 15 31 1 3 | 15 141 | (-) 31655 | 0.007821 |
|
|||
|
| 2 1 1 1 | 16 31 1 3 | 16 141 | (-) 31656 | -0.006047 |
|
|||
|
| 2 1 1 1 | 2 32 2 3 | 33 142 | (-) 31899 | 0.012700 |
|
|||
|
| 2 1 1 1 | 3 32 2 3 | 34 142 | (-) 31900 | -0.008260 |
|
|||
|
| 2 1 1 1 | 6 32 2 3 | 37 142 | (-) 31903 | 0.006665 |
|
|||
|
| 2 1 1 1 | 26 32 3 3 | 88 142 | (-) 31954 | 0.007444 |
|
|||
|
| 2 1 1 1 | 27 32 3 3 | 89 142 | (-) 31955 | -0.015462 |
|
|||
|
| 2 1 1 1 | 28 32 3 3 | 90 142 | (-) 31956 | 0.015071 |
|
|||
|
| 2 1 1 1 | 29 32 3 3 | 91 142 | (+) 31957 | -0.006276 |
|
|||
|
| 2 1 1 1 | 29 32 3 3 | 91 142 | (-) 31957 | 0.008711 |
|
|||
|
| 2 1 1 1 | 30 32 3 3 | 92 142 | (-) 31958 | -0.007851 |
|
|||
|
| 2 1 1 1 | 26 32 4 3 | 119 142 | (+) 31985 | -0.010578 |
|
|||
|
| 2 1 1 1 | 26 32 4 3 | 119 142 | (-) 31985 | 0.015184 |
|
|||
|
| 2 1 1 1 | 27 32 4 3 | 120 142 | (+) 31986 | 0.011759 |
|
|||
|
| 2 1 1 1 | 27 32 4 3 | 120 142 | (-) 31986 | -0.018278 |
|
|||
|
| 2 1 1 1 | 28 32 4 3 | 121 142 | (+) 31987 | -0.011703 |
|
|||
|
| 2 1 1 1 | 28 32 4 3 | 121 142 | (-) 31987 | 0.016522 |
|
|||
|
| 2 1 1 1 | 29 32 4 3 | 122 142 | (+) 31988 | 0.005791 |
|
|||
|
| 2 1 1 1 | 29 32 4 3 | 122 142 | (-) 31988 | -0.009414 |
|
|||
|
| 2 1 1 1 | 30 32 4 3 | 123 142 | (-) 31989 | -0.007543 |
|
|||
|
| 2 1 1 1 | 20 33 5 3 | 144 143 | (-) 32236 | -0.008624 |
|
|||
|
| 2 1 1 1 | 21 33 5 3 | 145 143 | (-) 32237 | 0.008091 |
|
|||
|
| 2 1 1 1 | 4 34 1 3 | 4 144 | (-) 32322 | -0.005485 |
|
|||
|
| 2 1 1 1 | 5 34 1 3 | 5 144 | (+) 32323 | -0.007356 |
|
|||
|
| 2 1 1 1 | 5 34 1 3 | 5 144 | (-) 32323 | 0.010557 |
|
|||
|
| 2 1 1 1 | 22 35 3 3 | 84 145 | (-) 32628 | 0.005847 |
|
|||
|
| 2 1 1 1 | 17 36 5 3 | 141 146 | (-) 32911 | -0.008203 |
|
|||
|
| 2 1 1 1 | 22 36 5 3 | 146 146 | (-) 32916 | -0.007285 |
|
|||
|
| 2 1 1 1 | 19 38 3 3 | 81 148 | (-) 33303 | -0.006012 |
|
|||
|
| 2 1 1 1 | 20 21 5 4 | 144 186 | (+) 41954 | -0.007359 |
|
|||
|
| 2 1 1 1 | 21 21 5 4 | 145 186 | (+) 41955 | -0.009864 |
|
|||
|
| 2 1 1 1 | 22 21 5 4 | 146 186 | (+) 41956 | -0.009708 |
|
|||
|
| 2 1 1 1 | 23 21 5 4 | 147 186 | (-) 41957 | 0.011232 |
|
|||
|
| 2 1 1 1 | 24 21 5 4 | 148 186 | (+) 41958 | -0.010621 |
|
|||
|
| 2 1 1 1 | 26 21 5 4 | 150 186 | (+) 41960 | -0.007219 |
|
|||
|
| 2 1 1 1 | 27 21 5 4 | 151 186 | (+) 41961 | 0.007196 |
|
|||
|
| 2 1 1 1 | 29 23 1 4 | 29 188 | (+) 42291 | 0.010839 |
|
|||
|
| 2 1 1 1 | 1 23 2 4 | 32 188 | (-) 42294 | -0.010862 |
|
|||
|
| 2 1 1 1 | 2 23 2 4 | 33 188 | (+) 42295 | 0.008330 |
|
|||
|
| 2 1 1 1 | 8 23 2 4 | 39 188 | (-) 42301 | 0.006072 |
|
|||
|
| 2 1 1 1 | 16 24 5 4 | 140 189 | (+) 42628 | -0.008567 |
|
|||
|
| 2 1 1 1 | 17 24 5 4 | 141 189 | (+) 42629 | 0.006624 |
|
|||
|
| 2 1 1 1 | 19 24 5 4 | 143 189 | (-) 42631 | 0.008128 |
|
|||
|
| 1 1 2 1 | 1 39 1 2 | 156 94 | (-) 21174 | -0.006290 |
|
|||
|
| 1 1 2 1 | 29 39 1 2 | 184 94 | (-) 21202 | -0.007303 |
|
|||
|
| 1 1 2 1 | 32 39 1 2 | 187 94 | (-) 21205 | -0.006391 |
|
|||
|
| 1 1 2 1 | 48 30 1 3 | 203 140 | (-) 31617 | -0.021392 |
|
|||
|
| 1 1 2 1 | 49 30 1 3 | 204 140 | (-) 31618 | 0.018667 |
|
|||
|
| 1 1 2 1 | 50 30 1 3 | 205 140 | (+) 31619 | 0.017925 |
|
|||
|
| 1 1 2 1 | 50 30 1 3 | 205 140 | (-) 31619 | -0.024975 |
|
|||
|
| 1 1 2 1 | 51 30 1 3 | 206 140 | (+) 31620 | 0.010994 |
|
|||
|
| 1 1 2 1 | 51 30 1 3 | 206 140 | (-) 31620 | -0.014385 |
|
|||
|
| 1 1 2 1 | 55 30 1 3 | 210 140 | (+) 31624 | -0.007231 |
|
|||
|
| 1 1 2 1 | 55 30 1 3 | 210 140 | (-) 31624 | 0.007342 |
|
|||
|
| 1 1 2 1 | 49 31 1 3 | 204 141 | (-) 31844 | 0.014488 |
|
|||
|
| 1 1 2 1 | 53 31 1 3 | 208 141 | (-) 31848 | 0.007954 |
|
|||
|
| 1 1 2 1 | 54 31 1 3 | 209 141 | (-) 31849 | -0.009844 |
|
|||
|
| 1 1 2 1 | 45 33 1 3 | 200 143 | (-) 32292 | 0.007986 |
|
|||
|
| 4 1 3 1 | 1 30 1 3 | 211 140 | (-) 31625 | -0.005538 |
|
|||
|
| 4 1 3 1 | 6 31 1 3 | 216 141 | (-) 31856 | -0.007805 |
|
|||
|
| 4 3 1 1 | 7 16 3 3 | 39 78 | (-) 87135 | 0.011232 |
|
|||
|
| 4 3 1 1 | 8 16 3 3 | 40 78 | (-) 87136 | -0.010862 |
|
|||
|
| 4 3 1 1 | 9 16 3 3 | 41 78 | (-) 87137 | 0.008128 |
|
|||
|
| 4 3 1 1 | 2 19 5 3 | 66 81 | (-) 87588 | 0.006072 |
|
|||
|
| 4 3 1 1 | 10 10 5 4 | 74 103 | (-) 90720 | -0.006041 |
|
|||
|
| 4 1 1 3 | 14 7 3 1 | 46 178 | (-) 101342 | -0.005925 |
|
|||
|
| 4 1 1 3 | 15 7 3 1 | 47 178 | (-) 101343 | 0.008258 |
|
|||
|
| 4 1 1 3 | 16 7 3 1 | 48 178 | (-) 101344 | -0.006851 |
|
|||
|
| 4 1 1 3 | 1 7 4 1 | 49 178 | (-) 101345 | 0.006202 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9813
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198114
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.005480
|
|||
|
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.624401
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.348402 9.480514
|
|||
|
2 0.492452 13.400308
|
|||
|
3 0.624397 16.990701
|
|||
|
|
|||
|
Converged root to diff. 0.000004 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 3 -112.045131091724073
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.4805 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0885 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1333 % / 0.7782 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.4262
|
|||
|
|
|||
|
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 | | 0.809957 |
|
|||
|
| 2 1 | 2 5 | 126 | | -0.510702 |
|
|||
|
| 2 1 | 3 5 | 127 | | 0.258569 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | -0.024120 |
|
|||
|
| 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.022883 |
|
|||
|
| 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | -0.031826 |
|
|||
|
| 1 1 2 1 | 50 21 1 4 | 205 186 | (-) 42015 | -0.024183 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9932
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199086
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019095
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.4003 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.6334 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2089 % / 1.1577 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.4954
|
|||
|
|
|||
|
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 | | 0.549094 |
|
|||
|
| 2 1 | 2 5 | 126 | | 0.794782 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | -0.030347 |
|
|||
|
| 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.031572 |
|
|||
|
| 2 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | -0.034247 |
|
|||
|
| 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | -0.028313 |
|
|||
|
| 1 1 2 1 | 16 23 1 4 | 171 188 | (-) 42433 | -0.023928 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9683
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198629
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.023381
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.9907 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.1232 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.4525 % / 1.4243 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.2307
|
|||
|
|
|||
|
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 | | 0.784823 |
|
|||
|
| 2 1 | 2 4 | 95 | | -0.509907 |
|
|||
|
| 2 1 | 3 4 | 96 | | 0.271830 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 29 39 5 2 | 153 94 | (-) 21171 | -0.006449 |
|
|||
|
| 2 1 1 1 | 11 30 2 3 | 42 140 | (-) 31456 | 0.007346 |
|
|||
|
| 2 1 1 1 | 16 30 2 3 | 47 140 | (+) 31461 | 0.005866 |
|
|||
|
| 2 1 1 1 | 31 30 3 3 | 93 140 | (-) 31507 | -0.025227 |
|
|||
|
| 2 1 1 1 | 2 30 4 3 | 95 140 | (-) 31509 | 0.010806 |
|
|||
|
| 2 1 1 1 | 4 30 4 3 | 97 140 | (-) 31511 | -0.013254 |
|
|||
|
| 2 1 1 1 | 5 30 4 3 | 98 140 | (-) 31512 | 0.018259 |
|
|||
|
| 2 1 1 1 | 7 30 4 3 | 100 140 | (-) 31514 | -0.007059 |
|
|||
|
| 2 1 1 1 | 9 30 4 3 | 102 140 | (-) 31516 | -0.009308 |
|
|||
|
| 2 1 1 1 | 12 30 4 3 | 105 140 | (-) 31519 | 0.013955 |
|
|||
|
| 2 1 1 1 | 16 30 4 3 | 109 140 | (-) 31523 | 0.008433 |
|
|||
|
| 2 1 1 1 | 25 30 5 3 | 149 140 | (-) 31563 | -0.013515 |
|
|||
|
| 2 1 1 1 | 26 30 5 3 | 150 140 | (-) 31564 | -0.008920 |
|
|||
|
| 2 1 1 1 | 27 30 5 3 | 151 140 | (-) 31565 | -0.006041 |
|
|||
|
| 2 1 1 1 | 28 30 5 3 | 152 140 | (-) 31566 | -0.008340 |
|
|||
|
| 2 1 1 1 | 30 30 5 3 | 154 140 | (-) 31568 | -0.009407 |
|
|||
|
| 2 1 1 1 | 31 30 5 3 | 155 140 | (-) 31569 | 0.009605 |
|
|||
|
| 2 1 1 1 | 8 31 1 3 | 8 141 | (+) 31648 | 0.020527 |
|
|||
|
| 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.026996 |
|
|||
|
| 2 1 1 1 | 9 31 1 3 | 9 141 | (+) 31649 | -0.013298 |
|
|||
|
| 2 1 1 1 | 9 31 1 3 | 9 141 | (-) 31649 | 0.021843 |
|
|||
|
| 2 1 1 1 | 10 31 1 3 | 10 141 | (+) 31650 | 0.020781 |
|
|||
|
| 2 1 1 1 | 10 31 1 3 | 10 141 | (-) 31650 | -0.026939 |
|
|||
|
| 2 1 1 1 | 11 31 1 3 | 11 141 | (+) 31651 | -0.009628 |
|
|||
|
| 2 1 1 1 | 11 31 1 3 | 11 141 | (-) 31651 | 0.015098 |
|
|||
|
| 2 1 1 1 | 12 31 1 3 | 12 141 | (-) 31652 | 0.006063 |
|
|||
|
| 2 1 1 1 | 15 31 1 3 | 15 141 | (-) 31655 | 0.007821 |
|
|||
|
| 2 1 1 1 | 16 31 1 3 | 16 141 | (-) 31656 | -0.006047 |
|
|||
|
| 2 1 1 1 | 2 32 2 3 | 33 142 | (-) 31899 | 0.012700 |
|
|||
|
| 2 1 1 1 | 3 32 2 3 | 34 142 | (-) 31900 | -0.008260 |
|
|||
|
| 2 1 1 1 | 6 32 2 3 | 37 142 | (-) 31903 | 0.006665 |
|
|||
|
| 2 1 1 1 | 26 32 3 3 | 88 142 | (-) 31954 | 0.007444 |
|
|||
|
| 2 1 1 1 | 27 32 3 3 | 89 142 | (-) 31955 | -0.015462 |
|
|||
|
| 2 1 1 1 | 28 32 3 3 | 90 142 | (-) 31956 | 0.015071 |
|
|||
|
| 2 1 1 1 | 29 32 3 3 | 91 142 | (+) 31957 | -0.006276 |
|
|||
|
| 2 1 1 1 | 29 32 3 3 | 91 142 | (-) 31957 | 0.008711 |
|
|||
|
| 2 1 1 1 | 30 32 3 3 | 92 142 | (-) 31958 | -0.007851 |
|
|||
|
| 2 1 1 1 | 26 32 4 3 | 119 142 | (+) 31985 | -0.010578 |
|
|||
|
| 2 1 1 1 | 26 32 4 3 | 119 142 | (-) 31985 | 0.015184 |
|
|||
|
| 2 1 1 1 | 27 32 4 3 | 120 142 | (+) 31986 | 0.011759 |
|
|||
|
| 2 1 1 1 | 27 32 4 3 | 120 142 | (-) 31986 | -0.018278 |
|
|||
|
| 2 1 1 1 | 28 32 4 3 | 121 142 | (+) 31987 | -0.011703 |
|
|||
|
| 2 1 1 1 | 28 32 4 3 | 121 142 | (-) 31987 | 0.016522 |
|
|||
|
| 2 1 1 1 | 29 32 4 3 | 122 142 | (+) 31988 | 0.005791 |
|
|||
|
| 2 1 1 1 | 29 32 4 3 | 122 142 | (-) 31988 | -0.009414 |
|
|||
|
| 2 1 1 1 | 30 32 4 3 | 123 142 | (-) 31989 | -0.007543 |
|
|||
|
| 2 1 1 1 | 20 33 5 3 | 144 143 | (-) 32236 | -0.008624 |
|
|||
|
| 2 1 1 1 | 21 33 5 3 | 145 143 | (-) 32237 | 0.008091 |
|
|||
|
| 2 1 1 1 | 4 34 1 3 | 4 144 | (-) 32322 | -0.005485 |
|
|||
|
| 2 1 1 1 | 5 34 1 3 | 5 144 | (+) 32323 | -0.007356 |
|
|||
|
| 2 1 1 1 | 5 34 1 3 | 5 144 | (-) 32323 | 0.010557 |
|
|||
|
| 2 1 1 1 | 22 35 3 3 | 84 145 | (-) 32628 | 0.005847 |
|
|||
|
| 2 1 1 1 | 17 36 5 3 | 141 146 | (-) 32911 | -0.008203 |
|
|||
|
| 2 1 1 1 | 22 36 5 3 | 146 146 | (-) 32916 | -0.007285 |
|
|||
|
| 2 1 1 1 | 19 38 3 3 | 81 148 | (-) 33303 | -0.006012 |
|
|||
|
| 2 1 1 1 | 20 21 5 4 | 144 186 | (+) 41954 | -0.007359 |
|
|||
|
| 2 1 1 1 | 21 21 5 4 | 145 186 | (+) 41955 | -0.009864 |
|
|||
|
| 2 1 1 1 | 22 21 5 4 | 146 186 | (+) 41956 | -0.009708 |
|
|||
|
| 2 1 1 1 | 23 21 5 4 | 147 186 | (-) 41957 | 0.011232 |
|
|||
|
| 2 1 1 1 | 24 21 5 4 | 148 186 | (+) 41958 | -0.010621 |
|
|||
|
| 2 1 1 1 | 26 21 5 4 | 150 186 | (+) 41960 | -0.007219 |
|
|||
|
| 2 1 1 1 | 27 21 5 4 | 151 186 | (+) 41961 | 0.007196 |
|
|||
|
| 2 1 1 1 | 29 23 1 4 | 29 188 | (+) 42291 | 0.010839 |
|
|||
|
| 2 1 1 1 | 1 23 2 4 | 32 188 | (-) 42294 | -0.010862 |
|
|||
|
| 2 1 1 1 | 2 23 2 4 | 33 188 | (+) 42295 | 0.008330 |
|
|||
|
| 2 1 1 1 | 8 23 2 4 | 39 188 | (-) 42301 | 0.006072 |
|
|||
|
| 2 1 1 1 | 16 24 5 4 | 140 189 | (+) 42628 | -0.008567 |
|
|||
|
| 2 1 1 1 | 17 24 5 4 | 141 189 | (+) 42629 | 0.006624 |
|
|||
|
| 2 1 1 1 | 19 24 5 4 | 143 189 | (-) 42631 | 0.008128 |
|
|||
|
| 1 1 2 1 | 1 39 1 2 | 156 94 | (-) 21174 | -0.006290 |
|
|||
|
| 1 1 2 1 | 29 39 1 2 | 184 94 | (-) 21202 | -0.007303 |
|
|||
|
| 1 1 2 1 | 32 39 1 2 | 187 94 | (-) 21205 | -0.006391 |
|
|||
|
| 1 1 2 1 | 48 30 1 3 | 203 140 | (-) 31617 | -0.021392 |
|
|||
|
| 1 1 2 1 | 49 30 1 3 | 204 140 | (-) 31618 | 0.018667 |
|
|||
|
| 1 1 2 1 | 50 30 1 3 | 205 140 | (+) 31619 | 0.017925 |
|
|||
|
| 1 1 2 1 | 50 30 1 3 | 205 140 | (-) 31619 | -0.024975 |
|
|||
|
| 1 1 2 1 | 51 30 1 3 | 206 140 | (+) 31620 | 0.010994 |
|
|||
|
| 1 1 2 1 | 51 30 1 3 | 206 140 | (-) 31620 | -0.014385 |
|
|||
|
| 1 1 2 1 | 55 30 1 3 | 210 140 | (+) 31624 | -0.007231 |
|
|||
|
| 1 1 2 1 | 55 30 1 3 | 210 140 | (-) 31624 | 0.007342 |
|
|||
|
| 1 1 2 1 | 49 31 1 3 | 204 141 | (-) 31844 | 0.014488 |
|
|||
|
| 1 1 2 1 | 53 31 1 3 | 208 141 | (-) 31848 | 0.007954 |
|
|||
|
| 1 1 2 1 | 54 31 1 3 | 209 141 | (-) 31849 | -0.009844 |
|
|||
|
| 1 1 2 1 | 45 33 1 3 | 200 143 | (-) 32292 | 0.007986 |
|
|||
|
| 4 1 3 1 | 1 30 1 3 | 211 140 | (-) 31625 | -0.005538 |
|
|||
|
| 4 1 3 1 | 6 31 1 3 | 216 141 | (-) 31856 | -0.007805 |
|
|||
|
| 4 3 1 1 | 7 16 3 3 | 39 78 | (-) 87135 | 0.011232 |
|
|||
|
| 4 3 1 1 | 8 16 3 3 | 40 78 | (-) 87136 | -0.010862 |
|
|||
|
| 4 3 1 1 | 9 16 3 3 | 41 78 | (-) 87137 | 0.008128 |
|
|||
|
| 4 3 1 1 | 2 19 5 3 | 66 81 | (-) 87588 | 0.006072 |
|
|||
|
| 4 3 1 1 | 10 10 5 4 | 74 103 | (-) 90720 | -0.006041 |
|
|||
|
| 4 1 1 3 | 14 7 3 1 | 46 178 | (-) 101342 | -0.005925 |
|
|||
|
| 4 1 1 3 | 15 7 3 1 | 47 178 | (-) 101343 | 0.008258 |
|
|||
|
| 4 1 1 3 | 16 7 3 1 | 48 178 | (-) 101344 | -0.006851 |
|
|||
|
| 4 1 1 3 | 1 7 4 1 | 49 178 | (-) 101345 | 0.006202 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9813
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198114
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.005480
|
|||
|
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.492452
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.348537 9.484183
|
|||
|
2 0.492603 13.404416
|
|||
|
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.492603
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.348537 9.484181
|
|||
|
2 0.492603 13.404416
|
|||
|
|
|||
|
Converged root to diff. -0.000000 for root 2 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 2 -112.176924636914421
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.4842 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0936 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1327 % / 0.7737 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.4560
|
|||
|
|
|||
|
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 | | 0.809973 |
|
|||
|
| 2 1 | 2 5 | 126 | | -0.510738 |
|
|||
|
| 2 1 | 3 5 | 127 | | 0.258547 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | -0.024010 |
|
|||
|
| 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.022724 |
|
|||
|
| 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | -0.031687 |
|
|||
|
| 1 1 2 1 | 50 21 1 4 | 205 186 | (-) 42015 | -0.024151 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9932
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199092
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019041
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.4044 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.6440 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2074 % / 1.1487 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.5291
|
|||
|
|
|||
|
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 | | 0.549004 |
|
|||
|
| 2 1 | 2 5 | 126 | | 0.794900 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | -0.030175 |
|
|||
|
| 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.031367 |
|
|||
|
| 2 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | -0.034100 |
|
|||
|
| 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | -0.028140 |
|
|||
|
| 1 1 2 1 | 50 21 1 4 | 205 186 | (-) 42015 | -0.023307 |
|
|||
|
| 1 1 2 1 | 16 23 1 4 | 171 188 | (-) 42433 | -0.023821 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9686
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198639
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.023290
|
|||
|
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.348537
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.348676 9.487954
|
|||
|
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.348676
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.348676 9.487953
|
|||
|
|
|||
|
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 1 -112.320852000419549
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.4880 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0987 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1321 % / 0.7692 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.4858
|
|||
|
|
|||
|
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 | | 0.810030 |
|
|||
|
| 2 1 | 2 5 | 126 | | -0.510720 |
|
|||
|
| 2 1 | 3 5 | 127 | | 0.258502 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | -0.023900 |
|
|||
|
| 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.022572 |
|
|||
|
| 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | -0.031552 |
|
|||
|
| 1 1 2 1 | 50 21 1 4 | 205 186 | (-) 42015 | -0.024118 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9932
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199097
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018987
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 108480
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 15 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= 0.658818
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.4138281528 11.2608368640
|
|||
|
2 0.5347552738 14.5514312143
|
|||
|
3 0.6565488533 17.8656031007
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -112.255699717790847
|
|||
|
@@ 3 2 -112.134772596814457
|
|||
|
@@ 3 3 -112.012979017301959
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.2608 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.0657 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.9343 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.9813
|
|||
|
|
|||
|
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 | | 0.938131 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 29 22 1 4 | 29 187 | 42065 | 0.058857 |
|
|||
|
| 3 1 1 1 | 29 22 2 4 | 60 187 | 42096 | 0.062173 |
|
|||
|
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.079600 |
|
|||
|
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.108167 |
|
|||
|
| 1 1 3 1 | 34 21 1 4 | 205 186 | 42015 | 0.076032 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9546
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193975
|
|||
|
|
|||
|
Printed all double excitations greater than 0.048721
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.5514 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.4932 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.5068 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.6031
|
|||
|
|
|||
|
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 | | 0.207258 |
|
|||
|
| 3 1 | 2 5 | 126 | | 0.928025 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 26 23 3 4 | 88 188 | 42350 | -0.044066 |
|
|||
|
| 3 1 1 1 | 16 23 5 4 | 140 188 | 42402 | 0.057546 |
|
|||
|
| 4 1 2 1 | 16 23 1 4 | 171 188 | 42433 | 0.082405 |
|
|||
|
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.056164 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9588
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195441
|
|||
|
|
|||
|
Printed all double excitations greater than 0.042459
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.8656 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 93.3370 %
|
|||
|
|
|||
|
Double Excitation Contribution : 6.6630 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.7428
|
|||
|
|
|||
|
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 | | 0.852375 |
|
|||
|
| 3 1 | 2 4 | 95 | | -0.359449 |
|
|||
|
| 3 1 | 3 4 | 96 | | 0.230653 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 31 30 3 3 | 93 140 | 31507 | 0.053731 |
|
|||
|
| 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.074736 |
|
|||
|
| 3 1 1 1 | 9 31 1 3 | 9 141 | 31649 | -0.053516 |
|
|||
|
| 3 1 1 1 | 10 31 1 3 | 10 141 | 31650 | 0.064399 |
|
|||
|
| 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | 0.059820 |
|
|||
|
| 1 1 3 1 | 34 30 1 3 | 205 140 | 31619 | 0.059509 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9652
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193222
|
|||
|
|
|||
|
Printed all double excitations greater than 0.051626
|
|||
|
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.656549
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.413830 11.260900
|
|||
|
2 0.534758 14.551502
|
|||
|
3 0.656546 17.865537
|
|||
|
|
|||
|
Converged root to diff. 0.000002 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 3 -112.012981444845593
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.2609 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.0657 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.9343 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.9813
|
|||
|
|
|||
|
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 | | 0.938130 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 29 22 1 4 | 29 187 | 42065 | 0.058857 |
|
|||
|
| 3 1 1 1 | 29 22 2 4 | 60 187 | 42096 | 0.062173 |
|
|||
|
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.079600 |
|
|||
|
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.108167 |
|
|||
|
| 1 1 3 1 | 34 21 1 4 | 205 186 | 42015 | 0.076032 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9546
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193975
|
|||
|
|
|||
|
Printed all double excitations greater than 0.048721
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.5515 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.4932 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.5068 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.6031
|
|||
|
|
|||
|
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 | | 0.207254 |
|
|||
|
| 3 1 | 2 5 | 126 | | 0.928025 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 26 23 3 4 | 88 188 | 42350 | -0.044066 |
|
|||
|
| 3 1 1 1 | 16 23 5 4 | 140 188 | 42402 | 0.057546 |
|
|||
|
| 4 1 2 1 | 16 23 1 4 | 171 188 | 42433 | 0.082405 |
|
|||
|
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.056163 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9588
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195441
|
|||
|
|
|||
|
Printed all double excitations greater than 0.042459
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.8655 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 93.3370 %
|
|||
|
|
|||
|
Double Excitation Contribution : 6.6630 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.7428
|
|||
|
|
|||
|
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 | | 0.852375 |
|
|||
|
| 3 1 | 2 4 | 95 | | -0.359448 |
|
|||
|
| 3 1 | 3 4 | 96 | | 0.230653 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 31 30 3 3 | 93 140 | 31507 | 0.053731 |
|
|||
|
| 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.074736 |
|
|||
|
| 3 1 1 1 | 9 31 1 3 | 9 141 | 31649 | -0.053516 |
|
|||
|
| 3 1 1 1 | 10 31 1 3 | 10 141 | 31650 | 0.064399 |
|
|||
|
| 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | 0.059820 |
|
|||
|
| 1 1 3 1 | 34 30 1 3 | 205 140 | 31619 | 0.059509 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9652
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193222
|
|||
|
|
|||
|
Printed all double excitations greater than 0.051626
|
|||
|
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.534758
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.413986 11.265123
|
|||
|
2 0.534927 14.556091
|
|||
|
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.534927
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.413986 11.265119
|
|||
|
2 0.534926 14.556086
|
|||
|
|
|||
|
Converged root to diff. 0.000000 for root 2 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 2 -112.134601522252879
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.2651 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.1072 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.8928 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.9962
|
|||
|
|
|||
|
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 | | 0.938329 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 29 22 1 4 | 29 187 | 42065 | 0.058540 |
|
|||
|
| 3 1 1 1 | 29 22 2 4 | 60 187 | 42096 | 0.061864 |
|
|||
|
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.079023 |
|
|||
|
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.107699 |
|
|||
|
| 1 1 3 1 | 34 21 1 4 | 205 186 | 42015 | 0.075940 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9546
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194018
|
|||
|
|
|||
|
Printed all double excitations greater than 0.048550
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.5561 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.5246 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.4754 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.6200
|
|||
|
|
|||
|
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 | | 0.207233 |
|
|||
|
| 3 1 | 2 5 | 126 | | 0.928175 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 26 23 3 4 | 88 188 | 42350 | -0.043931 |
|
|||
|
| 3 1 1 1 | 16 23 5 4 | 140 188 | 42402 | 0.057301 |
|
|||
|
| 4 1 2 1 | 16 23 1 4 | 171 188 | 42433 | 0.082088 |
|
|||
|
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.055779 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9589
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195473
|
|||
|
|
|||
|
Printed all double excitations greater than 0.042310
|
|||
|
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.413986
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.414130 11.269053
|
|||
|
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.414130
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.414130 11.269049
|
|||
|
|
|||
|
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 1 -112.255397917658826
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.2690 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.1441 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.8559 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.0096
|
|||
|
|
|||
|
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 | | 0.938522 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 29 22 1 4 | 29 187 | 42065 | 0.058262 |
|
|||
|
| 3 1 1 1 | 29 22 2 4 | 60 187 | 42096 | 0.061590 |
|
|||
|
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.078523 |
|
|||
|
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.107292 |
|
|||
|
| 1 1 3 1 | 34 21 1 4 | 205 186 | 42015 | 0.075859 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9547
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194056
|
|||
|
|
|||
|
Printed all double excitations greater than 0.048398
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 216734
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 18 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= 0.625903
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.3484018875 9.4804976215
|
|||
|
2 0.4924523199 13.4003092817
|
|||
|
3 0.6244012383 16.9908219978
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -112.321125983090127
|
|||
|
@@ 3 2 -112.177075550746324
|
|||
|
@@ 3 3 -112.045126632293403
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.4805 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0885 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1333 % / 0.7782 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.4262
|
|||
|
|
|||
|
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 | | 0.809956 |
|
|||
|
| 3 1 | 2 5 | 126 | | -0.510704 |
|
|||
|
| 3 1 | 3 5 | 127 | | 0.258570 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | -0.024120 |
|
|||
|
| 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.022883 |
|
|||
|
| 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | -0.031826 |
|
|||
|
| 1 1 3 1 | 34 21 1 4 | 205 186 | (-) 42015 | -0.024183 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9932
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199086
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019095
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.4003 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.6334 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2089 % / 1.1577 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.4954
|
|||
|
|
|||
|
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 | | 0.549099 |
|
|||
|
| 3 1 | 2 5 | 126 | | 0.794779 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | -0.030347 |
|
|||
|
| 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.031572 |
|
|||
|
| 3 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | -0.034247 |
|
|||
|
| 3 1 1 1 | 16 23 5 4 | 140 188 | (-) 42402 | -0.023928 |
|
|||
|
| 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | -0.028313 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9683
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198629
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.023381
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.9908 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.1232 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.4525 % / 1.4243 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.2307
|
|||
|
|
|||
|
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 | | 0.784823 |
|
|||
|
| 3 1 | 2 4 | 95 | | -0.509907 |
|
|||
|
| 3 1 | 3 4 | 96 | | 0.271830 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 29 39 5 2 | 153 94 | (-) 21171 | -0.007303 |
|
|||
|
| 3 1 1 1 | 11 30 2 3 | 42 140 | (-) 31456 | 0.007346 |
|
|||
|
| 3 1 1 1 | 16 30 2 3 | 47 140 | (+) 31461 | 0.005866 |
|
|||
|
| 3 1 1 1 | 31 30 3 3 | 93 140 | (-) 31507 | -0.025227 |
|
|||
|
| 3 1 1 1 | 2 30 4 3 | 95 140 | (-) 31509 | 0.010806 |
|
|||
|
| 3 1 1 1 | 4 30 4 3 | 97 140 | (-) 31511 | -0.013254 |
|
|||
|
| 3 1 1 1 | 5 30 4 3 | 98 140 | (-) 31512 | 0.018259 |
|
|||
|
| 3 1 1 1 | 7 30 4 3 | 100 140 | (-) 31514 | -0.007059 |
|
|||
|
| 3 1 1 1 | 9 30 4 3 | 102 140 | (-) 31516 | -0.009308 |
|
|||
|
| 3 1 1 1 | 12 30 4 3 | 105 140 | (-) 31519 | 0.013955 |
|
|||
|
| 3 1 1 1 | 16 30 4 3 | 109 140 | (-) 31523 | 0.008433 |
|
|||
|
| 3 1 1 1 | 25 30 5 3 | 149 140 | (-) 31563 | -0.013515 |
|
|||
|
| 3 1 1 1 | 26 30 5 3 | 150 140 | (-) 31564 | -0.008920 |
|
|||
|
| 3 1 1 1 | 27 30 5 3 | 151 140 | (-) 31565 | 0.006041 |
|
|||
|
| 3 1 1 1 | 28 30 5 3 | 152 140 | (-) 31566 | -0.008340 |
|
|||
|
| 3 1 1 1 | 30 30 5 3 | 154 140 | (-) 31568 | -0.009407 |
|
|||
|
| 3 1 1 1 | 31 30 5 3 | 155 140 | (-) 31569 | 0.009605 |
|
|||
|
| 3 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.021392 |
|
|||
|
| 3 1 1 1 | 9 31 1 3 | 9 141 | (-) 31649 | 0.018667 |
|
|||
|
| 3 1 1 1 | 10 31 1 3 | 10 141 | (+) 31650 | 0.017925 |
|
|||
|
| 3 1 1 1 | 10 31 1 3 | 10 141 | (-) 31650 | -0.024975 |
|
|||
|
| 3 1 1 1 | 11 31 1 3 | 11 141 | (+) 31651 | -0.010994 |
|
|||
|
| 3 1 1 1 | 11 31 1 3 | 11 141 | (-) 31651 | 0.014385 |
|
|||
|
| 3 1 1 1 | 15 31 1 3 | 15 141 | (+) 31655 | -0.007231 |
|
|||
|
| 3 1 1 1 | 15 31 1 3 | 15 141 | (-) 31655 | 0.007342 |
|
|||
|
| 3 1 1 1 | 16 31 1 3 | 16 141 | (-) 31656 | -0.005538 |
|
|||
|
| 3 1 1 1 | 2 32 2 3 | 33 142 | (-) 31899 | 0.012700 |
|
|||
|
| 3 1 1 1 | 3 32 2 3 | 34 142 | (-) 31900 | -0.008260 |
|
|||
|
| 3 1 1 1 | 6 32 2 3 | 37 142 | (-) 31903 | 0.006665 |
|
|||
|
| 3 1 1 1 | 26 32 3 3 | 88 142 | (-) 31954 | 0.015184 |
|
|||
|
| 3 1 1 1 | 27 32 3 3 | 89 142 | (-) 31955 | -0.018278 |
|
|||
|
| 3 1 1 1 | 28 32 3 3 | 90 142 | (-) 31956 | 0.016522 |
|
|||
|
| 3 1 1 1 | 29 32 3 3 | 91 142 | (-) 31957 | 0.009414 |
|
|||
|
| 3 1 1 1 | 30 32 3 3 | 92 142 | (-) 31958 | -0.007543 |
|
|||
|
| 3 1 1 1 | 26 32 4 3 | 119 142 | (-) 31985 | 0.007444 |
|
|||
|
| 3 1 1 1 | 27 32 4 3 | 120 142 | (-) 31986 | -0.015462 |
|
|||
|
| 3 1 1 1 | 28 32 4 3 | 121 142 | (-) 31987 | 0.015071 |
|
|||
|
| 3 1 1 1 | 29 32 4 3 | 122 142 | (+) 31988 | 0.006276 |
|
|||
|
| 3 1 1 1 | 29 32 4 3 | 122 142 | (-) 31988 | -0.008711 |
|
|||
|
| 3 1 1 1 | 30 32 4 3 | 123 142 | (-) 31989 | -0.007851 |
|
|||
|
| 3 1 1 1 | 20 33 5 3 | 144 143 | (-) 32236 | -0.008624 |
|
|||
|
| 3 1 1 1 | 21 33 5 3 | 145 143 | (-) 32237 | 0.008091 |
|
|||
|
| 3 1 1 1 | 5 34 1 3 | 5 144 | (-) 32323 | 0.007986 |
|
|||
|
| 3 1 1 1 | 22 35 4 3 | 115 145 | (-) 32659 | -0.005847 |
|
|||
|
| 3 1 1 1 | 17 36 5 3 | 141 146 | (-) 32911 | -0.008203 |
|
|||
|
| 3 1 1 1 | 22 36 5 3 | 146 146 | (-) 32916 | -0.007285 |
|
|||
|
| 3 1 1 1 | 19 38 4 3 | 112 148 | (-) 33334 | -0.006012 |
|
|||
|
| 3 1 1 1 | 20 21 5 4 | 144 186 | (+) 41954 | -0.007359 |
|
|||
|
| 3 1 1 1 | 21 21 5 4 | 145 186 | (+) 41955 | -0.009864 |
|
|||
|
| 3 1 1 1 | 22 21 5 4 | 146 186 | (+) 41956 | -0.009708 |
|
|||
|
| 3 1 1 1 | 23 21 5 4 | 147 186 | (-) 41957 | -0.011232 |
|
|||
|
| 3 1 1 1 | 24 21 5 4 | 148 186 | (+) 41958 | -0.010621 |
|
|||
|
| 3 1 1 1 | 26 21 5 4 | 150 186 | (+) 41960 | -0.007219 |
|
|||
|
| 3 1 1 1 | 27 21 5 4 | 151 186 | (+) 41961 | 0.007196 |
|
|||
|
| 3 1 1 1 | 29 23 1 4 | 29 188 | (+) 42291 | 0.010839 |
|
|||
|
| 3 1 1 1 | 1 23 2 4 | 32 188 | (-) 42294 | 0.010862 |
|
|||
|
| 3 1 1 1 | 2 23 2 4 | 33 188 | (+) 42295 | 0.008330 |
|
|||
|
| 3 1 1 1 | 8 23 2 4 | 39 188 | (-) 42301 | -0.006072 |
|
|||
|
| 3 1 1 1 | 16 24 5 4 | 140 189 | (+) 42628 | -0.008567 |
|
|||
|
| 3 1 1 1 | 17 24 5 4 | 141 189 | (+) 42629 | 0.006624 |
|
|||
|
| 3 1 1 1 | 19 24 5 4 | 143 189 | (-) 42631 | -0.008128 |
|
|||
|
| 4 1 2 1 | 1 39 1 2 | 156 94 | (-) 21174 | -0.006391 |
|
|||
|
| 1 1 3 1 | 13 39 1 2 | 184 94 | (-) 21202 | -0.006449 |
|
|||
|
| 1 1 3 1 | 16 39 1 2 | 187 94 | (-) 21205 | -0.006290 |
|
|||
|
| 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | -0.026996 |
|
|||
|
| 1 1 3 1 | 33 30 1 3 | 204 140 | (-) 31618 | 0.021843 |
|
|||
|
| 1 1 3 1 | 34 30 1 3 | 205 140 | (-) 31619 | -0.026939 |
|
|||
|
| 1 1 3 1 | 35 30 1 3 | 206 140 | (-) 31620 | -0.015098 |
|
|||
|
| 1 1 3 1 | 36 30 1 3 | 207 140 | (-) 31621 | 0.006063 |
|
|||
|
| 1 1 3 1 | 39 30 1 3 | 210 140 | (-) 31624 | 0.007821 |
|
|||
|
| 1 1 3 1 | 40 30 1 3 | 211 140 | (-) 31625 | -0.006047 |
|
|||
|
| 1 1 3 1 | 33 31 1 3 | 204 141 | (-) 31844 | 0.014488 |
|
|||
|
| 1 1 3 1 | 37 31 1 3 | 208 141 | (-) 31848 | 0.007954 |
|
|||
|
| 1 1 3 1 | 38 31 1 3 | 209 141 | (-) 31849 | -0.009844 |
|
|||
|
| 1 1 3 1 | 45 31 1 3 | 216 141 | (-) 31856 | -0.007805 |
|
|||
|
| 1 1 3 1 | 28 33 1 3 | 199 143 | (-) 32291 | -0.005485 |
|
|||
|
| 1 1 3 1 | 29 33 1 3 | 200 143 | (-) 32292 | 0.010557 |
|
|||
|
| 4 2 1 1 | 7 16 3 3 | 39 78 | (-) 87135 | 0.011232 |
|
|||
|
| 4 2 1 1 | 8 16 3 3 | 40 78 | (-) 87136 | -0.010862 |
|
|||
|
| 4 2 1 1 | 9 16 3 3 | 41 78 | (-) 87137 | 0.008128 |
|
|||
|
| 4 2 1 1 | 2 19 5 3 | 66 81 | (-) 87588 | 0.006072 |
|
|||
|
| 4 2 1 1 | 10 10 5 4 | 74 103 | (-) 90720 | -0.006041 |
|
|||
|
| 4 2 1 1 | 1 5 1 5 | 1 129 | (+) 94339 | -0.009628 |
|
|||
|
| 4 2 1 1 | 1 5 1 5 | 1 129 | (-) 94339 | -0.006202 |
|
|||
|
| 4 2 1 1 | 9 8 2 5 | 25 132 | (+) 94789 | 0.007356 |
|
|||
|
| 3 2 2 1 | 2 6 1 5 | 82 130 | (+) 94562 | 0.010578 |
|
|||
|
| 3 2 2 1 | 3 6 1 5 | 83 130 | (+) 94563 | -0.011759 |
|
|||
|
| 3 2 2 1 | 4 6 1 5 | 84 130 | (+) 94564 | 0.011703 |
|
|||
|
| 3 2 2 1 | 5 6 1 5 | 85 130 | (+) 94565 | 0.005791 |
|
|||
|
| 2 2 3 1 | 29 4 1 5 | 140 128 | (+) 94336 | -0.020527 |
|
|||
|
| 2 2 3 1 | 29 4 1 5 | 140 128 | (-) 94336 | -0.005925 |
|
|||
|
| 2 2 3 1 | 30 4 1 5 | 141 128 | (+) 94337 | 0.013298 |
|
|||
|
| 2 2 3 1 | 30 4 1 5 | 141 128 | (-) 94337 | 0.008258 |
|
|||
|
| 2 2 3 1 | 31 4 1 5 | 142 128 | (+) 94338 | -0.020781 |
|
|||
|
| 2 2 3 1 | 31 4 1 5 | 142 128 | (-) 94338 | -0.006851 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9813
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198114
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.005480
|
|||
|
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.624401
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.348402 9.480514
|
|||
|
2 0.492452 13.400308
|
|||
|
3 0.624397 16.990701
|
|||
|
|
|||
|
Converged root to diff. 0.000004 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 3 -112.045131091724059
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.4805 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0885 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1333 % / 0.7782 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.4262
|
|||
|
|
|||
|
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 | | 0.809957 |
|
|||
|
| 3 1 | 2 5 | 126 | | -0.510702 |
|
|||
|
| 3 1 | 3 5 | 127 | | 0.258569 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | -0.024120 |
|
|||
|
| 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.022883 |
|
|||
|
| 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | -0.031826 |
|
|||
|
| 1 1 3 1 | 34 21 1 4 | 205 186 | (-) 42015 | -0.024183 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9932
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199086
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019095
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.4003 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.6334 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2089 % / 1.1577 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.4954
|
|||
|
|
|||
|
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 | | 0.549094 |
|
|||
|
| 3 1 | 2 5 | 126 | | 0.794782 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | -0.030347 |
|
|||
|
| 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.031572 |
|
|||
|
| 3 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | -0.034247 |
|
|||
|
| 3 1 1 1 | 16 23 5 4 | 140 188 | (-) 42402 | -0.023928 |
|
|||
|
| 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | -0.028313 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9683
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198629
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.023381
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.9907 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.1232 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.4525 % / 1.4243 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.2307
|
|||
|
|
|||
|
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 | | 0.784823 |
|
|||
|
| 3 1 | 2 4 | 95 | | -0.509907 |
|
|||
|
| 3 1 | 3 4 | 96 | | 0.271830 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 29 39 5 2 | 153 94 | (-) 21171 | -0.007303 |
|
|||
|
| 3 1 1 1 | 11 30 2 3 | 42 140 | (-) 31456 | 0.007346 |
|
|||
|
| 3 1 1 1 | 16 30 2 3 | 47 140 | (+) 31461 | 0.005866 |
|
|||
|
| 3 1 1 1 | 31 30 3 3 | 93 140 | (-) 31507 | -0.025227 |
|
|||
|
| 3 1 1 1 | 2 30 4 3 | 95 140 | (-) 31509 | 0.010806 |
|
|||
|
| 3 1 1 1 | 4 30 4 3 | 97 140 | (-) 31511 | -0.013254 |
|
|||
|
| 3 1 1 1 | 5 30 4 3 | 98 140 | (-) 31512 | 0.018259 |
|
|||
|
| 3 1 1 1 | 7 30 4 3 | 100 140 | (-) 31514 | -0.007059 |
|
|||
|
| 3 1 1 1 | 9 30 4 3 | 102 140 | (-) 31516 | -0.009308 |
|
|||
|
| 3 1 1 1 | 12 30 4 3 | 105 140 | (-) 31519 | 0.013955 |
|
|||
|
| 3 1 1 1 | 16 30 4 3 | 109 140 | (-) 31523 | 0.008433 |
|
|||
|
| 3 1 1 1 | 25 30 5 3 | 149 140 | (-) 31563 | -0.013515 |
|
|||
|
| 3 1 1 1 | 26 30 5 3 | 150 140 | (-) 31564 | -0.008920 |
|
|||
|
| 3 1 1 1 | 27 30 5 3 | 151 140 | (-) 31565 | 0.006041 |
|
|||
|
| 3 1 1 1 | 28 30 5 3 | 152 140 | (-) 31566 | -0.008340 |
|
|||
|
| 3 1 1 1 | 30 30 5 3 | 154 140 | (-) 31568 | -0.009407 |
|
|||
|
| 3 1 1 1 | 31 30 5 3 | 155 140 | (-) 31569 | 0.009605 |
|
|||
|
| 3 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.021392 |
|
|||
|
| 3 1 1 1 | 9 31 1 3 | 9 141 | (-) 31649 | 0.018667 |
|
|||
|
| 3 1 1 1 | 10 31 1 3 | 10 141 | (+) 31650 | 0.017925 |
|
|||
|
| 3 1 1 1 | 10 31 1 3 | 10 141 | (-) 31650 | -0.024975 |
|
|||
|
| 3 1 1 1 | 11 31 1 3 | 11 141 | (+) 31651 | -0.010994 |
|
|||
|
| 3 1 1 1 | 11 31 1 3 | 11 141 | (-) 31651 | 0.014385 |
|
|||
|
| 3 1 1 1 | 15 31 1 3 | 15 141 | (+) 31655 | -0.007231 |
|
|||
|
| 3 1 1 1 | 15 31 1 3 | 15 141 | (-) 31655 | 0.007342 |
|
|||
|
| 3 1 1 1 | 16 31 1 3 | 16 141 | (-) 31656 | -0.005538 |
|
|||
|
| 3 1 1 1 | 2 32 2 3 | 33 142 | (-) 31899 | 0.012700 |
|
|||
|
| 3 1 1 1 | 3 32 2 3 | 34 142 | (-) 31900 | -0.008260 |
|
|||
|
| 3 1 1 1 | 6 32 2 3 | 37 142 | (-) 31903 | 0.006665 |
|
|||
|
| 3 1 1 1 | 26 32 3 3 | 88 142 | (-) 31954 | 0.015184 |
|
|||
|
| 3 1 1 1 | 27 32 3 3 | 89 142 | (-) 31955 | -0.018278 |
|
|||
|
| 3 1 1 1 | 28 32 3 3 | 90 142 | (-) 31956 | 0.016522 |
|
|||
|
| 3 1 1 1 | 29 32 3 3 | 91 142 | (-) 31957 | 0.009414 |
|
|||
|
| 3 1 1 1 | 30 32 3 3 | 92 142 | (-) 31958 | -0.007543 |
|
|||
|
| 3 1 1 1 | 26 32 4 3 | 119 142 | (-) 31985 | 0.007444 |
|
|||
|
| 3 1 1 1 | 27 32 4 3 | 120 142 | (-) 31986 | -0.015462 |
|
|||
|
| 3 1 1 1 | 28 32 4 3 | 121 142 | (-) 31987 | 0.015071 |
|
|||
|
| 3 1 1 1 | 29 32 4 3 | 122 142 | (+) 31988 | 0.006276 |
|
|||
|
| 3 1 1 1 | 29 32 4 3 | 122 142 | (-) 31988 | -0.008711 |
|
|||
|
| 3 1 1 1 | 30 32 4 3 | 123 142 | (-) 31989 | -0.007851 |
|
|||
|
| 3 1 1 1 | 20 33 5 3 | 144 143 | (-) 32236 | -0.008624 |
|
|||
|
| 3 1 1 1 | 21 33 5 3 | 145 143 | (-) 32237 | 0.008091 |
|
|||
|
| 3 1 1 1 | 5 34 1 3 | 5 144 | (-) 32323 | 0.007986 |
|
|||
|
| 3 1 1 1 | 22 35 4 3 | 115 145 | (-) 32659 | -0.005847 |
|
|||
|
| 3 1 1 1 | 17 36 5 3 | 141 146 | (-) 32911 | -0.008203 |
|
|||
|
| 3 1 1 1 | 22 36 5 3 | 146 146 | (-) 32916 | -0.007285 |
|
|||
|
| 3 1 1 1 | 19 38 4 3 | 112 148 | (-) 33334 | -0.006012 |
|
|||
|
| 3 1 1 1 | 20 21 5 4 | 144 186 | (+) 41954 | -0.007359 |
|
|||
|
| 3 1 1 1 | 21 21 5 4 | 145 186 | (+) 41955 | -0.009864 |
|
|||
|
| 3 1 1 1 | 22 21 5 4 | 146 186 | (+) 41956 | -0.009708 |
|
|||
|
| 3 1 1 1 | 23 21 5 4 | 147 186 | (-) 41957 | -0.011232 |
|
|||
|
| 3 1 1 1 | 24 21 5 4 | 148 186 | (+) 41958 | -0.010621 |
|
|||
|
| 3 1 1 1 | 26 21 5 4 | 150 186 | (+) 41960 | -0.007219 |
|
|||
|
| 3 1 1 1 | 27 21 5 4 | 151 186 | (+) 41961 | 0.007196 |
|
|||
|
| 3 1 1 1 | 29 23 1 4 | 29 188 | (+) 42291 | 0.010839 |
|
|||
|
| 3 1 1 1 | 1 23 2 4 | 32 188 | (-) 42294 | 0.010862 |
|
|||
|
| 3 1 1 1 | 2 23 2 4 | 33 188 | (+) 42295 | 0.008330 |
|
|||
|
| 3 1 1 1 | 8 23 2 4 | 39 188 | (-) 42301 | -0.006072 |
|
|||
|
| 3 1 1 1 | 16 24 5 4 | 140 189 | (+) 42628 | -0.008567 |
|
|||
|
| 3 1 1 1 | 17 24 5 4 | 141 189 | (+) 42629 | 0.006624 |
|
|||
|
| 3 1 1 1 | 19 24 5 4 | 143 189 | (-) 42631 | -0.008128 |
|
|||
|
| 4 1 2 1 | 1 39 1 2 | 156 94 | (-) 21174 | -0.006391 |
|
|||
|
| 1 1 3 1 | 13 39 1 2 | 184 94 | (-) 21202 | -0.006449 |
|
|||
|
| 1 1 3 1 | 16 39 1 2 | 187 94 | (-) 21205 | -0.006290 |
|
|||
|
| 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | -0.026996 |
|
|||
|
| 1 1 3 1 | 33 30 1 3 | 204 140 | (-) 31618 | 0.021843 |
|
|||
|
| 1 1 3 1 | 34 30 1 3 | 205 140 | (-) 31619 | -0.026939 |
|
|||
|
| 1 1 3 1 | 35 30 1 3 | 206 140 | (-) 31620 | -0.015098 |
|
|||
|
| 1 1 3 1 | 36 30 1 3 | 207 140 | (-) 31621 | 0.006063 |
|
|||
|
| 1 1 3 1 | 39 30 1 3 | 210 140 | (-) 31624 | 0.007821 |
|
|||
|
| 1 1 3 1 | 40 30 1 3 | 211 140 | (-) 31625 | -0.006047 |
|
|||
|
| 1 1 3 1 | 33 31 1 3 | 204 141 | (-) 31844 | 0.014488 |
|
|||
|
| 1 1 3 1 | 37 31 1 3 | 208 141 | (-) 31848 | 0.007954 |
|
|||
|
| 1 1 3 1 | 38 31 1 3 | 209 141 | (-) 31849 | -0.009844 |
|
|||
|
| 1 1 3 1 | 45 31 1 3 | 216 141 | (-) 31856 | -0.007805 |
|
|||
|
| 1 1 3 1 | 28 33 1 3 | 199 143 | (-) 32291 | -0.005485 |
|
|||
|
| 1 1 3 1 | 29 33 1 3 | 200 143 | (-) 32292 | 0.010557 |
|
|||
|
| 4 2 1 1 | 7 16 3 3 | 39 78 | (-) 87135 | 0.011232 |
|
|||
|
| 4 2 1 1 | 8 16 3 3 | 40 78 | (-) 87136 | -0.010862 |
|
|||
|
| 4 2 1 1 | 9 16 3 3 | 41 78 | (-) 87137 | 0.008128 |
|
|||
|
| 4 2 1 1 | 2 19 5 3 | 66 81 | (-) 87588 | 0.006072 |
|
|||
|
| 4 2 1 1 | 10 10 5 4 | 74 103 | (-) 90720 | -0.006041 |
|
|||
|
| 4 2 1 1 | 1 5 1 5 | 1 129 | (+) 94339 | -0.009628 |
|
|||
|
| 4 2 1 1 | 1 5 1 5 | 1 129 | (-) 94339 | -0.006202 |
|
|||
|
| 4 2 1 1 | 9 8 2 5 | 25 132 | (+) 94789 | 0.007356 |
|
|||
|
| 3 2 2 1 | 2 6 1 5 | 82 130 | (+) 94562 | 0.010578 |
|
|||
|
| 3 2 2 1 | 3 6 1 5 | 83 130 | (+) 94563 | -0.011759 |
|
|||
|
| 3 2 2 1 | 4 6 1 5 | 84 130 | (+) 94564 | 0.011703 |
|
|||
|
| 3 2 2 1 | 5 6 1 5 | 85 130 | (+) 94565 | 0.005791 |
|
|||
|
| 2 2 3 1 | 29 4 1 5 | 140 128 | (+) 94336 | -0.020527 |
|
|||
|
| 2 2 3 1 | 29 4 1 5 | 140 128 | (-) 94336 | -0.005925 |
|
|||
|
| 2 2 3 1 | 30 4 1 5 | 141 128 | (+) 94337 | 0.013298 |
|
|||
|
| 2 2 3 1 | 30 4 1 5 | 141 128 | (-) 94337 | 0.008258 |
|
|||
|
| 2 2 3 1 | 31 4 1 5 | 142 128 | (+) 94338 | -0.020781 |
|
|||
|
| 2 2 3 1 | 31 4 1 5 | 142 128 | (-) 94338 | -0.006851 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9813
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198114
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.005480
|
|||
|
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.492452
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.348537 9.484183
|
|||
|
2 0.492603 13.404416
|
|||
|
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.492603
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.348537 9.484181
|
|||
|
2 0.492603 13.404416
|
|||
|
|
|||
|
Converged root to diff. -0.000000 for root 2 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 2 -112.176924636914549
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.4842 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0936 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1327 % / 0.7737 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.4560
|
|||
|
|
|||
|
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 | | 0.809973 |
|
|||
|
| 3 1 | 2 5 | 126 | | -0.510738 |
|
|||
|
| 3 1 | 3 5 | 127 | | 0.258547 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | -0.024010 |
|
|||
|
| 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.022724 |
|
|||
|
| 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | -0.031687 |
|
|||
|
| 1 1 3 1 | 34 21 1 4 | 205 186 | (-) 42015 | -0.024151 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9932
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199092
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019041
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.4044 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.6440 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2074 % / 1.1487 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.5291
|
|||
|
|
|||
|
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 | | 0.549004 |
|
|||
|
| 3 1 | 2 5 | 126 | | 0.794900 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | -0.030175 |
|
|||
|
| 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.031367 |
|
|||
|
| 3 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | -0.034100 |
|
|||
|
| 3 1 1 1 | 16 23 5 4 | 140 188 | (-) 42402 | -0.023821 |
|
|||
|
| 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | -0.028140 |
|
|||
|
| 1 1 3 1 | 34 21 1 4 | 205 186 | (-) 42015 | -0.023307 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9686
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198639
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.023290
|
|||
|
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.348537
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.348676 9.487954
|
|||
|
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.348676
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.348676 9.487953
|
|||
|
|
|||
|
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 1 -112.320852000419549
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.4880 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0987 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1321 % / 0.7692 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.4858
|
|||
|
|
|||
|
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 | | 0.810030 |
|
|||
|
| 3 1 | 2 5 | 126 | | -0.510720 |
|
|||
|
| 3 1 | 3 5 | 127 | | 0.258502 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | -0.023900 |
|
|||
|
| 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.022572 |
|
|||
|
| 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | -0.031552 |
|
|||
|
| 1 1 3 1 | 34 21 1 4 | 205 186 | (-) 42015 | -0.024118 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9932
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199097
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018987
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 99072
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 21 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= 0.724908
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.6882067710 18.7270588623
|
|||
|
2 0.6901774650 18.7806841719
|
|||
|
3 0.7205298791 19.6066153745
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -111.981321099612018
|
|||
|
@@ 4 2 -111.979350405684428
|
|||
|
@@ 4 3 -111.948997991556382
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.7271 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.8469 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.1531 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.1504
|
|||
|
|
|||
|
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 | | 0.554271 |
|
|||
|
| 2 3 | 2 1 | 113 | | -0.317014 |
|
|||
|
| 3 2 | 1 1 | 81 | | 0.554271 |
|
|||
|
| 3 2 | 2 1 | 82 | | -0.317014 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.106353 |
|
|||
|
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | 0.099504 |
|
|||
|
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.099504 |
|
|||
|
| 3 2 1 1 | 2 2 5 5 | 126 126 | 28376 | -0.073468 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9230
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190627
|
|||
|
|
|||
|
Printed all double excitations greater than 0.060508
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.7807 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.5085 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.4915 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.6113
|
|||
|
|
|||
|
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 | | 0.572151 |
|
|||
|
| 2 3 | 2 1 | 113 | | -0.330822 |
|
|||
|
| 3 2 | 1 1 | 81 | | -0.572151 |
|
|||
|
| 3 2 | 2 1 | 82 | | 0.330822 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 2 1 4 3 | 95 63 | 14107 | -0.009288 |
|
|||
|
| 3 2 1 1 | 3 1 5 3 | 127 63 | 14139 | 0.008530 |
|
|||
|
| 3 2 1 1 | 1 2 3 4 | 63 95 | 21307 | 0.009288 |
|
|||
|
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.030604 |
|
|||
|
| 3 2 1 1 | 3 1 5 5 | 127 125 | 28151 | 0.020821 |
|
|||
|
| 3 2 1 1 | 5 1 5 5 | 129 125 | 28153 | -0.011055 |
|
|||
|
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.030604 |
|
|||
|
| 3 2 1 1 | 1 3 3 5 | 63 127 | 28539 | -0.008530 |
|
|||
|
| 3 2 1 1 | 1 3 5 5 | 125 127 | 28601 | -0.020821 |
|
|||
|
| 3 2 1 1 | 1 5 5 5 | 125 129 | 29053 | 0.011055 |
|
|||
|
| 4 2 2 1 | 9 1 1 3 | 164 63 | 14176 | -0.011152 |
|
|||
|
| 4 2 2 1 | 2 1 1 5 | 157 125 | 28181 | -0.009887 |
|
|||
|
| 4 2 2 1 | 4 1 1 5 | 159 125 | 28183 | 0.019698 |
|
|||
|
| 4 2 2 1 | 11 1 1 5 | 166 125 | 28190 | -0.009166 |
|
|||
|
| 4 2 2 1 | 4 2 1 5 | 159 126 | 28409 | -0.017656 |
|
|||
|
| 4 2 2 1 | 11 2 1 5 | 166 126 | 28416 | 0.010099 |
|
|||
|
| 4 2 2 1 | 4 3 1 5 | 159 127 | 28635 | 0.012924 |
|
|||
|
| 1 2 3 1 | 41 1 1 3 | 212 63 | 14224 | -0.011152 |
|
|||
|
| 1 2 3 1 | 40 1 1 5 | 211 125 | 28235 | -0.019698 |
|
|||
|
| 1 2 3 1 | 42 1 1 5 | 213 125 | 28237 | 0.009166 |
|
|||
|
| 1 2 3 1 | 40 2 1 5 | 211 126 | 28461 | 0.017656 |
|
|||
|
| 1 2 3 1 | 42 2 1 5 | 213 126 | 28463 | -0.010099 |
|
|||
|
| 1 2 3 1 | 40 3 1 5 | 211 127 | 28687 | -0.012924 |
|
|||
|
| 3 1 1 2 | 1 1 5 1 | 125 156 | 35155 | 0.019698 |
|
|||
|
| 3 1 1 2 | 2 1 5 1 | 126 156 | 35156 | -0.017656 |
|
|||
|
| 3 1 1 2 | 3 1 5 1 | 127 156 | 35157 | 0.012924 |
|
|||
|
| 3 1 1 2 | 1 2 3 1 | 63 157 | 35319 | 0.011152 |
|
|||
|
| 3 1 1 2 | 1 3 5 1 | 125 158 | 35607 | -0.009166 |
|
|||
|
| 3 1 1 2 | 2 3 5 1 | 126 158 | 35608 | 0.010099 |
|
|||
|
| 3 1 1 2 | 1 18 5 1 | 125 173 | 38997 | 0.009887 |
|
|||
|
| 3 1 1 2 | 1 20 5 1 | 125 175 | 39449 | 0.019698 |
|
|||
|
| 3 1 1 2 | 2 20 5 1 | 126 175 | 39450 | -0.017656 |
|
|||
|
| 3 1 1 2 | 3 20 5 1 | 127 175 | 39451 | 0.012924 |
|
|||
|
| 3 1 1 2 | 1 25 3 1 | 63 180 | 40517 | -0.011152 |
|
|||
|
| 3 1 1 2 | 1 27 5 1 | 125 182 | 41031 | -0.009166 |
|
|||
|
| 3 1 1 2 | 2 27 5 1 | 126 182 | 41032 | 0.010099 |
|
|||
|
| 4 1 1 1 | 7 45 1 3 | 7 155 | 72951 | -0.013642 |
|
|||
|
| 4 1 1 1 | 8 45 1 3 | 8 155 | 72952 | 0.010306 |
|
|||
|
| 4 1 1 1 | 4 27 1 4 | 4 192 | 78202 | -0.019402 |
|
|||
|
| 4 1 1 1 | 6 27 1 4 | 6 192 | 78204 | 0.016043 |
|
|||
|
| 4 1 1 1 | 9 27 1 4 | 9 192 | 78207 | 0.008792 |
|
|||
|
| 4 1 1 1 | 11 27 1 4 | 11 192 | 78209 | -0.013269 |
|
|||
|
| 4 1 1 1 | 12 27 4 4 | 60 192 | 78258 | -0.032925 |
|
|||
|
| 4 1 1 1 | 13 27 4 4 | 61 192 | 78259 | -0.014558 |
|
|||
|
| 4 1 1 1 | 14 27 4 4 | 62 192 | 78260 | 0.013642 |
|
|||
|
| 4 1 1 1 | 15 27 4 4 | 63 192 | 78261 | -0.013416 |
|
|||
|
| 4 1 1 1 | 1 27 5 4 | 65 192 | 78263 | -0.021381 |
|
|||
|
| 4 1 1 1 | 2 27 5 4 | 66 192 | 78264 | 0.016922 |
|
|||
|
| 4 1 1 1 | 10 27 5 4 | 74 192 | 78272 | -0.008686 |
|
|||
|
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.032288 |
|
|||
|
| 4 1 1 1 | 4 28 1 4 | 4 193 | 78344 | 0.009468 |
|
|||
|
| 4 1 1 1 | 5 28 1 4 | 5 193 | 78345 | -0.028619 |
|
|||
|
| 4 1 1 1 | 6 28 1 4 | 6 193 | 78346 | 0.010467 |
|
|||
|
| 4 1 1 1 | 8 28 1 4 | 8 193 | 78348 | 0.011180 |
|
|||
|
| 4 1 1 1 | 9 30 2 4 | 25 195 | 78649 | 0.016278 |
|
|||
|
| 4 1 1 1 | 10 30 2 4 | 26 195 | 78650 | -0.012084 |
|
|||
|
| 4 1 1 1 | 11 30 2 4 | 27 195 | 78651 | 0.019104 |
|
|||
|
| 4 1 1 1 | 14 30 2 4 | 30 195 | 78654 | -0.008881 |
|
|||
|
| 4 1 1 1 | 8 30 4 4 | 56 195 | 78680 | 0.014426 |
|
|||
|
| 4 1 1 1 | 9 30 4 4 | 57 195 | 78681 | -0.012084 |
|
|||
|
| 4 1 1 1 | 10 30 4 4 | 58 195 | 78682 | 0.014817 |
|
|||
|
| 4 1 1 1 | 2 45 3 5 | 34 265 | 88598 | -0.008736 |
|
|||
|
| 4 1 1 1 | 1 46 1 5 | 1 266 | 88707 | 0.013642 |
|
|||
|
| 4 1 1 1 | 2 46 1 5 | 2 266 | 88708 | 0.013416 |
|
|||
|
| 4 1 1 1 | 4 46 1 5 | 4 266 | 88710 | 0.021381 |
|
|||
|
| 4 1 1 1 | 5 46 1 5 | 5 266 | 88711 | -0.016922 |
|
|||
|
| 4 1 1 1 | 13 46 1 5 | 13 266 | 88719 | 0.008686 |
|
|||
|
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | 0.032288 |
|
|||
|
| 4 1 1 1 | 6 46 4 5 | 54 266 | 88760 | -0.009468 |
|
|||
|
| 4 1 1 1 | 7 46 4 5 | 55 266 | 88761 | 0.028619 |
|
|||
|
| 4 1 1 1 | 8 46 4 5 | 56 266 | 88762 | 0.010467 |
|
|||
|
| 4 1 1 1 | 10 46 4 5 | 58 266 | 88764 | -0.011180 |
|
|||
|
| 4 1 1 1 | 3 48 4 5 | 51 268 | 89041 | -0.009933 |
|
|||
|
| 4 1 1 1 | 6 48 4 5 | 54 268 | 89044 | -0.010306 |
|
|||
|
| 4 1 1 1 | 7 48 4 5 | 55 268 | 89045 | -0.009469 |
|
|||
|
| 4 1 1 1 | 2 51 2 5 | 18 271 | 89434 | -0.009408 |
|
|||
|
| 4 1 1 1 | 5 55 5 5 | 69 275 | 90053 | 0.009159 |
|
|||
|
| 4 1 1 1 | 10 55 5 5 | 74 275 | 90058 | 0.009175 |
|
|||
|
| 3 1 2 1 | 15 26 1 4 | 95 191 | 78151 | 0.008736 |
|
|||
|
| 3 1 2 1 | 30 32 1 4 | 110 197 | 79018 | 0.009408 |
|
|||
|
| 3 1 2 1 | 5 45 1 5 | 85 265 | 88649 | 0.019402 |
|
|||
|
| 3 1 2 1 | 7 45 1 5 | 87 265 | 88651 | -0.016043 |
|
|||
|
| 3 1 2 1 | 10 45 1 5 | 90 265 | 88654 | -0.008792 |
|
|||
|
| 3 1 2 1 | 12 45 1 5 | 92 265 | 88656 | 0.013269 |
|
|||
|
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | 0.032288 |
|
|||
|
| 3 1 2 1 | 6 46 1 5 | 86 266 | 88792 | 0.032774 |
|
|||
|
| 3 1 2 1 | 7 46 1 5 | 87 266 | 88793 | -0.010347 |
|
|||
|
| 3 1 2 1 | 9 46 1 5 | 89 266 | 88795 | -0.014829 |
|
|||
|
| 3 1 2 1 | 26 48 1 5 | 106 268 | 89096 | -0.014426 |
|
|||
|
| 3 1 2 1 | 27 48 1 5 | 107 268 | 89097 | 0.012084 |
|
|||
|
| 3 1 2 1 | 28 48 1 5 | 108 268 | 89098 | -0.014817 |
|
|||
|
| 2 1 3 1 | 7 44 1 3 | 118 154 | 72920 | 0.013642 |
|
|||
|
| 2 1 3 1 | 8 44 1 3 | 119 154 | 72921 | -0.010306 |
|
|||
|
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.032288 |
|
|||
|
| 2 1 3 1 | 5 27 1 4 | 116 192 | 78314 | -0.032774 |
|
|||
|
| 2 1 3 1 | 6 27 1 4 | 117 192 | 78315 | -0.010347 |
|
|||
|
| 2 1 3 1 | 8 27 1 4 | 119 192 | 78317 | 0.014829 |
|
|||
|
| 2 1 3 1 | 1 29 1 4 | 112 194 | 78594 | 0.009933 |
|
|||
|
| 2 1 3 1 | 4 29 1 4 | 115 194 | 78597 | -0.010306 |
|
|||
|
| 2 1 3 1 | 5 29 1 4 | 116 194 | 78598 | 0.009469 |
|
|||
|
| 2 1 3 1 | 19 36 1 4 | 130 201 | 79606 | -0.009159 |
|
|||
|
| 2 1 3 1 | 24 36 1 4 | 135 201 | 79611 | -0.009175 |
|
|||
|
| 2 1 3 1 | 30 45 1 5 | 141 265 | 88705 | 0.032925 |
|
|||
|
| 2 1 3 1 | 31 45 1 5 | 142 265 | 88706 | 0.014558 |
|
|||
|
| 2 1 3 1 | 26 48 1 5 | 137 268 | 89127 | -0.016278 |
|
|||
|
| 2 1 3 1 | 27 48 1 5 | 138 268 | 89128 | 0.012084 |
|
|||
|
| 2 1 3 1 | 28 48 1 5 | 139 268 | 89129 | -0.019104 |
|
|||
|
| 2 1 3 1 | 31 48 1 5 | 142 268 | 89132 | 0.008881 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9500
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195457
|
|||
|
|
|||
|
Printed all double excitations greater than 0.008477
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.6066 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 92.4265 %
|
|||
|
|
|||
|
Double Excitation Contribution : 7.5735 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.4934
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 5 | 65 | | 0.936706 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.095420 |
|
|||
|
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | 0.071615 |
|
|||
|
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.071615 |
|
|||
|
| 3 2 1 1 | 2 2 5 5 | 126 126 | 28376 | -0.064752 |
|
|||
|
| 4 1 1 1 | 15 44 4 3 | 63 154 | 72865 | -0.076528 |
|
|||
|
| 4 1 1 1 | 16 44 4 3 | 64 154 | 72866 | 0.086480 |
|
|||
|
| 4 1 1 1 | 5 44 5 3 | 69 154 | 72871 | 0.068802 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9587
|
|||
|
|
|||
|
Printed all single excitations greater than 0.192277
|
|||
|
|
|||
|
Printed all double excitations greater than 0.055040
|
|||
|
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.720530
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.688213 18.727236
|
|||
|
2 0.690181 18.780780
|
|||
|
3 0.720536 19.606774
|
|||
|
|
|||
|
Converged root to diff. -0.000006 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 3 -111.948992176465083
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.7272 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.8478 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.1522 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.1506
|
|||
|
|
|||
|
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 | | 0.554290 |
|
|||
|
| 2 3 | 2 1 | 113 | | -0.317017 |
|
|||
|
| 3 2 | 1 1 | 81 | | 0.554290 |
|
|||
|
| 3 2 | 2 1 | 82 | | -0.317017 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.106341 |
|
|||
|
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | 0.099495 |
|
|||
|
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.099495 |
|
|||
|
| 3 2 1 1 | 2 2 5 5 | 126 126 | 28376 | -0.073460 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9230
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190628
|
|||
|
|
|||
|
Printed all double excitations greater than 0.060505
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.7808 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.5097 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.4903 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.6120
|
|||
|
|
|||
|
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 | | 0.572159 |
|
|||
|
| 2 3 | 2 1 | 113 | | -0.330821 |
|
|||
|
| 3 2 | 1 1 | 81 | | -0.572159 |
|
|||
|
| 3 2 | 2 1 | 82 | | 0.330821 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 2 1 4 3 | 95 63 | 14107 | -0.009287 |
|
|||
|
| 3 2 1 1 | 3 1 5 3 | 127 63 | 14139 | 0.008530 |
|
|||
|
| 3 2 1 1 | 1 2 3 4 | 63 95 | 21307 | 0.009287 |
|
|||
|
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.030595 |
|
|||
|
| 3 2 1 1 | 3 1 5 5 | 127 125 | 28151 | 0.020816 |
|
|||
|
| 3 2 1 1 | 5 1 5 5 | 129 125 | 28153 | -0.011052 |
|
|||
|
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.030595 |
|
|||
|
| 3 2 1 1 | 1 3 3 5 | 63 127 | 28539 | -0.008530 |
|
|||
|
| 3 2 1 1 | 1 3 5 5 | 125 127 | 28601 | -0.020816 |
|
|||
|
| 3 2 1 1 | 1 5 5 5 | 125 129 | 29053 | 0.011052 |
|
|||
|
| 4 2 2 1 | 9 1 1 3 | 164 63 | 14176 | -0.011151 |
|
|||
|
| 4 2 2 1 | 2 1 1 5 | 157 125 | 28181 | -0.009886 |
|
|||
|
| 4 2 2 1 | 4 1 1 5 | 159 125 | 28183 | 0.019696 |
|
|||
|
| 4 2 2 1 | 11 1 1 5 | 166 125 | 28190 | -0.009166 |
|
|||
|
| 4 2 2 1 | 4 2 1 5 | 159 126 | 28409 | -0.017655 |
|
|||
|
| 4 2 2 1 | 11 2 1 5 | 166 126 | 28416 | 0.010098 |
|
|||
|
| 4 2 2 1 | 4 3 1 5 | 159 127 | 28635 | 0.012923 |
|
|||
|
| 1 2 3 1 | 41 1 1 3 | 212 63 | 14224 | -0.011151 |
|
|||
|
| 1 2 3 1 | 40 1 1 5 | 211 125 | 28235 | -0.019696 |
|
|||
|
| 1 2 3 1 | 42 1 1 5 | 213 125 | 28237 | 0.009166 |
|
|||
|
| 1 2 3 1 | 40 2 1 5 | 211 126 | 28461 | 0.017655 |
|
|||
|
| 1 2 3 1 | 42 2 1 5 | 213 126 | 28463 | -0.010098 |
|
|||
|
| 1 2 3 1 | 40 3 1 5 | 211 127 | 28687 | -0.012923 |
|
|||
|
| 3 1 1 2 | 1 1 5 1 | 125 156 | 35155 | 0.019696 |
|
|||
|
| 3 1 1 2 | 2 1 5 1 | 126 156 | 35156 | -0.017655 |
|
|||
|
| 3 1 1 2 | 3 1 5 1 | 127 156 | 35157 | 0.012923 |
|
|||
|
| 3 1 1 2 | 1 2 3 1 | 63 157 | 35319 | 0.011151 |
|
|||
|
| 3 1 1 2 | 1 3 5 1 | 125 158 | 35607 | -0.009166 |
|
|||
|
| 3 1 1 2 | 2 3 5 1 | 126 158 | 35608 | 0.010098 |
|
|||
|
| 3 1 1 2 | 1 18 5 1 | 125 173 | 38997 | 0.009886 |
|
|||
|
| 3 1 1 2 | 1 20 5 1 | 125 175 | 39449 | 0.019696 |
|
|||
|
| 3 1 1 2 | 2 20 5 1 | 126 175 | 39450 | -0.017655 |
|
|||
|
| 3 1 1 2 | 3 20 5 1 | 127 175 | 39451 | 0.012923 |
|
|||
|
| 3 1 1 2 | 1 25 3 1 | 63 180 | 40517 | -0.011151 |
|
|||
|
| 3 1 1 2 | 1 27 5 1 | 125 182 | 41031 | -0.009166 |
|
|||
|
| 3 1 1 2 | 2 27 5 1 | 126 182 | 41032 | 0.010098 |
|
|||
|
| 4 1 1 1 | 7 45 1 3 | 7 155 | 72951 | -0.013641 |
|
|||
|
| 4 1 1 1 | 8 45 1 3 | 8 155 | 72952 | 0.010306 |
|
|||
|
| 4 1 1 1 | 4 27 1 4 | 4 192 | 78202 | -0.019396 |
|
|||
|
| 4 1 1 1 | 6 27 1 4 | 6 192 | 78204 | 0.016038 |
|
|||
|
| 4 1 1 1 | 9 27 1 4 | 9 192 | 78207 | 0.008790 |
|
|||
|
| 4 1 1 1 | 11 27 1 4 | 11 192 | 78209 | -0.013267 |
|
|||
|
| 4 1 1 1 | 12 27 4 4 | 60 192 | 78258 | -0.032918 |
|
|||
|
| 4 1 1 1 | 13 27 4 4 | 61 192 | 78259 | -0.014556 |
|
|||
|
| 4 1 1 1 | 14 27 4 4 | 62 192 | 78260 | 0.013641 |
|
|||
|
| 4 1 1 1 | 15 27 4 4 | 63 192 | 78261 | -0.013415 |
|
|||
|
| 4 1 1 1 | 1 27 5 4 | 65 192 | 78263 | -0.021378 |
|
|||
|
| 4 1 1 1 | 2 27 5 4 | 66 192 | 78264 | 0.016920 |
|
|||
|
| 4 1 1 1 | 10 27 5 4 | 74 192 | 78272 | -0.008686 |
|
|||
|
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.032278 |
|
|||
|
| 4 1 1 1 | 4 28 1 4 | 4 193 | 78344 | 0.009467 |
|
|||
|
| 4 1 1 1 | 5 28 1 4 | 5 193 | 78345 | -0.028614 |
|
|||
|
| 4 1 1 1 | 6 28 1 4 | 6 193 | 78346 | 0.010466 |
|
|||
|
| 4 1 1 1 | 8 28 1 4 | 8 193 | 78348 | 0.011180 |
|
|||
|
| 4 1 1 1 | 9 30 2 4 | 25 195 | 78649 | 0.016274 |
|
|||
|
| 4 1 1 1 | 10 30 2 4 | 26 195 | 78650 | -0.012083 |
|
|||
|
| 4 1 1 1 | 11 30 2 4 | 27 195 | 78651 | 0.019102 |
|
|||
|
| 4 1 1 1 | 14 30 2 4 | 30 195 | 78654 | -0.008881 |
|
|||
|
| 4 1 1 1 | 8 30 4 4 | 56 195 | 78680 | 0.014422 |
|
|||
|
| 4 1 1 1 | 9 30 4 4 | 57 195 | 78681 | -0.012083 |
|
|||
|
| 4 1 1 1 | 10 30 4 4 | 58 195 | 78682 | 0.014815 |
|
|||
|
| 4 1 1 1 | 2 45 3 5 | 34 265 | 88598 | -0.008735 |
|
|||
|
| 4 1 1 1 | 1 46 1 5 | 1 266 | 88707 | 0.013641 |
|
|||
|
| 4 1 1 1 | 2 46 1 5 | 2 266 | 88708 | 0.013415 |
|
|||
|
| 4 1 1 1 | 4 46 1 5 | 4 266 | 88710 | 0.021378 |
|
|||
|
| 4 1 1 1 | 5 46 1 5 | 5 266 | 88711 | -0.016920 |
|
|||
|
| 4 1 1 1 | 13 46 1 5 | 13 266 | 88719 | 0.008686 |
|
|||
|
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | 0.032278 |
|
|||
|
| 4 1 1 1 | 6 46 4 5 | 54 266 | 88760 | -0.009467 |
|
|||
|
| 4 1 1 1 | 7 46 4 5 | 55 266 | 88761 | 0.028614 |
|
|||
|
| 4 1 1 1 | 8 46 4 5 | 56 266 | 88762 | 0.010466 |
|
|||
|
| 4 1 1 1 | 10 46 4 5 | 58 266 | 88764 | -0.011180 |
|
|||
|
| 4 1 1 1 | 3 48 4 5 | 51 268 | 89041 | -0.009933 |
|
|||
|
| 4 1 1 1 | 6 48 4 5 | 54 268 | 89044 | -0.010306 |
|
|||
|
| 4 1 1 1 | 7 48 4 5 | 55 268 | 89045 | -0.009469 |
|
|||
|
| 4 1 1 1 | 2 51 2 5 | 18 271 | 89434 | -0.009405 |
|
|||
|
| 4 1 1 1 | 5 55 5 5 | 69 275 | 90053 | 0.009157 |
|
|||
|
| 4 1 1 1 | 10 55 5 5 | 74 275 | 90058 | 0.009175 |
|
|||
|
| 3 1 2 1 | 15 26 1 4 | 95 191 | 78151 | 0.008735 |
|
|||
|
| 3 1 2 1 | 30 32 1 4 | 110 197 | 79018 | 0.009405 |
|
|||
|
| 3 1 2 1 | 5 45 1 5 | 85 265 | 88649 | 0.019396 |
|
|||
|
| 3 1 2 1 | 7 45 1 5 | 87 265 | 88651 | -0.016038 |
|
|||
|
| 3 1 2 1 | 10 45 1 5 | 90 265 | 88654 | -0.008790 |
|
|||
|
| 3 1 2 1 | 12 45 1 5 | 92 265 | 88656 | 0.013267 |
|
|||
|
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | 0.032278 |
|
|||
|
| 3 1 2 1 | 6 46 1 5 | 86 266 | 88792 | 0.032769 |
|
|||
|
| 3 1 2 1 | 7 46 1 5 | 87 266 | 88793 | -0.010346 |
|
|||
|
| 3 1 2 1 | 9 46 1 5 | 89 266 | 88795 | -0.014829 |
|
|||
|
| 3 1 2 1 | 26 48 1 5 | 106 268 | 89096 | -0.014422 |
|
|||
|
| 3 1 2 1 | 27 48 1 5 | 107 268 | 89097 | 0.012083 |
|
|||
|
| 3 1 2 1 | 28 48 1 5 | 108 268 | 89098 | -0.014815 |
|
|||
|
| 2 1 3 1 | 7 44 1 3 | 118 154 | 72920 | 0.013641 |
|
|||
|
| 2 1 3 1 | 8 44 1 3 | 119 154 | 72921 | -0.010306 |
|
|||
|
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.032278 |
|
|||
|
| 2 1 3 1 | 5 27 1 4 | 116 192 | 78314 | -0.032769 |
|
|||
|
| 2 1 3 1 | 6 27 1 4 | 117 192 | 78315 | -0.010346 |
|
|||
|
| 2 1 3 1 | 8 27 1 4 | 119 192 | 78317 | 0.014829 |
|
|||
|
| 2 1 3 1 | 1 29 1 4 | 112 194 | 78594 | 0.009933 |
|
|||
|
| 2 1 3 1 | 4 29 1 4 | 115 194 | 78597 | -0.010306 |
|
|||
|
| 2 1 3 1 | 5 29 1 4 | 116 194 | 78598 | 0.009469 |
|
|||
|
| 2 1 3 1 | 19 36 1 4 | 130 201 | 79606 | -0.009157 |
|
|||
|
| 2 1 3 1 | 24 36 1 4 | 135 201 | 79611 | -0.009175 |
|
|||
|
| 2 1 3 1 | 30 45 1 5 | 141 265 | 88705 | 0.032918 |
|
|||
|
| 2 1 3 1 | 31 45 1 5 | 142 265 | 88706 | 0.014556 |
|
|||
|
| 2 1 3 1 | 26 48 1 5 | 137 268 | 89127 | -0.016274 |
|
|||
|
| 2 1 3 1 | 27 48 1 5 | 138 268 | 89128 | 0.012083 |
|
|||
|
| 2 1 3 1 | 28 48 1 5 | 139 268 | 89129 | -0.019102 |
|
|||
|
| 2 1 3 1 | 31 48 1 5 | 142 268 | 89132 | 0.008881 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9500
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195458
|
|||
|
|
|||
|
Printed all double excitations greater than 0.008476
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.6068 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 92.4250 %
|
|||
|
|
|||
|
Double Excitation Contribution : 7.5750 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.4930
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 5 | 65 | | 0.936736 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.095441 |
|
|||
|
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | 0.071635 |
|
|||
|
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.071635 |
|
|||
|
| 3 2 1 1 | 2 2 5 5 | 126 126 | 28376 | -0.064767 |
|
|||
|
| 4 1 1 1 | 15 44 4 3 | 63 154 | 72865 | -0.076530 |
|
|||
|
| 4 1 1 1 | 16 44 4 3 | 64 154 | 72866 | 0.086482 |
|
|||
|
| 4 1 1 1 | 5 44 5 3 | 69 154 | 72871 | 0.068804 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9587
|
|||
|
|
|||
|
Printed all single excitations greater than 0.192276
|
|||
|
|
|||
|
Printed all double excitations greater than 0.055045
|
|||
|
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.690181
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.688278 18.728989
|
|||
|
2 0.690205 18.781425
|
|||
|
|
|||
|
Converged root to diff. -0.000024 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 2 -111.979323179553205
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.7290 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.8878 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.1122 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.1582
|
|||
|
|
|||
|
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 | | 0.554429 |
|
|||
|
| 2 3 | 2 1 | 113 | | -0.317090 |
|
|||
|
| 3 2 | 1 1 | 81 | | 0.554429 |
|
|||
|
| 3 2 | 2 1 | 82 | | -0.317090 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.105863 |
|
|||
|
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | 0.099173 |
|
|||
|
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.099173 |
|
|||
|
| 3 2 1 1 | 2 2 5 5 | 126 126 | 28376 | -0.073290 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9231
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190670
|
|||
|
|
|||
|
Printed all double excitations greater than 0.060373
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.7814 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.5188 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.4812 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.6169
|
|||
|
|
|||
|
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 | | 0.572201 |
|
|||
|
| 2 3 | 2 1 | 113 | | -0.330825 |
|
|||
|
| 3 2 | 1 1 | 81 | | -0.572201 |
|
|||
|
| 3 2 | 2 1 | 82 | | 0.330825 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 2 1 4 3 | 95 63 | 14107 | -0.009278 |
|
|||
|
| 3 2 1 1 | 3 1 5 3 | 127 63 | 14139 | 0.008528 |
|
|||
|
| 3 2 1 1 | 1 2 3 4 | 63 95 | 21307 | 0.009278 |
|
|||
|
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.030546 |
|
|||
|
| 3 2 1 1 | 3 1 5 5 | 127 125 | 28151 | 0.020782 |
|
|||
|
| 3 2 1 1 | 5 1 5 5 | 129 125 | 28153 | -0.011043 |
|
|||
|
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.030546 |
|
|||
|
| 3 2 1 1 | 1 3 3 5 | 63 127 | 28539 | -0.008528 |
|
|||
|
| 3 2 1 1 | 1 3 5 5 | 125 127 | 28601 | -0.020782 |
|
|||
|
| 3 2 1 1 | 1 5 5 5 | 125 129 | 29053 | 0.011043 |
|
|||
|
| 4 2 2 1 | 9 1 1 3 | 164 63 | 14176 | -0.011148 |
|
|||
|
| 4 2 2 1 | 2 1 1 5 | 157 125 | 28181 | -0.009871 |
|
|||
|
| 4 2 2 1 | 4 1 1 5 | 159 125 | 28183 | 0.019671 |
|
|||
|
| 4 2 2 1 | 11 1 1 5 | 166 125 | 28190 | -0.009161 |
|
|||
|
| 4 2 2 1 | 4 2 1 5 | 159 126 | 28409 | -0.017638 |
|
|||
|
| 4 2 2 1 | 11 2 1 5 | 166 126 | 28416 | 0.010094 |
|
|||
|
| 4 2 2 1 | 4 3 1 5 | 159 127 | 28635 | 0.012915 |
|
|||
|
| 1 2 3 1 | 41 1 1 3 | 212 63 | 14224 | -0.011148 |
|
|||
|
| 1 2 3 1 | 40 1 1 5 | 211 125 | 28235 | -0.019671 |
|
|||
|
| 1 2 3 1 | 42 1 1 5 | 213 125 | 28237 | 0.009161 |
|
|||
|
| 1 2 3 1 | 40 2 1 5 | 211 126 | 28461 | 0.017638 |
|
|||
|
| 1 2 3 1 | 42 2 1 5 | 213 126 | 28463 | -0.010094 |
|
|||
|
| 1 2 3 1 | 40 3 1 5 | 211 127 | 28687 | -0.012915 |
|
|||
|
| 3 1 1 2 | 1 1 5 1 | 125 156 | 35155 | 0.019671 |
|
|||
|
| 3 1 1 2 | 2 1 5 1 | 126 156 | 35156 | -0.017638 |
|
|||
|
| 3 1 1 2 | 3 1 5 1 | 127 156 | 35157 | 0.012915 |
|
|||
|
| 3 1 1 2 | 1 2 3 1 | 63 157 | 35319 | 0.011148 |
|
|||
|
| 3 1 1 2 | 1 3 5 1 | 125 158 | 35607 | -0.009161 |
|
|||
|
| 3 1 1 2 | 2 3 5 1 | 126 158 | 35608 | 0.010094 |
|
|||
|
| 3 1 1 2 | 1 18 5 1 | 125 173 | 38997 | 0.009871 |
|
|||
|
| 3 1 1 2 | 1 20 5 1 | 125 175 | 39449 | 0.019671 |
|
|||
|
| 3 1 1 2 | 2 20 5 1 | 126 175 | 39450 | -0.017638 |
|
|||
|
| 3 1 1 2 | 3 20 5 1 | 127 175 | 39451 | 0.012915 |
|
|||
|
| 3 1 1 2 | 1 25 3 1 | 63 180 | 40517 | -0.011148 |
|
|||
|
| 3 1 1 2 | 1 27 5 1 | 125 182 | 41031 | -0.009161 |
|
|||
|
| 3 1 1 2 | 2 27 5 1 | 126 182 | 41032 | 0.010094 |
|
|||
|
| 4 1 1 1 | 7 45 1 3 | 7 155 | 72951 | -0.013626 |
|
|||
|
| 4 1 1 1 | 8 45 1 3 | 8 155 | 72952 | 0.010297 |
|
|||
|
| 4 1 1 1 | 4 27 1 4 | 4 192 | 78202 | -0.019342 |
|
|||
|
| 4 1 1 1 | 6 27 1 4 | 6 192 | 78204 | 0.016003 |
|
|||
|
| 4 1 1 1 | 9 27 1 4 | 9 192 | 78207 | 0.008781 |
|
|||
|
| 4 1 1 1 | 11 27 1 4 | 11 192 | 78209 | -0.013257 |
|
|||
|
| 4 1 1 1 | 12 27 4 4 | 60 192 | 78258 | -0.032831 |
|
|||
|
| 4 1 1 1 | 13 27 4 4 | 61 192 | 78259 | -0.014526 |
|
|||
|
| 4 1 1 1 | 14 27 4 4 | 62 192 | 78260 | 0.013626 |
|
|||
|
| 4 1 1 1 | 15 27 4 4 | 63 192 | 78261 | -0.013398 |
|
|||
|
| 4 1 1 1 | 1 27 5 4 | 65 192 | 78263 | -0.021351 |
|
|||
|
| 4 1 1 1 | 2 27 5 4 | 66 192 | 78264 | 0.016909 |
|
|||
|
| 4 1 1 1 | 10 27 5 4 | 74 192 | 78272 | -0.008686 |
|
|||
|
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.032212 |
|
|||
|
| 4 1 1 1 | 4 28 1 4 | 4 193 | 78344 | 0.009459 |
|
|||
|
| 4 1 1 1 | 5 28 1 4 | 5 193 | 78345 | -0.028580 |
|
|||
|
| 4 1 1 1 | 6 28 1 4 | 6 193 | 78346 | 0.010458 |
|
|||
|
| 4 1 1 1 | 8 28 1 4 | 8 193 | 78348 | 0.011178 |
|
|||
|
| 4 1 1 1 | 9 30 2 4 | 25 195 | 78649 | 0.016249 |
|
|||
|
| 4 1 1 1 | 10 30 2 4 | 26 195 | 78650 | -0.012071 |
|
|||
|
| 4 1 1 1 | 11 30 2 4 | 27 195 | 78651 | 0.019086 |
|
|||
|
| 4 1 1 1 | 14 30 2 4 | 30 195 | 78654 | -0.008878 |
|
|||
|
| 4 1 1 1 | 8 30 4 4 | 56 195 | 78680 | 0.014398 |
|
|||
|
| 4 1 1 1 | 9 30 4 4 | 57 195 | 78681 | -0.012071 |
|
|||
|
| 4 1 1 1 | 10 30 4 4 | 58 195 | 78682 | 0.014802 |
|
|||
|
| 4 1 1 1 | 2 45 3 5 | 34 265 | 88598 | -0.008733 |
|
|||
|
| 4 1 1 1 | 1 46 1 5 | 1 266 | 88707 | 0.013626 |
|
|||
|
| 4 1 1 1 | 2 46 1 5 | 2 266 | 88708 | 0.013398 |
|
|||
|
| 4 1 1 1 | 4 46 1 5 | 4 266 | 88710 | 0.021351 |
|
|||
|
| 4 1 1 1 | 5 46 1 5 | 5 266 | 88711 | -0.016909 |
|
|||
|
| 4 1 1 1 | 13 46 1 5 | 13 266 | 88719 | 0.008686 |
|
|||
|
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | 0.032212 |
|
|||
|
| 4 1 1 1 | 6 46 4 5 | 54 266 | 88760 | -0.009459 |
|
|||
|
| 4 1 1 1 | 7 46 4 5 | 55 266 | 88761 | 0.028580 |
|
|||
|
| 4 1 1 1 | 8 46 4 5 | 56 266 | 88762 | 0.010458 |
|
|||
|
| 4 1 1 1 | 10 46 4 5 | 58 266 | 88764 | -0.011178 |
|
|||
|
| 4 1 1 1 | 3 48 4 5 | 51 268 | 89041 | -0.009921 |
|
|||
|
| 4 1 1 1 | 6 48 4 5 | 54 268 | 89044 | -0.010297 |
|
|||
|
| 4 1 1 1 | 7 48 4 5 | 55 268 | 89045 | -0.009460 |
|
|||
|
| 4 1 1 1 | 2 51 2 5 | 18 271 | 89434 | -0.009397 |
|
|||
|
| 4 1 1 1 | 5 55 5 5 | 69 275 | 90053 | 0.009148 |
|
|||
|
| 4 1 1 1 | 10 55 5 5 | 74 275 | 90058 | 0.009171 |
|
|||
|
| 3 1 2 1 | 15 26 1 4 | 95 191 | 78151 | 0.008733 |
|
|||
|
| 3 1 2 1 | 30 32 1 4 | 110 197 | 79018 | 0.009397 |
|
|||
|
| 3 1 2 1 | 5 45 1 5 | 85 265 | 88649 | 0.019342 |
|
|||
|
| 3 1 2 1 | 7 45 1 5 | 87 265 | 88651 | -0.016003 |
|
|||
|
| 3 1 2 1 | 10 45 1 5 | 90 265 | 88654 | -0.008781 |
|
|||
|
| 3 1 2 1 | 12 45 1 5 | 92 265 | 88656 | 0.013257 |
|
|||
|
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | 0.032212 |
|
|||
|
| 3 1 2 1 | 6 46 1 5 | 86 266 | 88792 | 0.032735 |
|
|||
|
| 3 1 2 1 | 7 46 1 5 | 87 266 | 88793 | -0.010340 |
|
|||
|
| 3 1 2 1 | 9 46 1 5 | 89 266 | 88795 | -0.014826 |
|
|||
|
| 3 1 2 1 | 26 48 1 5 | 106 268 | 89096 | -0.014398 |
|
|||
|
| 3 1 2 1 | 27 48 1 5 | 107 268 | 89097 | 0.012071 |
|
|||
|
| 3 1 2 1 | 28 48 1 5 | 108 268 | 89098 | -0.014802 |
|
|||
|
| 2 1 3 1 | 7 44 1 3 | 118 154 | 72920 | 0.013626 |
|
|||
|
| 2 1 3 1 | 8 44 1 3 | 119 154 | 72921 | -0.010297 |
|
|||
|
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.032212 |
|
|||
|
| 2 1 3 1 | 5 27 1 4 | 116 192 | 78314 | -0.032735 |
|
|||
|
| 2 1 3 1 | 6 27 1 4 | 117 192 | 78315 | -0.010340 |
|
|||
|
| 2 1 3 1 | 8 27 1 4 | 119 192 | 78317 | 0.014826 |
|
|||
|
| 2 1 3 1 | 1 29 1 4 | 112 194 | 78594 | 0.009921 |
|
|||
|
| 2 1 3 1 | 4 29 1 4 | 115 194 | 78597 | -0.010297 |
|
|||
|
| 2 1 3 1 | 5 29 1 4 | 116 194 | 78598 | 0.009460 |
|
|||
|
| 2 1 3 1 | 19 36 1 4 | 130 201 | 79606 | -0.009148 |
|
|||
|
| 2 1 3 1 | 24 36 1 4 | 135 201 | 79611 | -0.009171 |
|
|||
|
| 2 1 3 1 | 30 45 1 5 | 141 265 | 88705 | 0.032831 |
|
|||
|
| 2 1 3 1 | 31 45 1 5 | 142 265 | 88706 | 0.014526 |
|
|||
|
| 2 1 3 1 | 26 48 1 5 | 137 268 | 89127 | -0.016249 |
|
|||
|
| 2 1 3 1 | 27 48 1 5 | 138 268 | 89128 | 0.012071 |
|
|||
|
| 2 1 3 1 | 28 48 1 5 | 139 268 | 89129 | -0.019086 |
|
|||
|
| 2 1 3 1 | 31 48 1 5 | 142 268 | 89132 | 0.008878 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9500
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195467
|
|||
|
|
|||
|
Printed all double excitations greater than 0.008468
|
|||
|
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.688278
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.688280 18.729065
|
|||
|
|
|||
|
Converged root to diff. -0.000003 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 1 -111.981247377386111
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.7291 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.8878 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.1122 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.1582
|
|||
|
|
|||
|
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 | | 0.554429 |
|
|||
|
| 2 3 | 2 1 | 113 | | -0.317090 |
|
|||
|
| 3 2 | 1 1 | 81 | | 0.554429 |
|
|||
|
| 3 2 | 2 1 | 82 | | -0.317090 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.105863 |
|
|||
|
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | 0.099173 |
|
|||
|
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.099173 |
|
|||
|
| 3 2 1 1 | 2 2 5 5 | 126 126 | 28376 | -0.073290 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9231
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190670
|
|||
|
|
|||
|
Printed all double excitations greater than 0.060373
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 198002
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 24 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= 0.715826
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.6610717638 17.9886777557
|
|||
|
2 0.6822549421 18.5651013594
|
|||
|
3 0.7132453003 19.4083919019
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -112.008456106815913
|
|||
|
@@ 4 2 -111.987272928508190
|
|||
|
@@ 4 3 -111.956282570357857
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.9887 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8835 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2489 % / 0.8676 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.4109
|
|||
|
|
|||
|
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 | | 0.520421 |
|
|||
|
| 2 3 | 2 1 | 113 | | -0.342728 |
|
|||
|
| 2 3 | 3 1 | 114 | | 0.199592 |
|
|||
|
| 3 2 | 1 1 | 81 | | 0.520421 |
|
|||
|
| 3 2 | 2 1 | 82 | | -0.342728 |
|
|||
|
| 3 2 | 3 1 | 83 | | 0.199592 |
|
|||
|
| 4 1 | 1 5 | 65 | | -0.330899 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | -0.008255 |
|
|||
|
| 3 2 1 1 | 3 1 5 5 | 127 125 | (-) 28151 | 0.006440 |
|
|||
|
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | 0.008255 |
|
|||
|
| 3 2 1 1 | 1 3 5 5 | 125 127 | (-) 28601 | -0.006440 |
|
|||
|
| 4 2 2 1 | 9 1 1 3 | 164 63 | (-) 14176 | -0.004359 |
|
|||
|
| 4 2 2 1 | 4 1 1 5 | 159 125 | (-) 28183 | -0.005900 |
|
|||
|
| 4 2 2 1 | 4 2 1 5 | 159 126 | (-) 28409 | 0.005580 |
|
|||
|
| 4 2 2 1 | 4 3 1 5 | 159 127 | (-) 28635 | -0.004971 |
|
|||
|
| 1 2 3 1 | 41 1 1 3 | 212 63 | (-) 14224 | -0.005059 |
|
|||
|
| 1 2 3 1 | 40 1 1 5 | 211 125 | (-) 28235 | -0.004422 |
|
|||
|
| 1 2 3 1 | 40 2 1 5 | 211 126 | (+) 28461 | 0.007046 |
|
|||
|
| 3 1 1 2 | 1 1 5 1 | 125 156 | (-) 35155 | 0.004422 |
|
|||
|
| 3 1 1 2 | 2 1 5 1 | 126 156 | (+) 35156 | 0.007046 |
|
|||
|
| 3 1 1 2 | 1 2 3 1 | 63 157 | (-) 35319 | 0.005059 |
|
|||
|
| 3 1 1 2 | 1 20 5 1 | 125 175 | (-) 39449 | -0.005900 |
|
|||
|
| 3 1 1 2 | 2 20 5 1 | 126 175 | (-) 39450 | 0.005580 |
|
|||
|
| 3 1 1 2 | 3 20 5 1 | 127 175 | (-) 39451 | -0.004971 |
|
|||
|
| 3 1 1 2 | 1 25 3 1 | 63 180 | (-) 40517 | -0.004359 |
|
|||
|
| 4 1 1 1 | 15 44 4 3 | 63 154 | (-) 72865 | -0.009176 |
|
|||
|
| 4 1 1 1 | 16 44 4 3 | 64 154 | (-) 72866 | 0.012958 |
|
|||
|
| 4 1 1 1 | 3 44 5 3 | 67 154 | (-) 72869 | -0.006073 |
|
|||
|
| 4 1 1 1 | 5 44 5 3 | 69 154 | (-) 72871 | 0.009586 |
|
|||
|
| 4 1 1 1 | 10 44 5 3 | 74 154 | (-) 72876 | -0.005722 |
|
|||
|
| 4 1 1 1 | 8 45 1 3 | 8 155 | (-) 72952 | 0.010092 |
|
|||
|
| 4 1 1 1 | 11 45 1 3 | 11 155 | (-) 72955 | 0.005316 |
|
|||
|
| 4 1 1 1 | 4 27 1 4 | 4 192 | (+) 78202 | 0.007764 |
|
|||
|
| 4 1 1 1 | 4 27 1 4 | 4 192 | (-) 78202 | -0.008449 |
|
|||
|
| 4 1 1 1 | 6 27 1 4 | 6 192 | (+) 78204 | -0.005390 |
|
|||
|
| 4 1 1 1 | 6 27 1 4 | 6 192 | (-) 78204 | 0.006970 |
|
|||
|
| 4 1 1 1 | 11 27 1 4 | 11 192 | (+) 78209 | 0.004540 |
|
|||
|
| 4 1 1 1 | 11 27 1 4 | 11 192 | (-) 78209 | -0.005813 |
|
|||
|
| 4 1 1 1 | 12 27 4 4 | 60 192 | (+) 78258 | 0.010028 |
|
|||
|
| 4 1 1 1 | 12 27 4 4 | 60 192 | (-) 78258 | -0.013839 |
|
|||
|
| 4 1 1 1 | 13 27 4 4 | 61 192 | (+) 78259 | 0.007133 |
|
|||
|
| 4 1 1 1 | 13 27 4 4 | 61 192 | (-) 78259 | -0.006611 |
|
|||
|
| 4 1 1 1 | 14 27 4 4 | 62 192 | (-) 78260 | 0.006234 |
|
|||
|
| 4 1 1 1 | 15 27 4 4 | 63 192 | (+) 78261 | 0.006734 |
|
|||
|
| 4 1 1 1 | 15 27 4 4 | 63 192 | (-) 78261 | -0.006253 |
|
|||
|
| 4 1 1 1 | 1 27 5 4 | 65 192 | (+) 78263 | 0.006534 |
|
|||
|
| 4 1 1 1 | 1 27 5 4 | 65 192 | (-) 78263 | -0.008971 |
|
|||
|
| 4 1 1 1 | 2 27 5 4 | 66 192 | (+) 78264 | -0.006002 |
|
|||
|
| 4 1 1 1 | 2 27 5 4 | 66 192 | (-) 78264 | 0.007457 |
|
|||
|
| 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | -0.011017 |
|
|||
|
| 4 1 1 1 | 5 28 1 4 | 5 193 | (+) 78345 | 0.008812 |
|
|||
|
| 4 1 1 1 | 5 28 1 4 | 5 193 | (-) 78345 | -0.011435 |
|
|||
|
| 4 1 1 1 | 6 28 1 4 | 6 193 | (+) 78346 | -0.005133 |
|
|||
|
| 4 1 1 1 | 8 28 1 4 | 8 193 | (-) 78348 | 0.004843 |
|
|||
|
| 4 1 1 1 | 9 30 2 4 | 25 195 | (-) 78649 | 0.008019 |
|
|||
|
| 4 1 1 1 | 10 30 2 4 | 26 195 | (-) 78650 | -0.004580 |
|
|||
|
| 4 1 1 1 | 11 30 2 4 | 27 195 | (-) 78651 | 0.009107 |
|
|||
|
| 4 1 1 1 | 8 30 4 4 | 56 195 | (-) 78680 | 0.006091 |
|
|||
|
| 4 1 1 1 | 9 30 4 4 | 57 195 | (-) 78681 | -0.005667 |
|
|||
|
| 4 1 1 1 | 10 30 4 4 | 58 195 | (-) 78682 | 0.007543 |
|
|||
|
| 4 1 1 1 | 1 46 1 5 | 1 266 | (-) 88707 | -0.006234 |
|
|||
|
| 4 1 1 1 | 2 46 1 5 | 2 266 | (+) 88708 | 0.006734 |
|
|||
|
| 4 1 1 1 | 2 46 1 5 | 2 266 | (-) 88708 | -0.006253 |
|
|||
|
| 4 1 1 1 | 4 46 1 5 | 4 266 | (+) 88710 | 0.006534 |
|
|||
|
| 4 1 1 1 | 4 46 1 5 | 4 266 | (-) 88710 | -0.008971 |
|
|||
|
| 4 1 1 1 | 5 46 1 5 | 5 266 | (+) 88711 | -0.006002 |
|
|||
|
| 4 1 1 1 | 5 46 1 5 | 5 266 | (-) 88711 | 0.007457 |
|
|||
|
| 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | -0.011017 |
|
|||
|
| 4 1 1 1 | 7 46 4 5 | 55 266 | (-) 88761 | -0.011435 |
|
|||
|
| 4 1 1 1 | 10 46 4 5 | 58 266 | (-) 88764 | 0.004843 |
|
|||
|
| 4 1 1 1 | 3 48 4 5 | 51 268 | (+) 89041 | -0.004320 |
|
|||
|
| 4 1 1 1 | 3 48 4 5 | 51 268 | (-) 89041 | 0.005085 |
|
|||
|
| 4 1 1 1 | 6 48 4 5 | 54 268 | (-) 89044 | 0.005055 |
|
|||
|
| 4 1 1 1 | 7 48 4 5 | 55 268 | (+) 89045 | -0.004913 |
|
|||
|
| 4 1 1 1 | 7 48 4 5 | 55 268 | (-) 89045 | 0.004971 |
|
|||
|
| 4 1 1 1 | 1 51 2 5 | 17 271 | (+) 89433 | -0.008812 |
|
|||
|
| 4 1 1 1 | 6 53 5 5 | 70 273 | (+) 89770 | -0.005133 |
|
|||
|
| 4 1 1 1 | 5 55 5 5 | 69 275 | (-) 90053 | -0.004695 |
|
|||
|
| 4 1 1 1 | 10 55 5 5 | 74 275 | (-) 90058 | -0.004549 |
|
|||
|
| 3 1 2 1 | 5 45 1 5 | 85 265 | (+) 88649 | 0.007764 |
|
|||
|
| 3 1 2 1 | 5 45 1 5 | 85 265 | (-) 88649 | -0.008449 |
|
|||
|
| 3 1 2 1 | 7 45 1 5 | 87 265 | (+) 88651 | -0.005390 |
|
|||
|
| 3 1 2 1 | 7 45 1 5 | 87 265 | (-) 88651 | 0.006970 |
|
|||
|
| 3 1 2 1 | 12 45 1 5 | 92 265 | (+) 88656 | 0.004540 |
|
|||
|
| 3 1 2 1 | 12 45 1 5 | 92 265 | (-) 88656 | -0.005813 |
|
|||
|
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | -0.014112 |
|
|||
|
| 3 1 2 1 | 6 46 1 5 | 86 266 | (-) 88792 | -0.015053 |
|
|||
|
| 3 1 2 1 | 7 46 1 5 | 87 266 | (-) 88793 | 0.005131 |
|
|||
|
| 3 1 2 1 | 9 46 1 5 | 89 266 | (-) 88795 | 0.006715 |
|
|||
|
| 3 1 2 1 | 26 48 1 5 | 106 268 | (-) 89096 | 0.006091 |
|
|||
|
| 3 1 2 1 | 27 48 1 5 | 107 268 | (-) 89097 | -0.005667 |
|
|||
|
| 3 1 2 1 | 28 48 1 5 | 108 268 | (-) 89098 | 0.007543 |
|
|||
|
| 2 1 3 1 | 8 44 1 3 | 119 154 | (-) 72921 | 0.010092 |
|
|||
|
| 2 1 3 1 | 11 44 1 3 | 122 154 | (-) 72924 | 0.005316 |
|
|||
|
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | -0.014112 |
|
|||
|
| 2 1 3 1 | 5 27 1 4 | 116 192 | (-) 78314 | -0.015053 |
|
|||
|
| 2 1 3 1 | 6 27 1 4 | 117 192 | (-) 78315 | -0.005131 |
|
|||
|
| 2 1 3 1 | 8 27 1 4 | 119 192 | (-) 78317 | 0.006715 |
|
|||
|
| 2 1 3 1 | 1 29 1 4 | 112 194 | (+) 78594 | -0.004320 |
|
|||
|
| 2 1 3 1 | 1 29 1 4 | 112 194 | (-) 78594 | 0.005085 |
|
|||
|
| 2 1 3 1 | 4 29 1 4 | 115 194 | (-) 78597 | -0.005055 |
|
|||
|
| 2 1 3 1 | 5 29 1 4 | 116 194 | (+) 78598 | -0.004913 |
|
|||
|
| 2 1 3 1 | 5 29 1 4 | 116 194 | (-) 78598 | 0.004971 |
|
|||
|
| 2 1 3 1 | 19 36 1 4 | 130 201 | (-) 79606 | -0.004695 |
|
|||
|
| 2 1 3 1 | 24 36 1 4 | 135 201 | (-) 79611 | -0.004549 |
|
|||
|
| 2 1 3 1 | 30 45 1 5 | 141 265 | (+) 88705 | 0.010028 |
|
|||
|
| 2 1 3 1 | 30 45 1 5 | 141 265 | (-) 88705 | -0.013839 |
|
|||
|
| 2 1 3 1 | 31 45 1 5 | 142 265 | (+) 88706 | 0.007133 |
|
|||
|
| 2 1 3 1 | 31 45 1 5 | 142 265 | (-) 88706 | -0.006611 |
|
|||
|
| 2 1 3 1 | 26 48 1 5 | 137 268 | (-) 89127 | 0.008019 |
|
|||
|
| 2 1 3 1 | 27 48 1 5 | 138 268 | (-) 89128 | -0.004580 |
|
|||
|
| 2 1 3 1 | 28 48 1 5 | 139 268 | (-) 89129 | 0.009107 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9858
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198880
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.004227
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.5651 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.4453 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3064 % / 2.2484 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.1760
|
|||
|
|
|||
|
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 | | -0.571851 |
|
|||
|
| 2 3 | 2 1 | 113 | | 0.342193 |
|
|||
|
| 3 2 | 1 1 | 81 | | 0.571851 |
|
|||
|
| 3 2 | 2 1 | 82 | | -0.342193 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | 0.050769 |
|
|||
|
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | -0.048419 |
|
|||
|
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | -0.048419 |
|
|||
|
| 3 2 1 1 | 2 2 5 5 | 126 126 | (-) 28376 | 0.036644 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9470
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197429
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.031967
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.4084 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.5648 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1730 % / 1.2622 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.2871
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 5 | 65 | | 0.933129 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 15 44 4 3 | 63 154 | (-) 72865 | 0.030579 |
|
|||
|
| 4 1 1 1 | 16 44 4 3 | 64 154 | (-) 72866 | -0.040588 |
|
|||
|
| 4 1 1 1 | 5 44 5 3 | 69 154 | (-) 72871 | -0.029132 |
|
|||
|
| 4 1 1 1 | 8 45 1 3 | 8 155 | (-) 72952 | -0.025444 |
|
|||
|
| 2 1 3 1 | 8 44 1 3 | 119 154 | (-) 72921 | -0.025444 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9357
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198560
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.023960
|
|||
|
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.713245
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.661070 17.988617
|
|||
|
2 0.682253 18.565061
|
|||
|
3 0.713245 19.408388
|
|||
|
|
|||
|
Converged root to diff. 0.000000 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 3 -111.956282717332215
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.9886 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8835 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2489 % / 0.8676 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.4109
|
|||
|
|
|||
|
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 | | 0.520424 |
|
|||
|
| 2 3 | 2 1 | 113 | | -0.342730 |
|
|||
|
| 2 3 | 3 1 | 114 | | 0.199593 |
|
|||
|
| 3 2 | 1 1 | 81 | | 0.520424 |
|
|||
|
| 3 2 | 2 1 | 82 | | -0.342730 |
|
|||
|
| 3 2 | 3 1 | 83 | | 0.199593 |
|
|||
|
| 4 1 | 1 5 | 65 | | -0.330886 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | -0.008255 |
|
|||
|
| 3 2 1 1 | 3 1 5 5 | 127 125 | (-) 28151 | 0.006440 |
|
|||
|
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | 0.008255 |
|
|||
|
| 3 2 1 1 | 1 3 5 5 | 125 127 | (-) 28601 | -0.006440 |
|
|||
|
| 4 2 2 1 | 9 1 1 3 | 164 63 | (-) 14176 | -0.004359 |
|
|||
|
| 4 2 2 1 | 4 1 1 5 | 159 125 | (-) 28183 | -0.005900 |
|
|||
|
| 4 2 2 1 | 4 2 1 5 | 159 126 | (-) 28409 | 0.005580 |
|
|||
|
| 4 2 2 1 | 4 3 1 5 | 159 127 | (-) 28635 | -0.004971 |
|
|||
|
| 1 2 3 1 | 41 1 1 3 | 212 63 | (-) 14224 | -0.005060 |
|
|||
|
| 1 2 3 1 | 40 1 1 5 | 211 125 | (-) 28235 | -0.004423 |
|
|||
|
| 1 2 3 1 | 40 2 1 5 | 211 126 | (+) 28461 | 0.007046 |
|
|||
|
| 3 1 1 2 | 1 1 5 1 | 125 156 | (-) 35155 | 0.004423 |
|
|||
|
| 3 1 1 2 | 2 1 5 1 | 126 156 | (+) 35156 | 0.007046 |
|
|||
|
| 3 1 1 2 | 1 2 3 1 | 63 157 | (-) 35319 | 0.005060 |
|
|||
|
| 3 1 1 2 | 1 20 5 1 | 125 175 | (-) 39449 | -0.005900 |
|
|||
|
| 3 1 1 2 | 2 20 5 1 | 126 175 | (-) 39450 | 0.005580 |
|
|||
|
| 3 1 1 2 | 3 20 5 1 | 127 175 | (-) 39451 | -0.004971 |
|
|||
|
| 3 1 1 2 | 1 25 3 1 | 63 180 | (-) 40517 | -0.004359 |
|
|||
|
| 4 1 1 1 | 15 44 4 3 | 63 154 | (-) 72865 | -0.009176 |
|
|||
|
| 4 1 1 1 | 16 44 4 3 | 64 154 | (-) 72866 | 0.012958 |
|
|||
|
| 4 1 1 1 | 3 44 5 3 | 67 154 | (-) 72869 | -0.006073 |
|
|||
|
| 4 1 1 1 | 5 44 5 3 | 69 154 | (-) 72871 | 0.009585 |
|
|||
|
| 4 1 1 1 | 10 44 5 3 | 74 154 | (-) 72876 | -0.005722 |
|
|||
|
| 4 1 1 1 | 8 45 1 3 | 8 155 | (-) 72952 | 0.010092 |
|
|||
|
| 4 1 1 1 | 11 45 1 3 | 11 155 | (-) 72955 | 0.005316 |
|
|||
|
| 4 1 1 1 | 4 27 1 4 | 4 192 | (+) 78202 | 0.007764 |
|
|||
|
| 4 1 1 1 | 4 27 1 4 | 4 192 | (-) 78202 | -0.008449 |
|
|||
|
| 4 1 1 1 | 6 27 1 4 | 6 192 | (+) 78204 | -0.005390 |
|
|||
|
| 4 1 1 1 | 6 27 1 4 | 6 192 | (-) 78204 | 0.006970 |
|
|||
|
| 4 1 1 1 | 11 27 1 4 | 11 192 | (+) 78209 | 0.004540 |
|
|||
|
| 4 1 1 1 | 11 27 1 4 | 11 192 | (-) 78209 | -0.005813 |
|
|||
|
| 4 1 1 1 | 12 27 4 4 | 60 192 | (+) 78258 | 0.010028 |
|
|||
|
| 4 1 1 1 | 12 27 4 4 | 60 192 | (-) 78258 | -0.013839 |
|
|||
|
| 4 1 1 1 | 13 27 4 4 | 61 192 | (+) 78259 | 0.007133 |
|
|||
|
| 4 1 1 1 | 13 27 4 4 | 61 192 | (-) 78259 | -0.006611 |
|
|||
|
| 4 1 1 1 | 14 27 4 4 | 62 192 | (-) 78260 | 0.006234 |
|
|||
|
| 4 1 1 1 | 15 27 4 4 | 63 192 | (+) 78261 | 0.006734 |
|
|||
|
| 4 1 1 1 | 15 27 4 4 | 63 192 | (-) 78261 | -0.006253 |
|
|||
|
| 4 1 1 1 | 1 27 5 4 | 65 192 | (+) 78263 | 0.006535 |
|
|||
|
| 4 1 1 1 | 1 27 5 4 | 65 192 | (-) 78263 | -0.008971 |
|
|||
|
| 4 1 1 1 | 2 27 5 4 | 66 192 | (+) 78264 | -0.006002 |
|
|||
|
| 4 1 1 1 | 2 27 5 4 | 66 192 | (-) 78264 | 0.007457 |
|
|||
|
| 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | -0.011017 |
|
|||
|
| 4 1 1 1 | 5 28 1 4 | 5 193 | (+) 78345 | 0.008812 |
|
|||
|
| 4 1 1 1 | 5 28 1 4 | 5 193 | (-) 78345 | -0.011435 |
|
|||
|
| 4 1 1 1 | 6 28 1 4 | 6 193 | (+) 78346 | -0.005133 |
|
|||
|
| 4 1 1 1 | 8 28 1 4 | 8 193 | (-) 78348 | 0.004843 |
|
|||
|
| 4 1 1 1 | 9 30 2 4 | 25 195 | (-) 78649 | 0.008019 |
|
|||
|
| 4 1 1 1 | 10 30 2 4 | 26 195 | (-) 78650 | -0.004580 |
|
|||
|
| 4 1 1 1 | 11 30 2 4 | 27 195 | (-) 78651 | 0.009107 |
|
|||
|
| 4 1 1 1 | 8 30 4 4 | 56 195 | (-) 78680 | 0.006091 |
|
|||
|
| 4 1 1 1 | 9 30 4 4 | 57 195 | (-) 78681 | -0.005667 |
|
|||
|
| 4 1 1 1 | 10 30 4 4 | 58 195 | (-) 78682 | 0.007543 |
|
|||
|
| 4 1 1 1 | 1 46 1 5 | 1 266 | (-) 88707 | -0.006234 |
|
|||
|
| 4 1 1 1 | 2 46 1 5 | 2 266 | (+) 88708 | 0.006734 |
|
|||
|
| 4 1 1 1 | 2 46 1 5 | 2 266 | (-) 88708 | -0.006253 |
|
|||
|
| 4 1 1 1 | 4 46 1 5 | 4 266 | (+) 88710 | 0.006535 |
|
|||
|
| 4 1 1 1 | 4 46 1 5 | 4 266 | (-) 88710 | -0.008971 |
|
|||
|
| 4 1 1 1 | 5 46 1 5 | 5 266 | (+) 88711 | -0.006002 |
|
|||
|
| 4 1 1 1 | 5 46 1 5 | 5 266 | (-) 88711 | 0.007457 |
|
|||
|
| 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | -0.011017 |
|
|||
|
| 4 1 1 1 | 7 46 4 5 | 55 266 | (-) 88761 | -0.011435 |
|
|||
|
| 4 1 1 1 | 10 46 4 5 | 58 266 | (-) 88764 | 0.004843 |
|
|||
|
| 4 1 1 1 | 3 48 4 5 | 51 268 | (+) 89041 | -0.004320 |
|
|||
|
| 4 1 1 1 | 3 48 4 5 | 51 268 | (-) 89041 | 0.005085 |
|
|||
|
| 4 1 1 1 | 6 48 4 5 | 54 268 | (-) 89044 | 0.005055 |
|
|||
|
| 4 1 1 1 | 7 48 4 5 | 55 268 | (+) 89045 | -0.004913 |
|
|||
|
| 4 1 1 1 | 7 48 4 5 | 55 268 | (-) 89045 | 0.004971 |
|
|||
|
| 4 1 1 1 | 1 51 2 5 | 17 271 | (+) 89433 | -0.008812 |
|
|||
|
| 4 1 1 1 | 6 53 5 5 | 70 273 | (+) 89770 | -0.005133 |
|
|||
|
| 4 1 1 1 | 5 55 5 5 | 69 275 | (-) 90053 | -0.004695 |
|
|||
|
| 4 1 1 1 | 10 55 5 5 | 74 275 | (-) 90058 | -0.004549 |
|
|||
|
| 3 1 2 1 | 5 45 1 5 | 85 265 | (+) 88649 | 0.007764 |
|
|||
|
| 3 1 2 1 | 5 45 1 5 | 85 265 | (-) 88649 | -0.008449 |
|
|||
|
| 3 1 2 1 | 7 45 1 5 | 87 265 | (+) 88651 | -0.005390 |
|
|||
|
| 3 1 2 1 | 7 45 1 5 | 87 265 | (-) 88651 | 0.006970 |
|
|||
|
| 3 1 2 1 | 12 45 1 5 | 92 265 | (+) 88656 | 0.004540 |
|
|||
|
| 3 1 2 1 | 12 45 1 5 | 92 265 | (-) 88656 | -0.005813 |
|
|||
|
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | -0.014112 |
|
|||
|
| 3 1 2 1 | 6 46 1 5 | 86 266 | (-) 88792 | -0.015053 |
|
|||
|
| 3 1 2 1 | 7 46 1 5 | 87 266 | (-) 88793 | 0.005131 |
|
|||
|
| 3 1 2 1 | 9 46 1 5 | 89 266 | (-) 88795 | 0.006715 |
|
|||
|
| 3 1 2 1 | 26 48 1 5 | 106 268 | (-) 89096 | 0.006091 |
|
|||
|
| 3 1 2 1 | 27 48 1 5 | 107 268 | (-) 89097 | -0.005667 |
|
|||
|
| 3 1 2 1 | 28 48 1 5 | 108 268 | (-) 89098 | 0.007543 |
|
|||
|
| 2 1 3 1 | 8 44 1 3 | 119 154 | (-) 72921 | 0.010092 |
|
|||
|
| 2 1 3 1 | 11 44 1 3 | 122 154 | (-) 72924 | 0.005316 |
|
|||
|
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | -0.014112 |
|
|||
|
| 2 1 3 1 | 5 27 1 4 | 116 192 | (-) 78314 | -0.015053 |
|
|||
|
| 2 1 3 1 | 6 27 1 4 | 117 192 | (-) 78315 | -0.005131 |
|
|||
|
| 2 1 3 1 | 8 27 1 4 | 119 192 | (-) 78317 | 0.006715 |
|
|||
|
| 2 1 3 1 | 1 29 1 4 | 112 194 | (+) 78594 | -0.004320 |
|
|||
|
| 2 1 3 1 | 1 29 1 4 | 112 194 | (-) 78594 | 0.005085 |
|
|||
|
| 2 1 3 1 | 4 29 1 4 | 115 194 | (-) 78597 | -0.005055 |
|
|||
|
| 2 1 3 1 | 5 29 1 4 | 116 194 | (+) 78598 | -0.004913 |
|
|||
|
| 2 1 3 1 | 5 29 1 4 | 116 194 | (-) 78598 | 0.004971 |
|
|||
|
| 2 1 3 1 | 19 36 1 4 | 130 201 | (-) 79606 | -0.004695 |
|
|||
|
| 2 1 3 1 | 24 36 1 4 | 135 201 | (-) 79611 | -0.004549 |
|
|||
|
| 2 1 3 1 | 30 45 1 5 | 141 265 | (+) 88705 | 0.010028 |
|
|||
|
| 2 1 3 1 | 30 45 1 5 | 141 265 | (-) 88705 | -0.013839 |
|
|||
|
| 2 1 3 1 | 31 45 1 5 | 142 265 | (+) 88706 | 0.007133 |
|
|||
|
| 2 1 3 1 | 31 45 1 5 | 142 265 | (-) 88706 | -0.006611 |
|
|||
|
| 2 1 3 1 | 26 48 1 5 | 137 268 | (-) 89127 | 0.008019 |
|
|||
|
| 2 1 3 1 | 27 48 1 5 | 138 268 | (-) 89128 | -0.004580 |
|
|||
|
| 2 1 3 1 | 28 48 1 5 | 139 268 | (-) 89129 | 0.009107 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9858
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198880
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.004227
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.5651 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.4453 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3064 % / 2.2484 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.1760
|
|||
|
|
|||
|
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 | | -0.571851 |
|
|||
|
| 2 3 | 2 1 | 113 | | 0.342193 |
|
|||
|
| 3 2 | 1 1 | 81 | | 0.571851 |
|
|||
|
| 3 2 | 2 1 | 82 | | -0.342193 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | 0.050769 |
|
|||
|
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | -0.048419 |
|
|||
|
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | -0.048419 |
|
|||
|
| 3 2 1 1 | 2 2 5 5 | 126 126 | (-) 28376 | 0.036644 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9470
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197429
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.031967
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.4084 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.5648 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1730 % / 1.2622 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.2871
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 5 | 65 | | 0.933135 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 15 44 4 3 | 63 154 | (-) 72865 | 0.030579 |
|
|||
|
| 4 1 1 1 | 16 44 4 3 | 64 154 | (-) 72866 | -0.040588 |
|
|||
|
| 4 1 1 1 | 5 44 5 3 | 69 154 | (-) 72871 | -0.029132 |
|
|||
|
| 4 1 1 1 | 8 45 1 3 | 8 155 | (-) 72952 | -0.025444 |
|
|||
|
| 2 1 3 1 | 8 44 1 3 | 119 154 | (-) 72921 | -0.025444 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9357
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198560
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.023960
|
|||
|
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.682253
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.661086 17.989060
|
|||
|
2 0.682319 18.566852
|
|||
|
|
|||
|
Converged root to diff. -0.000066 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 2 -111.987208594261105
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.9891 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8855 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2484 % / 0.8661 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.4196
|
|||
|
|
|||
|
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 | | 0.520451 |
|
|||
|
| 2 3 | 2 1 | 113 | | -0.342726 |
|
|||
|
| 2 3 | 3 1 | 114 | | 0.199573 |
|
|||
|
| 3 2 | 1 1 | 81 | | 0.520451 |
|
|||
|
| 3 2 | 2 1 | 82 | | -0.342726 |
|
|||
|
| 3 2 | 3 1 | 83 | | 0.199573 |
|
|||
|
| 4 1 | 1 5 | 65 | | -0.330871 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | -0.008249 |
|
|||
|
| 3 2 1 1 | 3 1 5 5 | 127 125 | (-) 28151 | 0.006433 |
|
|||
|
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | 0.008249 |
|
|||
|
| 3 2 1 1 | 1 3 5 5 | 125 127 | (-) 28601 | -0.006433 |
|
|||
|
| 4 2 2 1 | 9 1 1 3 | 164 63 | (-) 14176 | -0.004358 |
|
|||
|
| 4 2 2 1 | 4 1 1 5 | 159 125 | (-) 28183 | -0.005896 |
|
|||
|
| 4 2 2 1 | 4 2 1 5 | 159 126 | (-) 28409 | 0.005577 |
|
|||
|
| 4 2 2 1 | 4 3 1 5 | 159 127 | (-) 28635 | -0.004968 |
|
|||
|
| 1 2 3 1 | 41 1 1 3 | 212 63 | (-) 14224 | -0.005057 |
|
|||
|
| 1 2 3 1 | 40 1 1 5 | 211 125 | (-) 28235 | -0.004418 |
|
|||
|
| 1 2 3 1 | 40 2 1 5 | 211 126 | (+) 28461 | 0.007039 |
|
|||
|
| 3 1 1 2 | 1 1 5 1 | 125 156 | (-) 35155 | 0.004418 |
|
|||
|
| 3 1 1 2 | 2 1 5 1 | 126 156 | (+) 35156 | 0.007039 |
|
|||
|
| 3 1 1 2 | 1 2 3 1 | 63 157 | (-) 35319 | 0.005057 |
|
|||
|
| 3 1 1 2 | 1 20 5 1 | 125 175 | (-) 39449 | -0.005896 |
|
|||
|
| 3 1 1 2 | 2 20 5 1 | 126 175 | (-) 39450 | 0.005577 |
|
|||
|
| 3 1 1 2 | 3 20 5 1 | 127 175 | (-) 39451 | -0.004968 |
|
|||
|
| 3 1 1 2 | 1 25 3 1 | 63 180 | (-) 40517 | -0.004358 |
|
|||
|
| 4 1 1 1 | 15 44 4 3 | 63 154 | (-) 72865 | -0.009167 |
|
|||
|
| 4 1 1 1 | 16 44 4 3 | 64 154 | (-) 72866 | 0.012950 |
|
|||
|
| 4 1 1 1 | 3 44 5 3 | 67 154 | (-) 72869 | -0.006070 |
|
|||
|
| 4 1 1 1 | 5 44 5 3 | 69 154 | (-) 72871 | 0.009584 |
|
|||
|
| 4 1 1 1 | 10 44 5 3 | 74 154 | (-) 72876 | -0.005722 |
|
|||
|
| 4 1 1 1 | 8 45 1 3 | 8 155 | (-) 72952 | 0.010084 |
|
|||
|
| 4 1 1 1 | 11 45 1 3 | 11 155 | (-) 72955 | 0.005314 |
|
|||
|
| 4 1 1 1 | 4 27 1 4 | 4 192 | (+) 78202 | 0.007743 |
|
|||
|
| 4 1 1 1 | 4 27 1 4 | 4 192 | (-) 78202 | -0.008429 |
|
|||
|
| 4 1 1 1 | 6 27 1 4 | 6 192 | (+) 78204 | -0.005377 |
|
|||
|
| 4 1 1 1 | 6 27 1 4 | 6 192 | (-) 78204 | 0.006955 |
|
|||
|
| 4 1 1 1 | 11 27 1 4 | 11 192 | (+) 78209 | 0.004535 |
|
|||
|
| 4 1 1 1 | 11 27 1 4 | 11 192 | (-) 78209 | -0.005808 |
|
|||
|
| 4 1 1 1 | 12 27 4 4 | 60 192 | (+) 78258 | 0.010005 |
|
|||
|
| 4 1 1 1 | 12 27 4 4 | 60 192 | (-) 78258 | -0.013811 |
|
|||
|
| 4 1 1 1 | 13 27 4 4 | 61 192 | (+) 78259 | 0.007121 |
|
|||
|
| 4 1 1 1 | 13 27 4 4 | 61 192 | (-) 78259 | -0.006601 |
|
|||
|
| 4 1 1 1 | 14 27 4 4 | 62 192 | (-) 78260 | 0.006228 |
|
|||
|
| 4 1 1 1 | 15 27 4 4 | 63 192 | (+) 78261 | 0.006727 |
|
|||
|
| 4 1 1 1 | 15 27 4 4 | 63 192 | (-) 78261 | -0.006247 |
|
|||
|
| 4 1 1 1 | 1 27 5 4 | 65 192 | (+) 78263 | 0.006526 |
|
|||
|
| 4 1 1 1 | 1 27 5 4 | 65 192 | (-) 78263 | -0.008961 |
|
|||
|
| 4 1 1 1 | 2 27 5 4 | 66 192 | (+) 78264 | -0.005998 |
|
|||
|
| 4 1 1 1 | 2 27 5 4 | 66 192 | (-) 78264 | 0.007452 |
|
|||
|
| 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | -0.010992 |
|
|||
|
| 4 1 1 1 | 5 28 1 4 | 5 193 | (+) 78345 | 0.008797 |
|
|||
|
| 4 1 1 1 | 5 28 1 4 | 5 193 | (-) 78345 | -0.011420 |
|
|||
|
| 4 1 1 1 | 6 28 1 4 | 6 193 | (+) 78346 | -0.005126 |
|
|||
|
| 4 1 1 1 | 8 28 1 4 | 8 193 | (-) 78348 | 0.004841 |
|
|||
|
| 4 1 1 1 | 9 30 2 4 | 25 195 | (-) 78649 | 0.008010 |
|
|||
|
| 4 1 1 1 | 10 30 2 4 | 26 195 | (-) 78650 | -0.004576 |
|
|||
|
| 4 1 1 1 | 11 30 2 4 | 27 195 | (-) 78651 | 0.009100 |
|
|||
|
| 4 1 1 1 | 8 30 4 4 | 56 195 | (-) 78680 | 0.006083 |
|
|||
|
| 4 1 1 1 | 9 30 4 4 | 57 195 | (-) 78681 | -0.005662 |
|
|||
|
| 4 1 1 1 | 10 30 4 4 | 58 195 | (-) 78682 | 0.007537 |
|
|||
|
| 4 1 1 1 | 1 46 1 5 | 1 266 | (-) 88707 | -0.006228 |
|
|||
|
| 4 1 1 1 | 2 46 1 5 | 2 266 | (+) 88708 | 0.006727 |
|
|||
|
| 4 1 1 1 | 2 46 1 5 | 2 266 | (-) 88708 | -0.006247 |
|
|||
|
| 4 1 1 1 | 4 46 1 5 | 4 266 | (+) 88710 | 0.006526 |
|
|||
|
| 4 1 1 1 | 4 46 1 5 | 4 266 | (-) 88710 | -0.008961 |
|
|||
|
| 4 1 1 1 | 5 46 1 5 | 5 266 | (+) 88711 | -0.005998 |
|
|||
|
| 4 1 1 1 | 5 46 1 5 | 5 266 | (-) 88711 | 0.007452 |
|
|||
|
| 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | -0.010992 |
|
|||
|
| 4 1 1 1 | 7 46 4 5 | 55 266 | (-) 88761 | -0.011420 |
|
|||
|
| 4 1 1 1 | 10 46 4 5 | 58 266 | (-) 88764 | 0.004841 |
|
|||
|
| 4 1 1 1 | 3 48 4 5 | 51 268 | (+) 89041 | -0.004315 |
|
|||
|
| 4 1 1 1 | 3 48 4 5 | 51 268 | (-) 89041 | 0.005081 |
|
|||
|
| 4 1 1 1 | 6 48 4 5 | 54 268 | (-) 89044 | 0.005053 |
|
|||
|
| 4 1 1 1 | 7 48 4 5 | 55 268 | (+) 89045 | -0.004909 |
|
|||
|
| 4 1 1 1 | 7 48 4 5 | 55 268 | (-) 89045 | 0.004968 |
|
|||
|
| 4 1 1 1 | 1 51 2 5 | 17 271 | (+) 89433 | -0.008797 |
|
|||
|
| 4 1 1 1 | 6 53 5 5 | 70 273 | (+) 89770 | -0.005126 |
|
|||
|
| 4 1 1 1 | 5 55 5 5 | 69 275 | (-) 90053 | -0.004692 |
|
|||
|
| 4 1 1 1 | 10 55 5 5 | 74 275 | (-) 90058 | -0.004547 |
|
|||
|
| 3 1 2 1 | 5 45 1 5 | 85 265 | (+) 88649 | 0.007743 |
|
|||
|
| 3 1 2 1 | 5 45 1 5 | 85 265 | (-) 88649 | -0.008429 |
|
|||
|
| 3 1 2 1 | 7 45 1 5 | 87 265 | (+) 88651 | -0.005377 |
|
|||
|
| 3 1 2 1 | 7 45 1 5 | 87 265 | (-) 88651 | 0.006955 |
|
|||
|
| 3 1 2 1 | 12 45 1 5 | 92 265 | (+) 88656 | 0.004535 |
|
|||
|
| 3 1 2 1 | 12 45 1 5 | 92 265 | (-) 88656 | -0.005808 |
|
|||
|
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | -0.014085 |
|
|||
|
| 3 1 2 1 | 6 46 1 5 | 86 266 | (-) 88792 | -0.015038 |
|
|||
|
| 3 1 2 1 | 7 46 1 5 | 87 266 | (-) 88793 | 0.005129 |
|
|||
|
| 3 1 2 1 | 9 46 1 5 | 89 266 | (-) 88795 | 0.006712 |
|
|||
|
| 3 1 2 1 | 26 48 1 5 | 106 268 | (-) 89096 | 0.006083 |
|
|||
|
| 3 1 2 1 | 27 48 1 5 | 107 268 | (-) 89097 | -0.005662 |
|
|||
|
| 3 1 2 1 | 28 48 1 5 | 108 268 | (-) 89098 | 0.007537 |
|
|||
|
| 2 1 3 1 | 8 44 1 3 | 119 154 | (-) 72921 | 0.010084 |
|
|||
|
| 2 1 3 1 | 11 44 1 3 | 122 154 | (-) 72924 | 0.005314 |
|
|||
|
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | -0.014085 |
|
|||
|
| 2 1 3 1 | 5 27 1 4 | 116 192 | (-) 78314 | -0.015038 |
|
|||
|
| 2 1 3 1 | 6 27 1 4 | 117 192 | (-) 78315 | -0.005129 |
|
|||
|
| 2 1 3 1 | 8 27 1 4 | 119 192 | (-) 78317 | 0.006712 |
|
|||
|
| 2 1 3 1 | 1 29 1 4 | 112 194 | (+) 78594 | -0.004315 |
|
|||
|
| 2 1 3 1 | 1 29 1 4 | 112 194 | (-) 78594 | 0.005081 |
|
|||
|
| 2 1 3 1 | 4 29 1 4 | 115 194 | (-) 78597 | -0.005053 |
|
|||
|
| 2 1 3 1 | 5 29 1 4 | 116 194 | (+) 78598 | -0.004909 |
|
|||
|
| 2 1 3 1 | 5 29 1 4 | 116 194 | (-) 78598 | 0.004968 |
|
|||
|
| 2 1 3 1 | 19 36 1 4 | 130 201 | (-) 79606 | -0.004692 |
|
|||
|
| 2 1 3 1 | 24 36 1 4 | 135 201 | (-) 79611 | -0.004547 |
|
|||
|
| 2 1 3 1 | 30 45 1 5 | 141 265 | (+) 88705 | 0.010005 |
|
|||
|
| 2 1 3 1 | 30 45 1 5 | 141 265 | (-) 88705 | -0.013811 |
|
|||
|
| 2 1 3 1 | 31 45 1 5 | 142 265 | (+) 88706 | 0.007121 |
|
|||
|
| 2 1 3 1 | 31 45 1 5 | 142 265 | (-) 88706 | -0.006601 |
|
|||
|
| 2 1 3 1 | 26 48 1 5 | 137 268 | (-) 89127 | 0.008010 |
|
|||
|
| 2 1 3 1 | 27 48 1 5 | 138 268 | (-) 89128 | -0.004576 |
|
|||
|
| 2 1 3 1 | 28 48 1 5 | 139 268 | (-) 89129 | 0.009100 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9858
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198882
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.004223
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.5669 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.4569 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3055 % / 2.2376 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.1905
|
|||
|
|
|||
|
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 | | -0.571918 |
|
|||
|
| 2 3 | 2 1 | 113 | | 0.342176 |
|
|||
|
| 3 2 | 1 1 | 81 | | 0.571918 |
|
|||
|
| 3 2 | 2 1 | 82 | | -0.342176 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | 0.050526 |
|
|||
|
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | -0.048249 |
|
|||
|
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | -0.048249 |
|
|||
|
| 3 2 1 1 | 2 2 5 5 | 126 126 | (-) 28376 | 0.036530 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9470
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197441
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.031894
|
|||
|
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.661086
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.661098 17.989385
|
|||
|
|
|||
|
Converged root to diff. -0.000012 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 1 -112.008430104909863
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.9894 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8872 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2479 % / 0.8649 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.4268
|
|||
|
|
|||
|
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 | | 0.520462 |
|
|||
|
| 2 3 | 2 1 | 113 | | -0.342728 |
|
|||
|
| 2 3 | 3 1 | 114 | | 0.199566 |
|
|||
|
| 3 2 | 1 1 | 81 | | 0.520462 |
|
|||
|
| 3 2 | 2 1 | 82 | | -0.342728 |
|
|||
|
| 3 2 | 3 1 | 83 | | 0.199566 |
|
|||
|
| 4 1 | 1 5 | 65 | | -0.330866 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | -0.008240 |
|
|||
|
| 3 2 1 1 | 3 1 5 5 | 127 125 | (-) 28151 | 0.006424 |
|
|||
|
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | 0.008240 |
|
|||
|
| 3 2 1 1 | 1 3 5 5 | 125 127 | (-) 28601 | -0.006424 |
|
|||
|
| 4 2 2 1 | 9 1 1 3 | 164 63 | (-) 14176 | -0.004357 |
|
|||
|
| 4 2 2 1 | 4 1 1 5 | 159 125 | (-) 28183 | -0.005891 |
|
|||
|
| 4 2 2 1 | 4 2 1 5 | 159 126 | (-) 28409 | 0.005574 |
|
|||
|
| 4 2 2 1 | 4 3 1 5 | 159 127 | (-) 28635 | -0.004966 |
|
|||
|
| 1 2 3 1 | 41 1 1 3 | 212 63 | (-) 14224 | -0.005056 |
|
|||
|
| 1 2 3 1 | 40 1 1 5 | 211 125 | (-) 28235 | -0.004414 |
|
|||
|
| 1 2 3 1 | 40 2 1 5 | 211 126 | (+) 28461 | 0.007033 |
|
|||
|
| 3 1 1 2 | 1 1 5 1 | 125 156 | (-) 35155 | 0.004414 |
|
|||
|
| 3 1 1 2 | 2 1 5 1 | 126 156 | (+) 35156 | 0.007033 |
|
|||
|
| 3 1 1 2 | 1 2 3 1 | 63 157 | (-) 35319 | 0.005056 |
|
|||
|
| 3 1 1 2 | 1 20 5 1 | 125 175 | (-) 39449 | -0.005891 |
|
|||
|
| 3 1 1 2 | 2 20 5 1 | 126 175 | (-) 39450 | 0.005574 |
|
|||
|
| 3 1 1 2 | 3 20 5 1 | 127 175 | (-) 39451 | -0.004966 |
|
|||
|
| 3 1 1 2 | 1 25 3 1 | 63 180 | (-) 40517 | -0.004357 |
|
|||
|
| 4 1 1 1 | 15 44 4 3 | 63 154 | (-) 72865 | -0.009156 |
|
|||
|
| 4 1 1 1 | 16 44 4 3 | 64 154 | (-) 72866 | 0.012940 |
|
|||
|
| 4 1 1 1 | 3 44 5 3 | 67 154 | (-) 72869 | -0.006067 |
|
|||
|
| 4 1 1 1 | 5 44 5 3 | 69 154 | (-) 72871 | 0.009582 |
|
|||
|
| 4 1 1 1 | 10 44 5 3 | 74 154 | (-) 72876 | -0.005722 |
|
|||
|
| 4 1 1 1 | 8 45 1 3 | 8 155 | (-) 72952 | 0.010076 |
|
|||
|
| 4 1 1 1 | 11 45 1 3 | 11 155 | (-) 72955 | 0.005311 |
|
|||
|
| 4 1 1 1 | 4 27 1 4 | 4 192 | (+) 78202 | 0.007724 |
|
|||
|
| 4 1 1 1 | 4 27 1 4 | 4 192 | (-) 78202 | -0.008412 |
|
|||
|
| 4 1 1 1 | 6 27 1 4 | 6 192 | (+) 78204 | -0.005366 |
|
|||
|
| 4 1 1 1 | 6 27 1 4 | 6 192 | (-) 78204 | 0.006944 |
|
|||
|
| 4 1 1 1 | 11 27 1 4 | 11 192 | (+) 78209 | 0.004532 |
|
|||
|
| 4 1 1 1 | 11 27 1 4 | 11 192 | (-) 78209 | -0.005805 |
|
|||
|
| 4 1 1 1 | 12 27 4 4 | 60 192 | (+) 78258 | 0.009981 |
|
|||
|
| 4 1 1 1 | 12 27 4 4 | 60 192 | (-) 78258 | -0.013782 |
|
|||
|
| 4 1 1 1 | 13 27 4 4 | 61 192 | (+) 78259 | 0.007110 |
|
|||
|
| 4 1 1 1 | 13 27 4 4 | 61 192 | (-) 78259 | -0.006591 |
|
|||
|
| 4 1 1 1 | 14 27 4 4 | 62 192 | (-) 78260 | 0.006222 |
|
|||
|
| 4 1 1 1 | 15 27 4 4 | 63 192 | (+) 78261 | 0.006721 |
|
|||
|
| 4 1 1 1 | 15 27 4 4 | 63 192 | (-) 78261 | -0.006241 |
|
|||
|
| 4 1 1 1 | 1 27 5 4 | 65 192 | (+) 78263 | 0.006519 |
|
|||
|
| 4 1 1 1 | 1 27 5 4 | 65 192 | (-) 78263 | -0.008953 |
|
|||
|
| 4 1 1 1 | 2 27 5 4 | 66 192 | (+) 78264 | -0.005994 |
|
|||
|
| 4 1 1 1 | 2 27 5 4 | 66 192 | (-) 78264 | 0.007448 |
|
|||
|
| 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | -0.010973 |
|
|||
|
| 4 1 1 1 | 5 28 1 4 | 5 193 | (+) 78345 | 0.008788 |
|
|||
|
| 4 1 1 1 | 5 28 1 4 | 5 193 | (-) 78345 | -0.011410 |
|
|||
|
| 4 1 1 1 | 6 28 1 4 | 6 193 | (+) 78346 | -0.005123 |
|
|||
|
| 4 1 1 1 | 8 28 1 4 | 8 193 | (-) 78348 | 0.004841 |
|
|||
|
| 4 1 1 1 | 9 30 2 4 | 25 195 | (-) 78649 | 0.008000 |
|
|||
|
| 4 1 1 1 | 10 30 2 4 | 26 195 | (-) 78650 | -0.004572 |
|
|||
|
| 4 1 1 1 | 11 30 2 4 | 27 195 | (-) 78651 | 0.009095 |
|
|||
|
| 4 1 1 1 | 8 30 4 4 | 56 195 | (-) 78680 | 0.006075 |
|
|||
|
| 4 1 1 1 | 9 30 4 4 | 57 195 | (-) 78681 | -0.005657 |
|
|||
|
| 4 1 1 1 | 10 30 4 4 | 58 195 | (-) 78682 | 0.007532 |
|
|||
|
| 4 1 1 1 | 1 46 1 5 | 1 266 | (-) 88707 | -0.006222 |
|
|||
|
| 4 1 1 1 | 2 46 1 5 | 2 266 | (+) 88708 | 0.006721 |
|
|||
|
| 4 1 1 1 | 2 46 1 5 | 2 266 | (-) 88708 | -0.006241 |
|
|||
|
| 4 1 1 1 | 4 46 1 5 | 4 266 | (+) 88710 | 0.006519 |
|
|||
|
| 4 1 1 1 | 4 46 1 5 | 4 266 | (-) 88710 | -0.008953 |
|
|||
|
| 4 1 1 1 | 5 46 1 5 | 5 266 | (+) 88711 | -0.005994 |
|
|||
|
| 4 1 1 1 | 5 46 1 5 | 5 266 | (-) 88711 | 0.007448 |
|
|||
|
| 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | -0.010973 |
|
|||
|
| 4 1 1 1 | 7 46 4 5 | 55 266 | (-) 88761 | -0.011410 |
|
|||
|
| 4 1 1 1 | 10 46 4 5 | 58 266 | (-) 88764 | 0.004841 |
|
|||
|
| 4 1 1 1 | 3 48 4 5 | 51 268 | (+) 89041 | -0.004310 |
|
|||
|
| 4 1 1 1 | 3 48 4 5 | 51 268 | (-) 89041 | 0.005075 |
|
|||
|
| 4 1 1 1 | 6 48 4 5 | 54 268 | (-) 89044 | 0.005049 |
|
|||
|
| 4 1 1 1 | 7 48 4 5 | 55 268 | (+) 89045 | -0.004906 |
|
|||
|
| 4 1 1 1 | 7 48 4 5 | 55 268 | (-) 89045 | 0.004964 |
|
|||
|
| 4 1 1 1 | 1 51 2 5 | 17 271 | (+) 89433 | -0.008788 |
|
|||
|
| 4 1 1 1 | 6 53 5 5 | 70 273 | (+) 89770 | -0.005123 |
|
|||
|
| 4 1 1 1 | 5 55 5 5 | 69 275 | (-) 90053 | -0.004689 |
|
|||
|
| 4 1 1 1 | 10 55 5 5 | 74 275 | (-) 90058 | -0.004546 |
|
|||
|
| 3 1 2 1 | 5 45 1 5 | 85 265 | (+) 88649 | 0.007724 |
|
|||
|
| 3 1 2 1 | 5 45 1 5 | 85 265 | (-) 88649 | -0.008412 |
|
|||
|
| 3 1 2 1 | 7 45 1 5 | 87 265 | (+) 88651 | -0.005366 |
|
|||
|
| 3 1 2 1 | 7 45 1 5 | 87 265 | (-) 88651 | 0.006944 |
|
|||
|
| 3 1 2 1 | 12 45 1 5 | 92 265 | (+) 88656 | 0.004532 |
|
|||
|
| 3 1 2 1 | 12 45 1 5 | 92 265 | (-) 88656 | -0.005805 |
|
|||
|
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | -0.014063 |
|
|||
|
| 3 1 2 1 | 6 46 1 5 | 86 266 | (-) 88792 | -0.015026 |
|
|||
|
| 3 1 2 1 | 7 46 1 5 | 87 266 | (-) 88793 | 0.005127 |
|
|||
|
| 3 1 2 1 | 9 46 1 5 | 89 266 | (-) 88795 | 0.006711 |
|
|||
|
| 3 1 2 1 | 26 48 1 5 | 106 268 | (-) 89096 | 0.006075 |
|
|||
|
| 3 1 2 1 | 27 48 1 5 | 107 268 | (-) 89097 | -0.005657 |
|
|||
|
| 3 1 2 1 | 28 48 1 5 | 108 268 | (-) 89098 | 0.007532 |
|
|||
|
| 2 1 3 1 | 8 44 1 3 | 119 154 | (-) 72921 | 0.010076 |
|
|||
|
| 2 1 3 1 | 11 44 1 3 | 122 154 | (-) 72924 | 0.005311 |
|
|||
|
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | -0.014063 |
|
|||
|
| 2 1 3 1 | 5 27 1 4 | 116 192 | (-) 78314 | -0.015026 |
|
|||
|
| 2 1 3 1 | 6 27 1 4 | 117 192 | (-) 78315 | -0.005127 |
|
|||
|
| 2 1 3 1 | 8 27 1 4 | 119 192 | (-) 78317 | 0.006711 |
|
|||
|
| 2 1 3 1 | 1 29 1 4 | 112 194 | (+) 78594 | -0.004310 |
|
|||
|
| 2 1 3 1 | 1 29 1 4 | 112 194 | (-) 78594 | 0.005075 |
|
|||
|
| 2 1 3 1 | 4 29 1 4 | 115 194 | (-) 78597 | -0.005049 |
|
|||
|
| 2 1 3 1 | 5 29 1 4 | 116 194 | (+) 78598 | -0.004906 |
|
|||
|
| 2 1 3 1 | 5 29 1 4 | 116 194 | (-) 78598 | 0.004964 |
|
|||
|
| 2 1 3 1 | 19 36 1 4 | 130 201 | (-) 79606 | -0.004689 |
|
|||
|
| 2 1 3 1 | 24 36 1 4 | 135 201 | (-) 79611 | -0.004546 |
|
|||
|
| 2 1 3 1 | 30 45 1 5 | 141 265 | (+) 88705 | 0.009981 |
|
|||
|
| 2 1 3 1 | 30 45 1 5 | 141 265 | (-) 88705 | -0.013782 |
|
|||
|
| 2 1 3 1 | 31 45 1 5 | 142 265 | (+) 88706 | 0.007110 |
|
|||
|
| 2 1 3 1 | 31 45 1 5 | 142 265 | (-) 88706 | -0.006591 |
|
|||
|
| 2 1 3 1 | 26 48 1 5 | 137 268 | (-) 89127 | 0.008000 |
|
|||
|
| 2 1 3 1 | 27 48 1 5 | 138 268 | (-) 89128 | -0.004572 |
|
|||
|
| 2 1 3 1 | 28 48 1 5 | 139 268 | (-) 89129 | 0.009095 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9858
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198884
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.004220
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
* *
|
|||
|
* *
|
|||
|
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
|||
|
* *
|
|||
|
* *
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -112.2256471792
|
|||
|
Total MP2 energy: -112.6467106507
|
|||
|
Total CC2 energy: -112.6488062532
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
|||
|
|(spin, | +------------------------------------------------------------+
|
|||
|
| spat) | | Hartree | eV. | cm-1 | % |
|
|||
|
+=============================================================================+
|
|||
|
| ^1A1 | 1 | 0.4483194 | 12.19939 | 98394.737 | 96.55 |
|
|||
|
| ^1A1 | 2 | 0.4934682 | 13.42795 | 108303.742 | 97.47 |
|
|||
|
| ^1A1 | 3 | 0.6333778 | 17.23509 | 139010.357 | 96.26 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3A1 | 1 | 0.4182096 | 11.38006 | 91786.407 | 99.32 |
|
|||
|
| ^3A1 | 2 | 0.4564188 | 12.41979 | 100172.355 | 99.20 |
|
|||
|
| ^3A1 | 3 | 0.6176579 | 16.80733 | 135560.235 | 98.90 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1 | 1 | 0.4199243 | 11.42672 | 92162.725 | 96.50 |
|
|||
|
| ^1B1 | 2 | 0.5384290 | 14.65140 | 118171.506 | 97.31 |
|
|||
|
| ^1B1 | 3 | 0.6529819 | 17.76854 | 143312.967 | 95.38 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1 | 1 | 0.3508046 | 9.54588 | 76992.699 | 99.45 |
|
|||
|
| ^3B1 | 2 | 0.4970856 | 13.52639 | 109097.670 | 99.19 |
|
|||
|
| ^3B1 | 3 | 0.6225527 | 16.94052 | 136634.526 | 98.58 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2 | 1 | 0.4199243 | 11.42672 | 92162.725 | 96.50 |
|
|||
|
| ^1B2 | 2 | 0.5384290 | 14.65140 | 118171.506 | 97.31 |
|
|||
|
| ^1B2 | 3 | 0.6529819 | 17.76854 | 143312.967 | 95.38 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2 | 1 | 0.3508046 | 9.54588 | 76992.699 | 99.45 |
|
|||
|
| ^3B2 | 2 | 0.4970856 | 13.52639 | 109097.670 | 99.19 |
|
|||
|
| ^3B2 | 3 | 0.6225527 | 16.94052 | 136634.526 | 98.58 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1A2 | 1 | 0.6959769 | 18.93850 | 152749.274 | 97.09 |
|
|||
|
| ^1A2 | 2 | 0.7010275 | 19.07593 | 153857.752 | 96.76 |
|
|||
|
| ^1A2 | 3 | 0.7321060 | 19.92162 | 160678.687 | 96.60 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3A2 | 1 | 0.6656108 | 18.11219 | 146084.686 | 99.22 |
|
|||
|
| ^3A2 | 2 | 0.6957251 | 18.93164 | 152694.014 | 98.94 |
|
|||
|
| ^3A2 | 3 | 0.7215458 | 19.63426 | 158360.995 | 99.25 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Total energies in Hartree:
|
|||
|
1 ^1A1 -112.2004868399
|
|||
|
2 ^1A1 -112.1553380907
|
|||
|
3 ^1A1 -112.0154284557
|
|||
|
1 ^3A1 -112.2305966064
|
|||
|
2 ^3A1 -112.1923874147
|
|||
|
3 ^3A1 -112.0311483685
|
|||
|
1 ^1B1 -112.2288819778
|
|||
|
2 ^1B1 -112.1103772511
|
|||
|
3 ^1B1 -111.9958243229
|
|||
|
1 ^3B1 -112.2980017000
|
|||
|
2 ^3B1 -112.1517206908
|
|||
|
3 ^3B1 -112.0262535419
|
|||
|
1 ^1B2 -112.2288819778
|
|||
|
2 ^1B2 -112.1103772511
|
|||
|
3 ^1B2 -111.9958243229
|
|||
|
1 ^3B2 -112.2980017000
|
|||
|
2 ^3B2 -112.1517206908
|
|||
|
3 ^3B2 -112.0262535419
|
|||
|
1 ^1A2 -111.9528293438
|
|||
|
2 ^1A2 -111.9477787488
|
|||
|
3 ^1A2 -111.9167002806
|
|||
|
1 ^3A2 -111.9831954427
|
|||
|
2 ^3A2 -111.9530811286
|
|||
|
3 ^3A2 -111.9272604613
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -112.2256471792
|
|||
|
Total RSTAR energy: -112.6488062532
|
|||
|
Total CCSD energy: -112.6574918667
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
|||
|
|(spin, | +------------------------------------------------------------+
|
|||
|
| spat) | | Hartree | eV. | cm-1 | % |
|
|||
|
+=============================================================================+
|
|||
|
| ^1A1 | 1 | 0.4473294 | 12.17245 | 98177.453 | 95.39 |
|
|||
|
| ^1A1 | 2 | 0.4902562 | 13.34055 | 107598.806 | 96.16 |
|
|||
|
| ^1A1 | 3 | 0.6324688 | 17.21035 | 138810.862 | 95.09 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3A1 | 1 | 0.4175514 | 11.36215 | 91641.936 | 99.11 |
|
|||
|
| ^3A1 | 2 | 0.4555077 | 12.39500 | 99972.394 | 98.97 |
|
|||
|
| ^3A1 | 3 | 0.6172090 | 16.79511 | 135461.717 | 98.69 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1 | 1 | 0.4167640 | 11.34073 | 91469.134 | 95.07 |
|
|||
|
| ^1B1 | 2 | 0.5372165 | 14.61840 | 117905.393 | 96.31 |
|
|||
|
| ^1B1 | 3 | 0.6588179 | 17.92735 | 144593.818 | 95.02 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1 | 1 | 0.3496738 | 9.51511 | 76744.525 | 99.23 |
|
|||
|
| ^3B1 | 2 | 0.4947269 | 13.46220 | 108580.010 | 98.88 |
|
|||
|
| ^3B1 | 3 | 0.6259028 | 17.03168 | 137369.785 | 98.59 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2 | 1 | 0.4167640 | 11.34073 | 91469.134 | 95.07 |
|
|||
|
| ^1B2 | 2 | 0.5372165 | 14.61840 | 117905.393 | 96.31 |
|
|||
|
| ^1B2 | 3 | 0.6588179 | 17.92735 | 144593.818 | 95.02 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2 | 1 | 0.3496738 | 9.51511 | 76744.525 | 99.23 |
|
|||
|
| ^3B2 | 2 | 0.4947269 | 13.46220 | 108580.010 | 98.88 |
|
|||
|
| ^3B2 | 3 | 0.6259028 | 17.03168 | 137369.785 | 98.59 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1A2 | 1 | 0.6929876 | 18.85715 | 152093.193 | 96.40 |
|
|||
|
| ^1A2 | 2 | 0.6933472 | 18.86694 | 152172.121 | 93.82 |
|
|||
|
| ^1A2 | 3 | 0.7249078 | 19.72575 | 159098.877 | 94.10 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3A2 | 1 | 0.6623669 | 18.02392 | 145372.732 | 99.10 |
|
|||
|
| ^3A2 | 2 | 0.6871495 | 18.69829 | 150811.878 | 98.25 |
|
|||
|
| ^3A2 | 3 | 0.7158264 | 19.47863 | 157105.739 | 98.82 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Total energies in Hartree:
|
|||
|
1 ^1A1 -112.2101624713
|
|||
|
2 ^1A1 -112.1672356275
|
|||
|
3 ^1A1 -112.0250230382
|
|||
|
1 ^3A1 -112.2399404813
|
|||
|
2 ^3A1 -112.2019841205
|
|||
|
3 ^3A1 -112.0402828664
|
|||
|
1 ^1B1 -112.2407278246
|
|||
|
2 ^1B1 -112.1202753637
|
|||
|
3 ^1B1 -111.9986739519
|
|||
|
1 ^3B1 -112.3078180799
|
|||
|
2 ^3B1 -112.1627649354
|
|||
|
3 ^3B1 -112.0315890665
|
|||
|
1 ^1B2 -112.2407278246
|
|||
|
2 ^1B2 -112.1202753637
|
|||
|
3 ^1B2 -111.9986739519
|
|||
|
1 ^3B2 -112.3078180799
|
|||
|
2 ^3B2 -112.1627649354
|
|||
|
3 ^3B2 -112.0315890665
|
|||
|
1 ^1A2 -111.9645042849
|
|||
|
2 ^1A2 -111.9641446612
|
|||
|
3 ^1A2 -111.9325840362
|
|||
|
1 ^3A2 -111.9951249576
|
|||
|
2 ^3A2 -111.9703423858
|
|||
|
3 ^3A2 -111.9416654415
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -112.2256471792
|
|||
|
Total RSTAR energy: -112.6574918667
|
|||
|
Total CC3 energy: -112.6695278706
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
|||
|
|(spin, | +------------------------------------------------------------+
|
|||
|
| spat) | | Hartree | eV. | cm-1 | % |
|
|||
|
+=============================================================================+
|
|||
|
| ^1A1 | 1 | 0.4438892 | 12.07884 | 97422.420 | 94.34 |
|
|||
|
| ^1A1 | 2 | 0.4874007 | 13.26285 | 106972.078 | 95.54 |
|
|||
|
| ^1A1 | 3 | 0.6288966 | 17.11315 | 138026.859 | 93.95 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3A1 | 1 | 0.4151820 | 11.29768 | 91121.914 | 98.91 |
|
|||
|
| ^3A1 | 2 | 0.4534799 | 12.33982 | 99527.333 | 98.76 |
|
|||
|
| ^3A1 | 3 | 0.6141740 | 16.71252 | 134795.612 | 98.34 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1 | 1 | 0.4141300 | 11.26905 | 90891.018 | 94.14 |
|
|||
|
| ^1B1 | 2 | 0.5349263 | 14.55609 | 117402.762 | 95.52 |
|
|||
|
| ^1B1 | 3 | 0.6565464 | 17.86554 | 144095.283 | 93.34 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1 | 1 | 0.3486759 | 9.48795 | 76525.507 | 99.10 |
|
|||
|
| ^3B1 | 2 | 0.4926032 | 13.40442 | 108113.912 | 98.64 |
|
|||
|
| ^3B1 | 3 | 0.6243968 | 16.99070 | 137039.252 | 98.12 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2 | 1 | 0.4141300 | 11.26905 | 90891.018 | 94.14 |
|
|||
|
| ^1B2 | 2 | 0.5349263 | 14.55609 | 117402.762 | 95.52 |
|
|||
|
| ^1B2 | 3 | 0.6565464 | 17.86554 | 144095.283 | 93.34 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2 | 1 | 0.3486759 | 9.48795 | 76525.507 | 99.10 |
|
|||
|
| ^3B2 | 2 | 0.4926032 | 13.40442 | 108113.912 | 98.64 |
|
|||
|
| ^3B2 | 3 | 0.6243968 | 16.99070 | 137039.252 | 98.12 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1A2 | 1 | 0.6882805 | 18.72906 | 151060.106 | 90.89 |
|
|||
|
| ^1A2 | 2 | 0.6902047 | 18.78143 | 151482.419 | 95.52 |
|
|||
|
| ^1A2 | 3 | 0.7205357 | 19.60677 | 158139.304 | 92.42 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3A2 | 1 | 0.6610978 | 17.98939 | 145094.187 | 98.89 |
|
|||
|
| ^3A2 | 2 | 0.6823193 | 18.56685 | 149751.770 | 97.46 |
|
|||
|
| ^3A2 | 3 | 0.7132452 | 19.40839 | 156539.216 | 98.56 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Total energies in Hartree:
|
|||
|
1 ^1A1 -112.2256386592
|
|||
|
2 ^1A1 -112.1821272159
|
|||
|
3 ^1A1 -112.0406312212
|
|||
|
1 ^3A1 -112.2543458773
|
|||
|
2 ^3A1 -112.2160479689
|
|||
|
3 ^3A1 -112.0553538652
|
|||
|
1 ^1B1 -112.2553979177
|
|||
|
2 ^1B1 -112.1346015223
|
|||
|
3 ^1B1 -112.0129814448
|
|||
|
1 ^3B1 -112.3208520004
|
|||
|
2 ^3B1 -112.1769246369
|
|||
|
3 ^3B1 -112.0451310917
|
|||
|
1 ^1B2 -112.2553979177
|
|||
|
2 ^1B2 -112.1346015223
|
|||
|
3 ^1B2 -112.0129814448
|
|||
|
1 ^3B2 -112.3208520004
|
|||
|
2 ^3B2 -112.1769246369
|
|||
|
3 ^3B2 -112.0451310917
|
|||
|
1 ^1A2 -111.9812473774
|
|||
|
2 ^1A2 -111.9793231796
|
|||
|
3 ^1A2 -111.9489921765
|
|||
|
1 ^3A2 -112.0084301049
|
|||
|
2 ^3A2 -111.9872085943
|
|||
|
3 ^3A2 -111.9562827173
|
|||
|
|
|||
|
1 a.u. = 27.21138 eV.
|
|||
|
1 a.u. = 219474.62934 cm-1.
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
* *
|
|||
|
* *
|
|||
|
* END OF COUPLED CLUSTER CALCULATION *
|
|||
|
* *
|
|||
|
* *
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
|
|||
|
CPU and wall time for CC : 58546.951 14705.790
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Wed Jan 22 18:03:42 2020
|
|||
|
Host name : nazare053.cluster
|
|||
|
|
|||
|
|
|||
|
.-------------------------------------.
|
|||
|
| End of Coupled Cluster Section (CC) |
|
|||
|
`-------------------------------------'
|
|||
|
|
|||
|
Total CPU time used in DALTON: 16 hours 15 minutes 54 seconds
|
|||
|
Total wall time used in DALTON: 4 hours 5 minutes 8 seconds
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Wed Jan 22 18:03:42 2020
|
|||
|
Host name : nazare053.cluster
|