20403 lines
1018 KiB
Plaintext
20403 lines
1018 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) : Fri Jan 24 18:36:37 2020
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Host name : nazare051.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/N2/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 3 3 3 3
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3 3 3 3 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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N2/Scan
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Dalton Run w/o symmetry
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AtomTypes=1 Charge=0 Cartesian
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Charge=7.0 Atoms=2
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N 0.0000000 0.0000000000 0.000
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N 0.00000000 0.0000000000 1.700
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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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|
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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: N2/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: 7.00000
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Number of symmetry independent centers: 2
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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 = 7 :
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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: D(oo,h)
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Symmetry Independent Centres
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----------------------------
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7 : 0.00000000 0.00000000 0.85000000 Isotope 1
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The following elements were found: X Y Z
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SYMGRP: Point group information
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-------------------------------
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@ Full point group is: D(oo,h)
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@ Represented as: D2h
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@ * The irrep name for each symmetry: 1: Ag 2: B3u 3: B2u 4: B1g 5: B1u 6: B2g 7: B3g 8: Au
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* The point group was generated by:
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Reflection in the yz-plane
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Reflection in the xz-plane
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Reflection in the xy-plane
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* Group multiplication table
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||
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| E C2z C2y C2x i Oxy Oxz Oyz
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-----+----------------------------------------
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E | E C2z C2y C2x i Oxy Oxz Oyz
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C2z | C2z E C2x C2y Oxy i Oyz Oxz
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C2y | C2y C2x E C2z Oxz Oyz i Oxy
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C2x | C2x C2y C2z E Oyz Oxz Oxy i
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i | i Oxy Oxz Oyz E C2z C2y C2x
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Oxy | Oxy i Oyz Oxz C2z E C2x C2y
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Oxz | Oxz Oyz i Oxy C2y C2x E C2z
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Oyz | Oyz Oxz Oxy i C2x C2y C2z E
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|
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* Character table
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||
|
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| E C2z C2y C2x i Oxy Oxz Oyz
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-----+----------------------------------------
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Ag | 1 1 1 1 1 1 1 1
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B3u | 1 -1 -1 1 -1 1 1 -1
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B2u | 1 -1 1 -1 -1 1 -1 1
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B1g | 1 1 -1 -1 1 1 -1 -1
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B1u | 1 1 -1 -1 -1 -1 1 1
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B2g | 1 -1 1 -1 1 -1 1 -1
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B3g | 1 -1 -1 1 1 -1 -1 1
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Au | 1 1 1 1 -1 -1 -1 -1
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||
|
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* Direct product table
|
||
|
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| Ag B3u B2u B1g B1u B2g B3g Au
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-----+----------------------------------------
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Ag | Ag B3u B2u B1g B1u B2g B3g Au
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B3u | B3u Ag B1g B2u B2g B1u Au B3g
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||
B2u | B2u B1g Ag B3u B3g Au B1u B2g
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||
B1g | B1g B2u B3u Ag Au B3g B2g B1u
|
||
B1u | B1u B2g B3g Au Ag B3u B2u B1g
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||
B2g | B2g B1u Au B3g B3u Ag B1g B2u
|
||
B3g | B3g Au B1u B2g B2u B1g Ag B3u
|
||
Au | Au B3g B2g B1u B1g B2u B3u Ag
|
||
|
||
|
||
Isotopic Masses
|
||
---------------
|
||
|
||
N _1 14.003074
|
||
N _2 14.003074
|
||
|
||
Total mass: 28.006148 amu
|
||
Natural abundance: 99.261 %
|
||
|
||
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
|
||
|
||
|
||
Atoms and basis sets
|
||
--------------------
|
||
|
||
Number of atom types : 1
|
||
Total number of atoms: 2
|
||
|
||
Basis set used is "cc-pVQZ" from the basis set library.
|
||
|
||
label atoms charge prim cont basis
|
||
----------------------------------------------------------------------
|
||
N 2 7.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g]
|
||
----------------------------------------------------------------------
|
||
total: 2 14.0000 166 140
|
||
----------------------------------------------------------------------
|
||
Cartesian basis used.
|
||
(Note that d, f, ... atomic GTOs are not all normalized.)
|
||
|
||
Threshold for neglecting AO integrals: 1.00D-12
|
||
|
||
|
||
Cartesian Coordinates (a.u.)
|
||
----------------------------
|
||
|
||
Total number of coordinates: 6
|
||
N / 1 : 1 x 0.0000000000 2 y 0.0000000000 3 z 0.8500000000
|
||
N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -0.8500000000
|
||
|
||
|
||
Symmetry Coordinates
|
||
--------------------
|
||
|
||
Number of coordinates in each symmetry: 1 1 1 0 1 1 1 0
|
||
|
||
Symmetry Ag ( 1)
|
||
|
||
1 N z [ 3 - 6 ]/2
|
||
|
||
Symmetry B3u ( 2)
|
||
|
||
2 N x [ 1 + 4 ]/2
|
||
|
||
Symmetry B2u ( 3)
|
||
|
||
3 N y [ 2 + 5 ]/2
|
||
|
||
Symmetry B1u ( 5)
|
||
|
||
4 N z [ 3 + 6 ]/2
|
||
|
||
Symmetry B2g ( 6)
|
||
|
||
5 N x [ 1 - 4 ]/2
|
||
|
||
Symmetry B3g ( 7)
|
||
|
||
6 N y [ 2 - 5 ]/2
|
||
|
||
|
||
Interatomic separations (in Angstrom):
|
||
--------------------------------------
|
||
|
||
N _1 N _2
|
||
------ ------
|
||
N _1: 0.000000
|
||
N _2: 0.899601 0.000000
|
||
|
||
|
||
Max interatomic separation is 0.8996 Angstrom ( 1.7000 Bohr)
|
||
between atoms 2 and 1, "N _2" and "N _1".
|
||
|
||
Min YX interatomic separation is 0.8996 Angstrom ( 1.7000 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: N _2 N _1 0.899601
|
||
|
||
|
||
|
||
|
||
Principal moments of inertia (u*A**2) and principal axes
|
||
--------------------------------------------------------
|
||
|
||
IA 0.000000 0.000000 0.000000 1.000000
|
||
IB 5.666221 0.000000 1.000000 0.000000
|
||
IC 5.666221 1.000000 0.000000 0.000000
|
||
|
||
|
||
Rotational constants
|
||
--------------------
|
||
|
||
@ The molecule is linear.
|
||
|
||
B = 89191.55 MHz ( 2.975110 cm-1)
|
||
|
||
|
||
@ Nuclear repulsion energy : 28.823529411765 Hartree
|
||
|
||
|
||
Symmetry Orbitals
|
||
-----------------
|
||
|
||
Number of orbitals in each symmetry: 30 16 16 8 30 16 16 8
|
||
|
||
|
||
Symmetry Ag ( 1)
|
||
|
||
1 N s 1 + 2
|
||
2 N s 3 + 4
|
||
3 N s 5 + 6
|
||
4 N s 7 + 8
|
||
5 N s 9 + 10
|
||
6 N pz 15 - 16
|
||
7 N pz 21 - 22
|
||
8 N pz 27 - 28
|
||
9 N pz 33 - 34
|
||
10 N dxx 35 + 36
|
||
11 N dyy 41 + 42
|
||
12 N dzz 45 + 46
|
||
13 N dxx 47 + 48
|
||
14 N dyy 53 + 54
|
||
15 N dzz 57 + 58
|
||
16 N dxx 59 + 60
|
||
17 N dyy 65 + 66
|
||
18 N dzz 69 + 70
|
||
19 N fxxz 75 - 76
|
||
20 N fyyz 85 - 86
|
||
21 N fzzz 89 - 90
|
||
22 N fxxz 95 - 96
|
||
23 N fyyz 105 - 106
|
||
24 N fzzz 109 - 110
|
||
25 N g500 111 + 112
|
||
26 N g500 117 + 118
|
||
27 N g500 121 + 122
|
||
28 N g500 131 + 132
|
||
29 N g500 135 + 136
|
||
30 N g500 139 + 140
|
||
|
||
|
||
Symmetry B3u( 2)
|
||
|
||
31 N px 11 + 12
|
||
32 N px 17 + 18
|
||
33 N px 23 + 24
|
||
34 N px 29 + 30
|
||
35 N dxz 39 - 40
|
||
36 N dxz 51 - 52
|
||
37 N dxz 63 - 64
|
||
38 N fxxx 71 + 72
|
||
39 N fxyy 77 + 78
|
||
40 N fxzz 81 + 82
|
||
41 N fxxx 91 + 92
|
||
42 N fxyy 97 + 98
|
||
43 N fxzz 101 + 102
|
||
44 N g500 115 - 116
|
||
45 N g500 125 - 126
|
||
46 N g500 129 - 130
|
||
|
||
|
||
Symmetry B2u( 3)
|
||
|
||
47 N py 13 + 14
|
||
48 N py 19 + 20
|
||
49 N py 25 + 26
|
||
50 N py 31 + 32
|
||
51 N dyz 43 - 44
|
||
52 N dyz 55 - 56
|
||
53 N dyz 67 - 68
|
||
54 N fxxy 73 + 74
|
||
55 N fyyy 83 + 84
|
||
56 N fyzz 87 + 88
|
||
57 N fxxy 93 + 94
|
||
58 N fyyy 103 + 104
|
||
59 N fyzz 107 + 108
|
||
60 N g500 119 - 120
|
||
61 N g500 133 - 134
|
||
62 N g500 137 - 138
|
||
|
||
|
||
Symmetry B1g( 4)
|
||
|
||
63 N dxy 37 + 38
|
||
64 N dxy 49 + 50
|
||
65 N dxy 61 + 62
|
||
66 N fxyz 79 - 80
|
||
67 N fxyz 99 - 100
|
||
68 N g500 113 + 114
|
||
69 N g500 123 + 124
|
||
70 N g500 127 + 128
|
||
|
||
|
||
Symmetry B1u( 5)
|
||
|
||
71 N s 1 - 2
|
||
72 N s 3 - 4
|
||
73 N s 5 - 6
|
||
74 N s 7 - 8
|
||
75 N s 9 - 10
|
||
76 N pz 15 + 16
|
||
77 N pz 21 + 22
|
||
78 N pz 27 + 28
|
||
79 N pz 33 + 34
|
||
80 N dxx 35 - 36
|
||
81 N dyy 41 - 42
|
||
82 N dzz 45 - 46
|
||
83 N dxx 47 - 48
|
||
84 N dyy 53 - 54
|
||
85 N dzz 57 - 58
|
||
86 N dxx 59 - 60
|
||
87 N dyy 65 - 66
|
||
88 N dzz 69 - 70
|
||
89 N fxxz 75 + 76
|
||
90 N fyyz 85 + 86
|
||
91 N fzzz 89 + 90
|
||
92 N fxxz 95 + 96
|
||
93 N fyyz 105 + 106
|
||
94 N fzzz 109 + 110
|
||
95 N g500 111 - 112
|
||
96 N g500 117 - 118
|
||
97 N g500 121 - 122
|
||
98 N g500 131 - 132
|
||
99 N g500 135 - 136
|
||
100 N g500 139 - 140
|
||
|
||
|
||
Symmetry B2g( 6)
|
||
|
||
101 N px 11 - 12
|
||
102 N px 17 - 18
|
||
103 N px 23 - 24
|
||
104 N px 29 - 30
|
||
105 N dxz 39 + 40
|
||
106 N dxz 51 + 52
|
||
107 N dxz 63 + 64
|
||
108 N fxxx 71 - 72
|
||
109 N fxyy 77 - 78
|
||
110 N fxzz 81 - 82
|
||
111 N fxxx 91 - 92
|
||
112 N fxyy 97 - 98
|
||
113 N fxzz 101 - 102
|
||
114 N g500 115 + 116
|
||
115 N g500 125 + 126
|
||
116 N g500 129 + 130
|
||
|
||
|
||
Symmetry B3g( 7)
|
||
|
||
117 N py 13 - 14
|
||
118 N py 19 - 20
|
||
119 N py 25 - 26
|
||
120 N py 31 - 32
|
||
121 N dyz 43 + 44
|
||
122 N dyz 55 + 56
|
||
123 N dyz 67 + 68
|
||
124 N fxxy 73 - 74
|
||
125 N fyyy 83 - 84
|
||
126 N fyzz 87 - 88
|
||
127 N fxxy 93 - 94
|
||
128 N fyyy 103 - 104
|
||
129 N fyzz 107 - 108
|
||
130 N g500 119 + 120
|
||
131 N g500 133 + 134
|
||
132 N g500 137 + 138
|
||
|
||
|
||
Symmetry Au ( 8)
|
||
|
||
133 N dxy 37 - 38
|
||
134 N dxy 49 - 50
|
||
135 N dxy 61 - 62
|
||
136 N fxyz 79 + 80
|
||
137 N fxyz 99 + 100
|
||
138 N g500 113 - 114
|
||
139 N g500 123 - 124
|
||
140 N g500 127 - 128
|
||
|
||
Symmetries of electric field: B3u(2) B2u(3) B1u(5)
|
||
|
||
Symmetries of magnetic field: B3g(7) B2g(6) B1g(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
|
||
--------------------------------------
|
||
|
||
All dipole components are zero by symmetry
|
||
|
||
|
||
|
||
Threshold for neglecting two-electron integrals: 1.00D-12
|
||
HERMIT - Number of two-electron integrals written: 6230657 ( 12.8% )
|
||
HERMIT - Megabytes written: 71.348
|
||
|
||
Time used in TWOINT is 2.36 seconds
|
||
Total CPU time used in HERMIT: 2.55 seconds
|
||
Total wall time used in HERMIT: 0.65 seconds
|
||
|
||
|
||
.----------------------------------.
|
||
| End of Integral Section (HERMIT) |
|
||
`----------------------------------'
|
||
|
||
|
||
|
||
.--------------------------------------------.
|
||
| Starting in Wave Function Section (SIRIUS) |
|
||
`--------------------------------------------'
|
||
|
||
NCCEXCI for singlet: 3 3 3 3 3 3 3 3
|
||
NCCEXCI for triplet: 3 3 3 3 3 3 3 3
|
||
|
||
*** Output from Huckel module :
|
||
|
||
Using EWMO model: F
|
||
Using EHT model: T
|
||
Number of Huckel orbitals each symmetry: 3 1 1 0 3 1 1 0
|
||
|
||
Huckel EHT eigenvalues for symmetry : 1
|
||
-15.760481 -1.421138 -0.420211
|
||
|
||
Huckel EHT eigenvalues for symmetry : 2
|
||
-0.690547
|
||
|
||
Huckel EHT eigenvalues for symmetry : 3
|
||
-0.690547
|
||
|
||
Huckel EHT eigenvalues for symmetry : 5
|
||
-15.721228 -0.794022 -0.160519
|
||
|
||
Huckel EHT eigenvalues for symmetry : 6
|
||
-0.326853
|
||
|
||
Huckel EHT eigenvalues for symmetry : 7
|
||
-0.326853
|
||
|
||
**********************************************************************
|
||
*SIRIUS* a direct, restricted step, second order MCSCF program *
|
||
**********************************************************************
|
||
|
||
|
||
Date and time (Linux) : Fri Jan 24 18:36:38 2020
|
||
Host name : nazare051.cluster
|
||
|
||
Title lines from ".mol" input file:
|
||
N2/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 EHT " 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 8 (point group: D2h)
|
||
@ Reference state symmetry 1 (irrep name : Ag )
|
||
|
||
Orbital specifications
|
||
======================
|
||
@ Abelian symmetry species All | 1 2 3 4 5 6 7 8
|
||
@ | Ag B3u B2u B1g B1u B2g B3g Au
|
||
--- | --- --- --- --- --- --- --- ---
|
||
@ Total number of orbitals 140 | 30 16 16 8 30 16 16 8
|
||
@ Number of basis functions 140 | 30 16 16 8 30 16 16 8
|
||
|
||
** Automatic occupation of RHF orbitals **
|
||
|
||
-- Initial occupation of symmetries is determined from extended Huckel guess.
|
||
-- Initial occupation of symmetries is :
|
||
@ Occupied SCF orbitals 7 | 3 1 1 0 2 0 0 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 0.21 seconds
|
||
WALL time used in FORMSUP is 0.21 seconds
|
||
@ 1 -108.288178592 4.19D+00 -1.08D+02 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 1.996800
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
||
-----------------------------------------------------------------------------
|
||
@ 2 -108.817965403 9.99D-01 -5.30D-01 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 1.972076
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 3 -108.848717271 1.60D-01 -3.08D-02 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 1.983226
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 4 -108.850618273 3.57D-02 -1.90D-03 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 1.982732
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 5 -108.850732907 4.30D-03 -1.15D-04 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 1.982976
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 6 -108.850734990 4.62D-04 -2.08D-06 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 1.982968
|
||
@ MULPOP N _1 0.00; N _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 7 -108.850735010 6.92D-05 -2.00D-08 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 1.982973
|
||
@ MULPOP N _1 0.00; N _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 8 -108.850735011 1.03D-05 -5.72D-10 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 1.982973
|
||
@ MULPOP N _1 0.00; N _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 9 -108.850735011 7.74D-07 -1.23D-11 3 1 1 0 2 0 0 0
|
||
|
||
@ *** DIIS converged in 9 iterations !
|
||
@ Converged SCF energy, gradient: -108.850735010839 7.74D-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 : 3 1 1 0 2 0 0 0
|
||
|
||
Sym Hartree-Fock orbital energies
|
||
|
||
1 Ag -15.61020492 -1.61157146 -0.65013040 0.29446835 0.38916979
|
||
0.77152769 1.07055180 1.23551555 1.63554151 2.54309320
|
||
2.60136983 3.04811347 3.08070909 3.44053298 5.00048723
|
||
6.66250456 6.80350939 7.27105462 7.41799896 8.87330312
|
||
9.03500504 9.17877326 9.32720160
|
||
|
||
2 B3u -0.71663921 0.33306464 1.11307064 1.30612947 2.44296710
|
||
2.77568964 3.13179782 3.82035999 6.81874141 7.32098621
|
||
8.53987508 8.68412231 8.76067658 10.72887716 12.90123134
|
||
26.09687678
|
||
|
||
3 B2u -0.71663921 0.33306464 1.11307064 1.30612947 2.44296710
|
||
2.77568964 3.13179782 3.82035999 6.81874141 7.32098621
|
||
8.53987508 8.68412231 8.76067658 10.72887716 12.90123134
|
||
26.09687678
|
||
|
||
4 B1g 0.77152769 2.54309320 3.08070909 6.80350939 7.41799896
|
||
8.87330312 9.17877326 10.40597399
|
||
|
||
5 B1u -15.59518475 -0.70896068 0.27931940 0.61024184 0.98592916
|
||
1.16840569 1.40656770 1.90242314 2.67170687 3.02268840
|
||
3.49705327 3.61664571 4.05907930 4.62137498 6.51829194
|
||
7.32265342 7.56618734 8.14698757 8.61991042 9.78061842
|
||
10.03955458 11.68416913
|
||
|
||
6 B2g 0.24381366 0.57317218 1.36104180 1.82356740 2.99204596
|
||
3.05981697 3.51707377 5.39469170 7.88053098 8.61807566
|
||
8.89878281 9.21154678 10.28440112 14.15770698 19.39236801
|
||
27.36098158
|
||
|
||
7 B3g 0.24381366 0.57317218 1.36104180 1.82356740 2.99204596
|
||
3.05981697 3.51707377 5.39469170 7.88053098 8.61807566
|
||
8.89878281 9.21154678 10.28440112 14.15770698 19.39236801
|
||
27.36098158
|
||
|
||
8 Au 1.16840569 3.02268840 4.05907930 7.56618734 8.14698757
|
||
9.78061842 11.72263962 13.10289757
|
||
|
||
E(LUMO) : 0.24381366 au (symmetry 7)
|
||
- E(HOMO) : -0.65013040 au (symmetry 1)
|
||
------------------------------------------
|
||
gap : 0.89394407 au
|
||
|
||
--- Writing SIRIFC interface file
|
||
|
||
CPU and wall time for SCF : 0.533 0.291
|
||
|
||
|
||
.-----------------------------------.
|
||
| --- Final results from SIRIUS --- |
|
||
`-----------------------------------'
|
||
|
||
|
||
@ Spin multiplicity: 1
|
||
@ Spatial symmetry: 1 ( irrep Ag in D2h )
|
||
@ Total charge of molecule: 0
|
||
|
||
@ Final HF energy: -108.850735010839
|
||
@ Nuclear repulsion: 28.823529411765
|
||
@ Electronic energy: -137.674264422603
|
||
|
||
@ Final gradient norm: 0.000000774279
|
||
|
||
|
||
Date and time (Linux) : Fri Jan 24 18:36:38 2020
|
||
Host name : nazare051.cluster
|
||
|
||
|
||
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
|
||
|
||
File label for MO orbitals: 24Jan20 FOCKDIIS
|
||
|
||
(Only coefficients > 0.0100 are printed.)
|
||
|
||
Molecular orbitals for symmetry species 1 (Ag )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :s 0.7085 -0.0175 0.0040 0.0933 -0.0120 0.0000 -0.1395
|
||
2 N :s 0.0126 0.7053 0.2082 0.1286 0.0051 0.0000 -0.8827
|
||
3 N :s -0.0001 -0.0024 -0.0247 -0.8373 0.5305 0.0000 2.3069
|
||
4 N :s -0.0037 -0.1455 0.0761 -0.1471 0.2703 -0.0000 -0.3285
|
||
5 N :s -0.0041 -0.1596 0.2257 3.1104 -0.5913 -0.0000 -3.0105
|
||
6 N :pz -0.0101 -0.4784 0.7365 -0.1954 -0.1491 0.0000 0.1729
|
||
7 N :pz 0.0030 0.0102 -0.0027 0.2440 0.3582 0.0000 -0.0167
|
||
8 N :pz 0.0052 0.1820 -0.1536 -1.0202 -1.8065 0.0000 -0.7562
|
||
9 N :pz 0.0024 0.1062 -0.0834 0.1501 2.2074 0.0000 1.8818
|
||
10 N :dxx -0.0007 -0.0013 0.0016 -0.0312 0.0085 -0.0801 0.0630
|
||
11 N :dyy -0.0007 -0.0013 0.0016 -0.0312 0.0085 0.0801 0.0630
|
||
12 N :dzz -0.0002 0.0093 -0.0068 -0.0270 -0.0022 0.0000 -0.0053
|
||
13 N :dxx -0.0007 -0.0077 0.0055 -0.0542 0.0121 0.3506 0.1142
|
||
14 N :dyy -0.0007 -0.0077 0.0055 -0.0542 0.0121 -0.3506 0.1142
|
||
15 N :dzz 0.0007 0.0081 -0.0081 -0.0837 0.1078 -0.0000 0.3650
|
||
16 N :dxx -0.0001 -0.0011 -0.0099 -0.5833 0.2739 -0.3155 1.2664
|
||
17 N :dyy -0.0001 -0.0011 -0.0099 -0.5833 0.2739 0.3155 1.2664
|
||
18 N :dzz 0.0000 0.0040 -0.0127 -0.5904 -0.1364 0.0000 -0.1817
|
||
19 N :fxxz 0.0001 0.0003 -0.0012 0.0077 0.0142 0.0024 0.0061
|
||
20 N :fyyz 0.0001 0.0003 -0.0012 0.0077 0.0142 -0.0024 0.0061
|
||
21 N :fzzz -0.0002 -0.0023 0.0015 0.0055 0.0102 -0.0000 0.0080
|
||
22 N :fxxz -0.0001 -0.0058 0.0052 0.1125 0.1826 -0.0013 0.0344
|
||
23 N :fyyz -0.0001 -0.0058 0.0052 0.1125 0.1826 0.0013 0.0344
|
||
24 N :fzzz -0.0002 -0.0073 0.0061 0.1059 0.2620 -0.0000 0.2669
|
||
25 N :g500 -0.0000 0.0003 -0.0003 -0.0096 0.0053 -0.0336 0.0243
|
||
26 N :g500 -0.0001 0.0007 -0.0006 -0.0192 0.0106 -0.0000 0.0487
|
||
27 N :g500 -0.0002 0.0007 -0.0001 -0.0167 0.0012 -0.0355 0.0188
|
||
28 N :g500 -0.0000 0.0003 -0.0003 -0.0096 0.0053 0.0336 0.0243
|
||
29 N :g500 -0.0002 0.0007 -0.0001 -0.0167 0.0012 0.0355 0.0188
|
||
30 N :g500 -0.0001 0.0009 -0.0008 -0.0052 -0.0080 0.0000 -0.0233
|
||
|
||
Orbital 8 9 10 11 12 13
|
||
1 N :s 0.1897 0.0562 -0.0000 0.2003 0.3700 -0.0000
|
||
2 N :s 1.0820 0.2635 -0.0000 0.5024 0.8889 -0.0000
|
||
3 N :s -0.8871 0.8590 -0.0000 -5.3284 -3.0768 -0.0000
|
||
4 N :s 2.7589 5.1304 0.0000 5.3632 6.7707 0.0000
|
||
5 N :s 2.0119 -0.9800 0.0000 2.2274 2.0237 0.0000
|
||
6 N :pz 0.5030 -0.3752 0.0000 0.0752 -0.3591 0.0000
|
||
7 N :pz 0.2973 -4.5065 -0.0000 -0.8058 0.1051 0.0000
|
||
8 N :pz -1.7814 17.2328 0.0000 4.6935 -1.5712 -0.0000
|
||
9 N :pz 1.2196 0.7584 -0.0000 -1.5123 0.7246 0.0000
|
||
10 N :dxx -0.0463 -0.0036 0.1491 -0.0967 -0.1342 0.1205
|
||
11 N :dyy -0.0463 -0.0036 -0.1491 -0.0967 -0.1342 -0.1205
|
||
12 N :dzz -0.0862 -0.0990 -0.0000 -0.0353 -0.1786 -0.0000
|
||
13 N :dxx -0.1004 -0.1062 -0.9844 -0.2351 -0.3241 -0.8583
|
||
14 N :dyy -0.1004 -0.1062 0.9844 -0.2351 -0.3241 0.8583
|
||
15 N :dzz 0.0904 0.7389 0.0000 -0.8907 0.0949 0.0000
|
||
16 N :dxx -0.5183 0.6568 0.2397 -1.2828 -0.8522 0.1525
|
||
17 N :dyy -0.5183 0.6568 -0.2397 -1.2828 -0.8522 -0.1525
|
||
18 N :dzz -1.8546 -2.9649 -0.0000 0.0361 -1.8273 -0.0000
|
||
19 N :fxxz 0.0171 -0.0809 -0.0152 -0.0437 0.0282 0.0342
|
||
20 N :fyyz 0.0171 -0.0809 0.0152 -0.0437 0.0282 -0.0342
|
||
21 N :fzzz 0.0158 -0.0533 0.0000 -0.0327 0.0326 0.0000
|
||
22 N :fxxz 0.1943 -1.8191 0.1848 -0.5099 0.2509 -0.2946
|
||
23 N :fyyz 0.1943 -1.8191 -0.1848 -0.5099 0.2509 0.2946
|
||
24 N :fzzz 0.3739 -1.4250 -0.0000 -1.0756 0.5947 0.0000
|
||
25 N :g500 -0.0113 0.0080 0.0735 -0.0480 -0.0363 0.0554
|
||
26 N :g500 -0.0226 0.0160 0.0000 -0.0960 -0.0726 0.0000
|
||
27 N :g500 -0.0401 -0.0390 0.0794 -0.0372 -0.1024 0.0533
|
||
28 N :g500 -0.0113 0.0080 -0.0735 -0.0480 -0.0363 -0.0554
|
||
29 N :g500 -0.0401 -0.0390 -0.0794 -0.0372 -0.1024 -0.0533
|
||
30 N :g500 -0.0441 -0.1143 -0.0000 0.0445 -0.0966 -0.0000
|
||
|
||
Molecular orbitals for symmetry species 2 (B3u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :px 0.6823 -0.2557 0.0601 0.6865 -0.0000 0.1654 -0.6703
|
||
2 N :px -0.0151 0.6942 0.6120 2.0247 0.0000 0.4505 1.9970
|
||
3 N :px -0.0553 -3.0329 -3.0043 -8.2815 0.0000 -2.5049 -8.6232
|
||
4 N :px -0.0769 1.0720 0.4245 0.6952 0.0000 0.1982 0.7496
|
||
5 N :dxz -0.0104 0.0058 -0.1655 0.0538 0.0000 -0.2833 0.0352
|
||
6 N :dxz -0.0359 0.0162 0.7880 -0.3805 -0.0000 2.3682 -0.2209
|
||
7 N :dxz -0.0243 0.0076 -1.0032 0.2993 0.0000 -0.9476 0.2163
|
||
8 N :fxxx 0.0001 0.0190 0.0145 0.0496 0.0145 0.0137 0.0706
|
||
9 N :fxyy 0.0001 0.0190 0.0145 0.0496 -0.0436 0.0137 0.0706
|
||
10 N :fxzz 0.0041 0.0184 0.0061 0.0622 -0.0000 -0.0244 0.0898
|
||
11 N :fxxx -0.0007 0.3330 0.2767 0.9562 -0.1300 0.2223 1.3069
|
||
12 N :fxyy -0.0007 0.3330 0.2767 0.9562 0.3900 0.2223 1.3069
|
||
13 N :fxzz 0.0046 0.3300 0.3653 0.9365 -0.0000 0.5417 1.0732
|
||
14 N :g500 0.0007 0.0013 -0.0636 0.0312 -0.0017 -0.1346 0.0131
|
||
15 N :g500 0.0007 0.0013 -0.0636 0.0312 0.0051 -0.1346 0.0131
|
||
16 N :g500 -0.0004 0.0010 -0.0847 0.0356 0.0000 -0.2002 0.0254
|
||
|
||
Orbital 8 9 10 11
|
||
1 N :px 0.2864 -0.0000 0.2023 2.1875
|
||
2 N :px 0.8670 0.0000 -0.2948 -0.8918
|
||
3 N :px -0.7828 0.0000 2.1958 -1.9462
|
||
4 N :px -0.0888 0.0000 -0.2196 -0.4557
|
||
5 N :dxz 0.0602 0.0000 1.5431 -0.3465
|
||
6 N :dxz -0.4420 0.0000 -6.7489 2.8169
|
||
7 N :dxz 0.7314 0.0000 0.8549 -0.5423
|
||
8 N :fxxx -0.0073 0.0227 0.0109 0.0085
|
||
9 N :fxyy -0.0073 -0.0681 0.0109 0.0085
|
||
10 N :fxzz 0.0809 -0.0000 0.0050 -0.5053
|
||
11 N :fxxx 0.3030 -0.0297 -0.2644 0.0159
|
||
12 N :fxyy 0.3030 0.0891 -0.2644 0.0159
|
||
13 N :fxzz -0.7869 -0.0000 -0.5241 0.6996
|
||
14 N :g500 0.0142 -0.1218 0.5408 -0.2401
|
||
15 N :g500 0.0142 0.3654 0.5408 -0.2401
|
||
16 N :g500 0.0595 -0.0000 0.8876 -0.4247
|
||
|
||
Molecular orbitals for symmetry species 3 (B2u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :py 0.6823 -0.2557 0.0601 0.6865 -0.0000 0.1654 -0.6703
|
||
2 N :py -0.0151 0.6942 0.6120 2.0247 0.0000 0.4505 1.9970
|
||
3 N :py -0.0553 -3.0329 -3.0043 -8.2815 0.0000 -2.5049 -8.6232
|
||
4 N :py -0.0769 1.0720 0.4245 0.6952 0.0000 0.1982 0.7496
|
||
5 N :dyz -0.0104 0.0058 -0.1655 0.0538 -0.0000 -0.2833 0.0352
|
||
6 N :dyz -0.0359 0.0162 0.7880 -0.3805 0.0000 2.3682 -0.2209
|
||
7 N :dyz -0.0243 0.0076 -1.0032 0.2993 -0.0000 -0.9476 0.2163
|
||
8 N :fxxy 0.0001 0.0190 0.0145 0.0496 -0.0436 0.0137 0.0706
|
||
9 N :fyyy 0.0001 0.0190 0.0145 0.0496 0.0145 0.0137 0.0706
|
||
10 N :fyzz 0.0041 0.0184 0.0061 0.0622 -0.0000 -0.0244 0.0898
|
||
11 N :fxxy -0.0007 0.3330 0.2767 0.9562 0.3900 0.2223 1.3069
|
||
12 N :fyyy -0.0007 0.3330 0.2767 0.9562 -0.1300 0.2223 1.3069
|
||
13 N :fyzz 0.0046 0.3300 0.3653 0.9365 -0.0000 0.5417 1.0732
|
||
14 N :g500 0.0007 0.0013 -0.0636 0.0312 0.0051 -0.1346 0.0131
|
||
15 N :g500 0.0007 0.0013 -0.0636 0.0312 -0.0017 -0.1346 0.0131
|
||
16 N :g500 -0.0004 0.0010 -0.0847 0.0356 -0.0000 -0.2002 0.0254
|
||
|
||
Orbital 8 9 10 11
|
||
1 N :py 0.2864 -0.0000 0.2023 2.1875
|
||
2 N :py 0.8670 0.0000 -0.2948 -0.8918
|
||
3 N :py -0.7828 0.0000 2.1958 -1.9462
|
||
4 N :py -0.0888 0.0000 -0.2196 -0.4557
|
||
5 N :dyz 0.0602 0.0000 1.5431 -0.3465
|
||
6 N :dyz -0.4420 -0.0000 -6.7489 2.8169
|
||
7 N :dyz 0.7314 0.0000 0.8549 -0.5423
|
||
8 N :fxxy -0.0073 -0.0681 0.0109 0.0085
|
||
9 N :fyyy -0.0073 0.0227 0.0109 0.0085
|
||
10 N :fyzz 0.0809 0.0000 0.0050 -0.5053
|
||
11 N :fxxy 0.3030 0.0891 -0.2644 0.0159
|
||
12 N :fyyy 0.3030 -0.0297 -0.2644 0.0159
|
||
13 N :fyzz -0.7869 -0.0000 -0.5241 0.6996
|
||
14 N :g500 0.0142 0.3654 0.5408 -0.2401
|
||
15 N :g500 0.0142 -0.1218 0.5408 -0.2401
|
||
16 N :g500 0.0595 0.0000 0.8876 -0.4247
|
||
|
||
Molecular orbitals for symmetry species 4 (B1g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :dxy 0.1602 -0.2982 -0.2410 0.0000 1.0022 1.9458 1.5072
|
||
2 N :dxy -0.7013 1.9688 1.7165 -0.0000 -4.2773 -7.5613 -5.6604
|
||
3 N :dxy 0.6309 -0.4793 -0.3050 0.0000 0.3684 0.5350 0.3750
|
||
4 N :fxyz -0.0049 0.0305 -0.0683 0.0000 -0.3641 0.5706 -0.4788
|
||
5 N :fxyz 0.0026 -0.3695 0.5892 -0.0000 0.1413 -0.3469 0.2387
|
||
6 N :g500 0.0671 -0.1471 -0.1109 -0.1923 0.3818 0.7520 0.6660
|
||
7 N :g500 0.0671 -0.1471 -0.1109 0.1923 0.3818 0.7520 0.6660
|
||
8 N :g500 0.0709 -0.1588 -0.1067 0.0000 0.7073 0.8686 0.2232
|
||
|
||
Orbital 8
|
||
1 N :dxy -1.9282
|
||
2 N :dxy 12.4710
|
||
3 N :dxy -0.6231
|
||
4 N :fxyz -0.0687
|
||
5 N :fxyz 0.0504
|
||
6 N :g500 -1.4054
|
||
7 N :g500 -1.4054
|
||
8 N :g500 -1.3654
|
||
|
||
Molecular orbitals for symmetry species 5 (B1u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :s 0.7094 -0.0030 0.0207 -0.0948 -0.0286 -0.0000 -0.1405
|
||
2 N :s 0.0098 0.5883 0.2921 -0.2533 0.2396 -0.0000 -0.6742
|
||
3 N :s 0.0010 0.0051 0.2225 1.6362 -0.5990 -0.0000 3.0047
|
||
4 N :s -0.0002 0.0448 9.4033 7.9136 -23.2146 -0.0000 15.0563
|
||
5 N :s -0.0044 -0.0035 14.0685 -38.1142 -14.9194 -0.0000 -28.1297
|
||
6 N :pz -0.0073 0.3715 0.1008 0.1162 0.0527 0.0000 -0.6110
|
||
7 N :pz 0.0039 0.0010 0.6345 0.4972 -1.4815 -0.0000 1.3444
|
||
8 N :pz -0.0011 -0.0698 -9.5184 -4.7545 22.7399 0.0000 -15.1236
|
||
9 N :pz 0.0019 -0.0051 -5.4920 8.9985 5.3839 0.0000 5.5758
|
||
10 N :dxx -0.0007 0.0019 -0.0048 0.0396 0.0153 0.0715 0.0663
|
||
11 N :dyy -0.0007 0.0019 -0.0048 0.0396 0.0153 -0.0715 0.0663
|
||
12 N :dzz -0.0003 0.0007 -0.0258 0.0130 0.0482 0.0000 -0.0161
|
||
13 N :dxx -0.0002 0.0012 -0.0469 0.0571 0.1198 -0.3147 0.0757
|
||
14 N :dyy -0.0002 0.0012 -0.0469 0.0571 0.1198 0.3147 0.0757
|
||
15 N :dzz -0.0003 0.0015 0.5384 0.5223 -1.2921 -0.0000 1.3054
|
||
16 N :dxx 0.0002 0.0106 0.0629 1.9644 -0.2603 0.7104 2.9390
|
||
17 N :dyy 0.0002 0.0106 0.0629 1.9644 -0.2603 -0.7104 2.9390
|
||
18 N :dzz 0.0006 0.0078 1.5802 2.2478 -4.0533 -0.0000 3.9253
|
||
19 N :fxxz -0.0000 0.0006 0.0168 0.0129 -0.0389 0.0050 0.0374
|
||
20 N :fyyz -0.0000 0.0006 0.0168 0.0129 -0.0389 -0.0050 0.0374
|
||
21 N :fzzz -0.0001 0.0000 -0.0161 -0.0132 0.0376 0.0000 -0.0343
|
||
22 N :fxxz 0.0004 0.0052 0.4825 0.3190 -1.1355 -0.1004 0.9250
|
||
23 N :fyyz 0.0004 0.0052 0.4825 0.3190 -1.1355 0.1004 0.9250
|
||
24 N :fzzz 0.0003 0.0043 0.3261 0.2544 -0.7600 -0.0000 0.7020
|
||
25 N :g500 -0.0001 0.0003 -0.0017 0.0153 0.0040 0.0283 0.0252
|
||
26 N :g500 -0.0002 0.0006 -0.0033 0.0306 0.0079 0.0000 0.0504
|
||
27 N :g500 -0.0001 0.0003 -0.0188 0.0110 0.0399 0.0434 0.0019
|
||
28 N :g500 -0.0001 0.0003 -0.0017 0.0153 0.0040 -0.0283 0.0252
|
||
29 N :g500 -0.0001 0.0003 -0.0188 0.0110 0.0399 -0.0434 0.0019
|
||
30 N :g500 -0.0000 0.0002 -0.0071 0.0001 0.0134 0.0000 -0.0081
|
||
|
||
Orbital 8 9 10 11 12
|
||
1 N :s -0.1883 -0.0802 0.0000 -0.3383 -0.0234
|
||
2 N :s -1.3161 -0.2682 0.0000 -0.5883 -0.1486
|
||
3 N :s 1.7443 4.4628 0.0000 7.5603 2.4965
|
||
4 N :s -27.5919 40.0070 0.0000 -25.4915 -2.7442
|
||
5 N :s -26.7627 -5.6174 -0.0000 -27.1860 5.1013
|
||
6 N :pz 0.5233 0.9850 -0.0000 -0.4866 -0.0717
|
||
7 N :pz -1.2914 4.3381 0.0000 0.1021 0.3576
|
||
8 N :pz 24.7187 -49.1695 -0.0000 11.0221 -4.5568
|
||
9 N :pz 6.9191 -0.7567 -0.0000 6.0726 -1.2274
|
||
10 N :dxx 0.0551 0.0431 -0.1018 0.1814 -0.0130
|
||
11 N :dyy 0.0551 0.0431 0.1018 0.1814 -0.0130
|
||
12 N :dzz 0.1022 -0.0744 -0.0000 0.1196 0.0773
|
||
13 N :dxx 0.2333 -0.0950 0.7076 0.5835 0.2819
|
||
14 N :dyy 0.2333 -0.0950 -0.7076 0.5835 0.2819
|
||
15 N :dzz -0.9337 3.4792 0.0000 0.5824 0.1491
|
||
16 N :dxx 1.4712 2.5771 -0.6967 3.0247 -0.2362
|
||
17 N :dyy 1.4712 2.5771 0.6967 3.0247 -0.2362
|
||
18 N :dzz -2.7691 7.5235 0.0000 0.3725 0.5499
|
||
19 N :fxxz -0.0329 0.1062 -0.0159 0.0004 -0.0014
|
||
20 N :fyyz -0.0329 0.1062 0.0159 0.0004 -0.0014
|
||
21 N :fzzz 0.0312 -0.0953 -0.0000 0.0100 0.0401
|
||
22 N :fxxz -1.0472 3.0224 0.5766 -0.0122 1.2863
|
||
23 N :fyyz -1.0472 3.0224 -0.5766 -0.0122 1.2863
|
||
24 N :fzzz -0.6689 2.1695 0.0000 0.1409 0.2344
|
||
25 N :g500 0.0249 0.0200 -0.0484 0.0726 -0.0040
|
||
26 N :g500 0.0498 0.0399 -0.0000 0.1451 -0.0080
|
||
27 N :g500 0.0677 -0.0528 -0.1084 0.1026 -0.0042
|
||
28 N :g500 0.0249 0.0200 0.0484 0.0726 -0.0040
|
||
29 N :g500 0.0677 -0.0528 0.1084 0.1026 -0.0042
|
||
30 N :g500 0.0209 -0.0239 -0.0000 0.0257 0.0510
|
||
|
||
Molecular orbitals for symmetry species 6 (B2g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :px 0.4757 -0.5915 -0.5688 -0.5664 0.4977 -0.0000 0.5868
|
||
2 N :px 0.2391 0.7995 0.1930 -4.4424 -1.5474 -0.0000 -3.7804
|
||
3 N :px -0.8092 -2.8452 -5.7375 23.4476 0.2577 0.0000 21.2337
|
||
4 N :px 1.3978 2.7149 -2.2922 -0.3458 -1.9008 -0.0000 -0.4474
|
||
5 N :dxz -0.0012 -0.0337 0.0514 0.0317 0.0944 0.0000 -0.0260
|
||
6 N :dxz 0.0388 0.0892 0.2716 -0.9451 0.0951 -0.0000 -0.5535
|
||
7 N :dxz -0.1659 -0.6851 4.1512 -4.1228 2.9736 -0.0000 -3.3087
|
||
8 N :fxxx 0.0070 0.0203 -0.0009 -0.0970 -0.0473 0.0174 -0.1033
|
||
9 N :fxyy 0.0070 0.0203 -0.0009 -0.0970 -0.0473 -0.0523 -0.1033
|
||
10 N :fxzz 0.0041 0.0148 -0.0347 0.0056 -0.0859 0.0000 -0.0388
|
||
11 N :fxxx 0.1065 0.3398 0.1876 -2.0650 -0.5139 -0.1944 -2.2681
|
||
12 N :fxyy 0.1065 0.3398 0.1876 -2.0650 -0.5139 0.5831 -2.2681
|
||
13 N :fxzz 0.1320 0.4333 -0.4100 -1.4102 -1.6832 -0.0000 -1.2351
|
||
14 N :g500 -0.0039 -0.0163 0.0239 0.0310 0.0656 0.0045 -0.0053
|
||
15 N :g500 -0.0039 -0.0163 0.0239 0.0310 0.0656 -0.0136 -0.0053
|
||
16 N :g500 -0.0050 -0.0185 0.0780 -0.0595 0.1404 0.0000 -0.0827
|
||
|
||
Orbital 8 9 10
|
||
1 N :px -0.6402 -1.9582 0.0000
|
||
2 N :px -1.6138 -0.7913 -0.0000
|
||
3 N :px -0.1396 1.1491 0.0000
|
||
4 N :px -0.9519 -0.0900 -0.0000
|
||
5 N :dxz 0.3570 -0.1289 -0.0000
|
||
6 N :dxz 1.0009 2.4403 0.0000
|
||
7 N :dxz 2.3462 1.1726 -0.0000
|
||
8 N :fxxx -0.0427 0.0085 0.0774
|
||
9 N :fxyy -0.0427 0.0085 -0.2323
|
||
10 N :fxzz -0.0906 -0.2757 0.0000
|
||
11 N :fxxx -0.3952 -0.2741 -0.1111
|
||
12 N :fxyy -0.3952 -0.2741 0.3334
|
||
13 N :fxzz -1.7718 -1.1339 -0.0000
|
||
14 N :g500 0.1952 -0.2589 0.1785
|
||
15 N :g500 0.1952 -0.2589 -0.5354
|
||
16 N :g500 0.2797 0.2964 -0.0000
|
||
|
||
Molecular orbitals for symmetry species 7 (B3g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :py 0.4757 -0.5915 -0.5688 -0.5664 0.4977 0.0000 0.5868
|
||
2 N :py 0.2391 0.7995 0.1930 -4.4424 -1.5474 -0.0000 -3.7804
|
||
3 N :py -0.8092 -2.8452 -5.7375 23.4476 0.2577 0.0000 21.2337
|
||
4 N :py 1.3978 2.7149 -2.2922 -0.3458 -1.9008 0.0000 -0.4474
|
||
5 N :dyz -0.0012 -0.0337 0.0514 0.0317 0.0944 0.0000 -0.0260
|
||
6 N :dyz 0.0388 0.0892 0.2716 -0.9451 0.0951 -0.0000 -0.5535
|
||
7 N :dyz -0.1659 -0.6851 4.1512 -4.1228 2.9736 -0.0000 -3.3087
|
||
8 N :fxxy 0.0070 0.0203 -0.0009 -0.0970 -0.0473 -0.0523 -0.1033
|
||
9 N :fyyy 0.0070 0.0203 -0.0009 -0.0970 -0.0473 0.0174 -0.1033
|
||
10 N :fyzz 0.0041 0.0148 -0.0347 0.0056 -0.0859 0.0000 -0.0388
|
||
11 N :fxxy 0.1065 0.3398 0.1876 -2.0650 -0.5139 0.5831 -2.2681
|
||
12 N :fyyy 0.1065 0.3398 0.1876 -2.0650 -0.5139 -0.1944 -2.2681
|
||
13 N :fyzz 0.1320 0.4333 -0.4100 -1.4102 -1.6832 -0.0000 -1.2351
|
||
14 N :g500 -0.0039 -0.0163 0.0239 0.0310 0.0656 -0.0136 -0.0053
|
||
15 N :g500 -0.0039 -0.0163 0.0239 0.0310 0.0656 0.0045 -0.0053
|
||
16 N :g500 -0.0050 -0.0185 0.0780 -0.0595 0.1404 0.0000 -0.0827
|
||
|
||
Orbital 8 9 10
|
||
1 N :py -0.6402 -1.9582 0.0000
|
||
2 N :py -1.6138 -0.7913 -0.0000
|
||
3 N :py -0.1396 1.1491 0.0000
|
||
4 N :py -0.9519 -0.0900 -0.0000
|
||
5 N :dyz 0.3570 -0.1289 -0.0000
|
||
6 N :dyz 1.0009 2.4403 -0.0000
|
||
7 N :dyz 2.3462 1.1726 -0.0000
|
||
8 N :fxxy -0.0427 0.0085 -0.2323
|
||
9 N :fyyy -0.0427 0.0085 0.0774
|
||
10 N :fyzz -0.0906 -0.2757 0.0000
|
||
11 N :fxxy -0.3952 -0.2741 0.3334
|
||
12 N :fyyy -0.3952 -0.2741 -0.1111
|
||
13 N :fyzz -1.7718 -1.1339 -0.0000
|
||
14 N :g500 0.1952 -0.2589 -0.5354
|
||
15 N :g500 0.1952 -0.2589 0.1785
|
||
16 N :g500 0.2797 0.2964 -0.0000
|
||
|
||
Molecular orbitals for symmetry species 8 (Au )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :dxy 0.1431 -0.2037 0.0292 0.0000 -0.7778 0.5555 -0.7338
|
||
2 N :dxy -0.6295 1.4152 -1.0791 -0.0000 2.4423 0.9327 3.9059
|
||
3 N :dxy 1.4209 -1.3933 -0.5580 0.0000 -0.9802 -0.1089 -0.4612
|
||
4 N :fxyz 0.0100 -0.0317 -0.0517 -0.0000 -0.2279 -0.2333 1.0514
|
||
5 N :fxyz -0.2008 1.1532 1.5319 -0.0000 1.3322 0.5618 0.5174
|
||
6 N :g500 0.0567 -0.0968 -0.0022 0.2185 -0.2405 -0.1971 -0.4323
|
||
7 N :g500 0.0567 -0.0968 -0.0022 -0.2185 -0.2405 -0.1971 -0.4323
|
||
8 N :g500 0.0867 -0.2168 -0.0809 0.0000 -1.0138 -0.3009 -1.1855
|
||
|
||
Orbital 8
|
||
1 N :dxy -3.9372
|
||
2 N :dxy 19.8259
|
||
3 N :dxy -1.0096
|
||
4 N :fxyz -0.1232
|
||
5 N :fxyz -1.1098
|
||
6 N :g500 -2.0658
|
||
7 N :g500 -2.0658
|
||
8 N :g500 -1.6306
|
||
|
||
Total CPU time used in SIRIUS : 0.59 seconds
|
||
Total wall time used in SIRIUS : 0.31 seconds
|
||
|
||
|
||
Date and time (Linux) : Fri Jan 24 18:36:38 2020
|
||
Host name : nazare051.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 : 167
|
||
Number of t2 amplitudes : 59442
|
||
Total number of amplitudes in ccsd : 59609
|
||
|
||
Iter. 1: Coupled cluster MP2 energy : -109.2888833512198943
|
||
Iter. 1: Coupled cluster CC2 energy : -109.2887657045503289
|
||
Iter. 2: Coupled cluster CC2 energy : -109.2917594289960590
|
||
Iter. 3: Coupled cluster CC2 energy : -109.2921359352882575
|
||
Iter. 4: Coupled cluster CC2 energy : -109.2920835568281746
|
||
Iter. 5: Coupled cluster CC2 energy : -109.2920809954608927
|
||
Iter. 6: Coupled cluster CC2 energy : -109.2920827269522590
|
||
Iter. 7: Coupled cluster CC2 energy : -109.2920826385969235
|
||
Iter. 8: Coupled cluster CC2 energy : -109.2920825877507411
|
||
Iter. 9: Coupled cluster CC2 energy : -109.2920825910312885
|
||
|
||
CC2 energy converged to within 0.10D-07 is -109.292082591031
|
||
Final 2-norm of the CC vector function: 3.88740586D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -108.8507350108
|
||
|
||
Total MP2 energy: -109.2888833512
|
||
|
||
Total CC2 energy: -109.2920825910
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 59609
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 55
|
||
Start vector guessed from diagonal
|
||
... selected element no.140
|
||
Start vector guessed from diagonal
|
||
... selected element no. 56
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6165794323 16.7779798286
|
||
2 0.6792211201 18.4825468625
|
||
3 0.7154294363 19.4678252656
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.675503158719451
|
||
@@ 1 2 -108.612861470935215
|
||
@@ 1 3 -108.576653154756187
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.7780 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.2957 %
|
||
|
||
Double Excitation Contribution : 4.7043 %
|
||
|
||
||T1||/||T2|| : 4.5008
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 55 | | 0.954751 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.053531 |
|
||
| 1 6 5 2 | 1 1 2 1 | 144 85 | 39550 | 0.075573 |
|
||
| 1 6 5 2 | 1 2 2 1 | 144 86 | 39551 | -0.054551 |
|
||
| 1 7 5 3 | 1 1 2 1 | 144 101 | 39566 | 0.075573 |
|
||
| 1 7 5 3 | 1 2 2 1 | 144 102 | 39567 | -0.054551 |
|
||
| 1 1 5 5 | 1 1 2 2 | 144 144 | 39609 | -0.045706 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9664
|
||
|
||
Printed all single excitations greater than 0.195239
|
||
|
||
Printed all double excitations greater than 0.043379
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.4825 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0361 %
|
||
|
||
Double Excitation Contribution : 3.9639 %
|
||
|
||
||T1||/||T2|| : 4.9221
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 3 | 56 | | -0.435364 |
|
||
| 2 2 | 1 1 | 82 | | 0.199738 |
|
||
| 3 3 | 1 1 | 97 | | 0.199738 |
|
||
| 5 5 | 1 2 | 140 | | 0.813901 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 2 3 | 140 55 | 9785 | -0.056331 |
|
||
| 5 1 5 1 | 1 2 2 3 | 140 56 | 9786 | -0.041187 |
|
||
| 6 5 2 1 | 1 1 1 3 | 85 57 | 32796 | 0.057347 |
|
||
| 6 5 2 1 | 2 1 1 3 | 86 57 | 32881 | -0.042745 |
|
||
| 7 5 3 1 | 1 1 1 3 | 101 57 | 34276 | 0.057347 |
|
||
| 7 5 3 1 | 2 1 1 3 | 102 57 | 34377 | -0.042745 |
|
||
| 1 5 5 1 | 1 1 2 3 | 144 57 | 39522 | -0.045799 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9741
|
||
|
||
Printed all single excitations greater than 0.195996
|
||
|
||
Printed all double excitations greater than 0.039819
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.4678 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.3366 %
|
||
|
||
Double Excitation Contribution : 5.6634 %
|
||
|
||
||T1||/||T2|| : 4.0813
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 3 | 56 | | 0.824836 |
|
||
| 5 5 | 1 2 | 140 | | 0.482855 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.057889 |
|
||
| 6 5 2 1 | 1 1 1 3 | 85 57 | 32796 | 0.062910 |
|
||
| 7 5 3 1 | 1 1 1 3 | 101 57 | 34276 | 0.062910 |
|
||
| 1 6 5 2 | 2 1 2 1 | 145 85 | 39694 | 0.073355 |
|
||
| 1 6 5 2 | 2 2 2 1 | 145 86 | 39695 | -0.050146 |
|
||
| 1 7 5 3 | 2 1 2 1 | 145 101 | 39710 | 0.073355 |
|
||
| 1 7 5 3 | 2 2 2 1 | 145 102 | 39711 | -0.050146 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9698
|
||
|
||
Printed all single excitations greater than 0.194254
|
||
|
||
Printed all double excitations greater than 0.047596
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 119051
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 55
|
||
Start vector guessed from diagonal
|
||
... selected element no.140
|
||
Start vector guessed from diagonal
|
||
... selected element no. 56
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5678871304 15.4529948933
|
||
2 0.6515145418 17.7286125161
|
||
3 0.7090031095 19.2929560185
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.724195460627811
|
||
@@ 1 2 -108.640568049203608
|
||
@@ 1 3 -108.583079481537141
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.4530 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8411 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3881 % / 0.7707 %
|
||
|
||
||T1||/||T2|| : 9.2353
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 55 | | 0.941092 |
|
||
| 5 5 | 1 2 | 140 | | -0.251568 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 5 2 | 1 1 2 1 | 97 46 | (+) 18730 | -0.022044 |
|
||
| 7 1 5 3 | 1 1 2 1 | 97 54 | (+) 25066 | -0.022044 |
|
||
| 1 6 5 2 | 1 1 2 1 | 144 85 | (-) 39550 | -0.031616 |
|
||
| 1 6 5 2 | 1 2 2 1 | 144 86 | (-) 39551 | 0.023712 |
|
||
| 1 7 5 3 | 1 1 2 1 | 144 101 | (-) 39566 | -0.031616 |
|
||
| 1 7 5 3 | 1 2 2 1 | 144 102 | (-) 39567 | 0.023712 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9762
|
||
|
||
|
||
Printed all single excitations greater than 0.198838
|
||
|
||
|
||
Printed all double excitations greater than 0.021530
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.7286 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6392 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3888 % / 0.9719 %
|
||
|
||
||T1||/||T2|| : 8.5140
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 55 | | 0.200176 |
|
||
| 1 1 | 2 3 | 56 | | -0.577604 |
|
||
| 5 5 | 1 2 | 140 | | 0.770272 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 2 3 | 140 55 | (-) 9785 | 0.024951 |
|
||
| 6 5 2 1 | 1 1 1 3 | 85 57 | (-) 32796 | 0.027688 |
|
||
| 7 5 3 1 | 1 1 1 3 | 101 57 | (-) 34276 | 0.027688 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9845
|
||
|
||
|
||
Printed all single excitations greater than 0.198635
|
||
|
||
|
||
Printed all double excitations greater than 0.023330
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.2930 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8495 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6964 % / 1.4541 %
|
||
|
||
||T1||/||T2|| : 6.7454
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 3 | 56 | | 0.787490 |
|
||
| 5 5 | 1 2 | 140 | | 0.522184 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 3 | 85 57 | (-) 32796 | 0.034545 |
|
||
| 7 5 3 1 | 1 1 1 3 | 101 57 | (-) 34276 | 0.034545 |
|
||
| 1 6 5 2 | 2 1 2 1 | 145 85 | (-) 39694 | -0.034761 |
|
||
| 1 7 5 3 | 2 1 2 1 | 145 101 | (-) 39710 | -0.034761 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9474
|
||
|
||
|
||
Printed all single excitations greater than 0.197838
|
||
|
||
|
||
Printed all double excitations greater than 0.029329
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 54244
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 97
|
||
Start vector guessed from diagonal
|
||
... selected element no. 31
|
||
Start vector guessed from diagonal
|
||
... selected element no. 46
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5697649127 15.5040919491
|
||
2 0.6369467273 17.3322021191
|
||
3 0.7163798279 19.4936867369
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.722317678319797
|
||
@@ 2 2 -108.655135863683483
|
||
@@ 2 3 -108.575702763143283
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.5041 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.2133 %
|
||
|
||
Double Excitation Contribution : 4.7867 %
|
||
|
||
||T1||/||T2|| : 4.4600
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 2 | 97 | | 0.943489 |
|
||
| 6 5 | 2 2 | 98 | | -0.210766 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.097995 |
|
||
| 5 5 2 1 | 6 21 1 2 | 54 49 | 32070 | -0.058992 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.076786 |
|
||
| 5 5 2 1 | 22 21 1 2 | 70 49 | 32086 | -0.054708 |
|
||
| 2 5 5 1 | 13 21 2 2 | 112 49 | 32128 | -0.045448 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9791
|
||
|
||
Printed all single excitations greater than 0.195155
|
||
|
||
Printed all double excitations greater than 0.043757
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.3322 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5365 %
|
||
|
||
Double Excitation Contribution : 4.4635 %
|
||
|
||
||T1||/||T2|| : 4.6265
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 3 | 31 | | 0.968618 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 10 19 2 2 | 25 46 | 5065 | -0.069550 |
|
||
| 6 1 1 5 | 11 6 3 2 | 43 149 | 43459 | 0.070636 |
|
||
| 6 1 1 5 | 12 6 3 2 | 44 149 | 43460 | -0.052029 |
|
||
| 5 1 2 5 | 11 6 1 2 | 59 149 | 43475 | 0.071351 |
|
||
| 5 1 2 5 | 12 6 1 2 | 60 149 | 43476 | -0.051952 |
|
||
| 2 1 5 5 | 3 6 2 2 | 102 149 | 43518 | -0.044955 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9801
|
||
|
||
Printed all single excitations greater than 0.195486
|
||
|
||
Printed all double excitations greater than 0.042254
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.4937 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8324 %
|
||
|
||
Double Excitation Contribution : 3.1676 %
|
||
|
||
||T1||/||T2|| : 5.5290
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 46 | | 0.967749 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 9 15 3 3 | 39 69 | 7655 | 0.035906 |
|
||
| 1 1 2 1 | 21 14 1 3 | 66 68 | 7570 | -0.040547 |
|
||
| 6 1 5 1 | 13 14 1 3 | 93 68 | 7597 | -0.065650 |
|
||
| 6 1 5 1 | 12 14 2 3 | 108 68 | 7612 | -0.050432 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9728
|
||
|
||
Printed all single excitations greater than 0.196807
|
||
|
||
Printed all double excitations greater than 0.035596
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 108376
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 97
|
||
Start vector guessed from diagonal
|
||
... selected element no. 31
|
||
Start vector guessed from diagonal
|
||
... selected element no. 46
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4759180004 12.9503875612
|
||
2 0.6256791752 17.0255964291
|
||
3 0.7066246845 19.2282357822
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.816164590634955
|
||
@@ 2 2 -108.666403415812113
|
||
@@ 2 3 -108.585457906529399
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.9504 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9409 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2732 % / 0.7859 %
|
||
|
||
||T1||/||T2|| : 9.6653
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 2 | 97 | | 0.934653 |
|
||
| 6 5 | 2 2 | 98 | | -0.324190 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.023993 |
|
||
| 5 5 2 1 | 6 21 1 2 | 54 49 | (-) 32070 | 0.022069 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | 0.024045 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | -0.033964 |
|
||
| 5 5 2 1 | 22 21 1 2 | 70 49 | (-) 32086 | 0.024722 |
|
||
| 2 5 5 1 | 13 21 2 2 | 112 49 | (-) 32128 | 0.021692 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9912
|
||
|
||
|
||
Printed all single excitations greater than 0.198938
|
||
|
||
|
||
Printed all double excitations greater than 0.020583
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.0256 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5987 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4190 % / 0.9823 %
|
||
|
||
||T1||/||T2|| : 8.3881
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 3 | 31 | | 0.963613 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 5 5 | 2 5 2 2 | 98 144 | (+) 16114 | -0.027165 |
|
||
| 8 1 5 3 | 1 11 1 1 | 55 64 | (+) 23169 | -0.024081 |
|
||
| 6 1 1 5 | 11 6 3 2 | 43 149 | (-) 43459 | -0.035093 |
|
||
| 6 1 1 5 | 12 6 3 2 | 44 149 | (-) 43460 | 0.025193 |
|
||
| 5 1 2 5 | 11 6 1 2 | 59 149 | (-) 43475 | -0.034907 |
|
||
| 5 1 2 5 | 12 6 1 2 | 60 149 | (-) 43476 | 0.025477 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9662
|
||
|
||
|
||
Printed all single excitations greater than 0.198594
|
||
|
||
|
||
Printed all double excitations greater than 0.023676
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.2282 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9421 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3087 % / 0.7492 %
|
||
|
||
||T1||/||T2|| : 9.6709
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 46 | | 0.952172 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 5 1 | 13 14 1 3 | 93 68 | (-) 7597 | 0.024046 |
|
||
| 6 1 5 1 | 12 14 2 3 | 108 68 | (-) 7612 | 0.024485 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9528
|
||
|
||
|
||
Printed all single excitations greater than 0.198939
|
||
|
||
|
||
Printed all double excitations greater than 0.020571
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 54244
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 97
|
||
Start vector guessed from diagonal
|
||
... selected element no. 31
|
||
Start vector guessed from diagonal
|
||
... selected element no. 54
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5697649127 15.5040919491
|
||
2 0.6369467273 17.3322021191
|
||
3 0.7163798279 19.4936867369
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.722317678319811
|
||
@@ 3 2 -108.655135863683526
|
||
@@ 3 3 -108.575702763143269
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.5041 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.2133 %
|
||
|
||
Double Excitation Contribution : 4.7867 %
|
||
|
||
||T1||/||T2|| : 4.4600
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 2 | 97 | | 0.943489 |
|
||
| 7 5 | 2 2 | 98 | | -0.210766 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.076786 |
|
||
| 8 5 2 1 | 6 21 1 2 | 54 49 | 32070 | -0.054708 |
|
||
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.097995 |
|
||
| 5 5 3 1 | 14 21 1 2 | 70 49 | 32086 | -0.058992 |
|
||
| 3 5 5 1 | 13 21 2 2 | 112 49 | 32128 | -0.045448 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9791
|
||
|
||
Printed all single excitations greater than 0.195155
|
||
|
||
Printed all double excitations greater than 0.043757
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.3322 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5365 %
|
||
|
||
Double Excitation Contribution : 4.4635 %
|
||
|
||
||T1||/||T2|| : 4.6265
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 3 | 31 | | 0.968618 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 10 19 2 2 | 25 46 | 5065 | -0.069550 |
|
||
| 7 1 1 5 | 11 6 3 2 | 43 149 | 43459 | 0.071351 |
|
||
| 7 1 1 5 | 12 6 3 2 | 44 149 | 43460 | -0.051952 |
|
||
| 5 1 3 5 | 3 6 1 2 | 59 149 | 43475 | 0.070636 |
|
||
| 5 1 3 5 | 4 6 1 2 | 60 149 | 43476 | -0.052029 |
|
||
| 3 1 5 5 | 3 6 2 2 | 102 149 | 43518 | -0.044955 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9801
|
||
|
||
Printed all single excitations greater than 0.195486
|
||
|
||
Printed all double excitations greater than 0.042254
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.4937 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8324 %
|
||
|
||
Double Excitation Contribution : 3.1676 %
|
||
|
||
||T1||/||T2|| : 5.5290
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 54 | | 0.967749 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 27 3 3 | 31 81 | 8991 | 0.035906 |
|
||
| 1 1 3 1 | 5 26 1 3 | 58 80 | 8906 | -0.040547 |
|
||
| 7 1 5 1 | 5 26 1 3 | 85 80 | 8933 | -0.050432 |
|
||
| 7 1 5 1 | 4 26 2 3 | 100 80 | 8948 | -0.065650 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9728
|
||
|
||
Printed all single excitations greater than 0.196807
|
||
|
||
Printed all double excitations greater than 0.035596
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 108376
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 97
|
||
Start vector guessed from diagonal
|
||
... selected element no. 31
|
||
Start vector guessed from diagonal
|
||
... selected element no. 54
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4759180004 12.9503875612
|
||
2 0.6256791752 17.0255964291
|
||
3 0.7066246845 19.2282357822
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.816164590634955
|
||
@@ 3 2 -108.666403415812141
|
||
@@ 3 3 -108.585457906529385
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.9504 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9409 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2732 % / 0.7859 %
|
||
|
||
||T1||/||T2|| : 9.6653
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 2 | 97 | | 0.934653 |
|
||
| 7 5 | 2 2 | 98 | | -0.324190 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.033964 |
|
||
| 8 5 2 1 | 6 21 1 2 | 54 49 | (-) 32070 | 0.024722 |
|
||
| 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.023993 |
|
||
| 5 5 3 1 | 14 21 1 2 | 70 49 | (-) 32086 | 0.022069 |
|
||
| 3 5 5 1 | 13 21 2 2 | 112 49 | (-) 32128 | 0.021692 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | -0.024045 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9912
|
||
|
||
|
||
Printed all single excitations greater than 0.198938
|
||
|
||
|
||
Printed all double excitations greater than 0.020583
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.0256 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5987 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4190 % / 0.9823 %
|
||
|
||
||T1||/||T2|| : 8.3881
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 3 | 31 | | 0.963613 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 1 6 1 2 | 1 145 | (+) 16129 | -0.027165 |
|
||
| 8 2 5 1 | 1 10 1 3 | 55 40 | (+) 21489 | -0.024081 |
|
||
| 7 1 1 5 | 11 6 3 2 | 43 149 | (-) 43459 | -0.034907 |
|
||
| 7 1 1 5 | 12 6 3 2 | 44 149 | (-) 43460 | 0.025477 |
|
||
| 5 1 3 5 | 3 6 1 2 | 59 149 | (-) 43475 | -0.035093 |
|
||
| 5 1 3 5 | 4 6 1 2 | 60 149 | (-) 43476 | 0.025193 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9662
|
||
|
||
|
||
Printed all single excitations greater than 0.198594
|
||
|
||
|
||
Printed all double excitations greater than 0.023676
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.2282 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9421 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3087 % / 0.7492 %
|
||
|
||
||T1||/||T2|| : 9.6709
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 54 | | 0.952172 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 5 1 | 5 26 1 3 | 85 80 | (-) 8933 | 0.024485 |
|
||
| 7 1 5 1 | 4 26 2 3 | 100 80 | (-) 8948 | 0.024046 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9528
|
||
|
||
|
||
Printed all single excitations greater than 0.198939
|
||
|
||
|
||
Printed all double excitations greater than 0.020571
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 49540
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 40
|
||
Start vector guessed from diagonal
|
||
... selected element no. 25
|
||
Start vector guessed from diagonal
|
||
... selected element no. 17
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7548639071 20.5408918020
|
||
2 0.7594423798 20.6654783826
|
||
3 0.9892363113 26.9184893400
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.537218683945127
|
||
@@ 4 2 -108.532640211210577
|
||
@@ 4 3 -108.302846279777768
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.5409 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9983 %
|
||
|
||
Double Excitation Contribution : 3.0017 %
|
||
|
||
||T1||/||T2|| : 5.6846
|
||
|
||
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 | 40 | | 0.692931 |
|
||
| 3 2 | 1 1 | 25 | | 0.692931 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 6 5 1 3 | 30 59 | 16634 | -0.043242 |
|
||
| 2 1 3 1 | 6 5 1 3 | 45 59 | 16649 | -0.040928 |
|
||
| 4 2 1 2 | 7 14 2 1 | 15 95 | 19139 | -0.040928 |
|
||
| 3 2 2 2 | 6 14 1 1 | 30 95 | 19154 | -0.043242 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9836
|
||
|
||
Printed all single excitations greater than 0.196975
|
||
|
||
Printed all double excitations greater than 0.034651
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.6655 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1033 %
|
||
|
||
Double Excitation Contribution : 2.8967 %
|
||
|
||
||T1||/||T2|| : 5.7898
|
||
|
||
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 | 40 | | 0.693480 |
|
||
| 3 2 | 1 1 | 25 | | -0.693480 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 6 5 1 3 | 30 59 | 16634 | 0.038310 |
|
||
| 2 1 3 1 | 6 5 1 3 | 45 59 | 16649 | 0.038310 |
|
||
| 4 2 1 2 | 7 14 2 1 | 15 95 | 19139 | -0.038310 |
|
||
| 3 2 2 2 | 6 14 1 1 | 30 95 | 19154 | -0.038310 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9837
|
||
|
||
Printed all single excitations greater than 0.197082
|
||
|
||
Printed all double excitations greater than 0.034040
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.9185 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7687 %
|
||
|
||
Double Excitation Contribution : 4.2313 %
|
||
|
||
||T1||/||T2|| : 4.7574
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 3 | 17 | | 0.976636 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 1 5 1 | 5 12 2 2 | 67 39 | 15271 | -0.049500 |
|
||
| 8 1 1 5 | 5 10 3 2 | 21 153 | 48195 | 0.067392 |
|
||
| 8 1 1 5 | 6 10 3 2 | 22 153 | 48196 | -0.049580 |
|
||
| 8 1 1 5 | 8 11 1 2 | 8 154 | 48254 | -0.042292 |
|
||
| 7 1 2 5 | 13 10 1 2 | 37 153 | 48211 | 0.067392 |
|
||
| 7 1 2 5 | 14 10 1 2 | 38 153 | 48212 | -0.049580 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9859
|
||
|
||
Printed all single excitations greater than 0.195723
|
||
|
||
Printed all double excitations greater than 0.041140
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 99010
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 40
|
||
Start vector guessed from diagonal
|
||
... selected element no. 25
|
||
Start vector guessed from diagonal
|
||
... selected element no. 17
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7468584367 20.3230518723
|
||
2 0.7602939931 20.6886519592
|
||
3 0.9777899093 26.6070168983
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.545224154302304
|
||
@@ 4 2 -108.531788597914201
|
||
@@ 4 3 -108.314292681742018
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.3231 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0979 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2447 % / 0.6575 %
|
||
|
||
||T1||/||T2|| : 10.4808
|
||
|
||
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 | 40 | | 0.698958 |
|
||
| 3 2 | 1 1 | 25 | | 0.698958 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 2 2 1 | 3 1 1 2 | 48 16 | (-) 1728 | 0.006097 |
|
||
| 4 2 2 1 | 7 1 1 2 | 52 16 | (-) 1732 | 0.004654 |
|
||
| 1 2 3 1 | 20 1 1 2 | 73 16 | (+) 1753 | 0.004620 |
|
||
| 1 2 3 1 | 20 1 1 2 | 73 16 | (-) 1753 | -0.006540 |
|
||
| 1 2 3 1 | 21 1 1 2 | 74 16 | (-) 1754 | -0.005580 |
|
||
| 1 2 3 1 | 20 1 1 3 | 73 31 | (-) 3433 | -0.004725 |
|
||
| 7 2 5 1 | 1 1 2 2 | 97 16 | (+) 1777 | 0.004844 |
|
||
| 7 2 5 1 | 1 1 2 2 | 97 16 | (-) 1777 | -0.008276 |
|
||
| 7 2 5 1 | 2 1 2 2 | 98 16 | (-) 1778 | 0.006079 |
|
||
| 7 2 5 1 | 1 1 2 3 | 97 31 | (-) 3457 | -0.008914 |
|
||
| 7 2 5 1 | 2 1 2 3 | 98 31 | (-) 3458 | 0.005361 |
|
||
| 3 1 1 2 | 1 1 2 1 | 16 46 | (+) 5056 | 0.004620 |
|
||
| 3 1 1 2 | 1 1 2 1 | 16 46 | (-) 5056 | 0.006540 |
|
||
| 3 1 1 2 | 1 1 3 1 | 31 46 | (-) 5071 | 0.004725 |
|
||
| 3 1 1 2 | 1 2 2 1 | 16 47 | (-) 5168 | 0.005580 |
|
||
| 3 1 1 2 | 1 11 2 1 | 16 56 | (-) 6176 | 0.006097 |
|
||
| 3 1 1 2 | 1 15 2 1 | 16 60 | (-) 6624 | 0.004654 |
|
||
| 4 1 2 2 | 1 1 1 1 | 46 46 | (-) 5086 | -0.004090 |
|
||
| 4 1 2 2 | 3 9 1 1 | 48 54 | (-) 5984 | -0.006744 |
|
||
| 4 1 2 2 | 1 11 1 1 | 46 56 | (+) 6206 | -0.008261 |
|
||
| 4 1 2 2 | 1 11 1 1 | 46 56 | (-) 6206 | -0.006744 |
|
||
| 1 1 3 2 | 20 9 1 1 | 73 54 | (-) 6009 | 0.004090 |
|
||
| 7 1 5 2 | 1 9 2 1 | 97 54 | (+) 6033 | -0.007044 |
|
||
| 7 1 5 2 | 1 9 2 1 | 97 54 | (-) 6033 | 0.008889 |
|
||
| 3 6 1 5 | 1 1 2 2 | 16 97 | (+) 10768 | 0.004844 |
|
||
| 3 6 1 5 | 1 1 2 2 | 16 97 | (-) 10768 | 0.008276 |
|
||
| 3 6 1 5 | 1 1 3 2 | 31 97 | (-) 10783 | 0.008914 |
|
||
| 3 6 1 5 | 1 2 2 2 | 16 98 | (-) 10880 | -0.006079 |
|
||
| 3 6 1 5 | 1 2 3 2 | 31 98 | (-) 10895 | -0.005361 |
|
||
| 4 6 2 5 | 1 1 1 2 | 46 97 | (+) 10798 | -0.007044 |
|
||
| 4 6 2 5 | 1 1 1 2 | 46 97 | (-) 10798 | -0.008889 |
|
||
| 4 1 1 1 | 3 5 1 3 | 3 59 | (+) 16607 | -0.011000 |
|
||
| 4 1 1 1 | 3 5 1 3 | 3 59 | (-) 16607 | 0.015916 |
|
||
| 4 1 1 1 | 4 5 1 3 | 4 59 | (+) 16608 | -0.008842 |
|
||
| 4 1 1 1 | 4 5 1 3 | 4 59 | (-) 16608 | 0.009516 |
|
||
| 4 1 1 1 | 7 5 1 3 | 7 59 | (+) 16611 | 0.008523 |
|
||
| 4 1 1 1 | 7 5 1 3 | 7 59 | (-) 16611 | -0.009689 |
|
||
| 4 1 1 1 | 8 5 1 3 | 8 59 | (-) 16612 | 0.003851 |
|
||
| 4 1 1 1 | 2 6 3 3 | 18 60 | (+) 16692 | 0.010469 |
|
||
| 4 1 1 1 | 2 6 3 3 | 18 60 | (-) 16692 | -0.013560 |
|
||
| 4 1 1 1 | 3 6 3 3 | 19 60 | (+) 16693 | 0.005051 |
|
||
| 4 1 1 1 | 3 6 3 3 | 19 60 | (-) 16693 | -0.006104 |
|
||
| 4 1 1 1 | 4 6 3 3 | 20 60 | (+) 16694 | 0.006550 |
|
||
| 4 1 1 1 | 4 6 3 3 | 20 60 | (-) 16694 | -0.009386 |
|
||
| 4 1 1 1 | 6 6 3 3 | 22 60 | (+) 16696 | -0.004528 |
|
||
| 4 1 1 1 | 7 6 3 3 | 23 60 | (-) 16697 | 0.004922 |
|
||
| 3 1 2 1 | 6 5 1 3 | 30 59 | (-) 16634 | 0.017707 |
|
||
| 3 1 2 1 | 7 5 1 3 | 31 59 | (-) 16635 | -0.006457 |
|
||
| 3 1 2 1 | 8 5 1 3 | 32 59 | (-) 16636 | -0.009605 |
|
||
| 2 1 3 1 | 8 4 1 3 | 47 58 | (+) 16581 | 0.005274 |
|
||
| 2 1 3 1 | 10 4 1 3 | 49 58 | (+) 16583 | -0.007028 |
|
||
| 2 1 3 1 | 10 4 1 3 | 49 58 | (-) 16583 | 0.004895 |
|
||
| 2 1 3 1 | 6 5 1 3 | 45 59 | (-) 16649 | 0.016541 |
|
||
| 2 1 3 1 | 7 5 1 3 | 46 59 | (+) 16650 | 0.004764 |
|
||
| 2 1 3 1 | 7 5 1 3 | 46 59 | (-) 16650 | -0.004565 |
|
||
| 2 1 3 1 | 8 5 1 3 | 47 59 | (+) 16651 | 0.011192 |
|
||
| 2 1 3 1 | 8 5 1 3 | 47 59 | (-) 16651 | -0.010065 |
|
||
| 2 1 3 1 | 11 5 1 3 | 50 59 | (+) 16654 | -0.004001 |
|
||
| 4 2 1 2 | 7 14 2 1 | 15 95 | (-) 19139 | 0.016541 |
|
||
| 4 2 1 2 | 8 14 2 1 | 16 95 | (-) 19140 | -0.004565 |
|
||
| 4 2 1 2 | 1 14 3 1 | 17 95 | (-) 19141 | -0.010065 |
|
||
| 4 2 1 2 | 3 15 1 1 | 3 96 | (+) 19197 | 0.010469 |
|
||
| 4 2 1 2 | 3 15 1 1 | 3 96 | (-) 19197 | -0.013560 |
|
||
| 4 2 1 2 | 4 15 1 1 | 4 96 | (+) 19198 | 0.005051 |
|
||
| 4 2 1 2 | 4 15 1 1 | 4 96 | (-) 19198 | -0.006104 |
|
||
| 4 2 1 2 | 5 15 1 1 | 5 96 | (+) 19199 | 0.006550 |
|
||
| 4 2 1 2 | 5 15 1 1 | 5 96 | (-) 19199 | -0.009386 |
|
||
| 4 2 1 2 | 7 15 1 1 | 7 96 | (+) 19201 | -0.004528 |
|
||
| 4 2 1 2 | 8 15 1 1 | 8 96 | (-) 19202 | 0.004922 |
|
||
| 3 2 2 2 | 8 13 1 1 | 32 94 | (+) 19086 | 0.005274 |
|
||
| 3 2 2 2 | 10 13 1 1 | 34 94 | (+) 19088 | -0.007028 |
|
||
| 3 2 2 2 | 10 13 1 1 | 34 94 | (-) 19088 | 0.004895 |
|
||
| 3 2 2 2 | 6 14 1 1 | 30 95 | (-) 19154 | 0.017707 |
|
||
| 3 2 2 2 | 7 14 1 1 | 31 95 | (-) 19155 | -0.006457 |
|
||
| 3 2 2 2 | 8 14 1 1 | 32 95 | (-) 19156 | -0.009605 |
|
||
| 8 2 5 2 | 4 13 1 1 | 58 94 | (+) 19112 | -0.011000 |
|
||
| 8 2 5 2 | 4 13 1 1 | 58 94 | (-) 19112 | 0.015916 |
|
||
| 8 2 5 2 | 5 13 1 1 | 59 94 | (+) 19113 | -0.008842 |
|
||
| 8 2 5 2 | 5 13 1 1 | 59 94 | (-) 19113 | 0.009516 |
|
||
| 8 2 5 2 | 8 13 1 1 | 62 94 | (+) 19116 | 0.008523 |
|
||
| 8 2 5 2 | 8 13 1 1 | 62 94 | (-) 19116 | -0.009689 |
|
||
| 8 2 5 2 | 1 13 2 1 | 63 94 | (-) 19117 | 0.003851 |
|
||
| 4 3 1 3 | 2 11 2 1 | 10 107 | (+) 19974 | 0.004001 |
|
||
| 2 3 3 3 | 3 1 1 1 | 42 97 | (+) 19306 | -0.004764 |
|
||
| 8 3 5 3 | 7 3 2 1 | 69 99 | (+) 19473 | -0.011192 |
|
||
| 3 6 5 1 | 1 1 2 3 | 100 33 | (-) 27982 | 0.008413 |
|
||
| 3 6 5 1 | 1 2 2 3 | 100 34 | (-) 28096 | -0.005122 |
|
||
| 7 2 1 5 | 1 1 3 2 | 33 100 | (-) 35553 | -0.008413 |
|
||
| 7 2 1 5 | 2 1 3 2 | 34 100 | (-) 35554 | 0.005122 |
|
||
| 8 5 1 1 | 6 3 1 3 | 6 59 | (+) 41412 | 0.006141 |
|
||
| 8 5 1 1 | 7 5 2 3 | 15 61 | (-) 41565 | 0.006276 |
|
||
| 8 5 1 1 | 8 5 2 3 | 16 61 | (-) 41566 | -0.004123 |
|
||
| 7 5 2 1 | 7 5 1 3 | 31 61 | (-) 41581 | 0.007736 |
|
||
| 7 5 2 1 | 8 5 1 3 | 32 61 | (-) 41582 | -0.004923 |
|
||
| 8 6 1 2 | 7 15 2 1 | 15 99 | (-) 44301 | 0.006276 |
|
||
| 8 6 1 2 | 8 15 2 1 | 16 99 | (-) 44302 | -0.004123 |
|
||
| 4 6 5 2 | 7 14 2 1 | 71 98 | (+) 44285 | -0.006141 |
|
||
| 4 6 5 2 | 7 14 2 1 | 71 98 | (-) 44285 | 0.007736 |
|
||
| 4 6 5 2 | 8 14 2 1 | 72 98 | (-) 44286 | -0.004923 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9918
|
||
|
||
|
||
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 : 20.6887 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0162 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2556 % / 0.7281 %
|
||
|
||
||T1||/||T2|| : 10.0325
|
||
|
||
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 | 40 | | 0.700343 |
|
||
| 3 2 | 1 1 | 25 | | -0.700343 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 6 5 1 3 | 30 59 | (-) 16634 | -0.020536 |
|
||
| 3 2 2 2 | 6 14 1 1 | 30 95 | (-) 19154 | 0.020536 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9909
|
||
|
||
|
||
Printed all single excitations greater than 0.199014
|
||
|
||
|
||
Printed all double excitations greater than 0.019837
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.6070 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7221 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3533 % / 0.9247 %
|
||
|
||
||T1||/||T2|| : 8.7892
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 3 | 17 | | 0.988483 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 5 2 | 1 1 2 1 | 97 46 | (+) 5137 | -0.023749 |
|
||
| 1 6 3 5 | 20 1 1 2 | 73 97 | (+) 10825 | -0.023749 |
|
||
| 8 1 1 5 | 5 10 3 2 | 21 153 | (-) 48195 | -0.033393 |
|
||
| 8 1 1 5 | 6 10 3 2 | 22 153 | (-) 48196 | 0.024750 |
|
||
| 7 1 2 5 | 13 10 1 2 | 37 153 | (-) 48211 | -0.033393 |
|
||
| 7 1 2 5 | 14 10 1 2 | 38 153 | (-) 48212 | 0.024750 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9908
|
||
|
||
|
||
Printed all single excitations greater than 0.198718
|
||
|
||
|
||
Printed all double excitations greater than 0.022609
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 59136
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 57
|
||
Start vector guessed from diagonal
|
||
... selected element no. 85
|
||
Start vector guessed from diagonal
|
||
... selected element no.101
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5698803592 15.5072334080
|
||
2 0.6087734278 16.5655676414
|
||
3 0.6466675148 17.5967182026
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -108.722202231828362
|
||
@@ 5 2 -108.683309163204868
|
||
@@ 5 3 -108.645415076183099
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.5072 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7698 %
|
||
|
||
Double Excitation Contribution : 2.2302 %
|
||
|
||
||T1||/||T2|| : 6.6211
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 85 | | 0.665188 |
|
||
| 6 2 | 2 1 | 86 | | -0.211204 |
|
||
| 7 3 | 1 1 | 101 | | -0.665188 |
|
||
| 7 3 | 2 1 | 102 | | 0.211204 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 1 1 | 1 3 3 3 | 33 33 | 32071 | 0.031276 |
|
||
| 7 3 1 1 | 1 3 3 3 | 33 33 | 44839 | -0.031276 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9880
|
||
|
||
Printed all single excitations greater than 0.197757
|
||
|
||
Printed all double excitations greater than 0.029868
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.5656 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7903 %
|
||
|
||
Double Excitation Contribution : 4.2097 %
|
||
|
||
||T1||/||T2|| : 4.7702
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 2 | 144 | | -0.296611 |
|
||
| 5 1 | 1 3 | 57 | | 0.879696 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 2 3 3 | 57 56 | 9407 | -0.062143 |
|
||
| 1 1 5 1 | 26 2 1 3 | 142 56 | 9492 | 0.060689 |
|
||
| 5 2 1 2 | 2 3 3 1 | 58 84 | 14168 | 0.055833 |
|
||
| 5 2 1 2 | 27 4 2 1 | 55 85 | 14335 | -0.047442 |
|
||
| 5 3 1 3 | 10 4 1 1 | 10 100 | 16840 | 0.055833 |
|
||
| 5 3 1 3 | 7 5 1 1 | 7 101 | 17007 | -0.047442 |
|
||
| 5 5 1 5 | 23 3 2 2 | 51 142 | 24021 | -0.049939 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9395
|
||
|
||
Printed all single excitations greater than 0.195745
|
||
|
||
Printed all double excitations greater than 0.041035
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.5967 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.7322 %
|
||
|
||
Double Excitation Contribution : 5.2678 %
|
||
|
||
||T1||/||T2|| : 4.2407
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 2 | 144 | | -0.802544 |
|
||
| 5 1 | 1 3 | 57 | | -0.354829 |
|
||
| 6 2 | 1 1 | 85 | | -0.269028 |
|
||
| 7 3 | 1 1 | 101 | | -0.269028 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 2 3 3 1 | 58 84 | 14168 | -0.048452 |
|
||
| 1 2 5 2 | 27 2 1 1 | 143 83 | 14083 | -0.067940 |
|
||
| 1 2 5 2 | 24 3 1 1 | 140 84 | 14250 | 0.056072 |
|
||
| 5 3 1 3 | 10 4 1 1 | 10 100 | 16840 | -0.048452 |
|
||
| 6 3 2 3 | 11 3 1 1 | 95 99 | 16755 | -0.067940 |
|
||
| 6 3 2 3 | 8 4 1 1 | 92 100 | 16922 | 0.056072 |
|
||
| 1 5 5 5 | 20 2 1 2 | 136 141 | 23936 | 0.084613 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9706
|
||
|
||
Printed all single excitations greater than 0.194661
|
||
|
||
Printed all double excitations greater than 0.045903
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 118102
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 57
|
||
Start vector guessed from diagonal
|
||
... selected element no. 85
|
||
Start vector guessed from diagonal
|
||
... selected element no.101
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4817583613 13.1093118666
|
||
2 0.5209707807 14.1763360771
|
||
3 0.5880322765 16.0011722033
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -108.810324229699802
|
||
@@ 5 2 -108.771111810281539
|
||
@@ 5 3 -108.704050314547800
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.1093 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5001 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1534 % / 0.3465 %
|
||
|
||
||T1||/||T2|| : 14.1086
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 85 | | 0.638213 |
|
||
| 6 2 | 2 1 | 86 | | -0.276551 |
|
||
| 7 3 | 1 1 | 101 | | 0.638213 |
|
||
| 7 3 | 2 1 | 102 | | -0.276551 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 28 2 3 3 | 84 56 | (-) 9434 | 0.003130 |
|
||
| 6 1 2 1 | 15 2 1 3 | 99 56 | (-) 9449 | 0.003130 |
|
||
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | -0.007443 |
|
||
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | 0.008364 |
|
||
| 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | -0.006652 |
|
||
| 5 2 1 2 | 4 3 3 1 | 60 84 | (-) 14170 | -0.004072 |
|
||
| 5 2 1 2 | 7 3 3 1 | 63 84 | (-) 14173 | 0.002857 |
|
||
| 5 2 1 2 | 13 4 1 1 | 13 85 | (-) 14293 | -0.002956 |
|
||
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | -0.004745 |
|
||
| 1 2 5 2 | 2 2 1 1 | 118 83 | (+) 14058 | 0.003229 |
|
||
| 1 2 5 2 | 3 2 1 1 | 119 83 | (+) 14059 | -0.003773 |
|
||
| 1 2 5 2 | 27 2 1 1 | 143 83 | (+) 14083 | -0.005225 |
|
||
| 1 2 5 2 | 1 2 2 1 | 144 83 | (+) 14084 | -0.003145 |
|
||
| 1 2 5 2 | 1 2 2 1 | 144 83 | (-) 14084 | 0.004974 |
|
||
| 1 2 5 2 | 3 2 2 1 | 146 83 | (-) 14086 | -0.003686 |
|
||
| 1 2 5 2 | 4 2 2 1 | 147 83 | (+) 14087 | 0.003396 |
|
||
| 1 2 5 2 | 4 2 2 1 | 147 83 | (-) 14087 | -0.003657 |
|
||
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.010285 |
|
||
| 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | 0.006436 |
|
||
| 1 2 5 2 | 25 3 2 1 | 168 84 | (-) 14278 | -0.002993 |
|
||
| 5 3 1 3 | 14 3 3 1 | 70 99 | (+) 16730 | -0.003229 |
|
||
| 5 3 1 3 | 15 3 3 1 | 71 99 | (+) 16731 | -0.003773 |
|
||
| 5 3 1 3 | 12 4 1 1 | 12 100 | (-) 16842 | -0.004072 |
|
||
| 5 3 1 3 | 15 4 1 1 | 15 100 | (-) 16845 | 0.002857 |
|
||
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | -0.004745 |
|
||
| 6 3 2 3 | 11 3 1 1 | 95 99 | (+) 16755 | -0.005225 |
|
||
| 6 3 2 3 | 12 3 1 1 | 96 99 | (+) 16756 | -0.003145 |
|
||
| 6 3 2 3 | 12 3 1 1 | 96 99 | (-) 16756 | 0.004974 |
|
||
| 6 3 2 3 | 14 3 1 1 | 98 99 | (-) 16758 | -0.003686 |
|
||
| 6 3 2 3 | 15 3 1 1 | 99 99 | (+) 16759 | 0.003396 |
|
||
| 6 3 2 3 | 15 3 1 1 | 99 99 | (-) 16759 | -0.003657 |
|
||
| 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | 0.006436 |
|
||
| 7 3 3 3 | 16 5 1 1 | 116 101 | (+) 17116 | -0.003242 |
|
||
| 7 3 3 3 | 15 6 1 1 | 115 102 | (+) 17285 | 0.003006 |
|
||
| 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | -0.004162 |
|
||
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | 0.008364 |
|
||
| 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | 0.007427 |
|
||
| 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | -0.006652 |
|
||
| 1 3 5 3 | 10 3 1 1 | 126 99 | (+) 16786 | -0.005059 |
|
||
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | 0.010285 |
|
||
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | -0.007443 |
|
||
| 1 3 5 3 | 3 4 1 1 | 119 100 | (+) 16949 | -0.004367 |
|
||
| 1 3 5 3 | 4 4 1 1 | 120 100 | (+) 16950 | -0.003049 |
|
||
| 1 3 5 3 | 4 4 1 1 | 120 100 | (-) 16950 | -0.002956 |
|
||
| 1 3 5 3 | 5 4 1 1 | 121 100 | (+) 16951 | 0.004649 |
|
||
| 1 3 5 3 | 7 4 1 1 | 123 100 | (+) 16953 | 0.003040 |
|
||
| 1 3 5 3 | 19 4 1 1 | 135 100 | (-) 16965 | -0.002993 |
|
||
| 1 3 5 3 | 2 5 1 1 | 118 101 | (+) 17118 | 0.003007 |
|
||
| 5 5 1 5 | 8 3 1 2 | 8 142 | (-) 23978 | -0.003489 |
|
||
| 5 5 1 5 | 10 3 1 2 | 10 142 | (-) 23980 | 0.003195 |
|
||
| 5 5 1 5 | 12 3 1 2 | 12 142 | (-) 23982 | 0.002836 |
|
||
| 1 5 5 5 | 20 2 2 2 | 163 141 | (-) 23963 | -0.003489 |
|
||
| 1 5 5 5 | 22 2 2 2 | 165 141 | (-) 23965 | 0.003195 |
|
||
| 1 5 5 5 | 24 2 2 2 | 167 141 | (-) 23967 | 0.002836 |
|
||
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 30217 | -0.003191 |
|
||
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | 0.006654 |
|
||
| 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | 0.005092 |
|
||
| 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.006654 |
|
||
| 6 2 1 1 | 10 2 3 2 | 42 17 | (-) 30256 | -0.005092 |
|
||
| 6 2 1 1 | 14 3 1 2 | 14 18 | (-) 30342 | -0.003042 |
|
||
| 6 2 1 1 | 7 3 3 2 | 39 18 | (-) 30367 | 0.003042 |
|
||
| 6 2 1 1 | 9 3 1 3 | 9 33 | (-) 32047 | -0.005697 |
|
||
| 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.004041 |
|
||
| 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | 0.004152 |
|
||
| 2 2 5 1 | 14 1 1 2 | 98 16 | (-) 30198 | 0.003013 |
|
||
| 2 2 5 1 | 3 1 2 2 | 102 16 | (-) 30202 | 0.003154 |
|
||
| 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | 0.005697 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 49 | (+) 33863 | -0.004335 |
|
||
| 2 1 5 2 | 12 5 2 1 | 111 50 | (+) 34087 | -0.004457 |
|
||
| 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | 0.004700 |
|
||
| 2 1 5 2 | 13 5 2 1 | 112 50 | (-) 34088 | -0.002880 |
|
||
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.006500 |
|
||
| 2 1 5 2 | 11 6 2 1 | 110 51 | (-) 34200 | -0.003070 |
|
||
| 2 1 5 2 | 8 7 2 1 | 107 52 | (-) 34311 | 0.003110 |
|
||
| 2 1 5 2 | 9 7 2 1 | 108 52 | (+) 34312 | 0.003059 |
|
||
| 2 1 5 2 | 6 8 2 1 | 105 53 | (-) 34423 | -0.003310 |
|
||
| 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | 0.004407 |
|
||
| 6 4 1 3 | 10 4 1 1 | 10 76 | (+) 36950 | 0.005837 |
|
||
| 6 4 1 3 | 8 5 1 1 | 8 77 | (+) 37062 | 0.003392 |
|
||
| 5 4 2 3 | 11 4 1 1 | 59 76 | (-) 36999 | 0.006500 |
|
||
| 5 4 2 3 | 12 4 1 1 | 60 76 | (-) 37000 | -0.003070 |
|
||
| 5 4 2 3 | 9 5 1 1 | 57 77 | (-) 37111 | 0.004407 |
|
||
| 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | -0.002955 |
|
||
| 7 3 1 1 | 3 2 1 2 | 3 17 | (-) 42985 | -0.003191 |
|
||
| 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.006654 |
|
||
| 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 42997 | -0.005092 |
|
||
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | -0.006654 |
|
||
| 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | -0.005092 |
|
||
| 7 3 1 1 | 12 3 1 2 | 12 18 | (-) 43108 | 0.003042 |
|
||
| 7 3 1 1 | 6 3 2 2 | 22 18 | (-) 43118 | 0.003042 |
|
||
| 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.004041 |
|
||
| 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | 0.004152 |
|
||
| 3 3 5 1 | 14 1 1 2 | 98 16 | (-) 42966 | 0.003013 |
|
||
| 3 3 5 1 | 3 1 2 2 | 102 16 | (-) 42970 | 0.003154 |
|
||
| 3 3 5 1 | 12 2 1 3 | 96 32 | (-) 44788 | -0.005697 |
|
||
| 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | -0.005697 |
|
||
| 7 4 1 2 | 1 4 1 1 | 1 49 | (-) 46631 | 0.006500 |
|
||
| 7 4 1 2 | 2 4 1 1 | 2 49 | (-) 46632 | -0.003070 |
|
||
| 3 4 5 2 | 14 4 2 1 | 113 49 | (-) 46743 | 0.004407 |
|
||
| 7 1 1 3 | 10 6 3 1 | 42 59 | (+) 47812 | 0.005837 |
|
||
| 7 1 1 3 | 2 10 3 1 | 34 63 | (+) 48260 | 0.003392 |
|
||
| 3 1 5 3 | 15 3 1 1 | 99 56 | (+) 47527 | -0.004335 |
|
||
| 3 1 5 3 | 11 5 1 1 | 95 58 | (+) 47751 | -0.004457 |
|
||
| 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | 0.004700 |
|
||
| 3 1 5 3 | 12 5 1 1 | 96 58 | (-) 47752 | -0.002880 |
|
||
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.006500 |
|
||
| 3 1 5 3 | 10 6 1 1 | 94 59 | (-) 47864 | 0.003070 |
|
||
| 3 1 5 3 | 7 7 1 1 | 91 60 | (-) 47975 | 0.003110 |
|
||
| 3 1 5 3 | 8 7 1 1 | 92 60 | (+) 47976 | 0.003059 |
|
||
| 3 1 5 3 | 5 8 1 1 | 89 61 | (-) 48087 | -0.003310 |
|
||
| 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | -0.004407 |
|
||
| 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | -0.002955 |
|
||
| 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | -0.003229 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | -0.003229 |
|
||
| 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | 0.004162 |
|
||
| 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | -0.007427 |
|
||
| 8 2 1 3 | 5 1 3 1 | 21 40 | (+) 56755 | 0.005059 |
|
||
| 8 2 1 3 | 7 2 2 1 | 15 41 | (+) 56821 | 0.004367 |
|
||
| 8 2 1 3 | 8 2 2 1 | 16 41 | (+) 56822 | 0.003049 |
|
||
| 8 2 1 3 | 1 2 3 1 | 17 41 | (+) 56823 | -0.004649 |
|
||
| 8 2 1 3 | 3 2 3 1 | 19 41 | (+) 56825 | -0.003040 |
|
||
| 8 2 1 3 | 5 3 2 1 | 13 42 | (+) 56891 | 0.003242 |
|
||
| 8 2 1 3 | 7 3 2 1 | 15 42 | (+) 56893 | -0.003007 |
|
||
| 8 2 1 3 | 5 4 2 1 | 13 43 | (+) 56963 | -0.003006 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9850
|
||
|
||
|
||
Printed all single excitations greater than 0.199500
|
||
|
||
|
||
Printed all double excitations greater than 0.002828
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.1763 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4721 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1345 % / 0.3934 %
|
||
|
||
||T1||/||T2|| : 13.7264
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 85 | | -0.654148 |
|
||
| 6 2 | 2 1 | 86 | | 0.253239 |
|
||
| 7 3 | 1 1 | 101 | | 0.654148 |
|
||
| 7 3 | 2 1 | 102 | | -0.253239 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | 0.007809 |
|
||
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | -0.005702 |
|
||
| 5 2 1 2 | 16 3 1 1 | 16 84 | (-) 14126 | 0.009166 |
|
||
| 5 2 1 2 | 19 3 1 1 | 19 84 | (-) 14129 | -0.005973 |
|
||
| 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.004557 |
|
||
| 5 2 1 2 | 4 3 3 1 | 60 84 | (-) 14170 | 0.004814 |
|
||
| 5 2 1 2 | 7 3 3 1 | 63 84 | (-) 14173 | -0.003213 |
|
||
| 5 2 1 2 | 12 4 1 1 | 12 85 | (-) 14292 | -0.005274 |
|
||
| 5 2 1 2 | 13 4 1 1 | 13 85 | (-) 14293 | -0.003532 |
|
||
| 5 2 1 2 | 14 4 1 1 | 14 85 | (-) 14294 | 0.005354 |
|
||
| 5 2 1 2 | 16 4 1 1 | 16 85 | (-) 14296 | 0.003523 |
|
||
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.003583 |
|
||
| 5 2 1 2 | 9 5 1 1 | 9 86 | (-) 14459 | -0.003782 |
|
||
| 5 2 1 2 | 11 5 1 1 | 11 86 | (-) 14461 | 0.003416 |
|
||
| 5 2 1 2 | 6 6 1 1 | 6 87 | (-) 14626 | -0.003158 |
|
||
| 5 2 1 2 | 8 6 1 1 | 8 87 | (-) 14628 | 0.003677 |
|
||
| 1 2 5 2 | 1 2 1 1 | 117 83 | (+) 14057 | -0.002998 |
|
||
| 1 2 5 2 | 2 2 1 1 | 118 83 | (+) 14058 | -0.003342 |
|
||
| 1 2 5 2 | 3 2 1 1 | 119 83 | (+) 14059 | 0.003906 |
|
||
| 1 2 5 2 | 27 2 1 1 | 143 83 | (+) 14083 | 0.003911 |
|
||
| 1 2 5 2 | 27 2 1 1 | 143 83 | (-) 14083 | -0.003543 |
|
||
| 1 2 5 2 | 1 2 2 1 | 144 83 | (+) 14084 | 0.003877 |
|
||
| 1 2 5 2 | 1 2 2 1 | 144 83 | (-) 14084 | -0.005379 |
|
||
| 1 2 5 2 | 3 2 2 1 | 146 83 | (-) 14086 | 0.003816 |
|
||
| 1 2 5 2 | 4 2 2 1 | 147 83 | (+) 14087 | -0.003839 |
|
||
| 1 2 5 2 | 4 2 2 1 | 147 83 | (-) 14087 | 0.004072 |
|
||
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | -0.010841 |
|
||
| 1 2 5 2 | 24 3 1 1 | 140 84 | (+) 14250 | 0.003393 |
|
||
| 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | -0.004857 |
|
||
| 1 2 5 2 | 25 3 2 1 | 168 84 | (-) 14278 | 0.003318 |
|
||
| 5 3 1 3 | 13 3 3 1 | 69 99 | (+) 16729 | 0.002998 |
|
||
| 5 3 1 3 | 14 3 3 1 | 70 99 | (+) 16730 | -0.003342 |
|
||
| 5 3 1 3 | 15 3 3 1 | 71 99 | (+) 16731 | -0.003906 |
|
||
| 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | -0.004557 |
|
||
| 5 3 1 3 | 12 4 1 1 | 12 100 | (-) 16842 | -0.004814 |
|
||
| 5 3 1 3 | 15 4 1 1 | 15 100 | (-) 16845 | 0.003213 |
|
||
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | -0.003583 |
|
||
| 6 3 2 3 | 11 3 1 1 | 95 99 | (+) 16755 | -0.003911 |
|
||
| 6 3 2 3 | 11 3 1 1 | 95 99 | (-) 16755 | 0.003543 |
|
||
| 6 3 2 3 | 12 3 1 1 | 96 99 | (+) 16756 | -0.003877 |
|
||
| 6 3 2 3 | 12 3 1 1 | 96 99 | (-) 16756 | 0.005379 |
|
||
| 6 3 2 3 | 14 3 1 1 | 98 99 | (-) 16758 | -0.003816 |
|
||
| 6 3 2 3 | 15 3 1 1 | 99 99 | (+) 16759 | 0.003839 |
|
||
| 6 3 2 3 | 15 3 1 1 | 99 99 | (-) 16759 | -0.004072 |
|
||
| 6 3 2 3 | 8 4 1 1 | 92 100 | (+) 16922 | -0.003393 |
|
||
| 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | 0.004857 |
|
||
| 7 3 3 3 | 16 5 1 1 | 116 101 | (-) 17116 | 0.003782 |
|
||
| 7 3 3 3 | 13 6 1 1 | 113 102 | (-) 17283 | 0.003158 |
|
||
| 7 3 3 3 | 15 6 1 1 | 115 102 | (-) 17285 | -0.003677 |
|
||
| 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | -0.007684 |
|
||
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | 0.005702 |
|
||
| 1 3 5 3 | 7 3 1 1 | 123 99 | (-) 16783 | -0.009166 |
|
||
| 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | 0.007024 |
|
||
| 1 3 5 3 | 10 3 1 1 | 126 99 | (-) 16786 | 0.005973 |
|
||
| 1 3 5 3 | 11 3 1 1 | 127 99 | (+) 16787 | -0.002912 |
|
||
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | 0.010841 |
|
||
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | -0.007809 |
|
||
| 1 3 5 3 | 3 4 1 1 | 119 100 | (-) 16949 | 0.005274 |
|
||
| 1 3 5 3 | 4 4 1 1 | 120 100 | (+) 16950 | 0.003717 |
|
||
| 1 3 5 3 | 4 4 1 1 | 120 100 | (-) 16950 | 0.003532 |
|
||
| 1 3 5 3 | 5 4 1 1 | 121 100 | (-) 16951 | -0.005354 |
|
||
| 1 3 5 3 | 7 4 1 1 | 123 100 | (-) 16953 | -0.003523 |
|
||
| 1 3 5 3 | 19 4 1 1 | 135 100 | (-) 16965 | -0.003318 |
|
||
| 1 3 5 3 | 2 5 1 1 | 118 101 | (-) 17118 | -0.003416 |
|
||
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 30217 | 0.003251 |
|
||
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.006697 |
|
||
| 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | -0.005241 |
|
||
| 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | 0.004218 |
|
||
| 6 2 1 1 | 10 2 3 2 | 42 17 | (-) 30256 | 0.003991 |
|
||
| 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | 0.004223 |
|
||
| 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | -0.004346 |
|
||
| 2 2 5 1 | 14 1 1 2 | 98 16 | (-) 30198 | -0.003124 |
|
||
| 2 2 5 1 | 3 1 2 2 | 102 16 | (-) 30202 | -0.003268 |
|
||
| 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | -0.005378 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 49 | (+) 33863 | 0.003908 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.003412 |
|
||
| 8 1 3 2 | 7 7 1 1 | 83 52 | (-) 34287 | -0.003015 |
|
||
| 2 1 5 2 | 3 5 1 1 | 87 50 | (-) 34063 | -0.002910 |
|
||
| 2 1 5 2 | 12 5 2 1 | 111 50 | (+) 34087 | 0.004927 |
|
||
| 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | -0.005222 |
|
||
| 2 1 5 2 | 13 5 2 1 | 112 50 | (-) 34088 | 0.003175 |
|
||
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | -0.006176 |
|
||
| 2 1 5 2 | 8 7 2 1 | 107 52 | (-) 34311 | -0.003229 |
|
||
| 2 1 5 2 | 6 8 2 1 | 105 53 | (-) 34423 | 0.003542 |
|
||
| 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | -0.004311 |
|
||
| 7 3 1 1 | 3 2 1 2 | 3 17 | (-) 42985 | -0.003251 |
|
||
| 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.004218 |
|
||
| 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 42997 | -0.003991 |
|
||
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | -0.006697 |
|
||
| 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | -0.005241 |
|
||
| 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.004223 |
|
||
| 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | 0.004346 |
|
||
| 3 3 5 1 | 14 1 1 2 | 98 16 | (-) 42966 | 0.003124 |
|
||
| 3 3 5 1 | 3 1 2 2 | 102 16 | (-) 42970 | 0.003268 |
|
||
| 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | -0.005378 |
|
||
| 7 1 1 3 | 12 5 3 1 | 44 58 | (-) 47700 | 0.002910 |
|
||
| 7 1 1 3 | 8 7 3 1 | 40 60 | (-) 47924 | 0.003015 |
|
||
| 3 1 5 3 | 15 3 1 1 | 99 56 | (+) 47527 | -0.003908 |
|
||
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | 0.003412 |
|
||
| 3 1 5 3 | 11 5 1 1 | 95 58 | (+) 47751 | -0.004927 |
|
||
| 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | 0.005222 |
|
||
| 3 1 5 3 | 12 5 1 1 | 96 58 | (-) 47752 | -0.003175 |
|
||
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.006176 |
|
||
| 3 1 5 3 | 7 7 1 1 | 91 60 | (-) 47975 | 0.003229 |
|
||
| 3 1 5 3 | 5 8 1 1 | 89 61 | (-) 48087 | -0.003542 |
|
||
| 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | -0.004311 |
|
||
| 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | -0.003592 |
|
||
| 7 4 2 1 | 9 8 1 3 | 33 24 | (-) 55615 | -0.003296 |
|
||
| 7 4 2 1 | 10 8 1 3 | 34 24 | (-) 55616 | -0.003136 |
|
||
| 6 4 3 1 | 1 8 1 3 | 41 24 | (-) 55623 | -0.003381 |
|
||
| 4 4 5 1 | 3 8 2 3 | 67 24 | (-) 55649 | -0.003621 |
|
||
| 8 3 1 2 | 7 1 2 1 | 15 25 | (+) 55669 | -0.003098 |
|
||
| 8 3 1 2 | 7 1 2 1 | 15 25 | (-) 55669 | -0.003468 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | 0.003592 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 40 | (-) 56735 | 0.003296 |
|
||
| 8 2 1 3 | 2 1 1 1 | 2 40 | (-) 56736 | 0.003136 |
|
||
| 8 2 1 3 | 1 1 2 1 | 9 40 | (-) 56743 | 0.003381 |
|
||
| 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | -0.007684 |
|
||
| 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | 0.007024 |
|
||
| 8 2 1 3 | 4 1 3 1 | 20 40 | (-) 56754 | 0.003621 |
|
||
| 8 2 1 3 | 6 1 3 1 | 22 40 | (+) 56756 | -0.002912 |
|
||
| 8 2 1 3 | 8 2 2 1 | 16 41 | (+) 56822 | 0.003717 |
|
||
| 6 2 3 3 | 15 1 1 1 | 55 40 | (+) 56789 | 0.003098 |
|
||
| 6 2 3 3 | 15 1 1 1 | 55 40 | (-) 56789 | 0.003468 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9933
|
||
|
||
|
||
Printed all single excitations greater than 0.199471
|
||
|
||
|
||
Printed all double excitations greater than 0.002906
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.0012 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9326 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3171 % / 0.7503 %
|
||
|
||
||T1||/||T2|| : 9.6271
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 2 | 144 | | -0.400505 |
|
||
| 5 1 | 1 3 | 57 | | 0.876304 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 2 3 3 | 57 56 | (-) 9407 | 0.020731 |
|
||
| 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.028650 |
|
||
| 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.028650 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9646
|
||
|
||
|
||
Printed all single excitations greater than 0.198930
|
||
|
||
|
||
Printed all double excitations greater than 0.020663
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 54236
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 33
|
||
Start vector guessed from diagonal
|
||
... selected element no. 49
|
||
Start vector guessed from diagonal
|
||
... selected element no.100
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4704115277 12.8005488166
|
||
2 0.6960590581 18.9407304614
|
||
3 0.7513827687 20.4461652089
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -108.821671063346784
|
||
@@ 6 2 -108.596023532980496
|
||
@@ 6 3 -108.540699822292950
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.8005 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9357 %
|
||
|
||
Double Excitation Contribution : 4.0643 %
|
||
|
||
||T1||/||T2|| : 4.8585
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 3 | 33 | | 0.936975 |
|
||
| 6 1 | 2 3 | 34 | | -0.266461 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.065937 |
|
||
| 5 1 1 2 | 19 23 1 1 | 19 68 | 11409 | -0.048464 |
|
||
| 6 1 2 2 | 13 12 1 1 | 97 57 | 9617 | -0.053086 |
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.085050 |
|
||
| 1 6 5 5 | 17 15 1 1 | 133 95 | 16113 | -0.042037 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9836
|
||
|
||
Printed all single excitations greater than 0.195894
|
||
|
||
Printed all double excitations greater than 0.040320
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.9407 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3241 %
|
||
|
||
Double Excitation Contribution : 4.6759 %
|
||
|
||
||T1||/||T2|| : 4.5151
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 2 | 100 | | 0.966232 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 3 12 2 1 | 31 57 | 9551 | -0.054561 |
|
||
| 5 1 1 2 | 11 22 1 1 | 11 67 | 11231 | 0.076878 |
|
||
| 6 1 2 2 | 5 11 1 1 | 89 56 | 9439 | 0.076263 |
|
||
| 1 1 5 2 | 7 22 1 1 | 123 67 | 11343 | -0.054861 |
|
||
| 5 6 1 5 | 11 15 3 1 | 67 95 | 16047 | -0.059493 |
|
||
| 5 5 2 5 | 10 7 1 2 | 58 146 | 35628 | -0.056370 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9788
|
||
|
||
Printed all single excitations greater than 0.195268
|
||
|
||
Printed all double excitations greater than 0.043248
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.4462 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4983 %
|
||
|
||
Double Excitation Contribution : 3.5017 %
|
||
|
||
||T1||/||T2|| : 5.2495
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 49 | | 0.973303 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 1 1 | 4 18 1 3 | 4 72 | 27138 | -0.062018 |
|
||
| 6 1 1 1 | 3 18 2 3 | 19 72 | 27153 | -0.054815 |
|
||
| 5 1 2 1 | 14 18 1 3 | 62 72 | 27196 | 0.057411 |
|
||
| 5 1 2 1 | 16 18 1 3 | 64 72 | 27198 | 0.038059 |
|
||
| 2 1 5 1 | 7 17 1 3 | 91 71 | 27111 | -0.046299 |
|
||
| 2 1 5 1 | 8 17 1 3 | 92 71 | 27112 | -0.044826 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9814
|
||
|
||
Printed all single excitations greater than 0.196467
|
||
|
||
Printed all double excitations greater than 0.037426
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 108358
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 33
|
||
Start vector guessed from diagonal
|
||
... selected element no. 49
|
||
Start vector guessed from diagonal
|
||
... selected element no.100
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4184727030 11.3872215034
|
||
2 0.6894966911 18.7621593725
|
||
3 0.7458405833 20.2953546706
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -108.873609888004538
|
||
@@ 6 2 -108.602585899949190
|
||
@@ 6 3 -108.546242007767205
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.3872 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0129 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2763 % / 0.7108 %
|
||
|
||
||T1||/||T2|| : 10.0152
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 3 | 33 | | 0.937163 |
|
||
| 6 1 | 2 3 | 34 | | -0.322003 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.031415 |
|
||
| 5 1 1 2 | 19 23 1 1 | 19 68 | (-) 11409 | -0.023184 |
|
||
| 6 1 2 2 | 13 12 1 1 | 97 57 | (-) 9617 | -0.020623 |
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | 0.021714 |
|
||
| 6 1 3 3 | 1 11 1 1 | 41 64 | (+) 50635 | -0.021633 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9924
|
||
|
||
|
||
Printed all single excitations greater than 0.199010
|
||
|
||
|
||
Printed all double excitations greater than 0.019871
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.7622 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5831 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3845 % / 1.0324 %
|
||
|
||
||T1||/||T2|| : 8.3412
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 2 | 100 | | 0.959952 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 3 12 2 1 | 31 57 | (-) 9551 | -0.026194 |
|
||
| 5 1 1 2 | 11 22 1 1 | 11 67 | (+) 11231 | 0.026254 |
|
||
| 5 1 1 2 | 11 22 1 1 | 11 67 | (-) 11231 | 0.037093 |
|
||
| 6 1 2 2 | 5 11 1 1 | 89 56 | (+) 9439 | 0.029186 |
|
||
| 6 1 2 2 | 5 11 1 1 | 89 56 | (-) 9439 | 0.037121 |
|
||
| 1 1 5 2 | 7 22 1 1 | 123 67 | (-) 11343 | -0.026668 |
|
||
| 5 5 2 5 | 10 7 1 2 | 58 146 | (-) 35628 | 0.027588 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9633
|
||
|
||
|
||
Printed all single excitations greater than 0.198578
|
||
|
||
|
||
Printed all double excitations greater than 0.023807
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.2954 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7724 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3709 % / 0.8567 %
|
||
|
||
||T1||/||T2|| : 8.9700
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 49 | | 0.963743 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 1 1 | 4 18 1 3 | 4 72 | (-) 27138 | 0.031202 |
|
||
| 6 1 1 1 | 3 18 2 3 | 19 72 | (-) 27153 | 0.026944 |
|
||
| 2 1 5 1 | 7 17 1 3 | 91 71 | (-) 27111 | 0.022822 |
|
||
| 5 3 3 2 | 13 11 1 1 | 69 35 | (+) 42023 | 0.025151 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9652
|
||
|
||
|
||
Printed all single excitations greater than 0.198769
|
||
|
||
|
||
Printed all double excitations greater than 0.022159
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 54236
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 33
|
||
Start vector guessed from diagonal
|
||
... selected element no. 57
|
||
Start vector guessed from diagonal
|
||
... selected element no.100
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4704115277 12.8005488166
|
||
2 0.6960590581 18.9407304614
|
||
3 0.7513827687 20.4461652089
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -108.821671063346784
|
||
@@ 7 2 -108.596023532980539
|
||
@@ 7 3 -108.540699822292950
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.8005 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9357 %
|
||
|
||
Double Excitation Contribution : 4.0643 %
|
||
|
||
||T1||/||T2|| : 4.8585
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 3 | 33 | | 0.936975 |
|
||
| 7 1 | 2 3 | 34 | | -0.266461 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.085050 |
|
||
| 5 1 1 3 | 19 15 1 1 | 19 68 | 11409 | -0.053086 |
|
||
| 6 1 2 3 | 13 4 1 1 | 97 57 | 9617 | -0.048464 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.065937 |
|
||
| 1 7 5 5 | 17 15 1 1 | 133 95 | 16113 | -0.042037 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9836
|
||
|
||
Printed all single excitations greater than 0.195894
|
||
|
||
Printed all double excitations greater than 0.040320
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.9407 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3241 %
|
||
|
||
Double Excitation Contribution : 4.6759 %
|
||
|
||
||T1||/||T2|| : 4.5151
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 2 | 100 | | 0.966232 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 3 4 2 1 | 31 57 | 9551 | -0.054861 |
|
||
| 5 1 1 3 | 11 14 1 1 | 11 67 | 11231 | 0.076263 |
|
||
| 6 1 2 3 | 5 3 1 1 | 89 56 | 9439 | 0.076878 |
|
||
| 1 1 5 3 | 7 14 1 1 | 123 67 | 11343 | -0.054561 |
|
||
| 5 7 1 5 | 11 15 3 1 | 67 95 | 16047 | -0.059493 |
|
||
| 5 5 3 5 | 2 7 1 2 | 58 146 | 43608 | -0.056370 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9788
|
||
|
||
Printed all single excitations greater than 0.195268
|
||
|
||
Printed all double excitations greater than 0.043248
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.4462 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4983 %
|
||
|
||
Double Excitation Contribution : 3.5017 %
|
||
|
||
||T1||/||T2|| : 5.2495
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 57 | | 0.973303 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 1 2 | 14 3 2 1 | 30 84 | 36512 | 0.057411 |
|
||
| 7 2 1 2 | 16 3 2 1 | 32 84 | 36514 | 0.038059 |
|
||
| 5 2 3 2 | 3 2 1 1 | 59 83 | 36427 | -0.046299 |
|
||
| 5 2 3 2 | 4 2 1 1 | 60 83 | 36428 | -0.044826 |
|
||
| 3 2 5 2 | 2 2 1 1 | 86 83 | 36454 | -0.054815 |
|
||
| 3 2 5 2 | 2 2 2 1 | 101 83 | 36469 | -0.062018 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9814
|
||
|
||
Printed all single excitations greater than 0.196467
|
||
|
||
Printed all double excitations greater than 0.037426
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 108358
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 33
|
||
Start vector guessed from diagonal
|
||
... selected element no. 57
|
||
Start vector guessed from diagonal
|
||
... selected element no.100
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4184727030 11.3872215034
|
||
2 0.6894966911 18.7621593725
|
||
3 0.7458405833 20.2953546706
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -108.873609888004538
|
||
@@ 7 2 -108.602585899949233
|
||
@@ 7 3 -108.546242007767177
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.3872 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0129 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2763 % / 0.7108 %
|
||
|
||
||T1||/||T2|| : 10.0152
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 3 | 33 | | 0.937163 |
|
||
| 7 1 | 2 3 | 34 | | -0.322003 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | 0.021714 |
|
||
| 5 1 1 3 | 19 15 1 1 | 19 68 | (-) 11409 | -0.020623 |
|
||
| 6 1 2 3 | 13 4 1 1 | 97 57 | (-) 9617 | -0.023184 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | (+) 9505 | 0.021633 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.031415 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9924
|
||
|
||
|
||
Printed all single excitations greater than 0.199010
|
||
|
||
|
||
Printed all double excitations greater than 0.019871
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.7622 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5831 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3845 % / 1.0324 %
|
||
|
||
||T1||/||T2|| : 8.3412
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 2 | 100 | | 0.959952 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 3 4 2 1 | 31 57 | (-) 9551 | -0.026668 |
|
||
| 5 1 1 3 | 11 14 1 1 | 11 67 | (+) 11231 | 0.029186 |
|
||
| 5 1 1 3 | 11 14 1 1 | 11 67 | (-) 11231 | 0.037121 |
|
||
| 6 1 2 3 | 5 3 1 1 | 89 56 | (+) 9439 | 0.026254 |
|
||
| 6 1 2 3 | 5 3 1 1 | 89 56 | (-) 9439 | 0.037093 |
|
||
| 1 1 5 3 | 7 14 1 1 | 123 67 | (-) 11343 | -0.026194 |
|
||
| 5 5 3 5 | 2 7 1 2 | 58 146 | (-) 43608 | 0.027588 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9633
|
||
|
||
|
||
Printed all single excitations greater than 0.198578
|
||
|
||
|
||
Printed all double excitations greater than 0.023807
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.2954 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7724 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3709 % / 0.8567 %
|
||
|
||
||T1||/||T2|| : 8.9700
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 57 | | 0.963743 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 3 2 | 3 2 1 1 | 59 83 | (-) 36427 | 0.022822 |
|
||
| 3 2 5 2 | 2 2 1 1 | 86 83 | (+) 36454 | -0.025151 |
|
||
| 3 2 5 2 | 2 2 1 1 | 86 83 | (-) 36454 | 0.026944 |
|
||
| 3 2 5 2 | 2 2 2 1 | 101 83 | (-) 36469 | 0.031202 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9652
|
||
|
||
|
||
Printed all single excitations greater than 0.198769
|
||
|
||
|
||
Printed all double excitations greater than 0.022159
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 49532
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 25
|
||
Start vector guessed from diagonal
|
||
... selected element no. 41
|
||
Start vector guessed from diagonal
|
||
... selected element no. 26
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5557020111 15.1214209304
|
||
2 0.5698803244 15.5072324618
|
||
3 0.9523562729 25.9149324468
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -108.736380579925637
|
||
@@ 8 2 -108.722202266599453
|
||
@@ 8 3 -108.339726318124889
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.1214 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0794 %
|
||
|
||
Double Excitation Contribution : 1.9206 %
|
||
|
||
||T1||/||T2|| : 7.1462
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 41 | | 0.659858 |
|
||
| 6 3 | 2 1 | 42 | | -0.229489 |
|
||
| 7 2 | 1 1 | 25 | | -0.659856 |
|
||
| 7 2 | 2 1 | 26 | | 0.229489 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 25 12 1 1 | 25 36 | 5975 | 0.006124 |
|
||
| 5 3 1 2 | 26 12 1 1 | 26 36 | 5976 | 0.006497 |
|
||
| 5 3 1 2 | 27 12 1 1 | 27 36 | 5977 | -0.006886 |
|
||
| 5 3 1 2 | 1 12 2 1 | 29 36 | 5979 | -0.005557 |
|
||
| 5 3 1 2 | 13 12 2 1 | 41 36 | 5991 | -0.008410 |
|
||
| 5 3 1 2 | 14 12 2 1 | 42 36 | 5992 | 0.006762 |
|
||
| 5 3 1 2 | 16 12 2 1 | 44 36 | 5994 | 0.006709 |
|
||
| 7 3 3 2 | 9 11 1 1 | 109 35 | 5889 | 0.006717 |
|
||
| 7 3 3 2 | 10 11 1 1 | 110 35 | 5890 | 0.006334 |
|
||
| 1 3 5 2 | 1 11 1 1 | 117 35 | 5897 | 0.006971 |
|
||
| 1 3 5 2 | 10 11 1 1 | 126 35 | 5906 | -0.009503 |
|
||
| 1 3 5 2 | 11 11 1 1 | 127 35 | 5907 | 0.006749 |
|
||
| 1 3 5 2 | 12 11 1 1 | 128 35 | 5908 | 0.007340 |
|
||
| 1 3 5 2 | 13 11 1 1 | 129 35 | 5909 | 0.005722 |
|
||
| 1 3 5 2 | 25 11 1 1 | 141 35 | 5921 | 0.013778 |
|
||
| 1 3 5 2 | 26 11 1 1 | 142 35 | 5922 | -0.006915 |
|
||
| 1 3 5 2 | 27 11 1 1 | 143 35 | 5923 | 0.007340 |
|
||
| 1 3 5 2 | 1 11 2 1 | 144 35 | 5924 | -0.007840 |
|
||
| 1 3 5 2 | 20 11 2 1 | 163 35 | 5943 | 0.007120 |
|
||
| 5 2 1 3 | 11 3 2 1 | 39 42 | 7009 | -0.006717 |
|
||
| 5 2 1 3 | 12 3 2 1 | 40 42 | 7010 | -0.006334 |
|
||
| 5 2 1 3 | 19 3 2 1 | 47 42 | 7017 | -0.006970 |
|
||
| 5 2 1 3 | 28 3 2 1 | 56 42 | 7026 | -0.013778 |
|
||
| 5 2 1 3 | 1 3 3 1 | 57 42 | 7027 | 0.006915 |
|
||
| 5 2 1 3 | 2 3 3 1 | 58 42 | 7028 | -0.007340 |
|
||
| 5 2 1 3 | 3 3 3 1 | 59 42 | 7029 | 0.007840 |
|
||
| 5 2 1 3 | 15 3 3 1 | 71 42 | 7041 | 0.009503 |
|
||
| 5 2 1 3 | 16 3 3 1 | 72 42 | 7042 | -0.006749 |
|
||
| 5 2 1 3 | 17 3 3 1 | 73 42 | 7043 | -0.007340 |
|
||
| 5 2 1 3 | 18 3 3 1 | 74 42 | 7044 | -0.005722 |
|
||
| 6 2 2 3 | 9 3 1 1 | 93 42 | 7063 | -0.007120 |
|
||
| 1 2 5 3 | 10 3 1 1 | 126 42 | 7096 | 0.008410 |
|
||
| 1 2 5 3 | 11 3 1 1 | 127 42 | 7097 | -0.006762 |
|
||
| 1 2 5 3 | 13 3 1 1 | 129 42 | 7099 | -0.006709 |
|
||
| 1 2 5 3 | 24 3 1 1 | 140 42 | 7110 | -0.006124 |
|
||
| 1 2 5 3 | 25 3 1 1 | 141 42 | 7111 | -0.006497 |
|
||
| 1 2 5 3 | 26 3 1 1 | 142 42 | 7112 | 0.006886 |
|
||
| 1 2 5 3 | 1 3 2 1 | 144 42 | 7114 | 0.005557 |
|
||
| 6 3 1 1 | 3 2 1 2 | 3 17 | 13727 | 0.006731 |
|
||
| 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | 0.014274 |
|
||
| 6 3 1 1 | 15 2 1 2 | 15 17 | 13739 | 0.010776 |
|
||
| 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | 0.014274 |
|
||
| 6 3 1 1 | 12 2 2 2 | 28 17 | 13752 | 0.010776 |
|
||
| 6 3 1 1 | 12 3 1 2 | 12 18 | 13850 | -0.005764 |
|
||
| 6 3 1 1 | 6 3 2 2 | 22 18 | 13860 | -0.005764 |
|
||
| 6 3 1 1 | 2 3 3 3 | 34 33 | 15582 | -0.005561 |
|
||
| 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | 0.008831 |
|
||
| 5 3 2 1 | 18 2 1 2 | 66 17 | 13790 | -0.009201 |
|
||
| 2 3 5 1 | 14 1 1 2 | 98 16 | 13708 | -0.006427 |
|
||
| 2 3 5 1 | 3 1 2 2 | 102 16 | 13712 | -0.006704 |
|
||
| 2 3 5 1 | 15 1 2 2 | 114 16 | 13724 | -0.005556 |
|
||
| 2 3 5 1 | 12 2 1 3 | 96 32 | 15530 | 0.012193 |
|
||
| 2 3 5 1 | 14 2 1 3 | 98 32 | 15532 | 0.005664 |
|
||
| 2 3 5 1 | 7 2 2 3 | 106 32 | 15540 | 0.012193 |
|
||
| 2 3 5 1 | 14 2 2 3 | 113 32 | 15547 | 0.005664 |
|
||
| 5 4 2 2 | 12 5 1 1 | 60 50 | 17546 | 0.005760 |
|
||
| 5 4 2 2 | 22 5 1 1 | 70 50 | 17556 | 0.005760 |
|
||
| 5 4 2 2 | 8 7 1 1 | 56 52 | 17770 | 0.006079 |
|
||
| 5 4 2 2 | 18 7 1 1 | 66 52 | 17780 | 0.006079 |
|
||
| 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | -0.013690 |
|
||
| 2 4 5 2 | 11 6 2 1 | 110 51 | 17710 | 0.006373 |
|
||
| 5 1 2 3 | 11 23 1 1 | 59 76 | 20509 | -0.013690 |
|
||
| 5 1 2 3 | 12 23 1 1 | 60 76 | 20510 | 0.006373 |
|
||
| 5 1 2 3 | 9 24 1 1 | 57 77 | 20621 | -0.008966 |
|
||
| 2 1 5 3 | 2 2 2 1 | 101 55 | 18157 | -0.008966 |
|
||
| 6 7 1 5 | 11 4 1 2 | 11 100 | 23197 | 0.006071 |
|
||
| 7 2 1 1 | 3 2 1 2 | 3 17 | 26495 | -0.006731 |
|
||
| 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | 0.014274 |
|
||
| 7 2 1 1 | 4 2 2 2 | 20 17 | 26512 | 0.010776 |
|
||
| 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | -0.014274 |
|
||
| 7 2 1 1 | 10 2 3 2 | 42 17 | 26534 | -0.010776 |
|
||
| 7 2 1 1 | 14 3 1 2 | 14 18 | 26620 | -0.005764 |
|
||
| 7 2 1 1 | 7 3 3 2 | 39 18 | 26645 | 0.005764 |
|
||
| 7 2 1 1 | 9 3 1 3 | 9 33 | 28325 | -0.012192 |
|
||
| 7 2 1 1 | 11 3 1 3 | 11 33 | 28327 | -0.005664 |
|
||
| 7 2 1 1 | 2 3 3 3 | 34 33 | 28350 | 0.005561 |
|
||
| 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | -0.008830 |
|
||
| 5 2 3 1 | 10 2 1 2 | 66 17 | 26558 | 0.009201 |
|
||
| 3 2 5 1 | 14 1 1 2 | 98 16 | 26476 | 0.006427 |
|
||
| 3 2 5 1 | 3 1 2 2 | 102 16 | 26480 | 0.006704 |
|
||
| 3 2 5 1 | 15 1 2 2 | 114 16 | 26492 | 0.005556 |
|
||
| 3 2 5 1 | 14 2 1 3 | 98 32 | 28300 | 0.012193 |
|
||
| 3 2 5 1 | 6 2 2 3 | 105 32 | 28307 | 0.005664 |
|
||
| 7 1 1 2 | 1 4 1 1 | 1 49 | 30141 | 0.013690 |
|
||
| 7 1 1 2 | 2 4 1 1 | 2 49 | 30142 | -0.006373 |
|
||
| 7 1 1 2 | 14 13 3 1 | 46 58 | 31212 | 0.005760 |
|
||
| 7 1 1 2 | 10 15 3 1 | 42 60 | 31436 | 0.006079 |
|
||
| 5 1 3 2 | 15 13 1 1 | 71 58 | 31237 | -0.005760 |
|
||
| 5 1 3 2 | 11 15 1 1 | 67 60 | 31461 | -0.006079 |
|
||
| 3 1 5 2 | 14 4 2 1 | 113 49 | 30253 | 0.008966 |
|
||
| 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | -0.013690 |
|
||
| 3 1 5 2 | 10 14 1 1 | 94 59 | 31374 | 0.006373 |
|
||
| 3 1 5 2 | 1 18 1 1 | 85 63 | 31821 | -0.008966 |
|
||
| 7 6 1 5 | 11 4 1 2 | 11 100 | 35965 | -0.006072 |
|
||
| 8 1 1 1 | 6 3 1 3 | 6 57 | 41474 | 0.006717 |
|
||
| 8 1 1 1 | 2 3 2 3 | 10 57 | 41478 | 0.006334 |
|
||
| 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | 0.015068 |
|
||
| 8 1 1 1 | 2 4 1 3 | 2 58 | 41542 | -0.007926 |
|
||
| 8 1 1 1 | 3 4 1 3 | 3 58 | 41543 | -0.008508 |
|
||
| 8 1 1 1 | 4 4 1 3 | 4 58 | 41544 | -0.007340 |
|
||
| 8 1 1 1 | 5 4 1 3 | 5 58 | 41545 | 0.005814 |
|
||
| 8 1 1 1 | 1 6 2 3 | 9 60 | 41693 | 0.006244 |
|
||
| 8 1 1 1 | 8 6 3 3 | 24 60 | 41708 | 0.008237 |
|
||
| 7 1 2 1 | 7 3 1 3 | 31 57 | 41499 | 0.008066 |
|
||
| 7 1 2 1 | 8 3 1 3 | 32 57 | 41500 | 0.011510 |
|
||
| 7 1 2 1 | 9 3 1 3 | 33 57 | 41501 | 0.006971 |
|
||
| 7 1 2 1 | 10 3 1 3 | 34 57 | 41502 | -0.007871 |
|
||
| 7 1 2 1 | 11 3 1 3 | 35 57 | 41503 | -0.008818 |
|
||
| 6 1 3 1 | 4 4 1 3 | 44 58 | 41584 | -0.010002 |
|
||
| 6 1 3 1 | 6 4 1 3 | 46 58 | 41586 | -0.010219 |
|
||
| 6 1 3 1 | 7 4 1 3 | 47 58 | 41587 | -0.007120 |
|
||
| 6 1 3 1 | 9 4 1 3 | 49 58 | 41589 | 0.006699 |
|
||
| 6 1 3 1 | 14 5 1 3 | 54 59 | 41666 | 0.010378 |
|
||
| 6 1 3 1 | 7 8 1 3 | 47 62 | 41875 | 0.005616 |
|
||
| 4 1 5 1 | 2 3 1 3 | 58 57 | 41526 | 0.019808 |
|
||
| 4 1 5 1 | 3 3 1 3 | 59 57 | 41527 | -0.012202 |
|
||
| 4 1 5 1 | 4 3 1 3 | 60 57 | 41528 | -0.008342 |
|
||
| 4 1 5 1 | 5 3 1 3 | 61 57 | 41529 | 0.007340 |
|
||
| 4 1 5 1 | 6 3 1 3 | 62 57 | 41530 | 0.007931 |
|
||
| 4 1 5 1 | 2 5 1 3 | 58 59 | 41670 | -0.005723 |
|
||
| 4 1 5 1 | 3 6 2 3 | 67 60 | 41751 | -0.007816 |
|
||
| 8 2 1 2 | 6 13 2 1 | 14 94 | 44146 | 0.006717 |
|
||
| 8 2 1 2 | 2 13 3 1 | 18 94 | 44150 | 0.006334 |
|
||
| 8 2 1 2 | 1 14 2 1 | 9 95 | 44213 | -0.019808 |
|
||
| 8 2 1 2 | 2 14 2 1 | 10 95 | 44214 | 0.012202 |
|
||
| 8 2 1 2 | 3 14 2 1 | 11 95 | 44215 | 0.008342 |
|
||
| 8 2 1 2 | 4 14 2 1 | 12 95 | 44216 | -0.007340 |
|
||
| 8 2 1 2 | 5 14 2 1 | 13 95 | 44217 | -0.007931 |
|
||
| 7 2 2 2 | 15 13 1 1 | 39 94 | 44171 | -0.008064 |
|
||
| 7 2 2 2 | 16 13 1 1 | 40 94 | 44172 | -0.011510 |
|
||
| 6 2 3 2 | 1 13 1 1 | 41 94 | 44173 | 0.006971 |
|
||
| 6 2 3 2 | 2 13 1 1 | 42 94 | 44174 | 0.007872 |
|
||
| 6 2 3 2 | 3 13 1 1 | 43 94 | 44175 | 0.008818 |
|
||
| 6 2 3 2 | 12 14 1 1 | 52 95 | 44256 | 0.010001 |
|
||
| 6 2 3 2 | 14 14 1 1 | 54 95 | 44258 | 0.010220 |
|
||
| 6 2 3 2 | 15 14 1 1 | 55 95 | 44259 | -0.007120 |
|
||
| 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | -0.015067 |
|
||
| 4 2 5 2 | 3 13 2 1 | 67 94 | 44199 | 0.007927 |
|
||
| 4 2 5 2 | 4 13 2 1 | 68 94 | 44200 | 0.008509 |
|
||
| 4 2 5 2 | 5 13 2 1 | 69 94 | 44201 | 0.007340 |
|
||
| 4 2 5 2 | 6 13 2 1 | 70 94 | 44202 | -0.005814 |
|
||
| 4 2 5 2 | 1 14 1 1 | 57 95 | 44261 | -0.006699 |
|
||
| 4 2 5 2 | 6 15 1 1 | 62 96 | 44338 | -0.010379 |
|
||
| 4 2 5 2 | 2 15 2 1 | 66 96 | 44342 | 0.005723 |
|
||
| 8 3 1 3 | 1 1 3 1 | 17 97 | 44365 | -0.008237 |
|
||
| 8 3 1 3 | 3 2 1 1 | 3 98 | 44423 | 0.007817 |
|
||
| 7 3 2 3 | 8 1 1 1 | 32 97 | 44380 | -0.006245 |
|
||
| 7 3 2 3 | 16 3 1 1 | 40 99 | 44532 | -0.005616 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9936
|
||
|
||
Printed all single excitations greater than 0.198070
|
||
|
||
Printed all double excitations greater than 0.005543
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.5072 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7698 %
|
||
|
||
Double Excitation Contribution : 2.2302 %
|
||
|
||
||T1||/||T2|| : 6.6211
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 41 | | 0.665186 |
|
||
| 6 3 | 2 1 | 42 | | -0.211201 |
|
||
| 7 2 | 1 1 | 25 | | 0.665190 |
|
||
| 7 2 | 2 1 | 26 | | -0.211202 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 1 3 3 3 | 33 33 | 15581 | 0.031276 |
|
||
| 7 2 1 1 | 1 3 3 3 | 33 33 | 28349 | 0.031275 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9880
|
||
|
||
Printed all single excitations greater than 0.197757
|
||
|
||
Printed all double excitations greater than 0.029868
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.9149 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.5181 %
|
||
|
||
Double Excitation Contribution : 3.4819 %
|
||
|
||
||T1||/||T2|| : 5.2649
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 41 | | -0.222245 |
|
||
| 6 3 | 2 1 | 42 | | -0.652679 |
|
||
| 7 2 | 1 1 | 25 | | 0.222303 |
|
||
| 7 2 | 2 1 | 26 | | 0.652867 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 25 12 1 1 | 25 36 | 5975 | 0.013508 |
|
||
| 5 3 1 2 | 12 12 2 1 | 40 36 | 5990 | -0.010310 |
|
||
| 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | -0.020608 |
|
||
| 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | 0.023128 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | -0.023135 |
|
||
| 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | 0.020602 |
|
||
| 1 2 5 3 | 9 3 1 1 | 125 42 | 7095 | 0.010313 |
|
||
| 1 2 5 3 | 24 3 1 1 | 140 42 | 7110 | -0.013506 |
|
||
| 6 3 1 1 | 12 3 1 2 | 12 18 | 13850 | -0.012486 |
|
||
| 6 3 1 1 | 13 3 1 2 | 13 18 | 13851 | -0.010805 |
|
||
| 6 3 1 1 | 6 3 2 2 | 22 18 | 13860 | -0.012486 |
|
||
| 6 3 1 1 | 10 3 2 2 | 26 18 | 13864 | -0.010805 |
|
||
| 6 3 1 1 | 2 3 3 3 | 34 33 | 15582 | 0.019592 |
|
||
| 6 3 1 1 | 15 4 2 3 | 31 34 | 15693 | -0.020606 |
|
||
| 5 3 2 1 | 18 2 1 2 | 66 17 | 13790 | 0.010777 |
|
||
| 5 3 2 1 | 15 3 1 2 | 63 18 | 13901 | -0.017534 |
|
||
| 2 3 5 1 | 5 2 2 3 | 104 32 | 15538 | 0.012095 |
|
||
| 6 4 1 2 | 1 4 1 1 | 1 49 | 17373 | 0.017605 |
|
||
| 2 4 5 2 | 14 4 2 1 | 113 49 | 17485 | 0.011088 |
|
||
| 7 2 1 1 | 14 3 1 2 | 14 18 | 26620 | -0.012488 |
|
||
| 7 2 1 1 | 2 3 2 2 | 18 18 | 26624 | -0.010809 |
|
||
| 7 2 1 1 | 7 3 3 2 | 39 18 | 26645 | 0.012488 |
|
||
| 7 2 1 1 | 8 3 3 2 | 40 18 | 26646 | 0.010808 |
|
||
| 7 2 1 1 | 2 3 3 3 | 34 33 | 28350 | -0.019589 |
|
||
| 7 2 1 1 | 15 4 2 3 | 31 34 | 28461 | 0.020609 |
|
||
| 5 2 3 1 | 10 2 1 2 | 66 17 | 26558 | -0.010775 |
|
||
| 5 2 3 1 | 7 3 1 2 | 63 18 | 26669 | 0.017539 |
|
||
| 3 2 5 1 | 12 2 1 3 | 96 32 | 28298 | -0.012098 |
|
||
| 3 1 5 2 | 15 11 1 1 | 99 56 | 31037 | -0.017602 |
|
||
| 3 1 5 2 | 13 12 1 1 | 97 57 | 31149 | -0.011085 |
|
||
| 8 1 1 1 | 7 3 1 3 | 7 57 | 41475 | -0.007518 |
|
||
| 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | -0.032400 |
|
||
| 8 1 1 1 | 2 4 1 3 | 2 58 | 41542 | 0.007945 |
|
||
| 8 1 1 1 | 3 4 1 3 | 3 58 | 41543 | 0.016201 |
|
||
| 8 1 1 1 | 1 6 2 3 | 9 60 | 41693 | -0.027868 |
|
||
| 8 1 1 1 | 2 6 2 3 | 10 60 | 41694 | 0.011846 |
|
||
| 8 1 1 1 | 3 6 2 3 | 11 60 | 41695 | 0.011630 |
|
||
| 8 1 1 1 | 8 6 3 3 | 24 60 | 41708 | -0.024672 |
|
||
| 7 1 2 1 | 7 3 1 3 | 31 57 | 41499 | -0.032102 |
|
||
| 7 1 2 1 | 8 3 1 3 | 32 57 | 41500 | -0.019713 |
|
||
| 7 1 2 1 | 11 3 1 3 | 35 57 | 41503 | 0.017870 |
|
||
| 7 1 2 1 | 1 6 1 3 | 25 60 | 41709 | 0.008967 |
|
||
| 7 1 2 1 | 2 6 1 3 | 26 60 | 41710 | 0.011971 |
|
||
| 6 1 3 1 | 4 4 1 3 | 44 58 | 41584 | 0.028074 |
|
||
| 6 1 3 1 | 5 4 1 3 | 45 58 | 41585 | 0.011333 |
|
||
| 6 1 3 1 | 6 4 1 3 | 46 58 | 41586 | 0.017356 |
|
||
| 6 1 3 1 | 9 4 1 3 | 49 58 | 41589 | -0.007490 |
|
||
| 6 1 3 1 | 14 5 1 3 | 54 59 | 41666 | -0.019335 |
|
||
| 6 1 3 1 | 15 5 1 3 | 55 59 | 41667 | -0.016715 |
|
||
| 4 1 5 1 | 2 3 1 3 | 58 57 | 41526 | -0.034927 |
|
||
| 4 1 5 1 | 3 3 1 3 | 59 57 | 41527 | 0.008819 |
|
||
| 4 1 5 1 | 4 3 1 3 | 60 57 | 41528 | 0.016023 |
|
||
| 4 1 5 1 | 1 5 1 3 | 57 59 | 41669 | 0.008110 |
|
||
| 4 1 5 1 | 2 5 1 3 | 58 59 | 41670 | 0.012946 |
|
||
| 4 1 5 1 | 3 6 2 3 | 67 60 | 41751 | 0.019261 |
|
||
| 4 1 5 1 | 5 6 2 3 | 69 60 | 41753 | 0.014324 |
|
||
| 4 1 5 1 | 8 6 2 3 | 72 60 | 41756 | -0.007478 |
|
||
| 8 2 1 2 | 7 13 2 1 | 15 94 | 44147 | 0.007516 |
|
||
| 8 2 1 2 | 1 14 2 1 | 9 95 | 44213 | 0.034915 |
|
||
| 8 2 1 2 | 2 14 2 1 | 10 95 | 44214 | -0.008817 |
|
||
| 8 2 1 2 | 3 14 2 1 | 11 95 | 44215 | -0.016018 |
|
||
| 7 2 2 2 | 15 13 1 1 | 39 94 | 44171 | 0.032092 |
|
||
| 7 2 2 2 | 16 13 1 1 | 40 94 | 44172 | 0.019707 |
|
||
| 6 2 3 2 | 3 13 1 1 | 43 94 | 44175 | -0.017864 |
|
||
| 6 2 3 2 | 12 14 1 1 | 52 95 | 44256 | -0.028066 |
|
||
| 6 2 3 2 | 13 14 1 1 | 53 95 | 44257 | -0.011330 |
|
||
| 6 2 3 2 | 14 14 1 1 | 54 95 | 44258 | -0.017350 |
|
||
| 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | 0.032389 |
|
||
| 4 2 5 2 | 3 13 2 1 | 67 94 | 44199 | -0.007943 |
|
||
| 4 2 5 2 | 4 13 2 1 | 68 94 | 44200 | -0.016195 |
|
||
| 4 2 5 2 | 1 14 1 1 | 57 95 | 44261 | 0.007488 |
|
||
| 4 2 5 2 | 6 15 1 1 | 62 96 | 44338 | 0.019330 |
|
||
| 4 2 5 2 | 7 15 1 1 | 63 96 | 44339 | 0.016710 |
|
||
| 4 2 5 2 | 1 15 2 1 | 65 96 | 44341 | -0.008106 |
|
||
| 4 2 5 2 | 2 15 2 1 | 66 96 | 44342 | -0.012942 |
|
||
| 8 3 1 3 | 1 1 3 1 | 17 97 | 44365 | 0.024665 |
|
||
| 8 3 1 3 | 2 1 3 1 | 18 97 | 44366 | -0.008964 |
|
||
| 8 3 1 3 | 3 1 3 1 | 19 97 | 44367 | -0.011969 |
|
||
| 8 3 1 3 | 3 2 1 1 | 3 98 | 44423 | -0.019256 |
|
||
| 8 3 1 3 | 5 2 1 1 | 5 98 | 44425 | -0.014319 |
|
||
| 8 3 1 3 | 8 2 1 1 | 8 98 | 44428 | 0.007476 |
|
||
| 7 3 2 3 | 8 1 1 1 | 32 97 | 44380 | 0.027860 |
|
||
| 7 3 2 3 | 9 1 1 1 | 33 97 | 44381 | -0.011842 |
|
||
| 7 3 2 3 | 10 1 1 1 | 34 97 | 44382 | -0.011627 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9885
|
||
|
||
Printed all single excitations greater than 0.196487
|
||
|
||
Printed all double excitations greater than 0.007464
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 98992
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 25
|
||
Start vector guessed from diagonal
|
||
... selected element no. 41
|
||
Start vector guessed from diagonal
|
||
... selected element no. 26
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5209694606 14.1763001536
|
||
2 0.5555568703 15.1174714474
|
||
3 0.9397247527 25.5712112982
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -108.771113130448100
|
||
@@ 8 2 -108.736525720762003
|
||
@@ 8 3 -108.352357838299554
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.1763 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4720 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1345 % / 0.3934 %
|
||
|
||
||T1||/||T2|| : 13.7262
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 41 | | 0.654142 |
|
||
| 6 3 | 2 1 | 42 | | -0.253237 |
|
||
| 7 2 | 1 1 | 25 | | 0.654153 |
|
||
| 7 2 | 2 1 | 26 | | -0.253242 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 26 12 1 1 | 26 36 | (-) 5976 | -0.003181 |
|
||
| 5 3 1 2 | 27 12 1 1 | 27 36 | (-) 5977 | 0.002951 |
|
||
| 5 3 1 2 | 13 12 2 1 | 41 36 | (-) 5991 | -0.003670 |
|
||
| 5 3 1 2 | 14 12 2 1 | 42 36 | (-) 5992 | 0.003589 |
|
||
| 5 3 1 2 | 16 12 2 1 | 44 36 | (-) 5994 | 0.003144 |
|
||
| 7 3 3 2 | 9 11 1 1 | 109 35 | (+) 5889 | -0.003342 |
|
||
| 1 3 5 2 | 10 11 1 1 | 126 35 | (-) 5906 | 0.004354 |
|
||
| 1 3 5 2 | 11 11 1 1 | 127 35 | (-) 5907 | -0.003454 |
|
||
| 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | 0.005357 |
|
||
| 1 3 5 2 | 26 11 1 1 | 142 35 | (-) 5922 | -0.003902 |
|
||
| 1 3 5 2 | 1 11 2 1 | 144 35 | (-) 5924 | -0.003226 |
|
||
| 5 2 1 3 | 11 3 2 1 | 39 42 | (+) 7009 | -0.003342 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | 0.007683 |
|
||
| 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | 0.005358 |
|
||
| 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | -0.007025 |
|
||
| 5 2 1 3 | 1 3 3 1 | 57 42 | (-) 7027 | -0.003902 |
|
||
| 5 2 1 3 | 3 3 3 1 | 59 42 | (-) 7029 | -0.003226 |
|
||
| 5 2 1 3 | 4 3 3 1 | 60 42 | (+) 7030 | 0.002912 |
|
||
| 5 2 1 3 | 15 3 3 1 | 71 42 | (-) 7041 | 0.004353 |
|
||
| 5 2 1 3 | 16 3 3 1 | 72 42 | (-) 7042 | -0.003454 |
|
||
| 1 2 5 3 | 10 3 1 1 | 126 42 | (+) 7096 | -0.003717 |
|
||
| 1 2 5 3 | 10 3 1 1 | 126 42 | (-) 7096 | -0.003671 |
|
||
| 1 2 5 3 | 11 3 1 1 | 127 42 | (-) 7097 | 0.003590 |
|
||
| 1 2 5 3 | 13 3 1 1 | 129 42 | (-) 7099 | 0.003144 |
|
||
| 1 2 5 3 | 25 3 1 1 | 141 42 | (-) 7111 | -0.003180 |
|
||
| 1 2 5 3 | 26 3 1 1 | 142 42 | (-) 7112 | 0.002950 |
|
||
| 6 3 1 1 | 3 2 1 2 | 3 17 | (-) 13727 | -0.003251 |
|
||
| 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.006697 |
|
||
| 6 3 1 1 | 15 2 1 2 | 15 17 | (-) 13739 | -0.005240 |
|
||
| 6 3 1 1 | 8 2 2 2 | 24 17 | (-) 13748 | -0.004218 |
|
||
| 6 3 1 1 | 12 2 2 2 | 28 17 | (-) 13752 | -0.003990 |
|
||
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.004223 |
|
||
| 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | 0.004346 |
|
||
| 2 3 5 1 | 14 1 1 2 | 98 16 | (-) 13708 | 0.003124 |
|
||
| 2 3 5 1 | 3 1 2 2 | 102 16 | (-) 13712 | 0.003267 |
|
||
| 2 3 5 1 | 12 2 1 3 | 96 32 | (-) 15530 | -0.005379 |
|
||
| 6 4 1 2 | 1 4 1 1 | 1 49 | (+) 17373 | -0.003907 |
|
||
| 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | 0.003413 |
|
||
| 5 4 2 2 | 22 5 1 1 | 70 50 | (-) 17556 | 0.002910 |
|
||
| 5 4 2 2 | 18 7 1 1 | 66 52 | (-) 17780 | 0.003015 |
|
||
| 2 4 5 2 | 12 5 2 1 | 111 50 | (+) 17597 | -0.004928 |
|
||
| 2 4 5 2 | 12 5 2 1 | 111 50 | (-) 17597 | 0.005222 |
|
||
| 2 4 5 2 | 13 5 2 1 | 112 50 | (-) 17598 | -0.003175 |
|
||
| 2 4 5 2 | 10 6 2 1 | 109 51 | (+) 17709 | 0.003098 |
|
||
| 2 4 5 2 | 8 7 2 1 | 107 52 | (-) 17821 | 0.003230 |
|
||
| 2 4 5 2 | 6 8 2 1 | 105 53 | (-) 17933 | -0.003542 |
|
||
| 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.006176 |
|
||
| 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | 0.004311 |
|
||
| 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 26495 | -0.003251 |
|
||
| 7 2 1 1 | 16 2 1 2 | 16 17 | (-) 26508 | 0.004218 |
|
||
| 7 2 1 1 | 4 2 2 2 | 20 17 | (-) 26512 | 0.003991 |
|
||
| 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.006697 |
|
||
| 7 2 1 1 | 10 2 3 2 | 42 17 | (-) 26534 | -0.005241 |
|
||
| 7 2 1 1 | 9 3 1 3 | 9 33 | (-) 28325 | -0.005379 |
|
||
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.004223 |
|
||
| 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | 0.004347 |
|
||
| 3 2 5 1 | 14 1 1 2 | 98 16 | (-) 26476 | 0.003124 |
|
||
| 3 2 5 1 | 3 1 2 2 | 102 16 | (-) 26480 | 0.003268 |
|
||
| 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.006176 |
|
||
| 7 1 1 2 | 14 13 3 1 | 46 58 | (-) 31212 | -0.002910 |
|
||
| 7 1 1 2 | 10 15 3 1 | 42 60 | (-) 31436 | -0.003015 |
|
||
| 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | 0.004311 |
|
||
| 3 1 5 2 | 15 11 1 1 | 99 56 | (+) 31037 | -0.003908 |
|
||
| 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | 0.003412 |
|
||
| 3 1 5 2 | 11 13 1 1 | 95 58 | (+) 31261 | -0.004928 |
|
||
| 3 1 5 2 | 11 13 1 1 | 95 58 | (-) 31261 | 0.005222 |
|
||
| 3 1 5 2 | 12 13 1 1 | 96 58 | (-) 31262 | -0.003175 |
|
||
| 3 1 5 2 | 9 14 1 1 | 93 59 | (+) 31373 | -0.003098 |
|
||
| 3 1 5 2 | 7 15 1 1 | 91 60 | (-) 31485 | 0.003229 |
|
||
| 3 1 5 2 | 5 16 1 1 | 89 61 | (-) 31597 | -0.003542 |
|
||
| 8 1 1 1 | 5 3 1 3 | 5 57 | (+) 41473 | 0.002999 |
|
||
| 8 1 1 1 | 6 3 1 3 | 6 57 | (+) 41474 | 0.003593 |
|
||
| 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | 0.003296 |
|
||
| 8 1 1 1 | 7 3 1 3 | 7 57 | (+) 41475 | -0.003905 |
|
||
| 8 1 1 1 | 2 3 2 3 | 10 57 | (-) 41478 | 0.003135 |
|
||
| 8 1 1 1 | 1 4 1 3 | 1 58 | (-) 41541 | 0.006942 |
|
||
| 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | -0.003771 |
|
||
| 8 1 1 1 | 3 4 1 3 | 3 58 | (-) 41543 | -0.003948 |
|
||
| 8 1 1 1 | 4 4 1 3 | 4 58 | (-) 41544 | -0.003621 |
|
||
| 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | 0.003759 |
|
||
| 7 1 2 1 | 7 3 1 3 | 31 57 | (+) 41499 | -0.003909 |
|
||
| 7 1 2 1 | 7 3 1 3 | 31 57 | (-) 41499 | 0.003541 |
|
||
| 7 1 2 1 | 8 3 1 3 | 32 57 | (+) 41500 | -0.003877 |
|
||
| 7 1 2 1 | 8 3 1 3 | 32 57 | (-) 41500 | 0.005378 |
|
||
| 7 1 2 1 | 9 3 1 3 | 33 57 | (-) 41501 | 0.003382 |
|
||
| 7 1 2 1 | 10 3 1 3 | 34 57 | (-) 41502 | -0.003817 |
|
||
| 7 1 2 1 | 11 3 1 3 | 35 57 | (+) 41503 | 0.003840 |
|
||
| 7 1 2 1 | 11 3 1 3 | 35 57 | (-) 41503 | -0.004073 |
|
||
| 6 1 3 1 | 4 4 1 3 | 44 58 | (-) 41584 | -0.004556 |
|
||
| 6 1 3 1 | 6 4 1 3 | 46 58 | (-) 41586 | -0.004815 |
|
||
| 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | -0.003469 |
|
||
| 6 1 3 1 | 9 4 1 3 | 49 58 | (-) 41589 | 0.003212 |
|
||
| 6 1 3 1 | 14 5 1 3 | 54 59 | (+) 41666 | -0.003394 |
|
||
| 6 1 3 1 | 14 5 1 3 | 54 59 | (-) 41666 | 0.004858 |
|
||
| 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | 0.009598 |
|
||
| 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | -0.004852 |
|
||
| 4 1 5 1 | 4 3 1 3 | 60 57 | (-) 41528 | -0.004317 |
|
||
| 4 1 5 1 | 6 3 1 3 | 62 57 | (-) 41530 | 0.003273 |
|
||
| 4 1 5 1 | 3 6 2 3 | 67 60 | (-) 41751 | -0.003584 |
|
||
| 8 2 1 2 | 5 13 2 1 | 13 94 | (+) 44145 | 0.002999 |
|
||
| 8 2 1 2 | 6 13 2 1 | 14 94 | (+) 44146 | -0.003592 |
|
||
| 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | -0.003296 |
|
||
| 8 2 1 2 | 7 13 2 1 | 15 94 | (+) 44147 | -0.003905 |
|
||
| 8 2 1 2 | 2 13 3 1 | 18 94 | (-) 44150 | -0.003135 |
|
||
| 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | 0.009599 |
|
||
| 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | -0.004852 |
|
||
| 8 2 1 2 | 3 14 2 1 | 11 95 | (-) 44215 | -0.004317 |
|
||
| 8 2 1 2 | 5 14 2 1 | 13 95 | (-) 44217 | 0.003273 |
|
||
| 7 2 2 2 | 15 13 1 1 | 39 94 | (+) 44171 | -0.003909 |
|
||
| 7 2 2 2 | 15 13 1 1 | 39 94 | (-) 44171 | 0.003541 |
|
||
| 7 2 2 2 | 16 13 1 1 | 40 94 | (+) 44172 | -0.003877 |
|
||
| 7 2 2 2 | 16 13 1 1 | 40 94 | (-) 44172 | 0.005379 |
|
||
| 6 2 3 2 | 1 13 1 1 | 41 94 | (-) 44173 | -0.003382 |
|
||
| 6 2 3 2 | 2 13 1 1 | 42 94 | (-) 44174 | -0.003817 |
|
||
| 6 2 3 2 | 3 13 1 1 | 43 94 | (+) 44175 | 0.003840 |
|
||
| 6 2 3 2 | 3 13 1 1 | 43 94 | (-) 44175 | -0.004073 |
|
||
| 6 2 3 2 | 12 14 1 1 | 52 95 | (-) 44256 | -0.004556 |
|
||
| 6 2 3 2 | 14 14 1 1 | 54 95 | (-) 44258 | -0.004815 |
|
||
| 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | 0.003469 |
|
||
| 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | -0.007684 |
|
||
| 4 2 5 2 | 2 13 2 1 | 66 94 | (-) 44198 | 0.006944 |
|
||
| 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | -0.003771 |
|
||
| 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | 0.007025 |
|
||
| 4 2 5 2 | 4 13 2 1 | 68 94 | (-) 44200 | -0.003947 |
|
||
| 4 2 5 2 | 5 13 2 1 | 69 94 | (-) 44201 | -0.003621 |
|
||
| 4 2 5 2 | 7 13 2 1 | 71 94 | (+) 44203 | -0.002911 |
|
||
| 4 2 5 2 | 1 14 1 1 | 57 95 | (-) 44261 | 0.003212 |
|
||
| 4 2 5 2 | 6 15 1 1 | 62 96 | (+) 44338 | -0.003395 |
|
||
| 4 2 5 2 | 6 15 1 1 | 62 96 | (-) 44338 | 0.004859 |
|
||
| 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | 0.003760 |
|
||
| 8 3 1 3 | 2 1 3 1 | 18 97 | (+) 44366 | 0.003717 |
|
||
| 8 3 1 3 | 3 2 1 1 | 3 98 | (-) 44423 | -0.003585 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9932
|
||
|
||
|
||
Printed all single excitations greater than 0.199471
|
||
|
||
|
||
Printed all double excitations greater than 0.002906
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.1175 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3025 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1677 % / 0.5298 %
|
||
|
||
||T1||/||T2|| : 11.9318
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 41 | | -0.663865 |
|
||
| 6 3 | 2 1 | 42 | | 0.231122 |
|
||
| 7 2 | 1 1 | 25 | | 0.663874 |
|
||
| 7 2 | 2 1 | 26 | | -0.231126 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 26 12 1 1 | 26 36 | (-) 5976 | -0.003721 |
|
||
| 5 3 1 2 | 12 12 2 1 | 40 36 | (-) 5990 | 0.003935 |
|
||
| 5 3 1 2 | 13 12 2 1 | 41 36 | (-) 5991 | 0.003778 |
|
||
| 5 3 1 2 | 14 12 2 1 | 42 36 | (-) 5992 | -0.004091 |
|
||
| 5 3 1 2 | 16 12 2 1 | 44 36 | (-) 5994 | -0.003395 |
|
||
| 7 3 3 2 | 9 11 1 1 | 109 35 | (+) 5889 | 0.003801 |
|
||
| 7 3 3 2 | 9 11 1 1 | 109 35 | (-) 5889 | 0.003378 |
|
||
| 1 3 5 2 | 1 11 1 1 | 117 35 | (-) 5897 | 0.003506 |
|
||
| 1 3 5 2 | 10 11 1 1 | 126 35 | (-) 5906 | 0.005881 |
|
||
| 1 3 5 2 | 13 11 1 1 | 129 35 | (-) 5909 | -0.003346 |
|
||
| 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | -0.005830 |
|
||
| 1 3 5 2 | 26 11 1 1 | 142 35 | (-) 5922 | 0.003829 |
|
||
| 1 3 5 2 | 1 11 2 1 | 144 35 | (-) 5924 | 0.003483 |
|
||
| 1 3 5 2 | 20 11 2 1 | 163 35 | (-) 5943 | 0.003581 |
|
||
| 5 2 1 3 | 11 3 2 1 | 39 42 | (+) 7009 | -0.003802 |
|
||
| 5 2 1 3 | 11 3 2 1 | 39 42 | (-) 7009 | -0.003379 |
|
||
| 5 2 1 3 | 19 3 2 1 | 47 42 | (-) 7017 | -0.003506 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | 0.007857 |
|
||
| 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | 0.005830 |
|
||
| 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | -0.007759 |
|
||
| 5 2 1 3 | 1 3 3 1 | 57 42 | (-) 7027 | -0.003829 |
|
||
| 5 2 1 3 | 3 3 3 1 | 59 42 | (-) 7029 | -0.003483 |
|
||
| 5 2 1 3 | 15 3 3 1 | 71 42 | (-) 7041 | -0.005880 |
|
||
| 5 2 1 3 | 18 3 3 1 | 74 42 | (-) 7044 | 0.003346 |
|
||
| 6 2 2 3 | 9 3 1 1 | 93 42 | (-) 7063 | -0.003581 |
|
||
| 1 2 5 3 | 9 3 1 1 | 125 42 | (-) 7095 | -0.003935 |
|
||
| 1 2 5 3 | 10 3 1 1 | 126 42 | (+) 7096 | -0.004483 |
|
||
| 1 2 5 3 | 10 3 1 1 | 126 42 | (-) 7096 | -0.003778 |
|
||
| 1 2 5 3 | 11 3 1 1 | 127 42 | (-) 7097 | 0.004091 |
|
||
| 1 2 5 3 | 13 3 1 1 | 129 42 | (-) 7099 | 0.003395 |
|
||
| 1 2 5 3 | 25 3 1 1 | 141 42 | (-) 7111 | 0.003721 |
|
||
| 6 3 1 1 | 3 2 1 2 | 3 17 | (-) 13727 | 0.003386 |
|
||
| 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | 0.004454 |
|
||
| 6 3 1 1 | 15 2 1 2 | 15 17 | (-) 13739 | 0.004171 |
|
||
| 6 3 1 1 | 8 2 2 2 | 24 17 | (-) 13748 | 0.004454 |
|
||
| 6 3 1 1 | 12 2 2 2 | 28 17 | (-) 13752 | 0.004171 |
|
||
| 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | 0.015346 |
|
||
| 6 3 1 1 | 2 3 3 3 | 34 33 | (-) 15582 | -0.006886 |
|
||
| 6 3 1 1 | 15 4 2 3 | 31 34 | (-) 15693 | -0.006796 |
|
||
| 5 3 2 1 | 17 2 1 2 | 65 17 | (+) 13789 | -0.008884 |
|
||
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | 0.010717 |
|
||
| 5 3 2 1 | 18 2 1 2 | 66 17 | (+) 13790 | 0.004185 |
|
||
| 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | -0.006533 |
|
||
| 5 3 2 1 | 15 3 1 2 | 63 18 | (+) 13901 | 0.004185 |
|
||
| 5 3 2 1 | 15 3 1 2 | 63 18 | (-) 13901 | -0.005047 |
|
||
| 2 3 5 1 | 3 1 2 2 | 102 16 | (-) 13712 | -0.003372 |
|
||
| 6 4 1 2 | 1 4 1 1 | 1 49 | (+) 17373 | -0.004110 |
|
||
| 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | 0.003393 |
|
||
| 5 4 2 2 | 20 6 1 1 | 68 51 | (-) 17668 | -0.005298 |
|
||
| 2 4 5 2 | 12 5 2 1 | 111 50 | (+) 17597 | -0.005095 |
|
||
| 2 4 5 2 | 12 5 2 1 | 111 50 | (-) 17597 | 0.005340 |
|
||
| 2 4 5 2 | 8 7 2 1 | 107 52 | (-) 17821 | 0.003366 |
|
||
| 2 4 5 2 | 6 8 2 1 | 105 53 | (-) 17933 | -0.003597 |
|
||
| 6 1 1 3 | 8 23 1 1 | 8 76 | (+) 20458 | 0.003796 |
|
||
| 6 1 1 3 | 8 23 1 1 | 8 76 | (-) 20458 | -0.005298 |
|
||
| 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 26495 | -0.003386 |
|
||
| 7 2 1 1 | 16 2 1 2 | 16 17 | (-) 26508 | 0.004454 |
|
||
| 7 2 1 1 | 4 2 2 2 | 20 17 | (-) 26512 | 0.004171 |
|
||
| 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.004454 |
|
||
| 7 2 1 1 | 10 2 3 2 | 42 17 | (-) 26534 | -0.004171 |
|
||
| 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | -0.015346 |
|
||
| 7 2 1 1 | 2 3 3 3 | 34 33 | (-) 28350 | 0.006885 |
|
||
| 7 2 1 1 | 15 4 2 3 | 31 34 | (-) 28461 | 0.006797 |
|
||
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.010717 |
|
||
| 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | 0.006533 |
|
||
| 5 2 3 1 | 7 3 1 2 | 63 18 | (-) 26669 | 0.005047 |
|
||
| 3 2 5 1 | 3 1 2 2 | 102 16 | (-) 26480 | 0.003372 |
|
||
| 7 1 1 2 | 12 14 3 1 | 44 59 | (+) 31324 | -0.003796 |
|
||
| 7 1 1 2 | 12 14 3 1 | 44 59 | (-) 31324 | 0.005298 |
|
||
| 3 1 5 2 | 7 3 1 1 | 91 48 | (-) 30117 | 0.005298 |
|
||
| 3 1 5 2 | 15 11 1 1 | 99 56 | (+) 31037 | 0.004110 |
|
||
| 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | -0.003393 |
|
||
| 3 1 5 2 | 11 13 1 1 | 95 58 | (+) 31261 | 0.005095 |
|
||
| 3 1 5 2 | 11 13 1 1 | 95 58 | (-) 31261 | -0.005340 |
|
||
| 3 1 5 2 | 7 15 1 1 | 91 60 | (-) 31485 | -0.003365 |
|
||
| 3 1 5 2 | 5 16 1 1 | 89 61 | (-) 31597 | 0.003597 |
|
||
| 8 1 1 1 | 6 3 1 3 | 6 57 | (+) 41474 | 0.003802 |
|
||
| 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | 0.003379 |
|
||
| 8 1 1 1 | 7 3 1 3 | 7 57 | (+) 41475 | -0.004145 |
|
||
| 8 1 1 1 | 1 4 1 3 | 1 58 | (-) 41541 | 0.007260 |
|
||
| 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | -0.005036 |
|
||
| 8 1 1 1 | 3 4 1 3 | 3 58 | (-) 41543 | -0.003847 |
|
||
| 8 1 1 1 | 5 4 1 3 | 5 58 | (-) 41545 | 0.003526 |
|
||
| 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | 0.004992 |
|
||
| 7 1 2 1 | 7 3 1 3 | 31 57 | (+) 41499 | -0.004296 |
|
||
| 7 1 2 1 | 7 3 1 3 | 31 57 | (-) 41499 | 0.004053 |
|
||
| 7 1 2 1 | 8 3 1 3 | 32 57 | (+) 41500 | -0.004098 |
|
||
| 7 1 2 1 | 8 3 1 3 | 32 57 | (-) 41500 | 0.005787 |
|
||
| 7 1 2 1 | 9 3 1 3 | 33 57 | (-) 41501 | 0.003506 |
|
||
| 7 1 2 1 | 10 3 1 3 | 34 57 | (-) 41502 | -0.003960 |
|
||
| 7 1 2 1 | 11 3 1 3 | 35 57 | (+) 41503 | 0.004105 |
|
||
| 7 1 2 1 | 11 3 1 3 | 35 57 | (-) 41503 | -0.004432 |
|
||
| 6 1 3 1 | 4 4 1 3 | 44 58 | (-) 41584 | -0.005027 |
|
||
| 6 1 3 1 | 6 4 1 3 | 46 58 | (-) 41586 | -0.005137 |
|
||
| 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | -0.003581 |
|
||
| 6 1 3 1 | 9 4 1 3 | 49 58 | (-) 41589 | 0.003369 |
|
||
| 6 1 3 1 | 14 5 1 3 | 54 59 | (+) 41666 | -0.003742 |
|
||
| 6 1 3 1 | 14 5 1 3 | 54 59 | (-) 41666 | 0.005221 |
|
||
| 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | 0.010274 |
|
||
| 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | -0.005087 |
|
||
| 4 1 5 1 | 4 3 1 3 | 60 57 | (-) 41528 | -0.004623 |
|
||
| 4 1 5 1 | 6 3 1 3 | 62 57 | (-) 41530 | 0.003389 |
|
||
| 4 1 5 1 | 3 6 2 3 | 67 60 | (-) 41751 | -0.003931 |
|
||
| 8 2 1 2 | 6 13 2 1 | 14 94 | (+) 44146 | 0.003802 |
|
||
| 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | 0.003379 |
|
||
| 8 2 1 2 | 7 13 2 1 | 15 94 | (+) 44147 | 0.004145 |
|
||
| 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | -0.010274 |
|
||
| 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | 0.005087 |
|
||
| 8 2 1 2 | 3 14 2 1 | 11 95 | (-) 44215 | 0.004623 |
|
||
| 8 2 1 2 | 5 14 2 1 | 13 95 | (-) 44217 | -0.003389 |
|
||
| 7 2 2 2 | 15 13 1 1 | 39 94 | (+) 44171 | 0.004296 |
|
||
| 7 2 2 2 | 15 13 1 1 | 39 94 | (-) 44171 | -0.004051 |
|
||
| 7 2 2 2 | 16 13 1 1 | 40 94 | (+) 44172 | 0.004098 |
|
||
| 7 2 2 2 | 16 13 1 1 | 40 94 | (-) 44172 | -0.005787 |
|
||
| 6 2 3 2 | 1 13 1 1 | 41 94 | (-) 44173 | 0.003506 |
|
||
| 6 2 3 2 | 2 13 1 1 | 42 94 | (-) 44174 | 0.003960 |
|
||
| 6 2 3 2 | 3 13 1 1 | 43 94 | (+) 44175 | -0.004105 |
|
||
| 6 2 3 2 | 3 13 1 1 | 43 94 | (-) 44175 | 0.004432 |
|
||
| 6 2 3 2 | 12 14 1 1 | 52 95 | (-) 44256 | 0.005026 |
|
||
| 6 2 3 2 | 14 14 1 1 | 54 95 | (-) 44258 | 0.005138 |
|
||
| 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | -0.003581 |
|
||
| 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | 0.007857 |
|
||
| 4 2 5 2 | 2 13 2 1 | 66 94 | (-) 44198 | -0.007260 |
|
||
| 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | 0.005036 |
|
||
| 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | -0.007759 |
|
||
| 4 2 5 2 | 4 13 2 1 | 68 94 | (-) 44200 | 0.003847 |
|
||
| 4 2 5 2 | 6 13 2 1 | 70 94 | (-) 44202 | -0.003526 |
|
||
| 4 2 5 2 | 1 14 1 1 | 57 95 | (-) 44261 | -0.003369 |
|
||
| 4 2 5 2 | 6 15 1 1 | 62 96 | (+) 44338 | 0.003742 |
|
||
| 4 2 5 2 | 6 15 1 1 | 62 96 | (-) 44338 | -0.005221 |
|
||
| 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | -0.004993 |
|
||
| 8 3 1 3 | 2 1 3 1 | 18 97 | (+) 44366 | -0.004483 |
|
||
| 8 3 1 3 | 3 2 1 1 | 3 98 | (-) 44423 | 0.003932 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9960
|
||
|
||
|
||
Printed all single excitations greater than 0.199301
|
||
|
||
|
||
Printed all double excitations greater than 0.003341
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.5712 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8277 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3264 % / 0.8458 %
|
||
|
||
||T1||/||T2|| : 9.1818
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 41 | | 0.251295 |
|
||
| 6 3 | 2 1 | 42 | | 0.649553 |
|
||
| 7 2 | 1 1 | 25 | | 0.251315 |
|
||
| 7 2 | 2 1 | 26 | | 0.649603 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 25 12 1 1 | 25 36 | (-) 5975 | 0.006631 |
|
||
| 5 3 1 2 | 12 12 2 1 | 40 36 | (-) 5990 | 0.007376 |
|
||
| 1 3 5 2 | 9 11 1 1 | 125 35 | (-) 5905 | -0.008261 |
|
||
| 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | -0.010447 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | 0.005280 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | -0.010450 |
|
||
| 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | -0.005380 |
|
||
| 5 2 1 3 | 14 3 3 1 | 70 42 | (-) 7040 | -0.008259 |
|
||
| 1 2 5 3 | 9 3 1 1 | 125 42 | (+) 7095 | 0.016863 |
|
||
| 1 2 5 3 | 9 3 1 1 | 125 42 | (-) 7095 | 0.007376 |
|
||
| 1 2 5 3 | 11 3 1 1 | 127 42 | (+) 7097 | -0.008534 |
|
||
| 1 2 5 3 | 24 3 1 1 | 140 42 | (-) 7110 | 0.006631 |
|
||
| 6 3 1 1 | 12 3 1 2 | 12 18 | (-) 13850 | -0.005915 |
|
||
| 6 3 1 1 | 13 3 1 2 | 13 18 | (-) 13851 | -0.005284 |
|
||
| 6 3 1 1 | 6 3 2 2 | 22 18 | (-) 13860 | -0.005432 |
|
||
| 6 3 1 1 | 2 3 3 3 | 34 33 | (-) 15582 | 0.009809 |
|
||
| 6 3 1 1 | 15 4 2 3 | 31 34 | (-) 15693 | -0.010508 |
|
||
| 5 3 2 1 | 18 2 1 2 | 66 17 | (+) 13790 | -0.005669 |
|
||
| 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | 0.005602 |
|
||
| 5 3 2 1 | 15 3 1 2 | 63 18 | (+) 13901 | 0.005669 |
|
||
| 5 3 2 1 | 15 3 1 2 | 63 18 | (-) 13901 | -0.008836 |
|
||
| 2 3 5 1 | 5 2 2 3 | 104 32 | (-) 15538 | -0.005438 |
|
||
| 6 4 1 2 | 1 4 1 1 | 1 49 | (+) 17373 | -0.005417 |
|
||
| 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | -0.006512 |
|
||
| 6 4 1 2 | 2 4 1 1 | 2 49 | (+) 17374 | -0.010059 |
|
||
| 6 4 1 2 | 2 4 1 1 | 2 49 | (-) 17374 | 0.004567 |
|
||
| 2 4 5 2 | 14 4 2 1 | 113 49 | (-) 17485 | -0.005576 |
|
||
| 2 4 5 2 | 15 4 2 1 | 114 49 | (+) 17486 | -0.005035 |
|
||
| 2 4 5 2 | 12 5 2 1 | 111 50 | (+) 17597 | -0.005153 |
|
||
| 2 4 5 2 | 13 5 2 1 | 112 50 | (+) 17598 | -0.006466 |
|
||
| 2 4 5 2 | 13 5 2 1 | 112 50 | (-) 17598 | 0.004506 |
|
||
| 7 2 1 1 | 14 3 1 2 | 14 18 | (-) 26620 | 0.005434 |
|
||
| 7 2 1 1 | 7 3 3 2 | 39 18 | (-) 26645 | -0.005917 |
|
||
| 7 2 1 1 | 8 3 3 2 | 40 18 | (-) 26646 | -0.005284 |
|
||
| 7 2 1 1 | 2 3 3 3 | 34 33 | (-) 28350 | 0.009813 |
|
||
| 7 2 1 1 | 15 4 2 3 | 31 34 | (-) 28461 | -0.010505 |
|
||
| 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | 0.005601 |
|
||
| 5 2 3 1 | 7 3 1 2 | 63 18 | (-) 26669 | -0.008837 |
|
||
| 3 2 5 1 | 12 2 1 3 | 96 32 | (-) 28298 | -0.005438 |
|
||
| 7 1 1 2 | 16 12 3 1 | 48 57 | (+) 31100 | -0.005542 |
|
||
| 8 1 2 2 | 2 11 1 1 | 50 56 | (+) 30988 | -0.005712 |
|
||
| 3 1 5 2 | 15 11 1 1 | 99 56 | (+) 31037 | -0.005415 |
|
||
| 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | -0.006512 |
|
||
| 3 1 5 2 | 1 11 2 1 | 100 56 | (+) 31038 | -0.010058 |
|
||
| 3 1 5 2 | 1 11 2 1 | 100 56 | (-) 31038 | 0.004568 |
|
||
| 3 1 5 2 | 13 12 1 1 | 97 57 | (-) 31149 | -0.005574 |
|
||
| 3 1 5 2 | 14 12 1 1 | 98 57 | (+) 31150 | -0.005036 |
|
||
| 3 1 5 2 | 11 13 1 1 | 95 58 | (+) 31261 | -0.005153 |
|
||
| 3 1 5 2 | 12 13 1 1 | 96 58 | (+) 31262 | -0.006466 |
|
||
| 3 1 5 2 | 12 13 1 1 | 96 58 | (-) 31262 | 0.004506 |
|
||
| 8 1 1 1 | 7 3 1 3 | 7 57 | (+) 41475 | -0.004506 |
|
||
| 8 1 1 1 | 1 4 1 3 | 1 58 | (-) 41541 | 0.016637 |
|
||
| 8 1 1 1 | 3 4 1 3 | 3 58 | (-) 41543 | -0.008370 |
|
||
| 8 1 1 1 | 1 6 2 3 | 9 60 | (-) 41693 | 0.014777 |
|
||
| 8 1 1 1 | 2 6 2 3 | 10 60 | (-) 41694 | -0.005899 |
|
||
| 8 1 1 1 | 3 6 2 3 | 11 60 | (-) 41695 | -0.006621 |
|
||
| 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | 0.012487 |
|
||
| 7 1 2 1 | 7 3 1 3 | 31 57 | (+) 41499 | -0.010224 |
|
||
| 7 1 2 1 | 7 3 1 3 | 31 57 | (-) 41499 | 0.016230 |
|
||
| 7 1 2 1 | 8 3 1 3 | 32 57 | (+) 41500 | -0.007048 |
|
||
| 7 1 2 1 | 8 3 1 3 | 32 57 | (-) 41500 | 0.010188 |
|
||
| 7 1 2 1 | 11 3 1 3 | 35 57 | (+) 41503 | 0.007564 |
|
||
| 7 1 2 1 | 11 3 1 3 | 35 57 | (-) 41503 | -0.009206 |
|
||
| 7 1 2 1 | 6 5 1 3 | 30 59 | (+) 41642 | -0.005122 |
|
||
| 7 1 2 1 | 1 6 1 3 | 25 60 | (-) 41709 | -0.004488 |
|
||
| 7 1 2 1 | 2 6 1 3 | 26 60 | (-) 41710 | -0.006093 |
|
||
| 6 1 3 1 | 4 4 1 3 | 44 58 | (-) 41584 | -0.014278 |
|
||
| 6 1 3 1 | 5 4 1 3 | 45 58 | (-) 41585 | -0.005793 |
|
||
| 6 1 3 1 | 6 4 1 3 | 46 58 | (-) 41586 | -0.008932 |
|
||
| 6 1 3 1 | 14 5 1 3 | 54 59 | (+) 41666 | -0.010565 |
|
||
| 6 1 3 1 | 14 5 1 3 | 54 59 | (-) 41666 | 0.009895 |
|
||
| 6 1 3 1 | 15 5 1 3 | 55 59 | (+) 41667 | -0.006825 |
|
||
| 6 1 3 1 | 15 5 1 3 | 55 59 | (-) 41667 | 0.008409 |
|
||
| 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | 0.015843 |
|
||
| 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | -0.004567 |
|
||
| 4 1 5 1 | 4 3 1 3 | 60 57 | (-) 41528 | -0.007672 |
|
||
| 4 1 5 1 | 2 5 1 3 | 58 59 | (+) 41670 | 0.006842 |
|
||
| 4 1 5 1 | 2 5 1 3 | 58 59 | (-) 41670 | -0.006599 |
|
||
| 4 1 5 1 | 3 6 2 3 | 67 60 | (-) 41751 | -0.009818 |
|
||
| 4 1 5 1 | 5 6 2 3 | 69 60 | (-) 41753 | -0.007296 |
|
||
| 8 2 1 2 | 7 13 2 1 | 15 94 | (+) 44147 | -0.004504 |
|
||
| 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | 0.015836 |
|
||
| 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | -0.004568 |
|
||
| 8 2 1 2 | 3 14 2 1 | 11 95 | (-) 44215 | -0.007672 |
|
||
| 7 2 2 2 | 15 13 1 1 | 39 94 | (+) 44171 | -0.010225 |
|
||
| 7 2 2 2 | 15 13 1 1 | 39 94 | (-) 44171 | 0.016231 |
|
||
| 7 2 2 2 | 16 13 1 1 | 40 94 | (+) 44172 | -0.007045 |
|
||
| 7 2 2 2 | 16 13 1 1 | 40 94 | (-) 44172 | 0.010184 |
|
||
| 7 2 2 2 | 14 15 1 1 | 38 96 | (+) 44314 | -0.005120 |
|
||
| 6 2 3 2 | 3 13 1 1 | 43 94 | (+) 44175 | 0.007565 |
|
||
| 6 2 3 2 | 3 13 1 1 | 43 94 | (-) 44175 | -0.009207 |
|
||
| 6 2 3 2 | 12 14 1 1 | 52 95 | (-) 44256 | -0.014276 |
|
||
| 6 2 3 2 | 13 14 1 1 | 53 95 | (-) 44257 | -0.005791 |
|
||
| 6 2 3 2 | 14 14 1 1 | 54 95 | (-) 44258 | -0.008933 |
|
||
| 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | -0.005277 |
|
||
| 4 2 5 2 | 2 13 2 1 | 66 94 | (-) 44198 | 0.016630 |
|
||
| 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | 0.005381 |
|
||
| 4 2 5 2 | 4 13 2 1 | 68 94 | (-) 44200 | -0.008370 |
|
||
| 4 2 5 2 | 6 15 1 1 | 62 96 | (+) 44338 | -0.010564 |
|
||
| 4 2 5 2 | 6 15 1 1 | 62 96 | (-) 44338 | 0.009893 |
|
||
| 4 2 5 2 | 7 15 1 1 | 63 96 | (+) 44339 | -0.006825 |
|
||
| 4 2 5 2 | 7 15 1 1 | 63 96 | (-) 44339 | 0.008409 |
|
||
| 4 2 5 2 | 2 15 2 1 | 66 96 | (+) 44342 | 0.006841 |
|
||
| 4 2 5 2 | 2 15 2 1 | 66 96 | (-) 44342 | -0.006598 |
|
||
| 8 3 1 3 | 1 1 3 1 | 17 97 | (+) 44365 | -0.016862 |
|
||
| 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | 0.012486 |
|
||
| 8 3 1 3 | 2 1 3 1 | 18 97 | (-) 44366 | -0.004487 |
|
||
| 8 3 1 3 | 3 1 3 1 | 19 97 | (+) 44367 | 0.008532 |
|
||
| 8 3 1 3 | 3 1 3 1 | 19 97 | (-) 44367 | -0.006092 |
|
||
| 8 3 1 3 | 3 2 1 1 | 3 98 | (-) 44423 | -0.009817 |
|
||
| 8 3 1 3 | 5 2 1 1 | 5 98 | (-) 44425 | -0.007296 |
|
||
| 7 3 2 3 | 8 1 1 1 | 32 97 | (-) 44380 | 0.014777 |
|
||
| 7 3 2 3 | 9 1 1 1 | 33 97 | (-) 44381 | -0.005898 |
|
||
| 7 3 2 3 | 10 1 1 1 | 34 97 | (-) 44382 | -0.006619 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9894
|
||
|
||
|
||
Printed all single excitations greater than 0.198824
|
||
|
||
|
||
Printed all double excitations greater than 0.004331
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 167
|
||
Number of t2 amplitudes : 59442
|
||
Total number of amplitudes in ccsd : 59609
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -109.2920825910312885
|
||
Iter. 1: Coupled cluster CCSD energy : -109.2900813780417195
|
||
Iter. 2: Coupled cluster CCSD energy : -109.2961167529246751
|
||
Iter. 3: Coupled cluster CCSD energy : -109.2965447195825988
|
||
Iter. 4: Coupled cluster CCSD energy : -109.2966477793069089
|
||
Iter. 5: Coupled cluster CCSD energy : -109.2966642490326166
|
||
Iter. 6: Coupled cluster CCSD energy : -109.2966696240779214
|
||
Iter. 7: Coupled cluster CCSD energy : -109.2966700200188370
|
||
Iter. 8: Coupled cluster CCSD energy : -109.2966700233200186
|
||
|
||
CCSD energy converged to within 0.10D-07 is -109.296670023320
|
||
Final 2-norm of the CC vector function: 3.60955623D-06
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -108.8507350108
|
||
|
||
Total RSTAR energy: -109.2920825910
|
||
|
||
Total CCSD energy: -109.2966700233
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 59609
|
||
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 0.6205854786 16.8869898934
|
||
2 0.6776464468 18.4396978224
|
||
3 0.7254250728 19.7398203718
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.676084544716815
|
||
@@ 1 2 -108.619023576519240
|
||
@@ 1 3 -108.571244950509907
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.8870 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.6855 %
|
||
|
||
Double Excitation Contribution : 5.3145 %
|
||
|
||
||T1||/||T2|| : 4.2209
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 55 | | 0.951760 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.057828 |
|
||
| 1 6 5 2 | 1 1 2 1 | 144 85 | 39550 | 0.073711 |
|
||
| 1 6 5 2 | 1 2 2 1 | 144 86 | 39551 | -0.055858 |
|
||
| 1 7 5 3 | 1 1 2 1 | 144 101 | 39566 | 0.073711 |
|
||
| 1 7 5 3 | 1 2 2 1 | 144 102 | 39567 | -0.055858 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9624
|
||
|
||
Printed all single excitations greater than 0.194613
|
||
|
||
Printed all double excitations greater than 0.046106
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.4397 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.8320 %
|
||
|
||
Double Excitation Contribution : 5.1680 %
|
||
|
||
||T1||/||T2|| : 4.2837
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 3 | 56 | | -0.491054 |
|
||
| 2 2 | 1 1 | 82 | | 0.215060 |
|
||
| 3 3 | 1 1 | 97 | | 0.215060 |
|
||
| 5 5 | 1 2 | 140 | | 0.771339 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 2 3 | 140 55 | 9785 | -0.060200 |
|
||
| 6 5 2 1 | 1 1 1 3 | 85 57 | 32796 | 0.055347 |
|
||
| 7 5 3 1 | 1 1 1 3 | 101 57 | 34276 | 0.055347 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9687
|
||
|
||
Printed all single excitations greater than 0.194763
|
||
|
||
Printed all double excitations greater than 0.045466
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.7398 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.8409 %
|
||
|
||
Double Excitation Contribution : 6.1591 %
|
||
|
||
||T1||/||T2|| : 3.9034
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 3 | 56 | | 0.780909 |
|
||
| 5 5 | 1 2 | 140 | | 0.541286 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.059487 |
|
||
| 6 5 2 1 | 1 1 1 3 | 85 57 | 32796 | 0.063791 |
|
||
| 7 5 3 1 | 1 1 1 3 | 101 57 | 34276 | 0.063791 |
|
||
| 1 6 5 2 | 2 1 2 1 | 145 85 | 39694 | 0.068466 |
|
||
| 1 7 5 3 | 2 1 2 1 | 145 101 | 39710 | 0.068466 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9612
|
||
|
||
Printed all single excitations greater than 0.193743
|
||
|
||
Printed all double excitations greater than 0.049635
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 119051
|
||
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 0.5682102160 15.4617865000
|
||
2 0.6524988014 17.7553955805
|
||
3 0.7193656356 19.5749346979
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.728459807305043
|
||
@@ 1 2 -108.644171221953556
|
||
@@ 1 3 -108.577304387716509
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.4618 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7648 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3242 % / 0.9111 %
|
||
|
||
||T1||/||T2|| : 8.9418
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 55 | | 0.929071 |
|
||
| 5 5 | 1 2 | 140 | | -0.287631 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 6 5 2 | 1 1 2 1 | 144 85 | (-) 39550 | -0.032149 |
|
||
| 1 6 5 2 | 1 2 2 1 | 144 86 | (-) 39551 | 0.024832 |
|
||
| 1 7 5 3 | 1 1 2 1 | 144 101 | (-) 39566 | -0.032149 |
|
||
| 1 7 5 3 | 1 2 2 1 | 144 102 | (-) 39567 | 0.024832 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9743
|
||
|
||
|
||
Printed all single excitations greater than 0.198761
|
||
|
||
|
||
Printed all double excitations greater than 0.022228
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.7554 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5084 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2703 % / 1.2214 %
|
||
|
||
||T1||/||T2|| : 8.1265
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 55 | | 0.224710 |
|
||
| 1 1 | 2 3 | 56 | | -0.624046 |
|
||
| 5 5 | 1 2 | 140 | | 0.725009 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 2 3 | 140 55 | (-) 9785 | 0.027086 |
|
||
| 6 5 2 1 | 1 1 1 3 | 85 57 | (-) 32796 | 0.026285 |
|
||
| 7 5 3 1 | 1 1 1 3 | 101 57 | (-) 34276 | 0.026285 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9837
|
||
|
||
|
||
Printed all single excitations greater than 0.198503
|
||
|
||
|
||
Printed all double excitations greater than 0.024427
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.5749 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1540 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4282 % / 1.4178 %
|
||
|
||
||T1||/||T2|| : 7.2919
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 55 | | 0.220713 |
|
||
| 1 1 | 2 3 | 56 | | 0.683352 |
|
||
| 2 2 | 1 1 | 82 | | -0.311259 |
|
||
| 3 3 | 1 1 | 97 | | -0.311259 |
|
||
| 5 5 | 1 2 | 140 | | 0.504667 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 3 | 85 57 | (-) 32796 | 0.032837 |
|
||
| 7 5 3 1 | 1 1 1 3 | 101 57 | (-) 34276 | 0.032837 |
|
||
| 1 6 5 2 | 2 1 2 1 | 145 85 | (-) 39694 | -0.028506 |
|
||
| 1 7 5 3 | 2 1 2 1 | 145 101 | (-) 39710 | -0.028506 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9838
|
||
|
||
|
||
Printed all single excitations greater than 0.198145
|
||
|
||
|
||
Printed all double excitations greater than 0.027173
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 54244
|
||
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 0.5637181070 15.3395499946
|
||
2 0.6391056474 17.3909493229
|
||
3 0.7112551046 19.3542359213
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.732951916360008
|
||
@@ 2 2 -108.657564375891297
|
||
@@ 2 3 -108.585414918765935
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.3395 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.6679 %
|
||
|
||
Double Excitation Contribution : 7.3321 %
|
||
|
||
||T1||/||T2|| : 3.5551
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 2 | 97 | | 0.927948 |
|
||
| 6 5 | 2 2 | 98 | | -0.217402 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.138380 |
|
||
| 5 5 2 1 | 6 21 1 2 | 54 49 | 32070 | -0.074477 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.086423 |
|
||
| 5 5 2 1 | 22 21 1 2 | 70 49 | 32086 | -0.058630 |
|
||
| 2 5 5 1 | 10 22 2 2 | 109 50 | 32239 | -0.057407 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9733
|
||
|
||
Printed all single excitations greater than 0.192528
|
||
|
||
Printed all double excitations greater than 0.054156
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.3909 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.8484 %
|
||
|
||
Double Excitation Contribution : 5.1516 %
|
||
|
||
||T1||/||T2|| : 4.2909
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 3 | 31 | | 0.964271 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 10 19 2 2 | 25 46 | 5065 | -0.076245 |
|
||
| 6 1 1 5 | 11 6 3 2 | 43 149 | 43459 | 0.070424 |
|
||
| 6 1 1 5 | 12 6 3 2 | 44 149 | 43460 | -0.054203 |
|
||
| 5 1 2 5 | 11 6 1 2 | 59 149 | 43475 | 0.071812 |
|
||
| 5 1 2 5 | 12 6 1 2 | 60 149 | 43476 | -0.054109 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9755
|
||
|
||
Printed all single excitations greater than 0.194780
|
||
|
||
Printed all double excitations greater than 0.045394
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.3542 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1100 %
|
||
|
||
Double Excitation Contribution : 3.8900 %
|
||
|
||
||T1||/||T2|| : 4.9706
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 46 | | 0.964367 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 2 1 | 21 14 1 3 | 66 68 | 7570 | -0.046326 |
|
||
| 6 1 5 1 | 13 14 1 3 | 93 68 | 7597 | -0.061354 |
|
||
| 6 1 5 1 | 12 14 2 3 | 108 68 | 7612 | -0.045137 |
|
||
| 1 5 2 5 | 26 5 1 2 | 71 144 | 16087 | 0.042954 |
|
||
| 2 5 5 1 | 13 21 2 2 | 112 49 | 32128 | 0.041524 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9703
|
||
|
||
Printed all single excitations greater than 0.196071
|
||
|
||
Printed all double excitations greater than 0.039446
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 108376
|
||
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 0.4725680230 12.8592300378
|
||
2 0.6267692680 17.0552593638
|
||
3 0.7005543782 19.0630543459
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.824102000369621
|
||
@@ 2 2 -108.669900755272607
|
||
@@ 2 3 -108.596115645092723
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.8592 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6732 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2150 % / 1.1119 %
|
||
|
||
||T1||/||T2|| : 8.6237
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 2 | 97 | | 0.931274 |
|
||
| 6 5 | 2 2 | 98 | | -0.329099 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.024197 |
|
||
| 5 5 2 1 | 6 21 1 2 | 54 49 | (-) 32070 | 0.023446 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | -0.042813 |
|
||
| 5 5 2 1 | 22 21 1 2 | 70 49 | (-) 32086 | 0.029284 |
|
||
| 2 5 5 1 | 13 21 2 2 | 112 49 | (-) 32128 | 0.025626 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9900
|
||
|
||
|
||
Printed all single excitations greater than 0.198669
|
||
|
||
|
||
Printed all double excitations greater than 0.023037
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.0553 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5075 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3139 % / 1.1786 %
|
||
|
||
||T1||/||T2|| : 8.1242
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 3 | 31 | | 0.961458 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 10 19 2 2 | 25 46 | (-) 5065 | 0.026411 |
|
||
| 6 1 1 5 | 11 6 3 2 | 43 149 | (-) 43459 | -0.036027 |
|
||
| 6 1 1 5 | 12 6 3 2 | 44 149 | (-) 43460 | 0.026468 |
|
||
| 5 1 2 5 | 11 6 1 2 | 59 149 | (-) 43475 | -0.035330 |
|
||
| 5 1 2 5 | 12 6 1 2 | 60 149 | (-) 43476 | 0.026652 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9639
|
||
|
||
|
||
Printed all single excitations greater than 0.198502
|
||
|
||
|
||
Printed all double excitations greater than 0.024433
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.0631 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7634 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2712 % / 0.9654 %
|
||
|
||
||T1||/||T2|| : 8.9368
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 46 | | 0.951311 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 5 1 | 12 14 2 3 | 108 68 | (-) 7612 | 0.022503 |
|
||
| 1 5 2 5 | 26 5 1 2 | 71 144 | (-) 16087 | 0.023985 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9519
|
||
|
||
|
||
Printed all single excitations greater than 0.198760
|
||
|
||
|
||
Printed all double excitations greater than 0.022241
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 54244
|
||
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 0.5637181070 15.3395499946
|
||
2 0.6391056474 17.3909493229
|
||
3 0.7112551046 19.3542359213
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.732951916360022
|
||
@@ 3 2 -108.657564375891084
|
||
@@ 3 3 -108.585414918765906
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.3395 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.6679 %
|
||
|
||
Double Excitation Contribution : 7.3321 %
|
||
|
||
||T1||/||T2|| : 3.5551
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 2 | 97 | | 0.927948 |
|
||
| 7 5 | 2 2 | 98 | | -0.217402 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 11 23 1 2 | 11 51 | 32255 | -0.057407 |
|
||
| 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.086423 |
|
||
| 8 5 2 1 | 6 21 1 2 | 54 49 | 32070 | -0.058630 |
|
||
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.138380 |
|
||
| 5 5 3 1 | 14 21 1 2 | 70 49 | 32086 | -0.074477 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9733
|
||
|
||
Printed all single excitations greater than 0.192528
|
||
|
||
Printed all double excitations greater than 0.054156
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.3909 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.8484 %
|
||
|
||
Double Excitation Contribution : 5.1516 %
|
||
|
||
||T1||/||T2|| : 4.2909
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 3 | 31 | | 0.964271 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 10 19 2 2 | 25 46 | 5065 | -0.076245 |
|
||
| 7 1 1 5 | 11 6 3 2 | 43 149 | 43459 | 0.071812 |
|
||
| 7 1 1 5 | 12 6 3 2 | 44 149 | 43460 | -0.054109 |
|
||
| 5 1 3 5 | 3 6 1 2 | 59 149 | 43475 | 0.070424 |
|
||
| 5 1 3 5 | 4 6 1 2 | 60 149 | 43476 | -0.054203 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9755
|
||
|
||
Printed all single excitations greater than 0.194780
|
||
|
||
Printed all double excitations greater than 0.045394
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.3542 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1100 %
|
||
|
||
Double Excitation Contribution : 3.8900 %
|
||
|
||
||T1||/||T2|| : 4.9706
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 54 | | 0.964367 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 1 | 5 26 1 3 | 58 80 | 8906 | -0.046326 |
|
||
| 7 1 5 1 | 5 26 1 3 | 85 80 | 8933 | -0.045137 |
|
||
| 7 1 5 1 | 4 26 2 3 | 100 80 | 8948 | -0.061354 |
|
||
| 1 5 3 5 | 18 5 1 2 | 71 144 | 16087 | 0.042954 |
|
||
| 3 5 5 1 | 13 21 2 2 | 112 49 | 32128 | 0.041524 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9703
|
||
|
||
Printed all single excitations greater than 0.196071
|
||
|
||
Printed all double excitations greater than 0.039446
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 108376
|
||
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 0.4725680230 12.8592300378
|
||
2 0.6267692680 17.0552593638
|
||
3 0.7005543782 19.0630543459
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.824102000369649
|
||
@@ 3 2 -108.669900755272423
|
||
@@ 3 3 -108.596115645092681
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.8592 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6732 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2150 % / 1.1119 %
|
||
|
||
||T1||/||T2|| : 8.6237
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 2 | 97 | | 0.931274 |
|
||
| 7 5 | 2 2 | 98 | | -0.329099 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.042813 |
|
||
| 8 5 2 1 | 6 21 1 2 | 54 49 | (-) 32070 | 0.029284 |
|
||
| 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.024197 |
|
||
| 5 5 3 1 | 14 21 1 2 | 70 49 | (-) 32086 | 0.023446 |
|
||
| 3 5 5 1 | 13 21 2 2 | 112 49 | (-) 32128 | 0.025626 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9900
|
||
|
||
|
||
Printed all single excitations greater than 0.198669
|
||
|
||
|
||
Printed all double excitations greater than 0.023037
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.0553 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5075 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3139 % / 1.1786 %
|
||
|
||
||T1||/||T2|| : 8.1242
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 3 | 31 | | 0.961458 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 10 19 2 2 | 25 46 | (-) 5065 | 0.026411 |
|
||
| 7 1 1 5 | 11 6 3 2 | 43 149 | (-) 43459 | -0.035330 |
|
||
| 7 1 1 5 | 12 6 3 2 | 44 149 | (-) 43460 | 0.026652 |
|
||
| 5 1 3 5 | 3 6 1 2 | 59 149 | (-) 43475 | -0.036027 |
|
||
| 5 1 3 5 | 4 6 1 2 | 60 149 | (-) 43476 | 0.026468 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9639
|
||
|
||
|
||
Printed all single excitations greater than 0.198502
|
||
|
||
|
||
Printed all double excitations greater than 0.024433
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.0631 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7634 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2712 % / 0.9654 %
|
||
|
||
||T1||/||T2|| : 8.9368
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 54 | | 0.951311 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 5 1 | 5 26 1 3 | 85 80 | (-) 8933 | 0.022503 |
|
||
| 1 5 3 5 | 18 5 1 2 | 71 144 | (-) 16087 | 0.023985 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9519
|
||
|
||
|
||
Printed all single excitations greater than 0.198760
|
||
|
||
|
||
Printed all double excitations greater than 0.022241
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 49540
|
||
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 0.7480429577 20.3552843274
|
||
2 0.7523811714 20.4733331283
|
||
3 0.9711636797 26.4267080192
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.548627065625084
|
||
@@ 4 2 -108.544288851882925
|
||
@@ 4 3 -108.325506343616979
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.3553 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1640 %
|
||
|
||
Double Excitation Contribution : 3.8360 %
|
||
|
||
||T1||/||T2|| : 5.0069
|
||
|
||
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 | 40 | | 0.689667 |
|
||
| 3 2 | 1 1 | 25 | | 0.689667 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 6 5 1 3 | 30 59 | 16634 | -0.040828 |
|
||
| 3 2 2 2 | 6 14 1 1 | 30 95 | 19154 | -0.040828 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9770
|
||
|
||
Printed all single excitations greater than 0.196127
|
||
|
||
Printed all double excitations greater than 0.039171
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.4733 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2496 %
|
||
|
||
Double Excitation Contribution : 3.7504 %
|
||
|
||
||T1||/||T2|| : 5.0660
|
||
|
||
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 | 40 | | 0.690137 |
|
||
| 3 2 | 1 1 | 25 | | -0.690137 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 5 1 3 2 | 35 16 | 1715 | -0.008322 |
|
||
| 3 2 1 1 | 2 1 3 3 | 32 31 | 3392 | 0.009726 |
|
||
| 3 2 1 1 | 1 2 3 3 | 31 32 | 3503 | -0.009726 |
|
||
| 3 2 1 1 | 1 5 2 3 | 16 35 | 3824 | 0.008322 |
|
||
| 4 2 2 1 | 3 1 1 2 | 48 16 | 1728 | 0.013259 |
|
||
| 4 2 2 1 | 7 1 1 2 | 52 16 | 1732 | 0.012077 |
|
||
| 4 2 2 1 | 1 1 1 3 | 46 31 | 3406 | 0.011280 |
|
||
| 4 2 2 1 | 3 1 1 3 | 48 31 | 3408 | 0.011375 |
|
||
| 1 2 3 1 | 20 1 1 2 | 73 16 | 1753 | -0.013259 |
|
||
| 1 2 3 1 | 21 1 1 2 | 74 16 | 1754 | -0.012077 |
|
||
| 1 2 3 1 | 20 1 1 3 | 73 31 | 3433 | -0.011375 |
|
||
| 7 2 5 1 | 1 1 2 2 | 97 16 | 1777 | -0.020201 |
|
||
| 7 2 5 1 | 2 1 2 2 | 98 16 | 1778 | 0.015977 |
|
||
| 7 2 5 1 | 1 1 2 3 | 97 31 | 3457 | -0.029645 |
|
||
| 7 2 5 1 | 2 1 2 3 | 98 31 | 3458 | 0.019173 |
|
||
| 3 1 1 2 | 1 1 2 1 | 16 46 | 5056 | 0.013259 |
|
||
| 3 1 1 2 | 1 1 3 1 | 31 46 | 5071 | 0.011375 |
|
||
| 3 1 1 2 | 1 2 2 1 | 16 47 | 5168 | 0.012077 |
|
||
| 3 1 1 2 | 1 9 3 1 | 31 54 | 5967 | -0.011280 |
|
||
| 3 1 1 2 | 1 11 2 1 | 16 56 | 6176 | 0.013259 |
|
||
| 3 1 1 2 | 1 11 3 1 | 31 56 | 6191 | 0.011375 |
|
||
| 3 1 1 2 | 1 15 2 1 | 16 60 | 6624 | 0.012077 |
|
||
| 4 1 2 2 | 1 1 1 1 | 46 46 | 5086 | 0.013504 |
|
||
| 4 1 2 2 | 3 9 1 1 | 48 54 | 5984 | 0.013504 |
|
||
| 4 1 2 2 | 1 11 1 1 | 46 56 | 6206 | 0.013504 |
|
||
| 1 1 3 2 | 20 9 1 1 | 73 54 | 6009 | -0.013504 |
|
||
| 7 1 5 2 | 1 9 2 1 | 97 54 | 6033 | -0.023778 |
|
||
| 7 1 5 2 | 2 9 2 1 | 98 54 | 6034 | 0.010424 |
|
||
| 3 6 1 5 | 1 1 2 2 | 16 97 | 10768 | 0.020201 |
|
||
| 3 6 1 5 | 1 1 3 2 | 31 97 | 10783 | 0.029645 |
|
||
| 3 6 1 5 | 1 2 2 2 | 16 98 | 10880 | -0.015977 |
|
||
| 3 6 1 5 | 1 2 3 2 | 31 98 | 10895 | -0.019173 |
|
||
| 4 6 2 5 | 1 1 1 2 | 46 97 | 10798 | 0.023778 |
|
||
| 4 6 2 5 | 1 2 1 2 | 46 98 | 10910 | -0.010424 |
|
||
| 4 1 1 1 | 8 13 3 2 | 24 40 | 15298 | 0.009205 |
|
||
| 4 1 1 1 | 3 5 1 3 | 3 59 | 16607 | 0.034532 |
|
||
| 4 1 1 1 | 4 5 1 3 | 4 59 | 16608 | 0.018596 |
|
||
| 4 1 1 1 | 5 5 1 3 | 5 59 | 16609 | 0.009205 |
|
||
| 4 1 1 1 | 7 5 1 3 | 7 59 | 16611 | -0.021218 |
|
||
| 4 1 1 1 | 2 6 3 3 | 18 60 | 16692 | -0.029794 |
|
||
| 4 1 1 1 | 3 6 3 3 | 19 60 | 16693 | -0.012339 |
|
||
| 4 1 1 1 | 4 6 3 3 | 20 60 | 16694 | -0.021587 |
|
||
| 4 1 1 1 | 5 6 3 3 | 21 60 | 16695 | -0.007966 |
|
||
| 4 1 1 1 | 7 6 3 3 | 23 60 | 16697 | 0.011269 |
|
||
| 3 1 2 1 | 15 13 1 2 | 39 40 | 15313 | -0.009205 |
|
||
| 3 1 2 1 | 6 5 1 3 | 30 59 | 16634 | 0.035733 |
|
||
| 3 1 2 1 | 7 5 1 3 | 31 59 | 16635 | -0.013707 |
|
||
| 3 1 2 1 | 8 5 1 3 | 32 59 | 16636 | -0.017200 |
|
||
| 3 1 2 1 | 10 5 1 3 | 34 59 | 16638 | 0.008531 |
|
||
| 2 1 3 1 | 7 4 1 3 | 46 58 | 16580 | 0.008096 |
|
||
| 2 1 3 1 | 10 4 1 3 | 49 58 | 16583 | 0.008696 |
|
||
| 2 1 3 1 | 6 5 1 3 | 45 59 | 16649 | 0.035733 |
|
||
| 2 1 3 1 | 7 5 1 3 | 46 59 | 16650 | -0.009615 |
|
||
| 2 1 3 1 | 8 5 1 3 | 47 59 | 16651 | -0.019209 |
|
||
| 4 2 1 2 | 7 14 2 1 | 15 95 | 19139 | -0.035733 |
|
||
| 4 2 1 2 | 8 14 2 1 | 16 95 | 19140 | 0.009615 |
|
||
| 4 2 1 2 | 1 14 3 1 | 17 95 | 19141 | 0.019209 |
|
||
| 4 2 1 2 | 3 15 1 1 | 3 96 | 19197 | 0.029794 |
|
||
| 4 2 1 2 | 4 15 1 1 | 4 96 | 19198 | 0.012339 |
|
||
| 4 2 1 2 | 5 15 1 1 | 5 96 | 19199 | 0.021587 |
|
||
| 4 2 1 2 | 6 15 1 1 | 6 96 | 19200 | -0.007966 |
|
||
| 4 2 1 2 | 8 15 1 1 | 8 96 | 19202 | -0.011269 |
|
||
| 3 2 2 2 | 7 13 1 1 | 31 94 | 19085 | -0.008096 |
|
||
| 3 2 2 2 | 10 13 1 1 | 34 94 | 19088 | -0.008696 |
|
||
| 3 2 2 2 | 6 14 1 1 | 30 95 | 19154 | -0.035733 |
|
||
| 3 2 2 2 | 7 14 1 1 | 31 95 | 19155 | 0.013707 |
|
||
| 3 2 2 2 | 8 14 1 1 | 32 95 | 19156 | 0.017200 |
|
||
| 3 2 2 2 | 10 14 1 1 | 34 95 | 19158 | -0.008531 |
|
||
| 8 2 5 2 | 4 13 1 1 | 58 94 | 19112 | -0.034532 |
|
||
| 8 2 5 2 | 5 13 1 1 | 59 94 | 19113 | -0.018596 |
|
||
| 8 2 5 2 | 6 13 1 1 | 60 94 | 19114 | 0.009205 |
|
||
| 8 2 5 2 | 8 13 1 1 | 62 94 | 19116 | 0.021218 |
|
||
| 4 5 1 5 | 6 11 1 2 | 6 150 | 22980 | 0.007966 |
|
||
| 4 5 1 5 | 5 11 3 2 | 21 150 | 22995 | -0.007966 |
|
||
| 8 6 2 1 | 1 1 1 3 | 49 33 | 27931 | -0.009366 |
|
||
| 8 6 2 1 | 2 1 1 3 | 50 33 | 27932 | -0.008065 |
|
||
| 3 6 5 1 | 1 1 2 2 | 100 17 | 26158 | 0.010628 |
|
||
| 3 6 5 1 | 1 2 2 2 | 100 18 | 26272 | -0.009274 |
|
||
| 3 6 5 1 | 1 1 2 3 | 100 33 | 27982 | 0.029811 |
|
||
| 3 6 5 1 | 1 2 2 3 | 100 34 | 28096 | -0.019938 |
|
||
| 7 5 1 2 | 1 9 3 1 | 33 57 | 30651 | 0.009366 |
|
||
| 7 5 1 2 | 1 10 3 1 | 33 58 | 30765 | 0.008065 |
|
||
| 3 5 5 2 | 1 9 2 1 | 100 57 | 30718 | 0.008347 |
|
||
| 3 5 5 2 | 1 11 2 1 | 100 59 | 30946 | 0.008199 |
|
||
| 7 2 1 5 | 1 1 2 2 | 17 100 | 35537 | -0.010628 |
|
||
| 7 2 1 5 | 2 1 2 2 | 18 100 | 35538 | 0.009274 |
|
||
| 7 2 1 5 | 1 1 3 2 | 33 100 | 35553 | -0.029811 |
|
||
| 7 2 1 5 | 2 1 3 2 | 34 100 | 35554 | 0.019938 |
|
||
| 8 2 2 5 | 1 1 1 2 | 49 100 | 35569 | -0.008347 |
|
||
| 8 2 2 5 | 3 1 1 2 | 51 100 | 35571 | -0.008199 |
|
||
| 3 2 5 5 | 2 1 2 2 | 101 100 | 35621 | 0.010554 |
|
||
| 3 2 5 5 | 5 1 2 2 | 104 100 | 35624 | -0.008460 |
|
||
| 3 2 5 5 | 1 2 2 2 | 100 101 | 35734 | -0.010554 |
|
||
| 3 2 5 5 | 1 5 2 2 | 100 104 | 36076 | 0.008460 |
|
||
| 8 5 1 1 | 7 5 2 3 | 15 61 | 41565 | 0.016535 |
|
||
| 8 5 1 1 | 8 5 2 3 | 16 61 | 41566 | -0.013262 |
|
||
| 7 5 2 1 | 9 2 1 3 | 33 58 | 41367 | -0.007912 |
|
||
| 7 5 2 1 | 7 5 1 3 | 31 61 | 41581 | 0.018365 |
|
||
| 7 5 2 1 | 8 5 1 3 | 32 61 | 41582 | -0.013262 |
|
||
| 6 5 3 1 | 1 7 1 3 | 41 63 | 41735 | 0.007788 |
|
||
| 4 5 5 1 | 1 7 1 3 | 57 63 | 41751 | 0.008360 |
|
||
| 8 6 1 2 | 1 12 3 1 | 17 96 | 44087 | 0.007912 |
|
||
| 8 6 1 2 | 7 15 2 1 | 15 99 | 44301 | -0.016535 |
|
||
| 8 6 1 2 | 8 15 2 1 | 16 99 | 44302 | 0.013262 |
|
||
| 4 6 5 2 | 7 14 2 1 | 71 98 | 44285 | -0.018365 |
|
||
| 4 6 5 2 | 8 14 2 1 | 72 98 | 44286 | 0.013262 |
|
||
| 7 7 2 3 | 1 1 1 1 | 25 101 | 44455 | -0.008360 |
|
||
| 6 7 3 3 | 1 1 1 1 | 41 101 | 44471 | -0.007788 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9911
|
||
|
||
Printed all single excitations greater than 0.196214
|
||
|
||
Printed all double excitations greater than 0.007746
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.4267 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 73.4248 %
|
||
|
||
Double Excitation Contribution : 26.5752 %
|
||
|
||
||T1||/||T2|| : 1.6622
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 3 | 17 | | 0.855408 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 2 2 | 97 97 | 10849 | 0.212690 |
|
||
| 7 6 1 1 | 1 1 3 3 | 33 33 | 27915 | -0.358043 |
|
||
| 7 6 1 1 | 2 1 3 3 | 34 33 | 27916 | 0.132660 |
|
||
| 7 6 1 1 | 1 2 3 3 | 33 34 | 28029 | 0.132660 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9697
|
||
|
||
Printed all single excitations greater than 0.171377
|
||
|
||
Printed all double excitations greater than 0.103102
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 99010
|
||
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 0.7400262883 20.1371396563
|
||
2 0.7531543237 20.4943716720
|
||
3 0.9744837540 26.5170518358
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.556643735025389
|
||
@@ 4 2 -108.543515699603645
|
||
@@ 4 3 -108.322186269345124
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.1371 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9006 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2322 % / 0.8672 %
|
||
|
||
||T1||/||T2|| : 9.4845
|
||
|
||
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 | 40 | | 0.698072 |
|
||
| 3 2 | 1 1 | 25 | | 0.698072 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 3392 | 0.004625 |
|
||
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 3503 | -0.004625 |
|
||
| 4 2 2 1 | 3 1 1 2 | 48 16 | (-) 1728 | 0.005670 |
|
||
| 4 2 2 1 | 7 1 1 2 | 52 16 | (-) 1732 | 0.005309 |
|
||
| 1 2 3 1 | 20 1 1 2 | 73 16 | (-) 1753 | -0.006694 |
|
||
| 1 2 3 1 | 21 1 1 2 | 74 16 | (-) 1754 | -0.006046 |
|
||
| 1 2 3 1 | 20 1 1 3 | 73 31 | (-) 3433 | -0.005642 |
|
||
| 7 2 5 1 | 1 1 2 2 | 97 16 | (+) 1777 | 0.004590 |
|
||
| 7 2 5 1 | 1 1 2 2 | 97 16 | (-) 1777 | -0.009658 |
|
||
| 7 2 5 1 | 2 1 2 2 | 98 16 | (-) 1778 | 0.007811 |
|
||
| 7 2 5 1 | 1 1 2 3 | 97 31 | (-) 3457 | -0.013769 |
|
||
| 7 2 5 1 | 2 1 2 3 | 98 31 | (-) 3458 | 0.009102 |
|
||
| 3 1 1 2 | 1 1 2 1 | 16 46 | (-) 5056 | 0.006694 |
|
||
| 3 1 1 2 | 1 1 3 1 | 31 46 | (-) 5071 | 0.005642 |
|
||
| 3 1 1 2 | 1 2 2 1 | 16 47 | (-) 5168 | 0.006046 |
|
||
| 3 1 1 2 | 1 11 2 1 | 16 56 | (-) 6176 | 0.005670 |
|
||
| 3 1 1 2 | 1 15 2 1 | 16 60 | (-) 6624 | 0.005309 |
|
||
| 4 1 2 2 | 3 9 1 1 | 48 54 | (-) 5984 | -0.006962 |
|
||
| 4 1 2 2 | 1 11 1 1 | 46 56 | (+) 6206 | -0.007334 |
|
||
| 4 1 2 2 | 1 11 1 1 | 46 56 | (-) 6206 | -0.006962 |
|
||
| 7 1 5 2 | 1 9 2 1 | 97 54 | (+) 6033 | -0.008416 |
|
||
| 7 1 5 2 | 1 9 2 1 | 97 54 | (-) 6033 | 0.012136 |
|
||
| 7 1 5 2 | 2 9 2 1 | 98 54 | (-) 6034 | -0.004949 |
|
||
| 7 1 5 2 | 1 10 2 1 | 97 55 | (+) 6145 | 0.004407 |
|
||
| 3 6 1 5 | 1 1 2 2 | 16 97 | (+) 10768 | 0.004590 |
|
||
| 3 6 1 5 | 1 1 2 2 | 16 97 | (-) 10768 | 0.009658 |
|
||
| 3 6 1 5 | 1 1 3 2 | 31 97 | (-) 10783 | 0.013769 |
|
||
| 3 6 1 5 | 1 2 2 2 | 16 98 | (-) 10880 | -0.007811 |
|
||
| 3 6 1 5 | 1 2 3 2 | 31 98 | (-) 10895 | -0.009102 |
|
||
| 4 6 2 5 | 1 1 1 2 | 46 97 | (+) 10798 | -0.008416 |
|
||
| 4 6 2 5 | 1 1 1 2 | 46 97 | (-) 10798 | -0.012136 |
|
||
| 4 6 2 5 | 2 1 1 2 | 47 97 | (+) 10799 | 0.004407 |
|
||
| 4 6 2 5 | 1 2 1 2 | 46 98 | (-) 10910 | 0.004949 |
|
||
| 4 1 1 1 | 3 5 1 3 | 3 59 | (+) 16607 | -0.011775 |
|
||
| 4 1 1 1 | 3 5 1 3 | 3 59 | (-) 16607 | 0.017968 |
|
||
| 4 1 1 1 | 4 5 1 3 | 4 59 | (+) 16608 | -0.008334 |
|
||
| 4 1 1 1 | 4 5 1 3 | 4 59 | (-) 16608 | 0.009359 |
|
||
| 4 1 1 1 | 5 5 1 3 | 5 59 | (-) 16609 | 0.004704 |
|
||
| 4 1 1 1 | 7 5 1 3 | 7 59 | (+) 16611 | 0.008676 |
|
||
| 4 1 1 1 | 7 5 1 3 | 7 59 | (-) 16611 | -0.010828 |
|
||
| 4 1 1 1 | 2 6 3 3 | 18 60 | (+) 16692 | 0.010942 |
|
||
| 4 1 1 1 | 2 6 3 3 | 18 60 | (-) 16692 | -0.015258 |
|
||
| 4 1 1 1 | 3 6 3 3 | 19 60 | (+) 16693 | 0.004970 |
|
||
| 4 1 1 1 | 3 6 3 3 | 19 60 | (-) 16693 | -0.006444 |
|
||
| 4 1 1 1 | 4 6 3 3 | 20 60 | (+) 16694 | 0.006813 |
|
||
| 4 1 1 1 | 4 6 3 3 | 20 60 | (-) 16694 | -0.010924 |
|
||
| 4 1 1 1 | 6 6 3 3 | 22 60 | (+) 16696 | -0.004425 |
|
||
| 4 1 1 1 | 7 6 3 3 | 23 60 | (-) 16697 | 0.005695 |
|
||
| 3 1 2 1 | 6 5 1 3 | 30 59 | (-) 16634 | 0.016562 |
|
||
| 3 1 2 1 | 7 5 1 3 | 31 59 | (-) 16635 | -0.007201 |
|
||
| 3 1 2 1 | 8 5 1 3 | 32 59 | (-) 16636 | -0.008744 |
|
||
| 3 1 2 1 | 10 5 1 3 | 34 59 | (-) 16638 | 0.004532 |
|
||
| 2 1 3 1 | 7 4 1 3 | 46 58 | (-) 16580 | 0.004279 |
|
||
| 2 1 3 1 | 10 4 1 3 | 49 58 | (+) 16583 | -0.006281 |
|
||
| 2 1 3 1 | 10 4 1 3 | 49 58 | (-) 16583 | 0.004448 |
|
||
| 2 1 3 1 | 6 5 1 3 | 45 59 | (-) 16649 | 0.015521 |
|
||
| 2 1 3 1 | 7 5 1 3 | 46 59 | (-) 16650 | -0.004749 |
|
||
| 2 1 3 1 | 8 5 1 3 | 47 59 | (+) 16651 | 0.009298 |
|
||
| 2 1 3 1 | 8 5 1 3 | 47 59 | (-) 16651 | -0.009505 |
|
||
| 4 2 1 2 | 7 14 2 1 | 15 95 | (-) 19139 | 0.015521 |
|
||
| 4 2 1 2 | 8 14 2 1 | 16 95 | (-) 19140 | -0.004749 |
|
||
| 4 2 1 2 | 1 14 3 1 | 17 95 | (-) 19141 | -0.009505 |
|
||
| 4 2 1 2 | 3 15 1 1 | 3 96 | (+) 19197 | 0.010942 |
|
||
| 4 2 1 2 | 3 15 1 1 | 3 96 | (-) 19197 | -0.015258 |
|
||
| 4 2 1 2 | 4 15 1 1 | 4 96 | (+) 19198 | 0.004970 |
|
||
| 4 2 1 2 | 4 15 1 1 | 4 96 | (-) 19198 | -0.006444 |
|
||
| 4 2 1 2 | 5 15 1 1 | 5 96 | (+) 19199 | 0.006813 |
|
||
| 4 2 1 2 | 5 15 1 1 | 5 96 | (-) 19199 | -0.010924 |
|
||
| 4 2 1 2 | 7 15 1 1 | 7 96 | (+) 19201 | -0.004425 |
|
||
| 4 2 1 2 | 8 15 1 1 | 8 96 | (-) 19202 | 0.005695 |
|
||
| 3 2 2 2 | 7 13 1 1 | 31 94 | (-) 19085 | 0.004279 |
|
||
| 3 2 2 2 | 10 13 1 1 | 34 94 | (+) 19088 | -0.006281 |
|
||
| 3 2 2 2 | 10 13 1 1 | 34 94 | (-) 19088 | 0.004448 |
|
||
| 3 2 2 2 | 6 14 1 1 | 30 95 | (-) 19154 | 0.016562 |
|
||
| 3 2 2 2 | 7 14 1 1 | 31 95 | (-) 19155 | -0.007201 |
|
||
| 3 2 2 2 | 8 14 1 1 | 32 95 | (-) 19156 | -0.008744 |
|
||
| 3 2 2 2 | 10 14 1 1 | 34 95 | (-) 19158 | 0.004532 |
|
||
| 8 2 5 2 | 4 13 1 1 | 58 94 | (+) 19112 | -0.011775 |
|
||
| 8 2 5 2 | 4 13 1 1 | 58 94 | (-) 19112 | 0.017968 |
|
||
| 8 2 5 2 | 5 13 1 1 | 59 94 | (+) 19113 | -0.008334 |
|
||
| 8 2 5 2 | 5 13 1 1 | 59 94 | (-) 19113 | 0.009359 |
|
||
| 8 2 5 2 | 6 13 1 1 | 60 94 | (-) 19114 | -0.004704 |
|
||
| 8 2 5 2 | 8 13 1 1 | 62 94 | (+) 19116 | 0.008676 |
|
||
| 8 2 5 2 | 8 13 1 1 | 62 94 | (-) 19116 | -0.010828 |
|
||
| 8 3 5 3 | 7 3 2 1 | 69 99 | (+) 19473 | -0.009298 |
|
||
| 8 6 2 1 | 1 1 1 3 | 49 33 | (-) 27931 | 0.005206 |
|
||
| 3 6 5 1 | 1 1 2 2 | 100 17 | (-) 26158 | 0.005314 |
|
||
| 3 6 5 1 | 1 2 2 2 | 100 18 | (-) 26272 | -0.004587 |
|
||
| 3 6 5 1 | 1 1 2 3 | 100 33 | (-) 27982 | 0.014626 |
|
||
| 3 6 5 1 | 1 2 2 3 | 100 34 | (-) 28096 | -0.009765 |
|
||
| 7 5 1 2 | 1 9 3 1 | 33 57 | (-) 30651 | -0.005206 |
|
||
| 7 2 1 5 | 1 1 2 2 | 17 100 | (-) 35537 | -0.005314 |
|
||
| 7 2 1 5 | 2 1 2 2 | 18 100 | (-) 35538 | 0.004587 |
|
||
| 7 2 1 5 | 1 1 3 2 | 33 100 | (-) 35553 | -0.014626 |
|
||
| 7 2 1 5 | 2 1 3 2 | 34 100 | (-) 35554 | 0.009765 |
|
||
| 3 2 5 5 | 2 1 2 2 | 101 100 | (-) 35621 | 0.005128 |
|
||
| 3 2 5 5 | 1 2 2 2 | 100 101 | (-) 35734 | -0.005128 |
|
||
| 8 5 1 1 | 6 3 1 3 | 6 59 | (+) 41412 | 0.005896 |
|
||
| 8 5 1 1 | 7 5 2 3 | 15 61 | (-) 41565 | 0.006747 |
|
||
| 8 5 1 1 | 8 5 2 3 | 16 61 | (-) 41566 | -0.004461 |
|
||
| 7 5 2 1 | 9 2 1 3 | 33 58 | (-) 41367 | -0.004530 |
|
||
| 7 5 2 1 | 7 5 1 3 | 31 61 | (-) 41581 | 0.010098 |
|
||
| 7 5 2 1 | 8 5 1 3 | 32 61 | (-) 41582 | -0.006828 |
|
||
| 6 5 3 1 | 8 3 1 3 | 48 59 | (-) 41454 | 0.004366 |
|
||
| 4 5 5 1 | 1 7 1 3 | 57 63 | (-) 41751 | 0.004584 |
|
||
| 8 6 1 2 | 1 12 3 1 | 17 96 | (-) 44087 | -0.004530 |
|
||
| 8 6 1 2 | 7 15 2 1 | 15 99 | (-) 44301 | 0.006747 |
|
||
| 8 6 1 2 | 8 15 2 1 | 16 99 | (-) 44302 | -0.004461 |
|
||
| 7 6 2 2 | 8 13 1 1 | 32 97 | (-) 44174 | 0.004366 |
|
||
| 4 6 5 2 | 7 14 2 1 | 71 98 | (+) 44285 | -0.005896 |
|
||
| 4 6 5 2 | 7 14 2 1 | 71 98 | (-) 44285 | 0.010098 |
|
||
| 4 6 5 2 | 8 14 2 1 | 72 98 | (-) 44286 | -0.006828 |
|
||
| 7 7 2 3 | 1 1 1 1 | 25 101 | (-) 44455 | 0.004584 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9914
|
||
|
||
|
||
Printed all single excitations greater than 0.198898
|
||
|
||
|
||
Printed all double excitations greater than 0.004194
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.4944 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8037 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2428 % / 0.9535 %
|
||
|
||
||T1||/||T2|| : 9.0879
|
||
|
||
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 | 40 | | 0.699310 |
|
||
| 3 2 | 1 1 | 25 | | -0.699310 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 2 2 | 16 16 | (-) 1696 | -0.005870 |
|
||
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 3392 | -0.004876 |
|
||
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 3503 | -0.004876 |
|
||
| 4 2 2 1 | 3 1 1 2 | 48 16 | (-) 1728 | -0.005868 |
|
||
| 4 2 2 1 | 7 1 1 2 | 52 16 | (-) 1732 | -0.005464 |
|
||
| 1 2 3 1 | 20 1 1 2 | 73 16 | (-) 1753 | 0.005868 |
|
||
| 1 2 3 1 | 21 1 1 2 | 74 16 | (-) 1754 | 0.005464 |
|
||
| 7 2 5 1 | 1 1 2 2 | 97 16 | (+) 1777 | -0.005042 |
|
||
| 7 2 5 1 | 1 1 2 2 | 97 16 | (-) 1777 | 0.010266 |
|
||
| 7 2 5 1 | 2 1 2 2 | 98 16 | (-) 1778 | -0.008105 |
|
||
| 7 2 5 1 | 1 1 2 3 | 97 31 | (-) 3457 | 0.014585 |
|
||
| 7 2 5 1 | 2 1 2 3 | 98 31 | (-) 3458 | -0.009782 |
|
||
| 3 1 1 2 | 1 1 2 1 | 16 46 | (-) 5056 | 0.005868 |
|
||
| 3 1 1 2 | 1 2 2 1 | 16 47 | (-) 5168 | 0.005464 |
|
||
| 3 1 1 2 | 1 11 2 1 | 16 56 | (-) 6176 | 0.005868 |
|
||
| 3 1 1 2 | 1 15 2 1 | 16 60 | (-) 6624 | 0.005464 |
|
||
| 4 1 2 2 | 1 9 1 1 | 46 54 | (-) 5982 | 0.006801 |
|
||
| 4 1 2 2 | 2 9 1 1 | 47 54 | (-) 5983 | -0.004392 |
|
||
| 4 1 2 2 | 1 10 1 1 | 46 55 | (-) 6094 | -0.004392 |
|
||
| 4 1 2 2 | 3 11 1 1 | 48 56 | (-) 6208 | 0.005669 |
|
||
| 4 1 2 2 | 1 12 1 1 | 46 57 | (+) 6318 | 0.005784 |
|
||
| 1 1 3 2 | 20 1 1 1 | 73 46 | (-) 5113 | -0.005669 |
|
||
| 7 1 5 2 | 1 9 2 1 | 97 54 | (+) 6033 | -0.009222 |
|
||
| 7 1 5 2 | 1 9 2 1 | 97 54 | (-) 6033 | 0.012501 |
|
||
| 7 1 5 2 | 2 9 2 1 | 98 54 | (-) 6034 | -0.005130 |
|
||
| 7 1 5 2 | 1 10 2 1 | 97 55 | (+) 6145 | 0.004401 |
|
||
| 3 6 1 5 | 1 1 2 2 | 16 97 | (+) 10768 | 0.005042 |
|
||
| 3 6 1 5 | 1 1 2 2 | 16 97 | (-) 10768 | 0.010266 |
|
||
| 3 6 1 5 | 1 1 3 2 | 31 97 | (-) 10783 | 0.014585 |
|
||
| 3 6 1 5 | 1 2 2 2 | 16 98 | (-) 10880 | -0.008105 |
|
||
| 3 6 1 5 | 1 2 3 2 | 31 98 | (-) 10895 | -0.009782 |
|
||
| 4 6 2 5 | 1 1 1 2 | 46 97 | (+) 10798 | 0.009222 |
|
||
| 4 6 2 5 | 1 1 1 2 | 46 97 | (-) 10798 | 0.012501 |
|
||
| 4 6 2 5 | 2 1 1 2 | 47 97 | (+) 10799 | -0.004401 |
|
||
| 4 6 2 5 | 1 2 1 2 | 46 98 | (-) 10910 | -0.005130 |
|
||
| 4 1 1 1 | 8 13 3 2 | 24 40 | (-) 15298 | 0.004692 |
|
||
| 4 1 1 1 | 3 5 1 3 | 3 59 | (+) 16607 | 0.011695 |
|
||
| 4 1 1 1 | 3 5 1 3 | 3 59 | (-) 16607 | -0.018200 |
|
||
| 4 1 1 1 | 4 5 1 3 | 4 59 | (+) 16608 | 0.008100 |
|
||
| 4 1 1 1 | 4 5 1 3 | 4 59 | (-) 16608 | -0.009237 |
|
||
| 4 1 1 1 | 5 5 1 3 | 5 59 | (-) 16609 | -0.004692 |
|
||
| 4 1 1 1 | 7 5 1 3 | 7 59 | (+) 16611 | -0.008633 |
|
||
| 4 1 1 1 | 7 5 1 3 | 7 59 | (-) 16611 | 0.010808 |
|
||
| 4 1 1 1 | 2 6 3 3 | 18 60 | (+) 16692 | -0.010815 |
|
||
| 4 1 1 1 | 2 6 3 3 | 18 60 | (-) 16692 | 0.015301 |
|
||
| 4 1 1 1 | 3 6 3 3 | 19 60 | (+) 16693 | -0.004927 |
|
||
| 4 1 1 1 | 3 6 3 3 | 19 60 | (-) 16693 | 0.006457 |
|
||
| 4 1 1 1 | 4 6 3 3 | 20 60 | (+) 16694 | -0.006744 |
|
||
| 4 1 1 1 | 4 6 3 3 | 20 60 | (-) 16694 | 0.010979 |
|
||
| 4 1 1 1 | 6 6 3 3 | 22 60 | (+) 16696 | 0.004414 |
|
||
| 4 1 1 1 | 7 6 3 3 | 23 60 | (-) 16697 | -0.005744 |
|
||
| 3 1 2 1 | 15 13 1 2 | 39 40 | (-) 15313 | -0.004692 |
|
||
| 3 1 2 1 | 6 5 1 3 | 30 59 | (-) 16634 | -0.019046 |
|
||
| 3 1 2 1 | 7 5 1 3 | 31 59 | (-) 16635 | 0.007332 |
|
||
| 3 1 2 1 | 8 5 1 3 | 32 59 | (-) 16636 | 0.008941 |
|
||
| 3 1 2 1 | 10 5 1 3 | 34 59 | (-) 16638 | -0.004574 |
|
||
| 2 1 3 1 | 7 4 1 3 | 46 58 | (-) 16580 | -0.004580 |
|
||
| 2 1 3 1 | 10 4 1 3 | 49 58 | (+) 16583 | 0.006397 |
|
||
| 2 1 3 1 | 10 4 1 3 | 49 58 | (-) 16583 | -0.004424 |
|
||
| 2 1 3 1 | 6 5 1 3 | 45 59 | (-) 16649 | -0.016904 |
|
||
| 2 1 3 1 | 7 5 1 3 | 46 59 | (-) 16650 | 0.004555 |
|
||
| 2 1 3 1 | 8 5 1 3 | 47 59 | (+) 16651 | -0.010524 |
|
||
| 2 1 3 1 | 8 5 1 3 | 47 59 | (-) 16651 | 0.009541 |
|
||
| 4 2 1 2 | 7 14 2 1 | 15 95 | (-) 19139 | 0.016904 |
|
||
| 4 2 1 2 | 8 14 2 1 | 16 95 | (-) 19140 | -0.004555 |
|
||
| 4 2 1 2 | 1 14 3 1 | 17 95 | (-) 19141 | -0.009541 |
|
||
| 4 2 1 2 | 3 15 1 1 | 3 96 | (+) 19197 | 0.010815 |
|
||
| 4 2 1 2 | 3 15 1 1 | 3 96 | (-) 19197 | -0.015301 |
|
||
| 4 2 1 2 | 4 15 1 1 | 4 96 | (+) 19198 | 0.004927 |
|
||
| 4 2 1 2 | 4 15 1 1 | 4 96 | (-) 19198 | -0.006457 |
|
||
| 4 2 1 2 | 5 15 1 1 | 5 96 | (+) 19199 | 0.006744 |
|
||
| 4 2 1 2 | 5 15 1 1 | 5 96 | (-) 19199 | -0.010979 |
|
||
| 4 2 1 2 | 7 15 1 1 | 7 96 | (+) 19201 | -0.004414 |
|
||
| 4 2 1 2 | 8 15 1 1 | 8 96 | (-) 19202 | 0.005744 |
|
||
| 3 2 2 2 | 7 13 1 1 | 31 94 | (-) 19085 | 0.004580 |
|
||
| 3 2 2 2 | 10 13 1 1 | 34 94 | (+) 19088 | -0.006397 |
|
||
| 3 2 2 2 | 10 13 1 1 | 34 94 | (-) 19088 | 0.004424 |
|
||
| 3 2 2 2 | 6 14 1 1 | 30 95 | (-) 19154 | 0.019046 |
|
||
| 3 2 2 2 | 7 14 1 1 | 31 95 | (-) 19155 | -0.007332 |
|
||
| 3 2 2 2 | 8 14 1 1 | 32 95 | (-) 19156 | -0.008941 |
|
||
| 3 2 2 2 | 10 14 1 1 | 34 95 | (-) 19158 | 0.004574 |
|
||
| 8 2 5 2 | 4 13 1 1 | 58 94 | (+) 19112 | -0.011695 |
|
||
| 8 2 5 2 | 4 13 1 1 | 58 94 | (-) 19112 | 0.018200 |
|
||
| 8 2 5 2 | 5 13 1 1 | 59 94 | (+) 19113 | -0.008100 |
|
||
| 8 2 5 2 | 5 13 1 1 | 59 94 | (-) 19113 | 0.009237 |
|
||
| 8 2 5 2 | 6 13 1 1 | 60 94 | (-) 19114 | -0.004692 |
|
||
| 8 2 5 2 | 8 13 1 1 | 62 94 | (+) 19116 | 0.008633 |
|
||
| 8 2 5 2 | 8 13 1 1 | 62 94 | (-) 19116 | -0.010808 |
|
||
| 8 3 5 3 | 7 3 2 1 | 69 99 | (+) 19473 | -0.010524 |
|
||
| 8 6 2 1 | 1 1 1 3 | 49 33 | (-) 27931 | -0.005150 |
|
||
| 3 6 5 1 | 1 1 2 2 | 100 17 | (-) 26158 | 0.005161 |
|
||
| 3 6 5 1 | 1 2 2 2 | 100 18 | (-) 26272 | -0.004502 |
|
||
| 3 6 5 1 | 1 1 2 3 | 100 33 | (-) 27982 | 0.014635 |
|
||
| 3 6 5 1 | 1 2 2 3 | 100 34 | (-) 28096 | -0.010090 |
|
||
| 7 5 1 2 | 1 9 3 1 | 33 57 | (-) 30651 | -0.005150 |
|
||
| 7 2 1 5 | 1 1 2 2 | 17 100 | (-) 35537 | 0.005161 |
|
||
| 7 2 1 5 | 2 1 2 2 | 18 100 | (-) 35538 | -0.004502 |
|
||
| 7 2 1 5 | 1 1 3 2 | 33 100 | (-) 35553 | 0.014635 |
|
||
| 7 2 1 5 | 2 1 3 2 | 34 100 | (-) 35554 | -0.010090 |
|
||
| 3 2 5 5 | 2 1 2 2 | 101 100 | (-) 35621 | -0.005126 |
|
||
| 3 2 5 5 | 1 2 2 2 | 100 101 | (-) 35734 | -0.005126 |
|
||
| 8 5 1 1 | 6 3 1 3 | 6 59 | (+) 41412 | -0.006860 |
|
||
| 8 5 1 1 | 6 3 1 3 | 6 59 | (-) 41412 | -0.005188 |
|
||
| 8 5 1 1 | 7 5 2 3 | 15 61 | (-) 41565 | -0.006411 |
|
||
| 8 5 1 1 | 8 5 2 3 | 16 61 | (-) 41566 | 0.004781 |
|
||
| 8 5 1 1 | 3 10 2 3 | 11 66 | (-) 41921 | -0.004567 |
|
||
| 7 5 2 1 | 7 5 1 3 | 31 61 | (-) 41581 | -0.011316 |
|
||
| 7 5 2 1 | 8 5 1 3 | 32 61 | (-) 41582 | 0.008667 |
|
||
| 4 5 5 1 | 1 7 1 3 | 57 63 | (-) 41751 | -0.005250 |
|
||
| 8 6 1 2 | 7 15 2 1 | 15 99 | (-) 44301 | 0.006411 |
|
||
| 8 6 1 2 | 8 15 2 1 | 16 99 | (-) 44302 | -0.004781 |
|
||
| 6 6 3 2 | 6 12 1 1 | 46 96 | (-) 44116 | 0.005188 |
|
||
| 4 6 5 2 | 7 14 2 1 | 71 98 | (+) 44285 | -0.006860 |
|
||
| 4 6 5 2 | 7 14 2 1 | 71 98 | (-) 44285 | 0.011316 |
|
||
| 4 6 5 2 | 8 14 2 1 | 72 98 | (-) 44286 | -0.008667 |
|
||
| 7 7 2 3 | 1 1 1 1 | 25 101 | (-) 44455 | 0.005250 |
|
||
| 6 7 3 3 | 11 3 1 1 | 51 103 | (-) 44625 | 0.004567 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9935
|
||
|
||
|
||
Printed all single excitations greater than 0.198800
|
||
|
||
|
||
Printed all double excitations greater than 0.004375
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.5171 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4644 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2732 % / 1.2624 %
|
||
|
||
||T1||/||T2|| : 8.0076
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 3 | 17 | | 0.986508 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 1 1 5 | 5 10 3 2 | 21 153 | (-) 48195 | -0.037533 |
|
||
| 8 1 1 5 | 6 10 3 2 | 22 153 | (-) 48196 | 0.027588 |
|
||
| 7 1 2 5 | 13 10 1 2 | 37 153 | (-) 48211 | -0.037533 |
|
||
| 7 1 2 5 | 14 10 1 2 | 38 153 | (-) 48212 | 0.027588 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9887
|
||
|
||
|
||
Printed all single excitations greater than 0.198458
|
||
|
||
|
||
Printed all double excitations greater than 0.024784
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 59136
|
||
Converging for 3 roots.
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5608444521 15.2613538684
|
||
2 0.6099759950 16.5982911576
|
||
3 0.6505777222 17.7031203576
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -108.735825571211350
|
||
@@ 5 2 -108.686694028363746
|
||
@@ 5 3 -108.646092301107217
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.2614 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6162 %
|
||
|
||
Double Excitation Contribution : 3.3838 %
|
||
|
||
||T1||/||T2|| : 5.3434
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 85 | | 0.659748 |
|
||
| 6 2 | 2 1 | 86 | | -0.214396 |
|
||
| 7 3 | 1 1 | 101 | | -0.659748 |
|
||
| 7 3 | 2 1 | 102 | | 0.214396 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 1 1 | 1 3 3 3 | 33 33 | 32071 | 0.054258 |
|
||
| 7 3 1 1 | 1 3 3 3 | 33 33 | 44839 | -0.054258 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9841
|
||
|
||
Printed all single excitations greater than 0.196587
|
||
|
||
Printed all double excitations greater than 0.036790
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.5983 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1336 %
|
||
|
||
Double Excitation Contribution : 4.8664 %
|
||
|
||
||T1||/||T2|| : 4.4214
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 2 | 144 | | -0.397498 |
|
||
| 5 1 | 1 3 | 57 | | 0.816472 |
|
||
| 6 2 | 1 1 | 85 | | -0.225604 |
|
||
| 7 3 | 1 1 | 101 | | -0.225604 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 2 3 3 | 57 56 | 9407 | -0.067558 |
|
||
| 1 1 5 1 | 26 2 1 3 | 142 56 | 9492 | 0.058820 |
|
||
| 5 2 1 2 | 2 3 3 1 | 58 84 | 14168 | 0.045571 |
|
||
| 5 3 1 3 | 10 4 1 1 | 10 100 | 16840 | 0.045571 |
|
||
| 5 5 1 5 | 23 3 2 2 | 51 142 | 24021 | -0.047536 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9700
|
||
|
||
Printed all single excitations greater than 0.195073
|
||
|
||
Printed all double excitations greater than 0.044120
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.7031 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.7216 %
|
||
|
||
Double Excitation Contribution : 6.2784 %
|
||
|
||
||T1||/||T2|| : 3.8636
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 2 | 144 | | -0.737121 |
|
||
| 1 5 | 2 2 | 145 | | 0.194542 |
|
||
| 5 1 | 1 3 | 57 | | -0.464376 |
|
||
| 6 2 | 1 1 | 85 | | -0.253416 |
|
||
| 7 3 | 1 1 | 101 | | -0.253416 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 2 3 3 1 | 58 84 | 14168 | -0.051966 |
|
||
| 1 2 5 2 | 27 2 1 1 | 143 83 | 14083 | -0.065172 |
|
||
| 1 2 5 2 | 24 3 1 1 | 140 84 | 14250 | 0.055774 |
|
||
| 5 3 1 3 | 10 4 1 1 | 10 100 | 16840 | -0.051966 |
|
||
| 6 3 2 3 | 11 3 1 1 | 95 99 | 16755 | -0.065172 |
|
||
| 6 3 2 3 | 8 4 1 1 | 92 100 | 16922 | 0.055774 |
|
||
| 1 5 5 5 | 20 2 1 2 | 136 141 | 23936 | 0.074231 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9751
|
||
|
||
Printed all single excitations greater than 0.193620
|
||
|
||
Printed all double excitations greater than 0.050113
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 118102
|
||
Converging for 3 roots.
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4723618091 12.8536186737
|
||
2 0.5137803399 13.9806742280
|
||
3 0.5879269242 15.9983054224
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -108.824308214213858
|
||
@@ 5 2 -108.782889683441269
|
||
@@ 5 3 -108.708743099098896
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.8536 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4055 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1488 % / 0.4457 %
|
||
|
||
||T1||/||T2|| : 12.9313
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 85 | | 0.636956 |
|
||
| 6 2 | 2 1 | 86 | | -0.279745 |
|
||
| 7 3 | 1 1 | 101 | | 0.636956 |
|
||
| 7 3 | 2 1 | 102 | | -0.279745 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 28 2 3 3 | 84 56 | (-) 9434 | 0.003366 |
|
||
| 6 1 2 1 | 15 2 1 3 | 99 56 | (-) 9449 | 0.003366 |
|
||
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | -0.006637 |
|
||
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | 0.007393 |
|
||
| 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | -0.005603 |
|
||
| 5 2 1 2 | 4 3 3 1 | 60 84 | (-) 14170 | -0.004477 |
|
||
| 5 2 1 2 | 7 3 3 1 | 63 84 | (-) 14173 | 0.003318 |
|
||
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | -0.005101 |
|
||
| 1 2 5 2 | 2 2 1 1 | 118 83 | (+) 14058 | 0.003257 |
|
||
| 1 2 5 2 | 3 2 1 1 | 119 83 | (+) 14059 | -0.003396 |
|
||
| 1 2 5 2 | 27 2 1 1 | 143 83 | (+) 14083 | -0.003882 |
|
||
| 1 2 5 2 | 1 2 2 1 | 144 83 | (-) 14084 | 0.004896 |
|
||
| 1 2 5 2 | 3 2 2 1 | 146 83 | (-) 14086 | -0.004131 |
|
||
| 1 2 5 2 | 4 2 2 1 | 147 83 | (+) 14087 | 0.003086 |
|
||
| 1 2 5 2 | 4 2 2 1 | 147 83 | (-) 14087 | -0.003433 |
|
||
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.009966 |
|
||
| 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | 0.007267 |
|
||
| 1 2 5 2 | 18 5 1 1 | 134 86 | (-) 14584 | 0.003312 |
|
||
| 5 3 1 3 | 14 3 3 1 | 70 99 | (+) 16730 | -0.003257 |
|
||
| 5 3 1 3 | 15 3 3 1 | 71 99 | (+) 16731 | -0.003396 |
|
||
| 5 3 1 3 | 12 4 1 1 | 12 100 | (-) 16842 | -0.004477 |
|
||
| 5 3 1 3 | 15 4 1 1 | 15 100 | (-) 16845 | 0.003318 |
|
||
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | -0.005101 |
|
||
| 6 3 2 3 | 11 3 1 1 | 95 99 | (+) 16755 | -0.003882 |
|
||
| 6 3 2 3 | 12 3 1 1 | 96 99 | (-) 16756 | 0.004896 |
|
||
| 6 3 2 3 | 14 3 1 1 | 98 99 | (-) 16758 | -0.004131 |
|
||
| 6 3 2 3 | 15 3 1 1 | 99 99 | (+) 16759 | 0.003086 |
|
||
| 6 3 2 3 | 15 3 1 1 | 99 99 | (-) 16759 | -0.003433 |
|
||
| 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | 0.007267 |
|
||
| 6 3 2 3 | 2 6 1 1 | 86 102 | (-) 17256 | 0.003312 |
|
||
| 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | -0.003890 |
|
||
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | 0.007393 |
|
||
| 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | 0.007706 |
|
||
| 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | -0.005603 |
|
||
| 1 3 5 3 | 10 3 1 1 | 126 99 | (+) 16786 | -0.005258 |
|
||
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | 0.009966 |
|
||
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | -0.006637 |
|
||
| 1 3 5 3 | 3 4 1 1 | 119 100 | (+) 16949 | -0.003608 |
|
||
| 1 3 5 3 | 4 4 1 1 | 120 100 | (+) 16950 | -0.003479 |
|
||
| 1 3 5 3 | 5 4 1 1 | 121 100 | (+) 16951 | 0.004629 |
|
||
| 1 3 5 3 | 7 4 1 1 | 123 100 | (+) 16953 | 0.003085 |
|
||
| 5 5 1 5 | 8 3 1 2 | 8 142 | (-) 23978 | -0.003803 |
|
||
| 5 5 1 5 | 10 3 1 2 | 10 142 | (-) 23980 | 0.003549 |
|
||
| 5 5 1 5 | 12 3 1 2 | 12 142 | (-) 23982 | 0.003289 |
|
||
| 1 5 5 5 | 20 2 2 2 | 163 141 | (-) 23963 | -0.003803 |
|
||
| 1 5 5 5 | 22 2 2 2 | 165 141 | (-) 23965 | 0.003549 |
|
||
| 1 5 5 5 | 24 2 2 2 | 167 141 | (-) 23967 | 0.003289 |
|
||
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 30217 | -0.003564 |
|
||
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | 0.007601 |
|
||
| 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | 0.005827 |
|
||
| 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.007601 |
|
||
| 6 2 1 1 | 10 2 3 2 | 42 17 | (-) 30256 | -0.005827 |
|
||
| 6 2 1 1 | 14 3 1 2 | 14 18 | (-) 30342 | -0.003975 |
|
||
| 6 2 1 1 | 7 3 3 2 | 39 18 | (-) 30367 | 0.003975 |
|
||
| 6 2 1 1 | 9 3 1 3 | 9 33 | (-) 32047 | -0.007885 |
|
||
| 6 2 1 1 | 11 3 1 3 | 11 33 | (-) 32049 | -0.003540 |
|
||
| 6 2 1 1 | 2 3 3 3 | 34 33 | (-) 32072 | 0.003443 |
|
||
| 6 2 1 1 | 7 4 1 3 | 7 34 | (-) 32159 | 0.003680 |
|
||
| 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.004566 |
|
||
| 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | 0.005168 |
|
||
| 8 2 3 1 | 6 2 1 3 | 82 32 | (-) 32006 | 0.003308 |
|
||
| 2 2 5 1 | 3 1 2 2 | 102 16 | (-) 30202 | 0.003469 |
|
||
| 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | 0.007885 |
|
||
| 2 2 5 1 | 6 2 2 3 | 105 32 | (-) 32029 | 0.003540 |
|
||
| 2 2 5 1 | 12 3 1 3 | 96 33 | (-) 32134 | -0.003680 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | 0.004598 |
|
||
| 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | -0.003703 |
|
||
| 2 1 5 2 | 12 5 2 1 | 111 50 | (+) 34087 | -0.004057 |
|
||
| 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | 0.006640 |
|
||
| 2 1 5 2 | 13 5 2 1 | 112 50 | (-) 34088 | -0.004353 |
|
||
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.008148 |
|
||
| 2 1 5 2 | 11 6 2 1 | 110 51 | (-) 34200 | -0.004221 |
|
||
| 2 1 5 2 | 8 7 2 1 | 107 52 | (-) 34311 | 0.003573 |
|
||
| 2 1 5 2 | 9 7 2 1 | 108 52 | (+) 34312 | 0.003254 |
|
||
| 2 1 5 2 | 6 8 2 1 | 105 53 | (-) 34423 | -0.004243 |
|
||
| 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | 0.005405 |
|
||
| 2 1 5 2 | 3 10 2 1 | 102 55 | (-) 34648 | -0.003344 |
|
||
| 6 4 1 3 | 10 4 1 1 | 10 76 | (+) 36950 | 0.005671 |
|
||
| 6 4 1 3 | 8 5 1 1 | 8 77 | (+) 37062 | 0.003351 |
|
||
| 5 4 2 3 | 11 4 1 1 | 59 76 | (-) 36999 | 0.008148 |
|
||
| 5 4 2 3 | 12 4 1 1 | 60 76 | (-) 37000 | -0.004221 |
|
||
| 5 4 2 3 | 9 5 1 1 | 57 77 | (-) 37111 | 0.005405 |
|
||
| 5 4 2 3 | 10 5 1 1 | 58 77 | (-) 37112 | -0.003344 |
|
||
| 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | -0.003831 |
|
||
| 6 6 1 5 | 5 7 1 2 | 5 103 | (-) 40023 | 0.003282 |
|
||
| 7 3 1 1 | 3 2 1 2 | 3 17 | (-) 42985 | -0.003564 |
|
||
| 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.007601 |
|
||
| 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 42997 | -0.005827 |
|
||
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | -0.007601 |
|
||
| 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | -0.005827 |
|
||
| 7 3 1 1 | 12 3 1 2 | 12 18 | (-) 43108 | 0.003975 |
|
||
| 7 3 1 1 | 6 3 2 2 | 22 18 | (-) 43118 | 0.003975 |
|
||
| 7 3 1 1 | 2 3 3 3 | 34 33 | (-) 44840 | 0.003443 |
|
||
| 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.004566 |
|
||
| 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | 0.005168 |
|
||
| 5 3 3 1 | 26 2 1 3 | 82 32 | (-) 44774 | 0.003308 |
|
||
| 3 3 5 1 | 3 1 2 2 | 102 16 | (-) 42970 | 0.003469 |
|
||
| 3 3 5 1 | 12 2 1 3 | 96 32 | (-) 44788 | -0.007885 |
|
||
| 3 3 5 1 | 14 2 1 3 | 98 32 | (-) 44790 | -0.003540 |
|
||
| 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | -0.007885 |
|
||
| 3 3 5 1 | 14 2 2 3 | 113 32 | (-) 44805 | -0.003540 |
|
||
| 3 3 5 1 | 10 3 1 3 | 94 33 | (-) 44900 | 0.003680 |
|
||
| 3 3 5 1 | 5 3 2 3 | 104 33 | (-) 44910 | 0.003680 |
|
||
| 7 4 1 2 | 1 4 1 1 | 1 49 | (-) 46631 | 0.008148 |
|
||
| 7 4 1 2 | 2 4 1 1 | 2 49 | (-) 46632 | -0.004221 |
|
||
| 3 4 5 2 | 14 4 2 1 | 113 49 | (-) 46743 | 0.005405 |
|
||
| 3 4 5 2 | 15 4 2 1 | 114 49 | (-) 46744 | -0.003344 |
|
||
| 7 1 1 3 | 10 6 3 1 | 42 59 | (+) 47812 | 0.005671 |
|
||
| 7 1 1 3 | 2 10 3 1 | 34 63 | (+) 48260 | 0.003351 |
|
||
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | 0.004598 |
|
||
| 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | -0.003703 |
|
||
| 3 1 5 3 | 11 5 1 1 | 95 58 | (+) 47751 | -0.004057 |
|
||
| 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | 0.006640 |
|
||
| 3 1 5 3 | 12 5 1 1 | 96 58 | (-) 47752 | -0.004353 |
|
||
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.008148 |
|
||
| 3 1 5 3 | 10 6 1 1 | 94 59 | (-) 47864 | 0.004221 |
|
||
| 3 1 5 3 | 7 7 1 1 | 91 60 | (-) 47975 | 0.003573 |
|
||
| 3 1 5 3 | 8 7 1 1 | 92 60 | (+) 47976 | 0.003254 |
|
||
| 3 1 5 3 | 5 8 1 1 | 89 61 | (-) 48087 | -0.004243 |
|
||
| 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | -0.005405 |
|
||
| 3 1 5 3 | 2 10 1 1 | 86 63 | (-) 48312 | 0.003344 |
|
||
| 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | -0.003831 |
|
||
| 7 7 1 5 | 5 7 1 2 | 5 103 | (-) 52791 | 0.003282 |
|
||
| 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | -0.003257 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | -0.003257 |
|
||
| 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | 0.003890 |
|
||
| 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | -0.007706 |
|
||
| 8 2 1 3 | 5 1 3 1 | 21 40 | (+) 56755 | 0.005258 |
|
||
| 8 2 1 3 | 7 2 2 1 | 15 41 | (+) 56821 | 0.003608 |
|
||
| 8 2 1 3 | 8 2 2 1 | 16 41 | (+) 56822 | 0.003479 |
|
||
| 8 2 1 3 | 1 2 3 1 | 17 41 | (+) 56823 | -0.004629 |
|
||
| 8 2 1 3 | 3 2 3 1 | 19 41 | (+) 56825 | -0.003085 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9855
|
||
|
||
|
||
Printed all single excitations greater than 0.199405
|
||
|
||
|
||
Printed all double excitations greater than 0.003084
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.9807 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3685 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1175 % / 0.5141 %
|
||
|
||
||T1||/||T2|| : 12.5436
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 85 | | -0.652508 |
|
||
| 6 2 | 2 1 | 86 | | 0.256375 |
|
||
| 7 3 | 1 1 | 101 | | 0.652508 |
|
||
| 7 3 | 2 1 | 102 | | -0.256375 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | 0.006761 |
|
||
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | -0.004407 |
|
||
| 5 2 1 2 | 16 3 1 1 | 16 84 | (-) 14126 | 0.009854 |
|
||
| 5 2 1 2 | 19 3 1 1 | 19 84 | (-) 14129 | -0.006641 |
|
||
| 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.004534 |
|
||
| 5 2 1 2 | 4 3 3 1 | 60 84 | (-) 14170 | 0.005340 |
|
||
| 5 2 1 2 | 7 3 3 1 | 63 84 | (-) 14173 | -0.003704 |
|
||
| 5 2 1 2 | 12 4 1 1 | 12 85 | (-) 14292 | -0.005318 |
|
||
| 5 2 1 2 | 13 4 1 1 | 13 85 | (-) 14293 | -0.004205 |
|
||
| 5 2 1 2 | 14 4 1 1 | 14 85 | (-) 14294 | 0.005935 |
|
||
| 5 2 1 2 | 16 4 1 1 | 16 85 | (-) 14296 | 0.003824 |
|
||
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.003812 |
|
||
| 5 2 1 2 | 9 5 1 1 | 9 86 | (-) 14459 | -0.003988 |
|
||
| 5 2 1 2 | 11 5 1 1 | 11 86 | (-) 14461 | 0.003723 |
|
||
| 5 2 1 2 | 6 6 1 1 | 6 87 | (-) 14626 | -0.003369 |
|
||
| 5 2 1 2 | 8 6 1 1 | 8 87 | (-) 14628 | 0.003895 |
|
||
| 1 2 5 2 | 3 2 1 1 | 119 83 | (+) 14059 | 0.003645 |
|
||
| 1 2 5 2 | 27 2 1 1 | 143 83 | (+) 14083 | 0.003401 |
|
||
| 1 2 5 2 | 1 2 2 1 | 144 83 | (+) 14084 | 0.003282 |
|
||
| 1 2 5 2 | 1 2 2 1 | 144 83 | (-) 14084 | -0.005748 |
|
||
| 1 2 5 2 | 3 2 2 1 | 146 83 | (-) 14086 | 0.004422 |
|
||
| 1 2 5 2 | 4 2 2 1 | 147 83 | (+) 14087 | -0.003551 |
|
||
| 1 2 5 2 | 4 2 2 1 | 147 83 | (-) 14087 | 0.004000 |
|
||
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | -0.010355 |
|
||
| 1 2 5 2 | 24 3 1 1 | 140 84 | (+) 14250 | 0.003519 |
|
||
| 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | -0.005622 |
|
||
| 5 3 1 3 | 15 3 3 1 | 71 99 | (+) 16731 | -0.003645 |
|
||
| 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | -0.004534 |
|
||
| 5 3 1 3 | 12 4 1 1 | 12 100 | (-) 16842 | -0.005340 |
|
||
| 5 3 1 3 | 15 4 1 1 | 15 100 | (-) 16845 | 0.003704 |
|
||
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | -0.003812 |
|
||
| 6 3 2 3 | 11 3 1 1 | 95 99 | (+) 16755 | -0.003401 |
|
||
| 6 3 2 3 | 12 3 1 1 | 96 99 | (+) 16756 | -0.003282 |
|
||
| 6 3 2 3 | 12 3 1 1 | 96 99 | (-) 16756 | 0.005748 |
|
||
| 6 3 2 3 | 14 3 1 1 | 98 99 | (-) 16758 | -0.004422 |
|
||
| 6 3 2 3 | 15 3 1 1 | 99 99 | (+) 16759 | 0.003551 |
|
||
| 6 3 2 3 | 15 3 1 1 | 99 99 | (-) 16759 | -0.004000 |
|
||
| 6 3 2 3 | 8 4 1 1 | 92 100 | (+) 16922 | -0.003519 |
|
||
| 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | 0.005622 |
|
||
| 7 3 3 3 | 16 5 1 1 | 116 101 | (-) 17116 | 0.003988 |
|
||
| 7 3 3 3 | 13 6 1 1 | 113 102 | (-) 17283 | 0.003369 |
|
||
| 7 3 3 3 | 15 6 1 1 | 115 102 | (-) 17285 | -0.003895 |
|
||
| 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | -0.005653 |
|
||
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | 0.004407 |
|
||
| 1 3 5 3 | 7 3 1 1 | 123 99 | (-) 16783 | -0.009854 |
|
||
| 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | 0.005598 |
|
||
| 1 3 5 3 | 10 3 1 1 | 126 99 | (-) 16786 | 0.006641 |
|
||
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | 0.010355 |
|
||
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | -0.006761 |
|
||
| 1 3 5 3 | 3 4 1 1 | 119 100 | (-) 16949 | 0.005318 |
|
||
| 1 3 5 3 | 4 4 1 1 | 120 100 | (+) 16950 | 0.003295 |
|
||
| 1 3 5 3 | 4 4 1 1 | 120 100 | (-) 16950 | 0.004205 |
|
||
| 1 3 5 3 | 5 4 1 1 | 121 100 | (-) 16951 | -0.005935 |
|
||
| 1 3 5 3 | 7 4 1 1 | 123 100 | (-) 16953 | -0.003824 |
|
||
| 1 3 5 3 | 2 5 1 1 | 118 101 | (-) 17118 | -0.003723 |
|
||
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 30217 | 0.003647 |
|
||
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.007771 |
|
||
| 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | -0.006135 |
|
||
| 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | 0.004269 |
|
||
| 6 2 1 1 | 10 2 3 2 | 42 17 | (-) 30256 | 0.004438 |
|
||
| 6 2 1 1 | 14 3 1 2 | 14 18 | (-) 30342 | 0.003914 |
|
||
| 6 2 1 1 | 2 3 3 3 | 34 33 | (-) 32072 | -0.003596 |
|
||
| 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | 0.004597 |
|
||
| 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | -0.005415 |
|
||
| 8 2 3 1 | 6 2 1 3 | 82 32 | (-) 32006 | -0.003573 |
|
||
| 2 2 5 1 | 3 1 2 2 | 102 16 | (-) 30202 | -0.003619 |
|
||
| 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | -0.003427 |
|
||
| 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | -0.007801 |
|
||
| 2 2 5 1 | 6 2 2 3 | 105 32 | (-) 32029 | -0.003579 |
|
||
| 2 2 5 1 | 10 3 1 3 | 94 33 | (-) 32132 | 0.003245 |
|
||
| 2 2 5 1 | 12 3 1 3 | 96 33 | (-) 32134 | 0.003772 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.005861 |
|
||
| 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | 0.004470 |
|
||
| 8 1 3 2 | 7 7 1 1 | 83 52 | (-) 34287 | -0.003451 |
|
||
| 2 1 5 2 | 3 5 1 1 | 87 50 | (-) 34063 | -0.003298 |
|
||
| 2 1 5 2 | 12 5 2 1 | 111 50 | (+) 34087 | 0.004557 |
|
||
| 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | -0.007066 |
|
||
| 2 1 5 2 | 13 5 2 1 | 112 50 | (-) 34088 | 0.004513 |
|
||
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | -0.007969 |
|
||
| 2 1 5 2 | 11 6 2 1 | 110 51 | (-) 34200 | 0.004135 |
|
||
| 2 1 5 2 | 8 7 2 1 | 107 52 | (-) 34311 | -0.003509 |
|
||
| 2 1 5 2 | 6 8 2 1 | 105 53 | (-) 34423 | 0.004422 |
|
||
| 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | -0.005368 |
|
||
| 2 1 5 2 | 3 10 2 1 | 102 55 | (-) 34648 | 0.003292 |
|
||
| 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | 0.003808 |
|
||
| 7 3 1 1 | 3 2 1 2 | 3 17 | (-) 42985 | -0.003647 |
|
||
| 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.004269 |
|
||
| 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 42997 | -0.004438 |
|
||
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | -0.007771 |
|
||
| 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | -0.006135 |
|
||
| 7 3 1 1 | 6 3 2 2 | 22 18 | (-) 43118 | 0.003914 |
|
||
| 7 3 1 1 | 2 3 3 3 | 34 33 | (-) 44840 | 0.003596 |
|
||
| 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.004597 |
|
||
| 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | 0.005415 |
|
||
| 5 3 3 1 | 26 2 1 3 | 82 32 | (-) 44774 | 0.003573 |
|
||
| 3 3 5 1 | 3 1 2 2 | 102 16 | (-) 42970 | 0.003619 |
|
||
| 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.003427 |
|
||
| 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | -0.007801 |
|
||
| 3 3 5 1 | 14 2 2 3 | 113 32 | (-) 44805 | -0.003579 |
|
||
| 3 3 5 1 | 3 3 2 3 | 102 33 | (-) 44908 | -0.003245 |
|
||
| 3 3 5 1 | 5 3 2 3 | 104 33 | (-) 44910 | 0.003772 |
|
||
| 7 1 1 3 | 12 5 3 1 | 44 58 | (-) 47700 | 0.003298 |
|
||
| 7 1 1 3 | 8 7 3 1 | 40 60 | (-) 47924 | 0.003451 |
|
||
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | 0.005861 |
|
||
| 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | -0.004470 |
|
||
| 3 1 5 3 | 11 5 1 1 | 95 58 | (+) 47751 | -0.004557 |
|
||
| 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | 0.007066 |
|
||
| 3 1 5 3 | 12 5 1 1 | 96 58 | (-) 47752 | -0.004513 |
|
||
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.007969 |
|
||
| 3 1 5 3 | 10 6 1 1 | 94 59 | (-) 47864 | 0.004135 |
|
||
| 3 1 5 3 | 7 7 1 1 | 91 60 | (-) 47975 | 0.003509 |
|
||
| 3 1 5 3 | 5 8 1 1 | 89 61 | (-) 48087 | -0.004422 |
|
||
| 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | -0.005368 |
|
||
| 3 1 5 3 | 2 10 1 1 | 86 63 | (-) 48312 | 0.003292 |
|
||
| 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | -0.003808 |
|
||
| 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | -0.003574 |
|
||
| 7 4 2 1 | 9 8 1 3 | 33 24 | (-) 55615 | -0.004285 |
|
||
| 7 4 2 1 | 10 8 1 3 | 34 24 | (-) 55616 | -0.003997 |
|
||
| 6 4 3 1 | 1 8 1 3 | 41 24 | (-) 55623 | -0.005319 |
|
||
| 4 4 5 1 | 3 8 2 3 | 67 24 | (-) 55649 | -0.004999 |
|
||
| 8 3 1 2 | 7 1 2 1 | 15 25 | (+) 55669 | -0.003194 |
|
||
| 8 3 1 2 | 7 1 2 1 | 15 25 | (-) 55669 | -0.005116 |
|
||
| 8 3 1 2 | 8 1 2 1 | 16 25 | (-) 55670 | -0.003712 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | 0.003574 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 40 | (-) 56735 | 0.004285 |
|
||
| 8 2 1 3 | 2 1 1 1 | 2 40 | (-) 56736 | 0.003997 |
|
||
| 8 2 1 3 | 1 1 2 1 | 9 40 | (-) 56743 | 0.005319 |
|
||
| 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | -0.005653 |
|
||
| 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | 0.005598 |
|
||
| 8 2 1 3 | 4 1 3 1 | 20 40 | (-) 56754 | 0.004999 |
|
||
| 8 2 1 3 | 8 2 2 1 | 16 41 | (+) 56822 | 0.003295 |
|
||
| 6 2 3 3 | 15 1 1 1 | 55 40 | (+) 56789 | 0.003194 |
|
||
| 6 2 3 3 | 15 1 1 1 | 55 40 | (-) 56789 | 0.005116 |
|
||
| 6 2 3 3 | 16 1 1 1 | 56 40 | (-) 56790 | 0.003712 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9931
|
||
|
||
|
||
Printed all single excitations greater than 0.199367
|
||
|
||
|
||
Printed all double excitations greater than 0.003179
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.9983 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8460 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2290 % / 0.9250 %
|
||
|
||
||T1||/||T2|| : 9.2550
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 2 | 144 | | -0.460320 |
|
||
| 5 1 | 1 3 | 57 | | 0.844027 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.026637 |
|
||
| 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.026637 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9621
|
||
|
||
|
||
Printed all single excitations greater than 0.198843
|
||
|
||
|
||
Printed all double excitations greater than 0.021485
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 54236
|
||
Converging for 3 roots.
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4688509774 12.7580840835
|
||
2 0.6967271431 18.9589099817
|
||
3 0.7481531778 20.3582835700
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -108.827819045909933
|
||
@@ 6 2 -108.599942880171113
|
||
@@ 6 3 -108.548516845484158
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.7581 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.7108 %
|
||
|
||
Double Excitation Contribution : 5.2892 %
|
||
|
||
||T1||/||T2|| : 4.2316
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 3 | 33 | | 0.928969 |
|
||
| 6 1 | 2 3 | 34 | | -0.271793 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.069154 |
|
||
| 5 1 1 2 | 19 23 1 1 | 19 68 | 11409 | -0.049088 |
|
||
| 6 1 2 2 | 13 12 1 1 | 97 57 | 9617 | -0.062018 |
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.108057 |
|
||
| 1 1 5 2 | 13 11 2 1 | 156 56 | 9506 | -0.046541 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9807
|
||
|
||
Printed all single excitations greater than 0.194639
|
||
|
||
Printed all double excitations greater than 0.045996
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.9589 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.1525 %
|
||
|
||
Double Excitation Contribution : 5.8475 %
|
||
|
||
||T1||/||T2|| : 4.0127
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 2 | 100 | | 0.957756 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 3 12 2 1 | 31 57 | 9551 | -0.058690 |
|
||
| 5 1 1 2 | 11 22 1 1 | 11 67 | 11231 | 0.080071 |
|
||
| 6 1 2 2 | 5 11 1 1 | 89 56 | 9439 | 0.078029 |
|
||
| 1 1 5 2 | 7 22 1 1 | 123 67 | 11343 | -0.059020 |
|
||
| 5 6 1 5 | 11 15 3 1 | 67 95 | 16047 | -0.049804 |
|
||
| 5 5 2 5 | 10 7 1 2 | 58 146 | 35628 | -0.060951 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9710
|
||
|
||
Printed all single excitations greater than 0.194064
|
||
|
||
Printed all double excitations greater than 0.048363
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.3583 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8638 %
|
||
|
||
Double Excitation Contribution : 4.1362 %
|
||
|
||
||T1||/||T2|| : 4.8142
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 49 | | 0.969476 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.042773 |
|
||
| 6 1 1 1 | 12 22 1 2 | 12 49 | 24524 | 0.042494 |
|
||
| 6 1 1 1 | 4 18 1 3 | 4 72 | 27138 | -0.053592 |
|
||
| 6 1 1 1 | 3 18 2 3 | 19 72 | 27153 | -0.046096 |
|
||
| 5 1 2 1 | 14 18 1 3 | 62 72 | 27196 | 0.060431 |
|
||
| 5 1 2 1 | 16 18 1 3 | 64 72 | 27198 | 0.043182 |
|
||
| 2 1 5 1 | 7 17 1 3 | 91 71 | 27111 | -0.046854 |
|
||
| 2 1 5 1 | 8 17 1 3 | 92 71 | 27112 | -0.041599 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9788
|
||
|
||
Printed all single excitations greater than 0.195820
|
||
|
||
Printed all double excitations greater than 0.040675
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 108358
|
||
Converging for 3 roots.
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4166172363 11.3367316851
|
||
2 0.6881894508 18.7265875539
|
||
3 0.7424869500 20.2040976682
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -108.880052787033733
|
||
@@ 6 2 -108.608480572559671
|
||
@@ 6 3 -108.554183073287277
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.3367 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8581 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2253 % / 0.9165 %
|
||
|
||
||T1||/||T2|| : 9.3047
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 3 | 33 | | 0.933904 |
|
||
| 6 1 | 2 3 | 34 | | -0.328230 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.037502 |
|
||
| 5 1 1 2 | 19 23 1 1 | 19 68 | (-) 11409 | -0.026393 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9910
|
||
|
||
|
||
Printed all single excitations greater than 0.198855
|
||
|
||
|
||
Printed all double excitations greater than 0.021372
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.7266 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3480 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2405 % / 1.4115 %
|
||
|
||
||T1||/||T2|| : 7.7159
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 2 | 100 | | 0.954471 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 3 12 2 1 | 31 57 | (-) 9551 | -0.028272 |
|
||
| 5 1 1 2 | 11 22 1 1 | 11 67 | (-) 11231 | 0.038972 |
|
||
| 6 1 2 2 | 5 11 1 1 | 89 56 | (-) 9439 | 0.039454 |
|
||
| 1 1 5 2 | 7 22 1 1 | 123 67 | (-) 11343 | -0.028843 |
|
||
| 5 1 2 1 | 20 21 1 2 | 68 48 | (-) 24466 | 0.025783 |
|
||
| 5 5 2 5 | 10 7 1 2 | 58 146 | (-) 35628 | 0.034234 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9579
|
||
|
||
|
||
Printed all single excitations greater than 0.198341
|
||
|
||
|
||
Printed all double excitations greater than 0.025706
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.2041 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6575 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2982 % / 1.0443 %
|
||
|
||
||T1||/||T2|| : 8.5726
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 49 | | 0.966429 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 1 1 | 12 22 1 2 | 12 49 | (-) 24524 | 0.025033 |
|
||
| 6 1 1 1 | 4 18 1 3 | 4 72 | (-) 27138 | 0.027261 |
|
||
| 2 1 5 1 | 7 17 1 3 | 91 71 | (-) 27111 | 0.024169 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9674
|
||
|
||
|
||
Printed all single excitations greater than 0.198653
|
||
|
||
|
||
Printed all double excitations greater than 0.023173
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 54236
|
||
Converging for 3 roots.
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4688509774 12.7580840835
|
||
2 0.6967271431 18.9589099817
|
||
3 0.7481531778 20.3582835700
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -108.827819045909948
|
||
@@ 7 2 -108.599942880170914
|
||
@@ 7 3 -108.548516845484144
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.7581 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.7108 %
|
||
|
||
Double Excitation Contribution : 5.2892 %
|
||
|
||
||T1||/||T2|| : 4.2316
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 3 | 33 | | 0.928969 |
|
||
| 7 1 | 2 3 | 34 | | -0.271793 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.108057 |
|
||
| 5 1 1 3 | 22 14 3 1 | 78 67 | 11298 | -0.046541 |
|
||
| 5 1 1 3 | 19 15 1 1 | 19 68 | 11409 | -0.062018 |
|
||
| 6 1 2 3 | 13 4 1 1 | 97 57 | 9617 | -0.049088 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.069154 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9807
|
||
|
||
Printed all single excitations greater than 0.194639
|
||
|
||
Printed all double excitations greater than 0.045996
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.9589 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.1525 %
|
||
|
||
Double Excitation Contribution : 5.8475 %
|
||
|
||
||T1||/||T2|| : 4.0127
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 2 | 100 | | 0.957756 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 3 4 2 1 | 31 57 | 9551 | -0.059020 |
|
||
| 5 1 1 3 | 11 14 1 1 | 11 67 | 11231 | 0.078029 |
|
||
| 6 1 2 3 | 5 3 1 1 | 89 56 | 9439 | 0.080071 |
|
||
| 1 1 5 3 | 7 14 1 1 | 123 67 | 11343 | -0.058690 |
|
||
| 5 7 1 5 | 11 15 3 1 | 67 95 | 16047 | -0.049804 |
|
||
| 5 5 3 5 | 2 7 1 2 | 58 146 | 43608 | -0.060951 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9710
|
||
|
||
Printed all single excitations greater than 0.194064
|
||
|
||
Printed all double excitations greater than 0.048363
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.3583 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8638 %
|
||
|
||
Double Excitation Contribution : 4.1362 %
|
||
|
||
||T1||/||T2|| : 4.8142
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 57 | | 0.969476 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.042773 |
|
||
| 7 1 1 1 | 12 22 1 2 | 12 49 | 32504 | 0.042494 |
|
||
| 7 2 1 2 | 14 3 2 1 | 30 84 | 36512 | 0.060431 |
|
||
| 7 2 1 2 | 16 3 2 1 | 32 84 | 36514 | 0.043182 |
|
||
| 5 2 3 2 | 3 2 1 1 | 59 83 | 36427 | -0.046854 |
|
||
| 5 2 3 2 | 4 2 1 1 | 60 83 | 36428 | -0.041599 |
|
||
| 3 2 5 2 | 2 2 1 1 | 86 83 | 36454 | -0.046096 |
|
||
| 3 2 5 2 | 2 2 2 1 | 101 83 | 36469 | -0.053592 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9788
|
||
|
||
Printed all single excitations greater than 0.195820
|
||
|
||
Printed all double excitations greater than 0.040675
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 108358
|
||
Converging for 3 roots.
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4166172363 11.3367316851
|
||
2 0.6881894508 18.7265875539
|
||
3 0.7424869500 20.2040976682
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -108.880052787033748
|
||
@@ 7 2 -108.608480572559486
|
||
@@ 7 3 -108.554183073287220
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.3367 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8581 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2253 % / 0.9165 %
|
||
|
||
||T1||/||T2|| : 9.3047
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 3 | 33 | | 0.933904 |
|
||
| 7 1 | 2 3 | 34 | | -0.328230 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 3 | 13 4 1 1 | 97 57 | (-) 9617 | -0.026393 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.037502 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9910
|
||
|
||
|
||
Printed all single excitations greater than 0.198855
|
||
|
||
|
||
Printed all double excitations greater than 0.021372
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.7266 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3480 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2405 % / 1.4115 %
|
||
|
||
||T1||/||T2|| : 7.7159
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 2 | 100 | | 0.954471 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 3 4 2 1 | 31 57 | (-) 9551 | -0.028843 |
|
||
| 5 1 1 3 | 11 14 1 1 | 11 67 | (-) 11231 | 0.039454 |
|
||
| 6 1 2 3 | 5 3 1 1 | 89 56 | (-) 9439 | 0.038972 |
|
||
| 1 1 5 3 | 7 14 1 1 | 123 67 | (-) 11343 | -0.028272 |
|
||
| 5 1 3 1 | 27 21 1 2 | 83 48 | (-) 32461 | 0.025783 |
|
||
| 5 5 3 5 | 2 7 1 2 | 58 146 | (-) 43608 | 0.034234 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9579
|
||
|
||
|
||
Printed all single excitations greater than 0.198341
|
||
|
||
|
||
Printed all double excitations greater than 0.025706
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.2041 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6575 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2982 % / 1.0443 %
|
||
|
||
||T1||/||T2|| : 8.5726
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 57 | | 0.966429 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 1 1 | 12 22 1 2 | 12 49 | (-) 32504 | 0.025033 |
|
||
| 5 2 3 2 | 3 2 1 1 | 59 83 | (-) 36427 | 0.024169 |
|
||
| 3 2 5 2 | 2 2 2 1 | 101 83 | (-) 36469 | 0.027261 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9674
|
||
|
||
|
||
Printed all single excitations greater than 0.198653
|
||
|
||
|
||
Printed all double excitations greater than 0.023173
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 49532
|
||
Converging for 3 roots.
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5497134127 14.9584628796
|
||
2 0.5608444521 15.2613538678
|
||
3 0.9463834992 25.7524050059
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -108.746956610572468
|
||
@@ 8 2 -108.735825571230251
|
||
@@ 8 3 -108.350286524149382
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.9585 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5534 %
|
||
|
||
Double Excitation Contribution : 2.4466 %
|
||
|
||
||T1||/||T2|| : 6.3145
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 41 | | 0.656957 |
|
||
| 6 3 | 2 1 | 42 | | -0.231920 |
|
||
| 7 2 | 1 1 | 25 | | -0.656957 |
|
||
| 7 2 | 2 1 | 26 | | 0.231920 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 25 12 1 1 | 25 36 | 5975 | 0.008288 |
|
||
| 5 3 1 2 | 27 12 1 1 | 27 36 | 5977 | -0.007625 |
|
||
| 5 3 1 2 | 13 12 2 1 | 41 36 | 5991 | -0.008835 |
|
||
| 5 3 1 2 | 14 12 2 1 | 42 36 | 5992 | 0.007354 |
|
||
| 5 3 1 2 | 16 12 2 1 | 44 36 | 5994 | 0.006697 |
|
||
| 7 3 3 2 | 9 11 1 1 | 109 35 | 5889 | 0.008436 |
|
||
| 7 3 3 2 | 10 11 1 1 | 110 35 | 5890 | 0.008031 |
|
||
| 1 3 5 2 | 1 11 1 1 | 117 35 | 5897 | 0.010856 |
|
||
| 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | -0.007555 |
|
||
| 1 3 5 2 | 10 11 1 1 | 126 35 | 5906 | -0.008443 |
|
||
| 1 3 5 2 | 11 11 1 1 | 127 35 | 5907 | 0.006964 |
|
||
| 1 3 5 2 | 12 11 1 1 | 128 35 | 5908 | 0.009842 |
|
||
| 1 3 5 2 | 25 11 1 1 | 141 35 | 5921 | 0.014421 |
|
||
| 1 3 5 2 | 26 11 1 1 | 142 35 | 5922 | -0.007071 |
|
||
| 1 3 5 2 | 27 11 1 1 | 143 35 | 5923 | 0.009842 |
|
||
| 1 3 5 2 | 1 11 2 1 | 144 35 | 5924 | -0.008401 |
|
||
| 1 3 5 2 | 20 11 2 1 | 163 35 | 5943 | 0.010264 |
|
||
| 1 3 5 2 | 21 11 2 1 | 164 35 | 5944 | 0.007487 |
|
||
| 5 2 1 3 | 11 3 2 1 | 39 42 | 7009 | -0.008436 |
|
||
| 5 2 1 3 | 12 3 2 1 | 40 42 | 7010 | -0.008031 |
|
||
| 5 2 1 3 | 19 3 2 1 | 47 42 | 7017 | -0.010856 |
|
||
| 5 2 1 3 | 28 3 2 1 | 56 42 | 7026 | -0.014421 |
|
||
| 5 2 1 3 | 1 3 3 1 | 57 42 | 7027 | 0.007071 |
|
||
| 5 2 1 3 | 2 3 3 1 | 58 42 | 7028 | -0.009842 |
|
||
| 5 2 1 3 | 3 3 3 1 | 59 42 | 7029 | 0.008401 |
|
||
| 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | 0.007555 |
|
||
| 5 2 1 3 | 15 3 3 1 | 71 42 | 7041 | 0.008443 |
|
||
| 5 2 1 3 | 16 3 3 1 | 72 42 | 7042 | -0.006964 |
|
||
| 5 2 1 3 | 17 3 3 1 | 73 42 | 7043 | -0.009842 |
|
||
| 6 2 2 3 | 9 3 1 1 | 93 42 | 7063 | -0.010264 |
|
||
| 6 2 2 3 | 10 3 1 1 | 94 42 | 7064 | -0.007487 |
|
||
| 1 2 5 3 | 10 3 1 1 | 126 42 | 7096 | 0.008835 |
|
||
| 1 2 5 3 | 11 3 1 1 | 127 42 | 7097 | -0.007354 |
|
||
| 1 2 5 3 | 13 3 1 1 | 129 42 | 7099 | -0.006697 |
|
||
| 1 2 5 3 | 24 3 1 1 | 140 42 | 7110 | -0.008288 |
|
||
| 1 2 5 3 | 26 3 1 1 | 142 42 | 7112 | 0.007625 |
|
||
| 6 3 1 1 | 3 2 1 2 | 3 17 | 13727 | 0.007266 |
|
||
| 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | 0.015523 |
|
||
| 6 3 1 1 | 15 2 1 2 | 15 17 | 13739 | 0.012188 |
|
||
| 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | 0.015523 |
|
||
| 6 3 1 1 | 12 2 2 2 | 28 17 | 13752 | 0.012188 |
|
||
| 6 3 1 1 | 12 3 1 2 | 12 18 | 13850 | -0.007325 |
|
||
| 6 3 1 1 | 6 3 2 2 | 22 18 | 13860 | -0.007325 |
|
||
| 6 3 1 1 | 2 3 3 3 | 34 33 | 15582 | -0.007525 |
|
||
| 6 3 1 1 | 15 4 2 3 | 31 34 | 15693 | 0.008008 |
|
||
| 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | 0.008846 |
|
||
| 5 3 2 1 | 18 2 1 2 | 66 17 | 13790 | -0.011068 |
|
||
| 8 3 3 1 | 6 2 1 3 | 82 32 | 15516 | -0.007171 |
|
||
| 2 3 5 1 | 3 1 2 2 | 102 16 | 13712 | -0.007422 |
|
||
| 2 3 5 1 | 12 2 1 3 | 96 32 | 15530 | 0.016123 |
|
||
| 2 3 5 1 | 14 2 1 3 | 98 32 | 15532 | 0.007093 |
|
||
| 2 3 5 1 | 7 2 2 3 | 106 32 | 15540 | 0.016123 |
|
||
| 2 3 5 1 | 14 2 2 3 | 113 32 | 15547 | 0.007093 |
|
||
| 2 3 5 1 | 10 3 1 3 | 94 33 | 15642 | -0.007510 |
|
||
| 2 3 5 1 | 5 3 2 3 | 104 33 | 15652 | -0.007510 |
|
||
| 5 4 2 2 | 12 5 1 1 | 60 50 | 17546 | 0.006511 |
|
||
| 5 4 2 2 | 22 5 1 1 | 70 50 | 17556 | 0.006511 |
|
||
| 5 4 2 2 | 8 7 1 1 | 56 52 | 17770 | 0.006807 |
|
||
| 5 4 2 2 | 18 7 1 1 | 66 52 | 17780 | 0.006807 |
|
||
| 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | -0.016759 |
|
||
| 2 4 5 2 | 11 6 2 1 | 110 51 | 17710 | 0.008618 |
|
||
| 5 1 2 3 | 11 23 1 1 | 59 76 | 20509 | -0.016759 |
|
||
| 5 1 2 3 | 12 23 1 1 | 60 76 | 20510 | 0.008618 |
|
||
| 5 1 2 3 | 9 24 1 1 | 57 77 | 20621 | -0.010955 |
|
||
| 5 1 2 3 | 10 24 1 1 | 58 77 | 20622 | 0.006529 |
|
||
| 2 1 5 3 | 2 2 2 1 | 101 55 | 18157 | -0.010955 |
|
||
| 2 1 5 3 | 3 2 2 1 | 102 55 | 18158 | 0.006529 |
|
||
| 6 7 1 5 | 11 4 1 2 | 11 100 | 23197 | 0.008321 |
|
||
| 6 7 1 5 | 5 7 1 2 | 5 103 | 23533 | -0.006680 |
|
||
| 7 2 1 1 | 3 2 1 2 | 3 17 | 26495 | -0.007266 |
|
||
| 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | 0.015523 |
|
||
| 7 2 1 1 | 4 2 2 2 | 20 17 | 26512 | 0.012188 |
|
||
| 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | -0.015523 |
|
||
| 7 2 1 1 | 10 2 3 2 | 42 17 | 26534 | -0.012188 |
|
||
| 7 2 1 1 | 14 3 1 2 | 14 18 | 26620 | -0.007325 |
|
||
| 7 2 1 1 | 7 3 3 2 | 39 18 | 26645 | 0.007325 |
|
||
| 7 2 1 1 | 9 3 1 3 | 9 33 | 28325 | -0.016123 |
|
||
| 7 2 1 1 | 11 3 1 3 | 11 33 | 28327 | -0.007093 |
|
||
| 7 2 1 1 | 2 3 3 3 | 34 33 | 28350 | 0.007525 |
|
||
| 7 2 1 1 | 7 4 1 3 | 7 34 | 28437 | 0.007510 |
|
||
| 7 2 1 1 | 15 4 2 3 | 31 34 | 28461 | -0.008008 |
|
||
| 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | -0.008846 |
|
||
| 5 2 3 1 | 10 2 1 2 | 66 17 | 26558 | 0.011068 |
|
||
| 5 2 3 1 | 26 2 1 3 | 82 32 | 28284 | 0.007171 |
|
||
| 3 2 5 1 | 3 1 2 2 | 102 16 | 26480 | 0.007422 |
|
||
| 3 2 5 1 | 14 2 1 3 | 98 32 | 28300 | 0.016123 |
|
||
| 3 2 5 1 | 6 2 2 3 | 105 32 | 28307 | 0.007093 |
|
||
| 3 2 5 1 | 12 3 1 3 | 96 33 | 28412 | -0.007510 |
|
||
| 7 1 1 2 | 1 4 1 1 | 1 49 | 30141 | 0.016759 |
|
||
| 7 1 1 2 | 2 4 1 1 | 2 49 | 30142 | -0.008618 |
|
||
| 7 1 1 2 | 14 13 3 1 | 46 58 | 31212 | 0.006511 |
|
||
| 7 1 1 2 | 10 15 3 1 | 42 60 | 31436 | 0.006807 |
|
||
| 5 1 3 2 | 15 13 1 1 | 71 58 | 31237 | -0.006511 |
|
||
| 5 1 3 2 | 11 15 1 1 | 67 60 | 31461 | -0.006807 |
|
||
| 3 1 5 2 | 14 4 2 1 | 113 49 | 30253 | 0.010955 |
|
||
| 3 1 5 2 | 15 4 2 1 | 114 49 | 30254 | -0.006529 |
|
||
| 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | -0.016759 |
|
||
| 3 1 5 2 | 10 14 1 1 | 94 59 | 31374 | 0.008618 |
|
||
| 3 1 5 2 | 1 18 1 1 | 85 63 | 31821 | -0.010955 |
|
||
| 3 1 5 2 | 2 18 1 1 | 86 63 | 31822 | 0.006529 |
|
||
| 7 6 1 5 | 11 4 1 2 | 11 100 | 35965 | -0.008321 |
|
||
| 7 6 1 5 | 5 7 1 2 | 5 103 | 36301 | 0.006680 |
|
||
| 8 1 1 1 | 6 3 1 3 | 6 57 | 41474 | 0.008436 |
|
||
| 8 1 1 1 | 2 3 2 3 | 10 57 | 41478 | 0.008031 |
|
||
| 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | 0.010747 |
|
||
| 8 1 1 1 | 2 4 1 3 | 2 58 | 41542 | -0.009220 |
|
||
| 8 1 1 1 | 4 4 1 3 | 4 58 | 41544 | -0.009842 |
|
||
| 8 1 1 1 | 5 4 1 3 | 5 58 | 41545 | 0.007379 |
|
||
| 8 1 1 1 | 3 6 2 3 | 11 60 | 41695 | -0.006528 |
|
||
| 8 1 1 1 | 8 6 3 3 | 24 60 | 41708 | 0.009126 |
|
||
| 7 1 2 1 | 7 3 1 3 | 31 57 | 41499 | 0.006913 |
|
||
| 7 1 2 1 | 8 3 1 3 | 32 57 | 41500 | 0.012371 |
|
||
| 7 1 2 1 | 9 3 1 3 | 33 57 | 41501 | 0.010856 |
|
||
| 7 1 2 1 | 10 3 1 3 | 34 57 | 41502 | -0.009129 |
|
||
| 7 1 2 1 | 11 3 1 3 | 35 57 | 41503 | -0.008724 |
|
||
| 7 1 2 1 | 2 6 1 3 | 26 60 | 41710 | -0.006799 |
|
||
| 6 1 3 1 | 4 4 1 3 | 44 58 | 41584 | -0.010183 |
|
||
| 6 1 3 1 | 6 4 1 3 | 46 58 | 41586 | -0.011301 |
|
||
| 6 1 3 1 | 7 4 1 3 | 47 58 | 41587 | -0.010264 |
|
||
| 6 1 3 1 | 9 4 1 3 | 49 58 | 41589 | 0.007564 |
|
||
| 6 1 3 1 | 11 4 1 3 | 51 58 | 41591 | -0.007487 |
|
||
| 6 1 3 1 | 14 5 1 3 | 54 59 | 41666 | 0.011362 |
|
||
| 4 1 5 1 | 2 3 1 3 | 58 57 | 41526 | 0.017795 |
|
||
| 4 1 5 1 | 3 3 1 3 | 59 57 | 41527 | -0.015198 |
|
||
| 4 1 5 1 | 5 3 1 3 | 61 57 | 41529 | 0.009842 |
|
||
| 4 1 5 1 | 6 3 1 3 | 62 57 | 41530 | 0.010473 |
|
||
| 4 1 5 1 | 2 5 1 3 | 58 59 | 41670 | -0.006372 |
|
||
| 4 1 5 1 | 3 6 2 3 | 67 60 | 41751 | -0.007782 |
|
||
| 8 2 1 2 | 6 13 2 1 | 14 94 | 44146 | 0.008436 |
|
||
| 8 2 1 2 | 2 13 3 1 | 18 94 | 44150 | 0.008031 |
|
||
| 8 2 1 2 | 1 14 2 1 | 9 95 | 44213 | -0.017795 |
|
||
| 8 2 1 2 | 2 14 2 1 | 10 95 | 44214 | 0.015198 |
|
||
| 8 2 1 2 | 4 14 2 1 | 12 95 | 44216 | -0.009841 |
|
||
| 8 2 1 2 | 5 14 2 1 | 13 95 | 44217 | -0.010473 |
|
||
| 7 2 2 2 | 15 13 1 1 | 39 94 | 44171 | -0.006913 |
|
||
| 7 2 2 2 | 16 13 1 1 | 40 94 | 44172 | -0.012371 |
|
||
| 6 2 3 2 | 1 13 1 1 | 41 94 | 44173 | 0.010856 |
|
||
| 6 2 3 2 | 2 13 1 1 | 42 94 | 44174 | 0.009129 |
|
||
| 6 2 3 2 | 3 13 1 1 | 43 94 | 44175 | 0.008724 |
|
||
| 6 2 3 2 | 12 14 1 1 | 52 95 | 44256 | 0.010183 |
|
||
| 6 2 3 2 | 14 14 1 1 | 54 95 | 44258 | 0.011301 |
|
||
| 6 2 3 2 | 15 14 1 1 | 55 95 | 44259 | -0.010264 |
|
||
| 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | -0.010747 |
|
||
| 4 2 5 2 | 3 13 2 1 | 67 94 | 44199 | 0.009220 |
|
||
| 4 2 5 2 | 5 13 2 1 | 69 94 | 44201 | 0.009842 |
|
||
| 4 2 5 2 | 6 13 2 1 | 70 94 | 44202 | -0.007379 |
|
||
| 4 2 5 2 | 1 14 1 1 | 57 95 | 44261 | -0.007564 |
|
||
| 4 2 5 2 | 3 14 1 1 | 59 95 | 44263 | -0.007487 |
|
||
| 4 2 5 2 | 6 15 1 1 | 62 96 | 44338 | -0.011362 |
|
||
| 4 2 5 2 | 2 15 2 1 | 66 96 | 44342 | 0.006372 |
|
||
| 8 3 1 3 | 1 1 3 1 | 17 97 | 44365 | -0.009126 |
|
||
| 8 3 1 3 | 3 1 3 1 | 19 97 | 44367 | 0.006799 |
|
||
| 8 3 1 3 | 3 2 1 1 | 3 98 | 44423 | 0.007782 |
|
||
| 7 3 2 3 | 10 1 1 1 | 34 97 | 44382 | 0.006528 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9928
|
||
|
||
Printed all single excitations greater than 0.197538
|
||
|
||
Printed all double excitations greater than 0.006257
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.2614 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6162 %
|
||
|
||
Double Excitation Contribution : 3.3838 %
|
||
|
||
||T1||/||T2|| : 5.3434
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 41 | | 0.659748 |
|
||
| 6 3 | 2 1 | 42 | | -0.214396 |
|
||
| 7 2 | 1 1 | 25 | | 0.659748 |
|
||
| 7 2 | 2 1 | 26 | | -0.214396 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 1 3 3 3 | 33 33 | 15581 | 0.054258 |
|
||
| 7 2 1 1 | 1 3 3 3 | 33 33 | 28349 | 0.054258 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9841
|
||
|
||
Printed all single excitations greater than 0.196587
|
||
|
||
Printed all double excitations greater than 0.036790
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.7524 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.2374 %
|
||
|
||
Double Excitation Contribution : 4.7626 %
|
||
|
||
||T1||/||T2|| : 4.4718
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 41 | | -0.224130 |
|
||
| 6 3 | 2 1 | 42 | | -0.646660 |
|
||
| 7 2 | 1 1 | 25 | | 0.224187 |
|
||
| 7 2 | 2 1 | 26 | | 0.646839 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 2 1 | 7 3 1 3 | 31 57 | 41499 | -0.045553 |
|
||
| 7 2 2 2 | 15 13 1 1 | 39 94 | 44171 | 0.045541 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9702
|
||
|
||
Printed all single excitations greater than 0.195179
|
||
|
||
Printed all double excitations greater than 0.043647
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 98992
|
||
Converging for 3 roots.
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5137808203 13.9806873018
|
||
2 0.5453706735 14.8402909337
|
||
3 0.9330878393 25.3906116964
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -108.782889202988500
|
||
@@ 8 2 -108.751299349811376
|
||
@@ 8 3 -108.363582184036588
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.9807 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3685 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1175 % / 0.5140 %
|
||
|
||
||T1||/||T2|| : 12.5438
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 41 | | 0.652505 |
|
||
| 6 3 | 2 1 | 42 | | -0.256381 |
|
||
| 7 2 | 1 1 | 25 | | 0.652505 |
|
||
| 7 2 | 2 1 | 26 | | -0.256381 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 26 12 1 1 | 26 36 | (-) 5976 | -0.003299 |
|
||
| 5 3 1 2 | 12 12 2 1 | 40 36 | (-) 5990 | -0.003868 |
|
||
| 5 3 1 2 | 13 12 2 1 | 41 36 | (-) 5991 | -0.003707 |
|
||
| 5 3 1 2 | 14 12 2 1 | 42 36 | (-) 5992 | 0.004055 |
|
||
| 1 3 5 2 | 10 11 1 1 | 126 35 | (-) 5906 | 0.004200 |
|
||
| 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | 0.003786 |
|
||
| 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | 0.005232 |
|
||
| 1 3 5 2 | 26 11 1 1 | 142 35 | (-) 5922 | -0.004261 |
|
||
| 1 3 5 2 | 1 11 2 1 | 144 35 | (-) 5924 | -0.003192 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | 0.005653 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | 0.003786 |
|
||
| 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | 0.005232 |
|
||
| 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | -0.005597 |
|
||
| 5 2 1 3 | 1 3 3 1 | 57 42 | (-) 7027 | -0.004261 |
|
||
| 5 2 1 3 | 3 3 3 1 | 59 42 | (-) 7029 | -0.003192 |
|
||
| 5 2 1 3 | 15 3 3 1 | 71 42 | (-) 7041 | 0.004200 |
|
||
| 1 2 5 3 | 9 3 1 1 | 125 42 | (-) 7095 | -0.003868 |
|
||
| 1 2 5 3 | 10 3 1 1 | 126 42 | (+) 7096 | -0.003295 |
|
||
| 1 2 5 3 | 10 3 1 1 | 126 42 | (-) 7096 | -0.003707 |
|
||
| 1 2 5 3 | 11 3 1 1 | 127 42 | (-) 7097 | 0.004055 |
|
||
| 1 2 5 3 | 25 3 1 1 | 141 42 | (-) 7111 | -0.003299 |
|
||
| 6 3 1 1 | 3 2 1 2 | 3 17 | (-) 13727 | -0.003648 |
|
||
| 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.007771 |
|
||
| 6 3 1 1 | 15 2 1 2 | 15 17 | (-) 13739 | -0.006135 |
|
||
| 6 3 1 1 | 8 2 2 2 | 24 17 | (-) 13748 | -0.004268 |
|
||
| 6 3 1 1 | 12 2 2 2 | 28 17 | (-) 13752 | -0.004438 |
|
||
| 6 3 1 1 | 12 3 1 2 | 12 18 | (-) 13850 | 0.003914 |
|
||
| 6 3 1 1 | 2 3 3 3 | 34 33 | (-) 15582 | 0.003595 |
|
||
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.004598 |
|
||
| 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | 0.005415 |
|
||
| 8 3 3 1 | 6 2 1 3 | 82 32 | (-) 15516 | 0.003572 |
|
||
| 2 3 5 1 | 3 1 2 2 | 102 16 | (-) 13712 | 0.003619 |
|
||
| 2 3 5 1 | 12 2 1 3 | 96 32 | (-) 15530 | -0.007801 |
|
||
| 2 3 5 1 | 14 2 1 3 | 98 32 | (-) 15532 | -0.003579 |
|
||
| 2 3 5 1 | 5 2 2 3 | 104 32 | (-) 15538 | 0.003423 |
|
||
| 2 3 5 1 | 10 3 1 3 | 94 33 | (-) 15642 | 0.003773 |
|
||
| 2 3 5 1 | 3 3 2 3 | 102 33 | (-) 15650 | -0.003242 |
|
||
| 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | 0.005859 |
|
||
| 6 4 1 2 | 2 4 1 1 | 2 49 | (-) 17374 | -0.004468 |
|
||
| 5 4 2 2 | 22 5 1 1 | 70 50 | (-) 17556 | 0.003298 |
|
||
| 5 4 2 2 | 18 7 1 1 | 66 52 | (-) 17780 | 0.003451 |
|
||
| 2 4 5 2 | 12 5 2 1 | 111 50 | (+) 17597 | -0.004557 |
|
||
| 2 4 5 2 | 12 5 2 1 | 111 50 | (-) 17597 | 0.007066 |
|
||
| 2 4 5 2 | 13 5 2 1 | 112 50 | (-) 17598 | -0.004513 |
|
||
| 2 4 5 2 | 10 6 2 1 | 109 51 | (+) 17709 | 0.003194 |
|
||
| 2 4 5 2 | 8 7 2 1 | 107 52 | (-) 17821 | 0.003510 |
|
||
| 2 4 5 2 | 6 8 2 1 | 105 53 | (-) 17933 | -0.004422 |
|
||
| 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.007970 |
|
||
| 5 1 2 3 | 12 23 1 1 | 60 76 | (-) 20510 | -0.004136 |
|
||
| 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | 0.005368 |
|
||
| 5 1 2 3 | 10 24 1 1 | 58 77 | (-) 20622 | -0.003292 |
|
||
| 6 7 1 5 | 11 4 1 2 | 11 100 | (-) 23197 | -0.003808 |
|
||
| 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 26495 | -0.003648 |
|
||
| 7 2 1 1 | 16 2 1 2 | 16 17 | (-) 26508 | 0.004268 |
|
||
| 7 2 1 1 | 4 2 2 2 | 20 17 | (-) 26512 | 0.004438 |
|
||
| 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.007771 |
|
||
| 7 2 1 1 | 10 2 3 2 | 42 17 | (-) 26534 | -0.006135 |
|
||
| 7 2 1 1 | 7 3 3 2 | 39 18 | (-) 26645 | 0.003914 |
|
||
| 7 2 1 1 | 9 3 1 3 | 9 33 | (-) 28325 | -0.007801 |
|
||
| 7 2 1 1 | 11 3 1 3 | 11 33 | (-) 28327 | -0.003579 |
|
||
| 7 2 1 1 | 2 3 3 3 | 34 33 | (-) 28350 | 0.003595 |
|
||
| 7 2 1 1 | 7 4 1 3 | 7 34 | (-) 28437 | 0.003773 |
|
||
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.004598 |
|
||
| 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | 0.005415 |
|
||
| 5 2 3 1 | 26 2 1 3 | 82 32 | (-) 28284 | 0.003573 |
|
||
| 3 2 5 1 | 3 1 2 2 | 102 16 | (-) 26480 | 0.003619 |
|
||
| 3 2 5 1 | 12 2 1 3 | 96 32 | (-) 28298 | 0.003423 |
|
||
| 3 2 5 1 | 10 3 1 3 | 94 33 | (-) 28410 | -0.003242 |
|
||
| 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.007970 |
|
||
| 7 1 1 2 | 2 4 1 1 | 2 49 | (-) 30142 | -0.004136 |
|
||
| 7 1 1 2 | 14 13 3 1 | 46 58 | (-) 31212 | -0.003298 |
|
||
| 7 1 1 2 | 10 15 3 1 | 42 60 | (-) 31436 | -0.003451 |
|
||
| 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | 0.005368 |
|
||
| 3 1 5 2 | 15 4 2 1 | 114 49 | (-) 30254 | -0.003292 |
|
||
| 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | 0.005859 |
|
||
| 3 1 5 2 | 1 11 2 1 | 100 56 | (-) 31038 | -0.004468 |
|
||
| 3 1 5 2 | 11 13 1 1 | 95 58 | (+) 31261 | -0.004557 |
|
||
| 3 1 5 2 | 11 13 1 1 | 95 58 | (-) 31261 | 0.007066 |
|
||
| 3 1 5 2 | 12 13 1 1 | 96 58 | (-) 31262 | -0.004513 |
|
||
| 3 1 5 2 | 9 14 1 1 | 93 59 | (+) 31373 | -0.003194 |
|
||
| 3 1 5 2 | 7 15 1 1 | 91 60 | (-) 31485 | 0.003510 |
|
||
| 3 1 5 2 | 5 16 1 1 | 89 61 | (-) 31597 | -0.004422 |
|
||
| 7 6 1 5 | 11 4 1 2 | 11 100 | (-) 35965 | -0.003808 |
|
||
| 8 1 1 1 | 6 3 1 3 | 6 57 | (+) 41474 | 0.003574 |
|
||
| 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | 0.004285 |
|
||
| 8 1 1 1 | 7 3 1 3 | 7 57 | (+) 41475 | -0.003645 |
|
||
| 8 1 1 1 | 2 3 2 3 | 10 57 | (-) 41478 | 0.003997 |
|
||
| 8 1 1 1 | 1 4 1 3 | 1 58 | (-) 41541 | 0.005132 |
|
||
| 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | -0.004333 |
|
||
| 8 1 1 1 | 4 4 1 3 | 4 58 | (-) 41544 | -0.004998 |
|
||
| 8 1 1 1 | 5 4 1 3 | 5 58 | (-) 41545 | 0.003522 |
|
||
| 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | 0.004229 |
|
||
| 7 1 2 1 | 7 3 1 3 | 31 57 | (+) 41499 | -0.003403 |
|
||
| 7 1 2 1 | 8 3 1 3 | 32 57 | (+) 41500 | -0.003283 |
|
||
| 7 1 2 1 | 8 3 1 3 | 32 57 | (-) 41500 | 0.005748 |
|
||
| 7 1 2 1 | 9 3 1 3 | 33 57 | (-) 41501 | 0.005320 |
|
||
| 7 1 2 1 | 10 3 1 3 | 34 57 | (-) 41502 | -0.004422 |
|
||
| 7 1 2 1 | 11 3 1 3 | 35 57 | (+) 41503 | 0.003551 |
|
||
| 7 1 2 1 | 11 3 1 3 | 35 57 | (-) 41503 | -0.004000 |
|
||
| 6 1 3 1 | 4 4 1 3 | 44 58 | (-) 41584 | -0.004533 |
|
||
| 6 1 3 1 | 6 4 1 3 | 46 58 | (-) 41586 | -0.005340 |
|
||
| 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | -0.005116 |
|
||
| 6 1 3 1 | 9 4 1 3 | 49 58 | (-) 41589 | 0.003705 |
|
||
| 6 1 3 1 | 11 4 1 3 | 51 58 | (-) 41591 | -0.003712 |
|
||
| 6 1 3 1 | 14 5 1 3 | 54 59 | (+) 41666 | -0.003517 |
|
||
| 6 1 3 1 | 14 5 1 3 | 54 59 | (-) 41666 | 0.005621 |
|
||
| 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | 0.009629 |
|
||
| 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | -0.005943 |
|
||
| 4 1 5 1 | 4 3 1 3 | 60 57 | (-) 41528 | -0.003492 |
|
||
| 4 1 5 1 | 6 3 1 3 | 62 57 | (-) 41530 | 0.004188 |
|
||
| 4 1 5 1 | 3 6 2 3 | 67 60 | (-) 41751 | -0.003811 |
|
||
| 8 2 1 2 | 6 13 2 1 | 14 94 | (+) 44146 | -0.003574 |
|
||
| 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | -0.004285 |
|
||
| 8 2 1 2 | 7 13 2 1 | 15 94 | (+) 44147 | -0.003645 |
|
||
| 8 2 1 2 | 2 13 3 1 | 18 94 | (-) 44150 | -0.003997 |
|
||
| 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | 0.009629 |
|
||
| 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | -0.005943 |
|
||
| 8 2 1 2 | 3 14 2 1 | 11 95 | (-) 44215 | -0.003492 |
|
||
| 8 2 1 2 | 5 14 2 1 | 13 95 | (-) 44217 | 0.004188 |
|
||
| 7 2 2 2 | 15 13 1 1 | 39 94 | (+) 44171 | -0.003403 |
|
||
| 7 2 2 2 | 16 13 1 1 | 40 94 | (+) 44172 | -0.003283 |
|
||
| 7 2 2 2 | 16 13 1 1 | 40 94 | (-) 44172 | 0.005748 |
|
||
| 6 2 3 2 | 1 13 1 1 | 41 94 | (-) 44173 | -0.005320 |
|
||
| 6 2 3 2 | 2 13 1 1 | 42 94 | (-) 44174 | -0.004422 |
|
||
| 6 2 3 2 | 3 13 1 1 | 43 94 | (+) 44175 | 0.003551 |
|
||
| 6 2 3 2 | 3 13 1 1 | 43 94 | (-) 44175 | -0.004000 |
|
||
| 6 2 3 2 | 12 14 1 1 | 52 95 | (-) 44256 | -0.004533 |
|
||
| 6 2 3 2 | 14 14 1 1 | 54 95 | (-) 44258 | -0.005340 |
|
||
| 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | 0.005116 |
|
||
| 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | -0.005653 |
|
||
| 4 2 5 2 | 2 13 2 1 | 66 94 | (-) 44198 | 0.005132 |
|
||
| 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | -0.004333 |
|
||
| 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | 0.005597 |
|
||
| 4 2 5 2 | 5 13 2 1 | 69 94 | (-) 44201 | -0.004998 |
|
||
| 4 2 5 2 | 6 13 2 1 | 70 94 | (-) 44202 | 0.003522 |
|
||
| 4 2 5 2 | 1 14 1 1 | 57 95 | (-) 44261 | 0.003705 |
|
||
| 4 2 5 2 | 3 14 1 1 | 59 95 | (-) 44263 | 0.003712 |
|
||
| 4 2 5 2 | 6 15 1 1 | 62 96 | (+) 44338 | -0.003517 |
|
||
| 4 2 5 2 | 6 15 1 1 | 62 96 | (-) 44338 | 0.005621 |
|
||
| 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | 0.004229 |
|
||
| 8 3 1 3 | 2 1 3 1 | 18 97 | (+) 44366 | 0.003295 |
|
||
| 8 3 1 3 | 3 2 1 1 | 3 98 | (-) 44423 | -0.003811 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9930
|
||
|
||
|
||
Printed all single excitations greater than 0.199367
|
||
|
||
|
||
Printed all double excitations greater than 0.003179
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.8403 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9990 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1450 % / 0.8559 %
|
||
|
||
||T1||/||T2|| : 9.9450
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 41 | | -0.661021 |
|
||
| 6 3 | 2 1 | 42 | | 0.235706 |
|
||
| 7 2 | 1 1 | 25 | | 0.661021 |
|
||
| 7 2 | 2 1 | 26 | | -0.235706 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | 0.027489 |
|
||
| 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | -0.027489 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9932
|
||
|
||
|
||
Printed all single excitations greater than 0.198997
|
||
|
||
|
||
Printed all double excitations greater than 0.020010
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.3906 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4729 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2692 % / 1.2579 %
|
||
|
||
||T1||/||T2|| : 8.0301
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 41 | | 0.255900 |
|
||
| 6 3 | 2 1 | 42 | | 0.645740 |
|
||
| 7 2 | 1 1 | 25 | | 0.255903 |
|
||
| 7 2 | 2 1 | 26 | | 0.645749 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 2 1 | 7 3 1 3 | 31 57 | (-) 41499 | 0.025441 |
|
||
| 7 2 2 2 | 15 13 1 1 | 39 94 | (-) 44171 | 0.025441 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9830
|
||
|
||
|
||
Printed all single excitations greater than 0.198467
|
||
|
||
|
||
Printed all double excitations greater than 0.024715
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 167
|
||
Number of t2 amplitudes : 59442
|
||
Total number of amplitudes in ccsd : 59609
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -109.2966700233200186
|
||
Iter. 1: Coupled cluster CC3 energy : -109.3120643702495585
|
||
Iter. 2: Coupled cluster CC3 energy : -109.3116243600917556
|
||
Iter. 3: Coupled cluster CC3 energy : -109.3120001629054912
|
||
Iter. 4: Coupled cluster CC3 energy : -109.3120077693647403
|
||
Iter. 5: Coupled cluster CC3 energy : -109.3120080892118295
|
||
Iter. 6: Coupled cluster CC3 energy : -109.3120085564057433
|
||
Iter. 7: Coupled cluster CC3 energy : -109.3120089432692765
|
||
Iter. 8: Coupled cluster CC3 energy : -109.3120089402492425
|
||
|
||
CC3 energy converged to within 0.10D-07 is -109.312008940249
|
||
Final 2-norm of the CC vector function: 1.25671408D-06
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -108.8507350108
|
||
|
||
Total RSTAR energy: -109.2966700233
|
||
|
||
Total CC3 energy: -109.3120089402
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 59609
|
||
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= 0.725425
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6162277433 16.7684098830
|
||
2 0.6744942966 18.3539234522
|
||
3 0.7215582996 19.6346001195
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.695781196978800
|
||
@@ 1 2 -108.637514643648913
|
||
@@ 1 3 -108.590450640677744
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.7684 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.9968 %
|
||
|
||
Double Excitation Contribution : 7.0032 %
|
||
|
||
||T1||/||T2|| : 3.6441
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 55 | | 0.943519 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.071870 |
|
||
| 1 6 5 2 | 1 1 2 1 | 144 85 | 39550 | 0.087744 |
|
||
| 1 6 5 2 | 1 2 2 1 | 144 86 | 39551 | -0.062908 |
|
||
| 1 7 5 3 | 1 1 2 1 | 144 101 | 39566 | 0.087744 |
|
||
| 1 7 5 3 | 1 2 2 1 | 144 102 | 39567 | -0.062908 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9585
|
||
|
||
Printed all single excitations greater than 0.192870
|
||
|
||
Printed all double excitations greater than 0.052927
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.3539 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.4448 %
|
||
|
||
Double Excitation Contribution : 6.5552 %
|
||
|
||
||T1||/||T2|| : 3.7756
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 3 | 56 | | -0.492125 |
|
||
| 2 2 | 1 1 | 82 | | 0.219081 |
|
||
| 3 3 | 1 1 | 97 | | 0.219081 |
|
||
| 5 5 | 1 2 | 140 | | 0.760482 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 2 3 | 140 55 | 9785 | -0.069739 |
|
||
| 5 1 5 1 | 1 2 2 3 | 140 56 | 9786 | -0.051227 |
|
||
| 6 5 2 1 | 1 1 1 3 | 85 57 | 32796 | 0.066950 |
|
||
| 7 5 3 1 | 1 1 1 3 | 101 57 | 34276 | 0.066950 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9659
|
||
|
||
Printed all single excitations greater than 0.193334
|
||
|
||
Printed all double excitations greater than 0.051206
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.6346 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.5531 %
|
||
|
||
Double Excitation Contribution : 8.4469 %
|
||
|
||
||T1||/||T2|| : 3.2922
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 3 | 56 | | 0.768266 |
|
||
| 5 5 | 1 2 | 140 | | 0.540479 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.072951 |
|
||
| 6 5 2 1 | 1 1 1 3 | 85 57 | 32796 | 0.081355 |
|
||
| 7 5 3 1 | 1 1 1 3 | 101 57 | 34276 | 0.081355 |
|
||
| 1 6 5 2 | 2 1 2 1 | 145 85 | 39694 | 0.081045 |
|
||
| 1 7 5 3 | 2 1 2 1 | 145 101 | 39710 | 0.081045 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9561
|
||
|
||
Printed all single excitations greater than 0.191367
|
||
|
||
Printed all double excitations greater than 0.058127
|
||
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= 0.721558
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.616223 16.768286
|
||
2 0.674494 18.353916
|
||
3 0.721554 19.634478
|
||
|
||
Converged root to diff. 0.000004 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -108.590455138454445
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.7683 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.9968 %
|
||
|
||
Double Excitation Contribution : 7.0032 %
|
||
|
||
||T1||/||T2|| : 3.6441
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 55 | | 0.943518 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.071870 |
|
||
| 1 6 5 2 | 1 1 2 1 | 144 85 | 39550 | 0.087745 |
|
||
| 1 6 5 2 | 1 2 2 1 | 144 86 | 39551 | -0.062908 |
|
||
| 1 7 5 3 | 1 1 2 1 | 144 101 | 39566 | 0.087745 |
|
||
| 1 7 5 3 | 1 2 2 1 | 144 102 | 39567 | -0.062908 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9585
|
||
|
||
Printed all single excitations greater than 0.192870
|
||
|
||
Printed all double excitations greater than 0.052927
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.3539 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.4448 %
|
||
|
||
Double Excitation Contribution : 6.5552 %
|
||
|
||
||T1||/||T2|| : 3.7756
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 3 | 56 | | -0.492102 |
|
||
| 2 2 | 1 1 | 82 | | 0.219082 |
|
||
| 3 3 | 1 1 | 97 | | 0.219082 |
|
||
| 5 5 | 1 2 | 140 | | 0.760492 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 2 3 | 140 55 | 9785 | -0.069742 |
|
||
| 5 1 5 1 | 1 2 2 3 | 140 56 | 9786 | -0.051226 |
|
||
| 6 5 2 1 | 1 1 1 3 | 85 57 | 32796 | 0.066951 |
|
||
| 7 5 3 1 | 1 1 1 3 | 101 57 | 34276 | 0.066951 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9659
|
||
|
||
Printed all single excitations greater than 0.193334
|
||
|
||
Printed all double excitations greater than 0.051206
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.6345 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.5532 %
|
||
|
||
Double Excitation Contribution : 8.4468 %
|
||
|
||
||T1||/||T2|| : 3.2922
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 3 | 56 | | 0.768284 |
|
||
| 5 5 | 1 2 | 140 | | 0.540455 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.072953 |
|
||
| 6 5 2 1 | 1 1 1 3 | 85 57 | 32796 | 0.081352 |
|
||
| 7 5 3 1 | 1 1 1 3 | 101 57 | 34276 | 0.081352 |
|
||
| 1 6 5 2 | 2 1 2 1 | 145 85 | 39694 | 0.081046 |
|
||
| 1 7 5 3 | 2 1 2 1 | 145 101 | 39710 | 0.081046 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9561
|
||
|
||
Printed all single excitations greater than 0.191367
|
||
|
||
Printed all double excitations greater than 0.058127
|
||
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= 0.674494
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.616260 16.769296
|
||
2 0.674531 18.354933
|
||
|
||
Converged root to diff. -0.000037 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -108.637477531103542
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.7693 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.0301 %
|
||
|
||
Double Excitation Contribution : 6.9699 %
|
||
|
||
||T1||/||T2|| : 3.6534
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 55 | | 0.943704 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.071531 |
|
||
| 1 6 5 2 | 1 1 2 1 | 144 85 | 39550 | 0.087473 |
|
||
| 1 6 5 2 | 1 2 2 1 | 144 86 | 39551 | -0.062804 |
|
||
| 1 7 5 3 | 1 1 2 1 | 144 101 | 39566 | 0.087473 |
|
||
| 1 7 5 3 | 1 2 2 1 | 144 102 | 39567 | -0.062804 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9586
|
||
|
||
Printed all single excitations greater than 0.192904
|
||
|
||
Printed all double excitations greater than 0.052801
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.3549 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.4717 %
|
||
|
||
Double Excitation Contribution : 6.5283 %
|
||
|
||
||T1||/||T2|| : 3.7839
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 3 | 56 | | -0.492110 |
|
||
| 2 2 | 1 1 | 82 | | 0.218995 |
|
||
| 3 3 | 1 1 | 97 | | 0.218995 |
|
||
| 5 5 | 1 2 | 140 | | 0.760687 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 2 3 | 140 55 | 9785 | -0.069521 |
|
||
| 5 1 5 1 | 1 2 2 3 | 140 56 | 9786 | -0.051103 |
|
||
| 6 5 2 1 | 1 1 1 3 | 85 57 | 32796 | 0.066715 |
|
||
| 7 5 3 1 | 1 1 1 3 | 101 57 | 34276 | 0.066715 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9660
|
||
|
||
Printed all single excitations greater than 0.193361
|
||
|
||
Printed all double excitations greater than 0.051101
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.616260
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.616299 16.770348
|
||
|
||
Converged root to diff. -0.000039 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -108.695709970340275
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.7703 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.0668 %
|
||
|
||
Double Excitation Contribution : 6.9332 %
|
||
|
||
||T1||/||T2|| : 3.6638
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 55 | | 0.943909 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.071165 |
|
||
| 1 6 5 2 | 1 1 2 1 | 144 85 | 39550 | 0.087174 |
|
||
| 1 6 5 2 | 1 2 2 1 | 144 86 | 39551 | -0.062687 |
|
||
| 1 7 5 3 | 1 1 2 1 | 144 101 | 39566 | 0.087174 |
|
||
| 1 7 5 3 | 1 2 2 1 | 144 102 | 39567 | -0.062687 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9587
|
||
|
||
Printed all single excitations greater than 0.192942
|
||
|
||
Printed all double excitations greater than 0.052662
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 119051
|
||
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= 0.719366
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5649245635 15.3723793464
|
||
2 0.6501103767 17.6904032385
|
||
3 0.7154472139 19.4683090180
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.747084376772605
|
||
@@ 1 2 -108.661898563576543
|
||
@@ 1 3 -108.596561726398633
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.3724 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4155 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4241 % / 1.1604 %
|
||
|
||
||T1||/||T2|| : 7.8811
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 55 | | 0.928047 |
|
||
| 5 5 | 1 2 | 140 | | -0.286397 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 6 5 2 | 1 1 2 1 | 144 85 | (-) 39550 | -0.037587 |
|
||
| 1 6 5 2 | 1 2 2 1 | 144 86 | (-) 39551 | 0.027686 |
|
||
| 1 7 5 3 | 1 1 2 1 | 144 101 | (-) 39566 | -0.037587 |
|
||
| 1 7 5 3 | 1 2 2 1 | 144 102 | (-) 39567 | 0.027686 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9735
|
||
|
||
|
||
Printed all single excitations greater than 0.198409
|
||
|
||
|
||
Printed all double excitations greater than 0.025175
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.6904 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0475 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3518 % / 1.6007 %
|
||
|
||
||T1||/||T2|| : 7.0864
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 55 | | 0.214717 |
|
||
| 1 1 | 2 3 | 56 | | -0.623864 |
|
||
| 5 5 | 1 2 | 140 | | 0.724888 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 2 3 | 140 55 | (-) 9785 | 0.033398 |
|
||
| 6 5 2 1 | 1 1 1 3 | 85 57 | (-) 32796 | 0.031995 |
|
||
| 7 5 3 1 | 1 1 1 3 | 101 57 | (-) 34276 | 0.031995 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9818
|
||
|
||
|
||
Printed all single excitations greater than 0.198038
|
||
|
||
|
||
Printed all double excitations greater than 0.027946
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.4683 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5539 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5664 % / 1.8796 %
|
||
|
||
||T1||/||T2|| : 6.3152
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 55 | | 0.212698 |
|
||
| 1 1 | 2 3 | 56 | | 0.652792 |
|
||
| 2 2 | 1 1 | 82 | | -0.357768 |
|
||
| 3 3 | 1 1 | 97 | | -0.357768 |
|
||
| 5 5 | 1 2 | 140 | | 0.480073 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 3 | 85 57 | (-) 32796 | 0.040499 |
|
||
| 7 5 3 1 | 1 1 1 3 | 101 57 | (-) 34276 | 0.040499 |
|
||
| 1 6 5 2 | 2 1 2 1 | 145 85 | (-) 39694 | -0.032366 |
|
||
| 1 7 5 3 | 2 1 2 1 | 145 101 | (-) 39710 | -0.032366 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9814
|
||
|
||
|
||
Printed all single excitations greater than 0.197539
|
||
|
||
|
||
Printed all double excitations greater than 0.031280
|
||
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= 0.715447
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.564919 15.372215
|
||
2 0.650101 17.690151
|
||
3 0.715434 19.467941
|
||
|
||
Converged root to diff. 0.000014 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -108.596575236949562
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.3722 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4155 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4241 % / 1.1605 %
|
||
|
||
||T1||/||T2|| : 7.8810
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 55 | | 0.928062 |
|
||
| 5 5 | 1 2 | 140 | | -0.286353 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 6 5 2 | 1 1 2 1 | 144 85 | (-) 39550 | -0.037589 |
|
||
| 1 6 5 2 | 1 2 2 1 | 144 86 | (-) 39551 | 0.027687 |
|
||
| 1 7 5 3 | 1 1 2 1 | 144 101 | (-) 39566 | -0.037589 |
|
||
| 1 7 5 3 | 1 2 2 1 | 144 102 | (-) 39567 | 0.027687 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9735
|
||
|
||
|
||
Printed all single excitations greater than 0.198409
|
||
|
||
|
||
Printed all double excitations greater than 0.025176
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.6902 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0475 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3518 % / 1.6007 %
|
||
|
||
||T1||/||T2|| : 7.0864
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 55 | | 0.214683 |
|
||
| 1 1 | 2 3 | 56 | | -0.623827 |
|
||
| 5 5 | 1 2 | 140 | | 0.724930 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 2 3 | 140 55 | (-) 9785 | 0.033399 |
|
||
| 6 5 2 1 | 1 1 1 3 | 85 57 | (-) 32796 | 0.031997 |
|
||
| 7 5 3 1 | 1 1 1 3 | 101 57 | (-) 34276 | 0.031997 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9818
|
||
|
||
|
||
Printed all single excitations greater than 0.198038
|
||
|
||
|
||
Printed all double excitations greater than 0.027946
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.4679 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5540 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5664 % / 1.8796 %
|
||
|
||
||T1||/||T2|| : 6.3153
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 55 | | 0.212668 |
|
||
| 1 1 | 2 3 | 56 | | 0.652833 |
|
||
| 2 2 | 1 1 | 82 | | -0.357769 |
|
||
| 3 3 | 1 1 | 97 | | -0.357769 |
|
||
| 5 5 | 1 2 | 140 | | 0.480029 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 3 | 85 57 | (-) 32796 | 0.040496 |
|
||
| 7 5 3 1 | 1 1 1 3 | 101 57 | (-) 34276 | 0.040496 |
|
||
| 1 6 5 2 | 2 1 2 1 | 145 85 | (-) 39694 | -0.032368 |
|
||
| 1 7 5 3 | 2 1 2 1 | 145 101 | (-) 39710 | -0.032368 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9814
|
||
|
||
|
||
Printed all single excitations greater than 0.197539
|
||
|
||
|
||
Printed all double excitations greater than 0.031279
|
||
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= 0.650101
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.564961 15.373374
|
||
2 0.650130 17.690940
|
||
|
||
Converged root to diff. -0.000029 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -108.661878841638753
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.3734 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4233 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4216 % / 1.1551 %
|
||
|
||
||T1||/||T2|| : 7.9010
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 55 | | 0.928144 |
|
||
| 5 5 | 1 2 | 140 | | -0.286250 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 6 5 2 | 1 1 2 1 | 144 85 | (-) 39550 | -0.037468 |
|
||
| 1 6 5 2 | 1 2 2 1 | 144 86 | (-) 39551 | 0.027642 |
|
||
| 1 7 5 3 | 1 1 2 1 | 144 101 | (-) 39566 | -0.037468 |
|
||
| 1 7 5 3 | 1 2 2 1 | 144 102 | (-) 39567 | 0.027642 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9735
|
||
|
||
|
||
Printed all single excitations greater than 0.198417
|
||
|
||
|
||
Printed all double excitations greater than 0.025113
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.6909 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0594 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3495 % / 1.5910 %
|
||
|
||
||T1||/||T2|| : 7.1085
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 55 | | 0.214776 |
|
||
| 1 1 | 2 3 | 56 | | -0.623778 |
|
||
| 5 5 | 1 2 | 140 | | 0.725030 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 2 3 | 140 55 | (-) 9785 | 0.033202 |
|
||
| 6 5 2 1 | 1 1 1 3 | 85 57 | (-) 32796 | 0.031856 |
|
||
| 7 5 3 1 | 1 1 1 3 | 101 57 | (-) 34276 | 0.031856 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9818
|
||
|
||
|
||
Printed all single excitations greater than 0.198050
|
||
|
||
|
||
Printed all double excitations greater than 0.027861
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.564961
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.565013 15.374778
|
||
|
||
Converged root to diff. -0.000052 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -108.746996244378437
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.3748 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4331 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4186 % / 1.1482 %
|
||
|
||
||T1||/||T2|| : 7.9260
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 55 | | 0.928224 |
|
||
| 5 5 | 1 2 | 140 | | -0.286136 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 6 5 2 | 1 1 2 1 | 144 85 | (-) 39550 | -0.037313 |
|
||
| 1 6 5 2 | 1 2 2 1 | 144 86 | (-) 39551 | 0.027579 |
|
||
| 1 7 5 3 | 1 1 2 1 | 144 101 | (-) 39566 | -0.037313 |
|
||
| 1 7 5 3 | 1 2 2 1 | 144 102 | (-) 39567 | 0.027579 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9735
|
||
|
||
|
||
Printed all single excitations greater than 0.198427
|
||
|
||
|
||
Printed all double excitations greater than 0.025035
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 54244
|
||
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= 0.711255
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5604412907 15.2503832894
|
||
2 0.6357359867 17.2992561909
|
||
3 0.7038291633 19.1521657815
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.751567649509781
|
||
@@ 2 2 -108.676272953522840
|
||
@@ 2 3 -108.608179776922626
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.2504 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.0441 %
|
||
|
||
Double Excitation Contribution : 9.9559 %
|
||
|
||
||T1||/||T2|| : 3.0074
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 2 | 97 | | 0.914105 |
|
||
| 6 5 | 2 2 | 98 | | -0.215681 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.169567 |
|
||
| 5 5 2 1 | 6 21 1 2 | 54 49 | 32070 | -0.086878 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.106779 |
|
||
| 5 5 2 1 | 22 21 1 2 | 70 49 | 32086 | -0.068293 |
|
||
| 2 5 5 1 | 10 22 2 2 | 109 50 | 32239 | -0.069498 |
|
||
| 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | 0.065996 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9714
|
||
|
||
Printed all single excitations greater than 0.189783
|
||
|
||
Printed all double excitations greater than 0.063106
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.2993 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.3142 %
|
||
|
||
Double Excitation Contribution : 6.6858 %
|
||
|
||
||T1||/||T2|| : 3.7359
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 3 | 31 | | 0.956820 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 10 19 2 2 | 25 46 | 5065 | -0.092539 |
|
||
| 6 1 1 5 | 11 6 3 2 | 43 149 | 43459 | 0.082608 |
|
||
| 6 1 1 5 | 12 6 3 2 | 44 149 | 43460 | -0.060442 |
|
||
| 5 1 2 5 | 11 6 1 2 | 59 149 | 43475 | 0.084818 |
|
||
| 5 1 2 5 | 12 6 1 2 | 60 149 | 43476 | -0.060790 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9723
|
||
|
||
Printed all single excitations greater than 0.193199
|
||
|
||
Printed all double excitations greater than 0.051714
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.1522 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0325 %
|
||
|
||
Double Excitation Contribution : 4.9675 %
|
||
|
||
||T1||/||T2|| : 4.3739
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 46 | | 0.959524 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 9 15 3 3 | 39 69 | 7655 | 0.045844 |
|
||
| 1 1 2 1 | 21 14 1 3 | 66 68 | 7570 | -0.054296 |
|
||
| 6 1 5 1 | 13 14 1 3 | 93 68 | 7597 | -0.071997 |
|
||
| 6 1 5 1 | 12 14 2 3 | 108 68 | 7612 | -0.054574 |
|
||
| 1 5 2 5 | 26 5 1 2 | 71 144 | 16087 | 0.051442 |
|
||
| 2 5 5 1 | 13 21 2 2 | 112 49 | 32128 | 0.050678 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9691
|
||
|
||
Printed all single excitations greater than 0.194969
|
||
|
||
Printed all double excitations greater than 0.044576
|
||
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= 0.703829
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.560453 15.250690
|
||
2 0.635741 17.299382
|
||
3 0.703849 19.152705
|
||
|
||
Converged root to diff. -0.000020 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -108.608159958493886
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.2507 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.0490 %
|
||
|
||
Double Excitation Contribution : 9.9510 %
|
||
|
||
||T1||/||T2|| : 3.0082
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 2 | 97 | | 0.914132 |
|
||
| 6 5 | 2 2 | 98 | | -0.215676 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.169517 |
|
||
| 5 5 2 1 | 6 21 1 2 | 54 49 | 32070 | -0.086864 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.106738 |
|
||
| 5 5 2 1 | 22 21 1 2 | 70 49 | 32086 | -0.068277 |
|
||
| 2 5 5 1 | 10 22 2 2 | 109 50 | 32239 | -0.069488 |
|
||
| 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | 0.065982 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9714
|
||
|
||
Printed all single excitations greater than 0.189788
|
||
|
||
Printed all double excitations greater than 0.063090
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.2994 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.3182 %
|
||
|
||
Double Excitation Contribution : 6.6818 %
|
||
|
||
||T1||/||T2|| : 3.7371
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 3 | 31 | | 0.956841 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 10 19 2 2 | 25 46 | 5065 | -0.092493 |
|
||
| 6 1 1 5 | 11 6 3 2 | 43 149 | 43459 | 0.082581 |
|
||
| 6 1 1 5 | 12 6 3 2 | 44 149 | 43460 | -0.060431 |
|
||
| 5 1 2 5 | 11 6 1 2 | 59 149 | 43475 | 0.084789 |
|
||
| 5 1 2 5 | 12 6 1 2 | 60 149 | 43476 | -0.060778 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9723
|
||
|
||
Printed all single excitations greater than 0.193203
|
||
|
||
Printed all double excitations greater than 0.051698
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.1527 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0351 %
|
||
|
||
Double Excitation Contribution : 4.9649 %
|
||
|
||
||T1||/||T2|| : 4.3751
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 46 | | 0.959536 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 9 15 3 3 | 39 69 | 7655 | 0.045824 |
|
||
| 1 1 2 1 | 21 14 1 3 | 66 68 | 7570 | -0.054275 |
|
||
| 6 1 5 1 | 13 14 1 3 | 93 68 | 7597 | -0.071969 |
|
||
| 6 1 5 1 | 12 14 2 3 | 108 68 | 7612 | -0.054550 |
|
||
| 1 5 2 5 | 26 5 1 2 | 71 144 | 16087 | 0.051424 |
|
||
| 2 5 5 1 | 13 21 2 2 | 112 49 | 32128 | 0.050660 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9691
|
||
|
||
Printed all single excitations greater than 0.194972
|
||
|
||
Printed all double excitations greater than 0.044564
|
||
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= 0.635741
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.560539 15.253040
|
||
2 0.635772 17.300239
|
||
|
||
Converged root to diff. -0.000032 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -108.676236828568065
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.2530 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.1080 %
|
||
|
||
Double Excitation Contribution : 9.8920 %
|
||
|
||
||T1||/||T2|| : 3.0181
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 2 | 97 | | 0.914464 |
|
||
| 6 5 | 2 2 | 98 | | -0.215649 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.168830 |
|
||
| 5 5 2 1 | 6 21 1 2 | 54 49 | 32070 | -0.086663 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.106253 |
|
||
| 5 5 2 1 | 22 21 1 2 | 70 49 | 32086 | -0.068103 |
|
||
| 2 5 5 1 | 10 22 2 2 | 109 50 | 32239 | -0.069282 |
|
||
| 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | 0.065709 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9715
|
||
|
||
Printed all single excitations greater than 0.189850
|
||
|
||
Printed all double excitations greater than 0.062903
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.3002 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.3579 %
|
||
|
||
Double Excitation Contribution : 6.6421 %
|
||
|
||
||T1||/||T2|| : 3.7491
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 3 | 31 | | 0.957049 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 10 19 2 2 | 25 46 | 5065 | -0.092012 |
|
||
| 6 1 1 5 | 11 6 3 2 | 43 149 | 43459 | 0.082286 |
|
||
| 6 1 1 5 | 12 6 3 2 | 44 149 | 43460 | -0.060315 |
|
||
| 5 1 2 5 | 11 6 1 2 | 59 149 | 43475 | 0.084470 |
|
||
| 5 1 2 5 | 12 6 1 2 | 60 149 | 43476 | -0.060653 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9724
|
||
|
||
Printed all single excitations greater than 0.193244
|
||
|
||
Printed all double excitations greater than 0.051544
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.560539
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.560633 15.255612
|
||
|
||
Converged root to diff. -0.000095 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -108.751375494327704
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.2556 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.1699 %
|
||
|
||
Double Excitation Contribution : 9.8301 %
|
||
|
||
||T1||/||T2|| : 3.0287
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 2 | 97 | | 0.914816 |
|
||
| 6 5 | 2 2 | 98 | | -0.215592 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.168108 |
|
||
| 5 5 2 1 | 6 21 1 2 | 54 49 | 32070 | -0.086440 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.105776 |
|
||
| 5 5 2 1 | 22 21 1 2 | 70 49 | 32086 | -0.067926 |
|
||
| 2 5 5 1 | 10 22 2 2 | 109 50 | 32239 | -0.069051 |
|
||
| 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | 0.065391 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9716
|
||
|
||
Printed all single excitations greater than 0.189916
|
||
|
||
Printed all double excitations greater than 0.062706
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 108376
|
||
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= 0.700554
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4717809170 12.8378117955
|
||
2 0.6241425717 16.9837833211
|
||
3 0.6940810323 18.8869056422
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.840228023247917
|
||
@@ 2 2 -108.687866368521824
|
||
@@ 2 3 -108.617927907969687
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.8378 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2903 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2693 % / 1.4405 %
|
||
|
||
||T1||/||T2|| : 7.5822
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 2 | 97 | | 0.929297 |
|
||
| 6 5 | 2 2 | 98 | | -0.329224 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.028203 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | 0.026972 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | -0.052586 |
|
||
| 5 5 2 1 | 22 21 1 2 | 70 49 | (-) 32086 | 0.034244 |
|
||
| 2 5 5 1 | 13 21 2 2 | 112 49 | (-) 32128 | 0.030440 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9891
|
||
|
||
|
||
Printed all single excitations greater than 0.198283
|
||
|
||
|
||
Printed all double excitations greater than 0.026151
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.9838 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0670 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4079 % / 1.5251 %
|
||
|
||
||T1||/||T2|| : 7.1228
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 46 | | 0.198158 |
|
||
| 2 1 | 1 3 | 31 | | 0.957822 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 10 19 2 2 | 25 46 | (-) 5065 | 0.032347 |
|
||
| 6 1 1 5 | 11 6 3 2 | 43 149 | (-) 43459 | -0.042094 |
|
||
| 6 1 1 5 | 12 6 3 2 | 44 149 | (-) 43460 | 0.029502 |
|
||
| 5 1 2 5 | 11 6 1 2 | 59 149 | (-) 43475 | -0.041489 |
|
||
| 5 1 2 5 | 12 6 1 2 | 60 149 | (-) 43476 | 0.029826 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9813
|
||
|
||
|
||
Printed all single excitations greater than 0.198058
|
||
|
||
|
||
Printed all double excitations greater than 0.027806
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.8869 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3991 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3551 % / 1.2458 %
|
||
|
||
||T1||/||T2|| : 7.8401
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 46 | | 0.950330 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 5 1 | 13 14 1 3 | 93 68 | (-) 7597 | 0.025955 |
|
||
| 6 1 5 1 | 12 14 2 3 | 108 68 | (-) 7612 | 0.027247 |
|
||
| 1 5 2 5 | 26 5 1 2 | 71 144 | (-) 16087 | 0.029201 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9515
|
||
|
||
|
||
Printed all single excitations greater than 0.198393
|
||
|
||
|
||
Printed all double excitations greater than 0.025305
|
||
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= 0.694081
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.471775 12.837638
|
||
2 0.624128 16.983377
|
||
3 0.694095 18.887297
|
||
|
||
Converged root to diff. -0.000014 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -108.617913535950649
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.8376 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2903 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2693 % / 1.4405 %
|
||
|
||
||T1||/||T2|| : 7.5822
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 2 | 97 | | 0.929297 |
|
||
| 6 5 | 2 2 | 98 | | -0.329222 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.028204 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | 0.026972 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | -0.052586 |
|
||
| 5 5 2 1 | 22 21 1 2 | 70 49 | (-) 32086 | 0.034244 |
|
||
| 2 5 5 1 | 13 21 2 2 | 112 49 | (-) 32128 | 0.030439 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9891
|
||
|
||
|
||
Printed all single excitations greater than 0.198283
|
||
|
||
|
||
Printed all double excitations greater than 0.026151
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.9834 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0670 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4079 % / 1.5251 %
|
||
|
||
||T1||/||T2|| : 7.1228
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 46 | | 0.198124 |
|
||
| 2 1 | 1 3 | 31 | | 0.957830 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 10 19 2 2 | 25 46 | (-) 5065 | 0.032347 |
|
||
| 6 1 1 5 | 11 6 3 2 | 43 149 | (-) 43459 | -0.042094 |
|
||
| 6 1 1 5 | 12 6 3 2 | 44 149 | (-) 43460 | 0.029502 |
|
||
| 5 1 2 5 | 11 6 1 2 | 59 149 | (-) 43475 | -0.041489 |
|
||
| 5 1 2 5 | 12 6 1 2 | 60 149 | (-) 43476 | 0.029826 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9813
|
||
|
||
|
||
Printed all single excitations greater than 0.198058
|
||
|
||
|
||
Printed all double excitations greater than 0.027806
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.8873 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3999 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3549 % / 1.2452 %
|
||
|
||
||T1||/||T2|| : 7.8419
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 46 | | 0.950337 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 5 1 | 13 14 1 3 | 93 68 | (-) 7597 | 0.025946 |
|
||
| 6 1 5 1 | 12 14 2 3 | 108 68 | (-) 7612 | 0.027237 |
|
||
| 1 5 2 5 | 26 5 1 2 | 71 144 | (-) 16087 | 0.029192 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9515
|
||
|
||
|
||
Printed all single excitations greater than 0.198393
|
||
|
||
|
||
Printed all double excitations greater than 0.025299
|
||
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= 0.624128
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.471844 12.839540
|
||
2 0.624160 16.984267
|
||
|
||
Converged root to diff. -0.000033 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -108.687848582801465
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.8395 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2993 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2680 % / 1.4327 %
|
||
|
||
||T1||/||T2|| : 7.6025
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 2 | 97 | | 0.929367 |
|
||
| 6 5 | 2 2 | 98 | | -0.329153 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.028094 |
|
||
| 5 5 2 1 | 6 21 1 2 | 54 49 | (-) 32070 | 0.026096 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | 0.026852 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | -0.052356 |
|
||
| 5 5 2 1 | 22 21 1 2 | 70 49 | (-) 32086 | 0.034155 |
|
||
| 2 5 5 1 | 13 21 2 2 | 112 49 | (-) 32128 | 0.030298 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9895
|
||
|
||
|
||
Printed all single excitations greater than 0.198292
|
||
|
||
|
||
Printed all double excitations greater than 0.026082
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.9843 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0789 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4053 % / 1.5158 %
|
||
|
||
||T1||/||T2|| : 7.1451
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 3 | 31 | | 0.957926 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 10 19 2 2 | 25 46 | (-) 5065 | 0.032156 |
|
||
| 6 1 1 5 | 11 6 3 2 | 43 149 | (-) 43459 | -0.041937 |
|
||
| 6 1 1 5 | 12 6 3 2 | 44 149 | (-) 43460 | 0.029442 |
|
||
| 5 1 2 5 | 11 6 1 2 | 59 149 | (-) 43475 | -0.041333 |
|
||
| 5 1 2 5 | 12 6 1 2 | 60 149 | (-) 43476 | 0.029766 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9612
|
||
|
||
|
||
Printed all single excitations greater than 0.198070
|
||
|
||
|
||
Printed all double excitations greater than 0.027721
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.471844
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.471970 12.842954
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.471970
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.471970 12.842957
|
||
|
||
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 -108.840038935273398
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.8430 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3160 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2658 % / 1.4182 %
|
||
|
||
||T1||/||T2|| : 7.6408
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 2 | 97 | | 0.929499 |
|
||
| 6 5 | 2 2 | 98 | | -0.329016 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.027903 |
|
||
| 5 5 2 1 | 6 21 1 2 | 54 49 | (-) 32070 | 0.025996 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | 0.026649 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | -0.051938 |
|
||
| 5 5 2 1 | 22 21 1 2 | 70 49 | (-) 32086 | 0.033983 |
|
||
| 2 5 5 1 | 13 21 2 2 | 112 49 | (-) 32128 | 0.030042 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9895
|
||
|
||
|
||
Printed all single excitations greater than 0.198309
|
||
|
||
|
||
Printed all double excitations greater than 0.025954
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 54244
|
||
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= 0.711255
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5604412907 15.2503832894
|
||
2 0.6357359867 17.2992561909
|
||
3 0.7038291633 19.1521657815
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.751567649509781
|
||
@@ 3 2 -108.676272953522499
|
||
@@ 3 3 -108.608179776922626
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.2504 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.0441 %
|
||
|
||
Double Excitation Contribution : 9.9559 %
|
||
|
||
||T1||/||T2|| : 3.0074
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 2 | 97 | | 0.914105 |
|
||
| 7 5 | 2 2 | 98 | | -0.215681 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 11 23 1 2 | 11 51 | 32255 | -0.069498 |
|
||
| 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.106779 |
|
||
| 8 5 2 1 | 6 21 1 2 | 54 49 | 32070 | -0.068293 |
|
||
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.169567 |
|
||
| 5 5 3 1 | 14 21 1 2 | 70 49 | 32086 | -0.086878 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.065996 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9714
|
||
|
||
Printed all single excitations greater than 0.189783
|
||
|
||
Printed all double excitations greater than 0.063106
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.2993 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.3142 %
|
||
|
||
Double Excitation Contribution : 6.6858 %
|
||
|
||
||T1||/||T2|| : 3.7359
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 3 | 31 | | 0.956820 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 10 19 2 2 | 25 46 | 5065 | -0.092539 |
|
||
| 7 1 1 5 | 11 6 3 2 | 43 149 | 43459 | 0.084818 |
|
||
| 7 1 1 5 | 12 6 3 2 | 44 149 | 43460 | -0.060790 |
|
||
| 5 1 3 5 | 3 6 1 2 | 59 149 | 43475 | 0.082608 |
|
||
| 5 1 3 5 | 4 6 1 2 | 60 149 | 43476 | -0.060442 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9723
|
||
|
||
Printed all single excitations greater than 0.193199
|
||
|
||
Printed all double excitations greater than 0.051714
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.1522 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0325 %
|
||
|
||
Double Excitation Contribution : 4.9675 %
|
||
|
||
||T1||/||T2|| : 4.3739
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 54 | | 0.959524 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 27 3 3 | 31 81 | 8991 | 0.045844 |
|
||
| 1 1 3 1 | 5 26 1 3 | 58 80 | 8906 | -0.054296 |
|
||
| 7 1 5 1 | 5 26 1 3 | 85 80 | 8933 | -0.054574 |
|
||
| 7 1 5 1 | 4 26 2 3 | 100 80 | 8948 | -0.071997 |
|
||
| 1 5 3 5 | 18 5 1 2 | 71 144 | 16087 | 0.051442 |
|
||
| 3 5 5 1 | 13 21 2 2 | 112 49 | 32128 | 0.050678 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9691
|
||
|
||
Printed all single excitations greater than 0.194969
|
||
|
||
Printed all double excitations greater than 0.044576
|
||
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= 0.703829
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.560453 15.250690
|
||
2 0.635741 17.299382
|
||
3 0.703849 19.152705
|
||
|
||
Converged root to diff. -0.000020 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -108.608159958493886
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.2507 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.0490 %
|
||
|
||
Double Excitation Contribution : 9.9510 %
|
||
|
||
||T1||/||T2|| : 3.0082
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 2 | 97 | | 0.914132 |
|
||
| 7 5 | 2 2 | 98 | | -0.215676 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 11 23 1 2 | 11 51 | 32255 | -0.069488 |
|
||
| 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.106738 |
|
||
| 8 5 2 1 | 6 21 1 2 | 54 49 | 32070 | -0.068277 |
|
||
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.169517 |
|
||
| 5 5 3 1 | 14 21 1 2 | 70 49 | 32086 | -0.086864 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.065982 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9714
|
||
|
||
Printed all single excitations greater than 0.189788
|
||
|
||
Printed all double excitations greater than 0.063090
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.2994 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.3182 %
|
||
|
||
Double Excitation Contribution : 6.6818 %
|
||
|
||
||T1||/||T2|| : 3.7371
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 3 | 31 | | 0.956841 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 10 19 2 2 | 25 46 | 5065 | -0.092493 |
|
||
| 7 1 1 5 | 11 6 3 2 | 43 149 | 43459 | 0.084789 |
|
||
| 7 1 1 5 | 12 6 3 2 | 44 149 | 43460 | -0.060778 |
|
||
| 5 1 3 5 | 3 6 1 2 | 59 149 | 43475 | 0.082581 |
|
||
| 5 1 3 5 | 4 6 1 2 | 60 149 | 43476 | -0.060431 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9723
|
||
|
||
Printed all single excitations greater than 0.193203
|
||
|
||
Printed all double excitations greater than 0.051698
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.1527 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0351 %
|
||
|
||
Double Excitation Contribution : 4.9649 %
|
||
|
||
||T1||/||T2|| : 4.3751
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 54 | | 0.959536 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 27 3 3 | 31 81 | 8991 | 0.045824 |
|
||
| 1 1 3 1 | 5 26 1 3 | 58 80 | 8906 | -0.054275 |
|
||
| 7 1 5 1 | 5 26 1 3 | 85 80 | 8933 | -0.054550 |
|
||
| 7 1 5 1 | 4 26 2 3 | 100 80 | 8948 | -0.071969 |
|
||
| 1 5 3 5 | 18 5 1 2 | 71 144 | 16087 | 0.051424 |
|
||
| 3 5 5 1 | 13 21 2 2 | 112 49 | 32128 | 0.050660 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9691
|
||
|
||
Printed all single excitations greater than 0.194972
|
||
|
||
Printed all double excitations greater than 0.044564
|
||
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= 0.635741
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.560539 15.253040
|
||
2 0.635772 17.300239
|
||
|
||
Converged root to diff. -0.000032 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -108.676236828567724
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.2530 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.1080 %
|
||
|
||
Double Excitation Contribution : 9.8920 %
|
||
|
||
||T1||/||T2|| : 3.0181
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 2 | 97 | | 0.914464 |
|
||
| 7 5 | 2 2 | 98 | | -0.215649 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 11 23 1 2 | 11 51 | 32255 | -0.069282 |
|
||
| 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.106253 |
|
||
| 8 5 2 1 | 6 21 1 2 | 54 49 | 32070 | -0.068103 |
|
||
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.168830 |
|
||
| 5 5 3 1 | 14 21 1 2 | 70 49 | 32086 | -0.086663 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.065709 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9715
|
||
|
||
Printed all single excitations greater than 0.189850
|
||
|
||
Printed all double excitations greater than 0.062903
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.3002 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.3579 %
|
||
|
||
Double Excitation Contribution : 6.6421 %
|
||
|
||
||T1||/||T2|| : 3.7491
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 3 | 31 | | 0.957049 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 10 19 2 2 | 25 46 | 5065 | -0.092012 |
|
||
| 7 1 1 5 | 11 6 3 2 | 43 149 | 43459 | 0.084470 |
|
||
| 7 1 1 5 | 12 6 3 2 | 44 149 | 43460 | -0.060653 |
|
||
| 5 1 3 5 | 3 6 1 2 | 59 149 | 43475 | 0.082286 |
|
||
| 5 1 3 5 | 4 6 1 2 | 60 149 | 43476 | -0.060315 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9724
|
||
|
||
Printed all single excitations greater than 0.193244
|
||
|
||
Printed all double excitations greater than 0.051544
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.560539
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.560633 15.255612
|
||
|
||
Converged root to diff. -0.000095 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -108.751375494327704
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.2556 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.1699 %
|
||
|
||
Double Excitation Contribution : 9.8301 %
|
||
|
||
||T1||/||T2|| : 3.0287
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 2 | 97 | | 0.914816 |
|
||
| 7 5 | 2 2 | 98 | | -0.215592 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 11 23 1 2 | 11 51 | 32255 | -0.069051 |
|
||
| 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.105776 |
|
||
| 8 5 2 1 | 6 21 1 2 | 54 49 | 32070 | -0.067926 |
|
||
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.168108 |
|
||
| 5 5 3 1 | 14 21 1 2 | 70 49 | 32086 | -0.086440 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.065391 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9716
|
||
|
||
Printed all single excitations greater than 0.189916
|
||
|
||
Printed all double excitations greater than 0.062706
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 108376
|
||
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= 0.700554
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4717809170 12.8378117955
|
||
2 0.6241425717 16.9837833211
|
||
3 0.6940810323 18.8869056422
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.840228023247931
|
||
@@ 3 2 -108.687866368521526
|
||
@@ 3 3 -108.617927907969673
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.8378 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2903 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2693 % / 1.4405 %
|
||
|
||
||T1||/||T2|| : 7.5822
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 2 | 97 | | 0.929297 |
|
||
| 7 5 | 2 2 | 98 | | -0.329224 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.052586 |
|
||
| 8 5 2 1 | 6 21 1 2 | 54 49 | (-) 32070 | 0.034244 |
|
||
| 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.028203 |
|
||
| 3 5 5 1 | 13 21 2 2 | 112 49 | (-) 32128 | 0.030440 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | -0.026972 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9891
|
||
|
||
|
||
Printed all single excitations greater than 0.198283
|
||
|
||
|
||
Printed all double excitations greater than 0.026151
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.9838 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0670 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4079 % / 1.5251 %
|
||
|
||
||T1||/||T2|| : 7.1228
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 54 | | 0.198158 |
|
||
| 3 1 | 1 3 | 31 | | 0.957822 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 10 19 2 2 | 25 46 | (-) 5065 | 0.032347 |
|
||
| 7 1 1 5 | 11 6 3 2 | 43 149 | (-) 43459 | -0.041489 |
|
||
| 7 1 1 5 | 12 6 3 2 | 44 149 | (-) 43460 | 0.029826 |
|
||
| 5 1 3 5 | 3 6 1 2 | 59 149 | (-) 43475 | -0.042094 |
|
||
| 5 1 3 5 | 4 6 1 2 | 60 149 | (-) 43476 | 0.029502 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9813
|
||
|
||
|
||
Printed all single excitations greater than 0.198058
|
||
|
||
|
||
Printed all double excitations greater than 0.027806
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.8869 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3991 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3551 % / 1.2458 %
|
||
|
||
||T1||/||T2|| : 7.8401
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 54 | | 0.950330 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 5 1 | 5 26 1 3 | 85 80 | (-) 8933 | 0.027247 |
|
||
| 7 1 5 1 | 4 26 2 3 | 100 80 | (-) 8948 | 0.025955 |
|
||
| 1 5 3 5 | 18 5 1 2 | 71 144 | (-) 16087 | 0.029201 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9515
|
||
|
||
|
||
Printed all single excitations greater than 0.198393
|
||
|
||
|
||
Printed all double excitations greater than 0.025305
|
||
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= 0.694081
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.471775 12.837638
|
||
2 0.624128 16.983377
|
||
3 0.694095 18.887297
|
||
|
||
Converged root to diff. -0.000014 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -108.617913535950649
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.8376 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2903 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2693 % / 1.4405 %
|
||
|
||
||T1||/||T2|| : 7.5822
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 2 | 97 | | 0.929297 |
|
||
| 7 5 | 2 2 | 98 | | -0.329222 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.052586 |
|
||
| 8 5 2 1 | 6 21 1 2 | 54 49 | (-) 32070 | 0.034244 |
|
||
| 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.028204 |
|
||
| 3 5 5 1 | 13 21 2 2 | 112 49 | (-) 32128 | 0.030439 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | -0.026972 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9891
|
||
|
||
|
||
Printed all single excitations greater than 0.198283
|
||
|
||
|
||
Printed all double excitations greater than 0.026151
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.9834 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0670 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4079 % / 1.5251 %
|
||
|
||
||T1||/||T2|| : 7.1228
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 54 | | 0.198124 |
|
||
| 3 1 | 1 3 | 31 | | 0.957830 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 10 19 2 2 | 25 46 | (-) 5065 | 0.032347 |
|
||
| 7 1 1 5 | 11 6 3 2 | 43 149 | (-) 43459 | -0.041489 |
|
||
| 7 1 1 5 | 12 6 3 2 | 44 149 | (-) 43460 | 0.029826 |
|
||
| 5 1 3 5 | 3 6 1 2 | 59 149 | (-) 43475 | -0.042094 |
|
||
| 5 1 3 5 | 4 6 1 2 | 60 149 | (-) 43476 | 0.029502 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9813
|
||
|
||
|
||
Printed all single excitations greater than 0.198058
|
||
|
||
|
||
Printed all double excitations greater than 0.027806
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.8873 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3999 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3549 % / 1.2452 %
|
||
|
||
||T1||/||T2|| : 7.8419
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 54 | | 0.950337 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 5 1 | 5 26 1 3 | 85 80 | (-) 8933 | 0.027237 |
|
||
| 7 1 5 1 | 4 26 2 3 | 100 80 | (-) 8948 | 0.025946 |
|
||
| 1 5 3 5 | 18 5 1 2 | 71 144 | (-) 16087 | 0.029192 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9515
|
||
|
||
|
||
Printed all single excitations greater than 0.198393
|
||
|
||
|
||
Printed all double excitations greater than 0.025299
|
||
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= 0.624128
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.471844 12.839540
|
||
2 0.624160 16.984267
|
||
|
||
Converged root to diff. -0.000033 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -108.687848582801152
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.8395 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2993 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2680 % / 1.4327 %
|
||
|
||
||T1||/||T2|| : 7.6025
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 2 | 97 | | 0.929367 |
|
||
| 7 5 | 2 2 | 98 | | -0.329153 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.052356 |
|
||
| 8 5 2 1 | 6 21 1 2 | 54 49 | (-) 32070 | 0.034155 |
|
||
| 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.028094 |
|
||
| 5 5 3 1 | 14 21 1 2 | 70 49 | (-) 32086 | 0.026096 |
|
||
| 3 5 5 1 | 13 21 2 2 | 112 49 | (-) 32128 | 0.030298 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | -0.026852 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9895
|
||
|
||
|
||
Printed all single excitations greater than 0.198292
|
||
|
||
|
||
Printed all double excitations greater than 0.026082
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.9843 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0789 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4053 % / 1.5158 %
|
||
|
||
||T1||/||T2|| : 7.1451
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 3 | 31 | | 0.957926 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 10 19 2 2 | 25 46 | (-) 5065 | 0.032156 |
|
||
| 7 1 1 5 | 11 6 3 2 | 43 149 | (-) 43459 | -0.041333 |
|
||
| 7 1 1 5 | 12 6 3 2 | 44 149 | (-) 43460 | 0.029766 |
|
||
| 5 1 3 5 | 3 6 1 2 | 59 149 | (-) 43475 | -0.041937 |
|
||
| 5 1 3 5 | 4 6 1 2 | 60 149 | (-) 43476 | 0.029442 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9612
|
||
|
||
|
||
Printed all single excitations greater than 0.198070
|
||
|
||
|
||
Printed all double excitations greater than 0.027721
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.471844
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.471970 12.842954
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.471970
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.471970 12.842957
|
||
|
||
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 -108.840038935273398
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.8430 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3160 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2658 % / 1.4182 %
|
||
|
||
||T1||/||T2|| : 7.6408
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 2 | 97 | | 0.929499 |
|
||
| 7 5 | 2 2 | 98 | | -0.329016 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.051938 |
|
||
| 8 5 2 1 | 6 21 1 2 | 54 49 | (-) 32070 | 0.033983 |
|
||
| 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.027903 |
|
||
| 5 5 3 1 | 14 21 1 2 | 70 49 | (-) 32086 | 0.025996 |
|
||
| 3 5 5 1 | 13 21 2 2 | 112 49 | (-) 32128 | 0.030042 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | -0.026649 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9895
|
||
|
||
|
||
Printed all single excitations greater than 0.198309
|
||
|
||
|
||
Printed all double excitations greater than 0.025954
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 49540
|
||
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= 0.971164
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7408101544 20.1584697379
|
||
2 0.7450040105 20.2725903683
|
||
3 0.8947469431 24.3473028406
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.571198785854307
|
||
@@ 4 2 -108.567004929726849
|
||
@@ 4 3 -108.417261997104319
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.1585 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0734 %
|
||
|
||
Double Excitation Contribution : 4.9266 %
|
||
|
||
||T1||/||T2|| : 4.3929
|
||
|
||
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 | 40 | | 0.685827 |
|
||
| 3 2 | 1 1 | 25 | | 0.685827 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 6 5 1 3 | 30 59 | 16634 | -0.047524 |
|
||
| 2 1 3 1 | 6 5 1 3 | 45 59 | 16649 | -0.046054 |
|
||
| 4 2 1 2 | 7 14 2 1 | 15 95 | 19139 | -0.046054 |
|
||
| 3 2 2 2 | 6 14 1 1 | 30 95 | 19154 | -0.047524 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9744
|
||
|
||
Printed all single excitations greater than 0.195011
|
||
|
||
Printed all double excitations greater than 0.044392
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.2726 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0985 %
|
||
|
||
Double Excitation Contribution : 4.9015 %
|
||
|
||
||T1||/||T2|| : 4.4048
|
||
|
||
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 | 40 | | 0.686051 |
|
||
| 3 2 | 1 1 | 25 | | -0.686051 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 3 3 | 32 31 | 3392 | 0.010133 |
|
||
| 3 2 1 1 | 1 2 3 3 | 31 32 | 3503 | -0.010133 |
|
||
| 4 2 2 1 | 3 1 1 2 | 48 16 | 1728 | 0.014344 |
|
||
| 4 2 2 1 | 7 1 1 2 | 52 16 | 1732 | 0.012403 |
|
||
| 4 2 2 1 | 1 1 1 3 | 46 31 | 3406 | 0.013051 |
|
||
| 4 2 2 1 | 3 1 1 3 | 48 31 | 3408 | 0.012312 |
|
||
| 1 2 3 1 | 20 1 1 2 | 73 16 | 1753 | -0.014344 |
|
||
| 1 2 3 1 | 21 1 1 2 | 74 16 | 1754 | -0.012403 |
|
||
| 1 2 3 1 | 20 1 1 3 | 73 31 | 3433 | -0.012312 |
|
||
| 7 2 5 1 | 1 1 2 2 | 97 16 | 1777 | -0.021942 |
|
||
| 7 2 5 1 | 2 1 2 2 | 98 16 | 1778 | 0.017087 |
|
||
| 7 2 5 1 | 1 1 2 3 | 97 31 | 3457 | -0.036760 |
|
||
| 7 2 5 1 | 2 1 2 3 | 98 31 | 3458 | 0.022970 |
|
||
| 3 1 1 2 | 1 1 2 1 | 16 46 | 5056 | 0.014344 |
|
||
| 3 1 1 2 | 1 1 3 1 | 31 46 | 5071 | 0.012312 |
|
||
| 3 1 1 2 | 1 2 2 1 | 16 47 | 5168 | 0.012403 |
|
||
| 3 1 1 2 | 1 9 3 1 | 31 54 | 5967 | -0.013051 |
|
||
| 3 1 1 2 | 1 11 2 1 | 16 56 | 6176 | 0.014344 |
|
||
| 3 1 1 2 | 1 11 3 1 | 31 56 | 6191 | 0.012312 |
|
||
| 3 1 1 2 | 1 15 2 1 | 16 60 | 6624 | 0.012403 |
|
||
| 4 1 2 2 | 1 1 1 1 | 46 46 | 5086 | 0.015082 |
|
||
| 4 1 2 2 | 3 9 1 1 | 48 54 | 5984 | 0.015082 |
|
||
| 4 1 2 2 | 1 11 1 1 | 46 56 | 6206 | 0.015082 |
|
||
| 1 1 3 2 | 20 9 1 1 | 73 54 | 6009 | -0.015082 |
|
||
| 7 1 5 2 | 1 9 2 1 | 97 54 | 6033 | -0.029702 |
|
||
| 7 1 5 2 | 2 9 2 1 | 98 54 | 6034 | 0.012675 |
|
||
| 3 6 1 5 | 1 1 2 2 | 16 97 | 10768 | 0.021942 |
|
||
| 3 6 1 5 | 1 1 3 2 | 31 97 | 10783 | 0.036760 |
|
||
| 3 6 1 5 | 1 2 2 2 | 16 98 | 10880 | -0.017087 |
|
||
| 3 6 1 5 | 1 2 3 2 | 31 98 | 10895 | -0.022970 |
|
||
| 4 6 2 5 | 1 1 1 2 | 46 97 | 10798 | 0.029702 |
|
||
| 4 6 2 5 | 1 2 1 2 | 46 98 | 10910 | -0.012675 |
|
||
| 4 1 1 1 | 8 13 3 2 | 24 40 | 15298 | 0.010208 |
|
||
| 4 1 1 1 | 3 5 1 3 | 3 59 | 16607 | 0.041487 |
|
||
| 4 1 1 1 | 4 5 1 3 | 4 59 | 16608 | 0.022898 |
|
||
| 4 1 1 1 | 5 5 1 3 | 5 59 | 16609 | 0.010208 |
|
||
| 4 1 1 1 | 7 5 1 3 | 7 59 | 16611 | -0.023117 |
|
||
| 4 1 1 1 | 2 6 3 3 | 18 60 | 16692 | -0.035138 |
|
||
| 4 1 1 1 | 3 6 3 3 | 19 60 | 16693 | -0.013726 |
|
||
| 4 1 1 1 | 4 6 3 3 | 20 60 | 16694 | -0.023679 |
|
||
| 4 1 1 1 | 7 6 3 3 | 23 60 | 16697 | 0.011973 |
|
||
| 3 1 2 1 | 15 13 1 2 | 39 40 | 15313 | -0.010208 |
|
||
| 3 1 2 1 | 6 5 1 3 | 30 59 | 16634 | 0.042974 |
|
||
| 3 1 2 1 | 7 5 1 3 | 31 59 | 16635 | -0.014462 |
|
||
| 3 1 2 1 | 8 5 1 3 | 32 59 | 16636 | -0.019207 |
|
||
| 2 1 3 1 | 10 4 1 3 | 49 58 | 16583 | 0.009161 |
|
||
| 2 1 3 1 | 6 5 1 3 | 45 59 | 16649 | 0.042974 |
|
||
| 2 1 3 1 | 7 5 1 3 | 46 59 | 16650 | -0.010184 |
|
||
| 2 1 3 1 | 8 5 1 3 | 47 59 | 16651 | -0.021616 |
|
||
| 4 2 1 2 | 7 14 2 1 | 15 95 | 19139 | -0.042974 |
|
||
| 4 2 1 2 | 8 14 2 1 | 16 95 | 19140 | 0.010184 |
|
||
| 4 2 1 2 | 1 14 3 1 | 17 95 | 19141 | 0.021616 |
|
||
| 4 2 1 2 | 3 15 1 1 | 3 96 | 19197 | 0.035138 |
|
||
| 4 2 1 2 | 4 15 1 1 | 4 96 | 19198 | 0.013726 |
|
||
| 4 2 1 2 | 5 15 1 1 | 5 96 | 19199 | 0.023679 |
|
||
| 4 2 1 2 | 8 15 1 1 | 8 96 | 19202 | -0.011973 |
|
||
| 3 2 2 2 | 10 13 1 1 | 34 94 | 19088 | -0.009161 |
|
||
| 3 2 2 2 | 6 14 1 1 | 30 95 | 19154 | -0.042974 |
|
||
| 3 2 2 2 | 7 14 1 1 | 31 95 | 19155 | 0.014462 |
|
||
| 3 2 2 2 | 8 14 1 1 | 32 95 | 19156 | 0.019207 |
|
||
| 8 2 5 2 | 4 13 1 1 | 58 94 | 19112 | -0.041487 |
|
||
| 8 2 5 2 | 5 13 1 1 | 59 94 | 19113 | -0.022898 |
|
||
| 8 2 5 2 | 6 13 1 1 | 60 94 | 19114 | 0.010208 |
|
||
| 8 2 5 2 | 8 13 1 1 | 62 94 | 19116 | 0.023117 |
|
||
| 8 6 2 1 | 1 1 1 3 | 49 33 | 27931 | -0.011490 |
|
||
| 8 6 2 1 | 2 1 1 3 | 50 33 | 27932 | -0.009143 |
|
||
| 3 6 5 1 | 1 1 2 2 | 100 17 | 26158 | 0.011359 |
|
||
| 3 6 5 1 | 1 2 2 2 | 100 18 | 26272 | -0.009901 |
|
||
| 3 6 5 1 | 1 1 2 3 | 100 33 | 27982 | 0.037713 |
|
||
| 3 6 5 1 | 1 2 2 3 | 100 34 | 28096 | -0.024254 |
|
||
| 7 5 1 2 | 1 9 3 1 | 33 57 | 30651 | 0.011490 |
|
||
| 7 5 1 2 | 1 10 3 1 | 33 58 | 30765 | 0.009143 |
|
||
| 3 5 5 2 | 1 9 2 1 | 100 57 | 30718 | 0.008876 |
|
||
| 7 2 1 5 | 1 1 2 2 | 17 100 | 35537 | -0.011359 |
|
||
| 7 2 1 5 | 2 1 2 2 | 18 100 | 35538 | 0.009901 |
|
||
| 7 2 1 5 | 1 1 3 2 | 33 100 | 35553 | -0.037713 |
|
||
| 7 2 1 5 | 2 1 3 2 | 34 100 | 35554 | 0.024254 |
|
||
| 8 2 2 5 | 1 1 1 2 | 49 100 | 35569 | -0.008876 |
|
||
| 3 2 5 5 | 2 1 2 2 | 101 100 | 35621 | 0.010962 |
|
||
| 3 2 5 5 | 1 2 2 2 | 100 101 | 35734 | -0.010962 |
|
||
| 8 5 1 1 | 7 5 2 3 | 15 61 | 41565 | 0.019086 |
|
||
| 8 5 1 1 | 8 5 2 3 | 16 61 | 41566 | -0.014721 |
|
||
| 7 5 2 1 | 9 2 1 3 | 33 58 | 41367 | -0.009949 |
|
||
| 7 5 2 1 | 7 5 1 3 | 31 61 | 41581 | 0.021656 |
|
||
| 7 5 2 1 | 8 5 1 3 | 32 61 | 41582 | -0.014721 |
|
||
| 4 5 5 1 | 1 7 1 3 | 57 63 | 41751 | 0.009198 |
|
||
| 8 6 1 2 | 1 12 3 1 | 17 96 | 44087 | 0.009949 |
|
||
| 8 6 1 2 | 7 15 2 1 | 15 99 | 44301 | -0.019086 |
|
||
| 8 6 1 2 | 8 15 2 1 | 16 99 | 44302 | 0.014721 |
|
||
| 4 6 5 2 | 7 14 2 1 | 71 98 | 44285 | -0.021656 |
|
||
| 4 6 5 2 | 8 14 2 1 | 72 98 | 44286 | 0.014721 |
|
||
| 7 7 2 3 | 1 1 1 1 | 25 101 | 44455 | -0.009198 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9902
|
||
|
||
Printed all single excitations greater than 0.195037
|
||
|
||
Printed all double excitations greater than 0.008856
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.3473 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 7.7710 %
|
||
|
||
Double Excitation Contribution : 92.2290 %
|
||
|
||
||T1||/||T2|| : 0.2903
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 3 | 17 | | 0.274169 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 2 2 | 97 97 | 10849 | 0.426932 |
|
||
| 7 6 1 1 | 1 1 3 3 | 33 33 | 27915 | -0.731082 |
|
||
| 7 6 1 1 | 2 1 3 3 | 34 33 | 27916 | 0.260478 |
|
||
| 7 6 1 1 | 1 2 3 3 | 33 34 | 28029 | 0.260478 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9631
|
||
|
||
Printed all single excitations greater than 0.055753
|
||
|
||
Printed all double excitations greater than 0.192072
|
||
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= 0.894747
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.741005 20.163768
|
||
2 0.745203 20.277992
|
||
3 0.896842 24.404309
|
||
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= 0.896842
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.741001 20.163665
|
||
2 0.745199 20.277887
|
||
3 0.896786 24.402793
|
||
|
||
Converged root to diff. 0.000056 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -108.415222753392570
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.1637 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1063 %
|
||
|
||
Double Excitation Contribution : 4.8937 %
|
||
|
||
||T1||/||T2|| : 4.4084
|
||
|
||
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 | 40 | | 0.685944 |
|
||
| 3 2 | 1 1 | 25 | | 0.685944 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 6 5 1 3 | 30 59 | 16634 | -0.047313 |
|
||
| 2 1 3 1 | 6 5 1 3 | 45 59 | 16649 | -0.045845 |
|
||
| 4 2 1 2 | 7 14 2 1 | 15 95 | 19139 | -0.045845 |
|
||
| 3 2 2 2 | 6 14 1 1 | 30 95 | 19154 | -0.047313 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9745
|
||
|
||
Printed all single excitations greater than 0.195045
|
||
|
||
Printed all double excitations greater than 0.044243
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.2779 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1336 %
|
||
|
||
Double Excitation Contribution : 4.8664 %
|
||
|
||
||T1||/||T2|| : 4.4214
|
||
|
||
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 | 40 | | 0.686177 |
|
||
| 3 2 | 1 1 | 25 | | -0.686177 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 3 3 | 32 31 | 3392 | 0.010125 |
|
||
| 3 2 1 1 | 1 2 3 3 | 31 32 | 3503 | -0.010125 |
|
||
| 4 2 2 1 | 3 1 1 2 | 48 16 | 1728 | 0.014325 |
|
||
| 4 2 2 1 | 7 1 1 2 | 52 16 | 1732 | 0.012401 |
|
||
| 4 2 2 1 | 1 1 1 3 | 46 31 | 3406 | 0.013005 |
|
||
| 4 2 2 1 | 3 1 1 3 | 48 31 | 3408 | 0.012287 |
|
||
| 1 2 3 1 | 20 1 1 2 | 73 16 | 1753 | -0.014325 |
|
||
| 1 2 3 1 | 21 1 1 2 | 74 16 | 1754 | -0.012401 |
|
||
| 1 2 3 1 | 20 1 1 3 | 73 31 | 3433 | -0.012287 |
|
||
| 7 2 5 1 | 1 1 2 2 | 97 16 | 1777 | -0.021905 |
|
||
| 7 2 5 1 | 2 1 2 2 | 98 16 | 1778 | 0.017067 |
|
||
| 7 2 5 1 | 1 1 2 3 | 97 31 | 3457 | -0.036486 |
|
||
| 7 2 5 1 | 2 1 2 3 | 98 31 | 3458 | 0.022850 |
|
||
| 3 1 1 2 | 1 1 2 1 | 16 46 | 5056 | 0.014325 |
|
||
| 3 1 1 2 | 1 1 3 1 | 31 46 | 5071 | 0.012287 |
|
||
| 3 1 1 2 | 1 2 2 1 | 16 47 | 5168 | 0.012401 |
|
||
| 3 1 1 2 | 1 9 3 1 | 31 54 | 5967 | -0.013005 |
|
||
| 3 1 1 2 | 1 11 2 1 | 16 56 | 6176 | 0.014325 |
|
||
| 3 1 1 2 | 1 11 3 1 | 31 56 | 6191 | 0.012287 |
|
||
| 3 1 1 2 | 1 15 2 1 | 16 60 | 6624 | 0.012401 |
|
||
| 4 1 2 2 | 1 1 1 1 | 46 46 | 5086 | 0.015047 |
|
||
| 4 1 2 2 | 3 9 1 1 | 48 54 | 5984 | 0.015047 |
|
||
| 4 1 2 2 | 1 11 1 1 | 46 56 | 6206 | 0.015047 |
|
||
| 1 1 3 2 | 20 9 1 1 | 73 54 | 6009 | -0.015047 |
|
||
| 7 1 5 2 | 1 9 2 1 | 97 54 | 6033 | -0.029526 |
|
||
| 7 1 5 2 | 2 9 2 1 | 98 54 | 6034 | 0.012626 |
|
||
| 3 6 1 5 | 1 1 2 2 | 16 97 | 10768 | 0.021905 |
|
||
| 3 6 1 5 | 1 1 3 2 | 31 97 | 10783 | 0.036486 |
|
||
| 3 6 1 5 | 1 2 2 2 | 16 98 | 10880 | -0.017067 |
|
||
| 3 6 1 5 | 1 2 3 2 | 31 98 | 10895 | -0.022850 |
|
||
| 4 6 2 5 | 1 1 1 2 | 46 97 | 10798 | 0.029526 |
|
||
| 4 6 2 5 | 1 2 1 2 | 46 98 | 10910 | -0.012626 |
|
||
| 4 1 1 1 | 8 13 3 2 | 24 40 | 15298 | 0.010180 |
|
||
| 4 1 1 1 | 3 5 1 3 | 3 59 | 16607 | 0.041249 |
|
||
| 4 1 1 1 | 4 5 1 3 | 4 59 | 16608 | 0.022764 |
|
||
| 4 1 1 1 | 5 5 1 3 | 5 59 | 16609 | 0.010180 |
|
||
| 4 1 1 1 | 7 5 1 3 | 7 59 | 16611 | -0.023082 |
|
||
| 4 1 1 1 | 2 6 3 3 | 18 60 | 16692 | -0.034961 |
|
||
| 4 1 1 1 | 3 6 3 3 | 19 60 | 16693 | -0.013692 |
|
||
| 4 1 1 1 | 4 6 3 3 | 20 60 | 16694 | -0.023633 |
|
||
| 4 1 1 1 | 7 6 3 3 | 23 60 | 16697 | 0.011963 |
|
||
| 3 1 2 1 | 15 13 1 2 | 39 40 | 15313 | -0.010180 |
|
||
| 3 1 2 1 | 6 5 1 3 | 30 59 | 16634 | 0.042765 |
|
||
| 3 1 2 1 | 7 5 1 3 | 31 59 | 16635 | -0.014446 |
|
||
| 3 1 2 1 | 8 5 1 3 | 32 59 | 16636 | -0.019171 |
|
||
| 2 1 3 1 | 10 4 1 3 | 49 58 | 16583 | 0.009157 |
|
||
| 2 1 3 1 | 6 5 1 3 | 45 59 | 16649 | 0.042765 |
|
||
| 2 1 3 1 | 7 5 1 3 | 46 59 | 16650 | -0.010173 |
|
||
| 2 1 3 1 | 8 5 1 3 | 47 59 | 16651 | -0.021576 |
|
||
| 4 2 1 2 | 7 14 2 1 | 15 95 | 19139 | -0.042765 |
|
||
| 4 2 1 2 | 8 14 2 1 | 16 95 | 19140 | 0.010173 |
|
||
| 4 2 1 2 | 1 14 3 1 | 17 95 | 19141 | 0.021576 |
|
||
| 4 2 1 2 | 3 15 1 1 | 3 96 | 19197 | 0.034961 |
|
||
| 4 2 1 2 | 4 15 1 1 | 4 96 | 19198 | 0.013692 |
|
||
| 4 2 1 2 | 5 15 1 1 | 5 96 | 19199 | 0.023633 |
|
||
| 4 2 1 2 | 8 15 1 1 | 8 96 | 19202 | -0.011963 |
|
||
| 3 2 2 2 | 10 13 1 1 | 34 94 | 19088 | -0.009157 |
|
||
| 3 2 2 2 | 6 14 1 1 | 30 95 | 19154 | -0.042765 |
|
||
| 3 2 2 2 | 7 14 1 1 | 31 95 | 19155 | 0.014446 |
|
||
| 3 2 2 2 | 8 14 1 1 | 32 95 | 19156 | 0.019171 |
|
||
| 8 2 5 2 | 4 13 1 1 | 58 94 | 19112 | -0.041249 |
|
||
| 8 2 5 2 | 5 13 1 1 | 59 94 | 19113 | -0.022764 |
|
||
| 8 2 5 2 | 6 13 1 1 | 60 94 | 19114 | 0.010180 |
|
||
| 8 2 5 2 | 8 13 1 1 | 62 94 | 19116 | 0.023082 |
|
||
| 8 6 2 1 | 1 1 1 3 | 49 33 | 27931 | -0.011440 |
|
||
| 8 6 2 1 | 2 1 1 3 | 50 33 | 27932 | -0.009121 |
|
||
| 3 6 5 1 | 1 1 2 2 | 100 17 | 26158 | 0.011345 |
|
||
| 3 6 5 1 | 1 2 2 2 | 100 18 | 26272 | -0.009888 |
|
||
| 3 6 5 1 | 1 1 2 3 | 100 33 | 27982 | 0.037424 |
|
||
| 3 6 5 1 | 1 2 2 3 | 100 34 | 28096 | -0.024121 |
|
||
| 7 5 1 2 | 1 9 3 1 | 33 57 | 30651 | 0.011440 |
|
||
| 7 5 1 2 | 1 10 3 1 | 33 58 | 30765 | 0.009121 |
|
||
| 3 5 5 2 | 1 9 2 1 | 100 57 | 30718 | 0.008870 |
|
||
| 7 2 1 5 | 1 1 2 2 | 17 100 | 35537 | -0.011345 |
|
||
| 7 2 1 5 | 2 1 2 2 | 18 100 | 35538 | 0.009888 |
|
||
| 7 2 1 5 | 1 1 3 2 | 33 100 | 35553 | -0.037424 |
|
||
| 7 2 1 5 | 2 1 3 2 | 34 100 | 35554 | 0.024121 |
|
||
| 8 2 2 5 | 1 1 1 2 | 49 100 | 35569 | -0.008870 |
|
||
| 3 2 5 5 | 2 1 2 2 | 101 100 | 35621 | 0.010954 |
|
||
| 3 2 5 5 | 1 2 2 2 | 100 101 | 35734 | -0.010954 |
|
||
| 8 5 1 1 | 7 5 2 3 | 15 61 | 41565 | 0.019042 |
|
||
| 8 5 1 1 | 8 5 2 3 | 16 61 | 41566 | -0.014702 |
|
||
| 7 5 2 1 | 9 2 1 3 | 33 58 | 41367 | -0.009893 |
|
||
| 7 5 2 1 | 7 5 1 3 | 31 61 | 41581 | 0.021595 |
|
||
| 7 5 2 1 | 8 5 1 3 | 32 61 | 41582 | -0.014702 |
|
||
| 4 5 5 1 | 1 7 1 3 | 57 63 | 41751 | 0.009187 |
|
||
| 8 6 1 2 | 1 12 3 1 | 17 96 | 44087 | 0.009893 |
|
||
| 8 6 1 2 | 7 15 2 1 | 15 99 | 44301 | -0.019042 |
|
||
| 8 6 1 2 | 8 15 2 1 | 16 99 | 44302 | 0.014702 |
|
||
| 4 6 5 2 | 7 14 2 1 | 71 98 | 44285 | -0.021595 |
|
||
| 4 6 5 2 | 8 14 2 1 | 72 98 | 44286 | 0.014702 |
|
||
| 7 7 2 3 | 1 1 1 1 | 25 101 | 44455 | -0.009187 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9902
|
||
|
||
Printed all single excitations greater than 0.195073
|
||
|
||
Printed all double excitations greater than 0.008824
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.4028 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 8.1328 %
|
||
|
||
Double Excitation Contribution : 91.8672 %
|
||
|
||
||T1||/||T2|| : 0.2975
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 3 | 17 | | 0.280652 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 2 2 | 97 97 | 10849 | 0.427389 |
|
||
| 7 6 1 1 | 1 1 3 3 | 33 33 | 27915 | -0.728272 |
|
||
| 7 6 1 1 | 2 1 3 3 | 34 33 | 27916 | 0.260190 |
|
||
| 7 6 1 1 | 1 2 3 3 | 33 34 | 28029 | 0.260190 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9629
|
||
|
||
Printed all single excitations greater than 0.057036
|
||
|
||
Printed all double excitations greater than 0.191695
|
||
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= 0.745199
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.741366 20.173604
|
||
2 0.745570 20.287993
|
||
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= 0.745570
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.741366 20.173588
|
||
2 0.745569 20.287976
|
||
|
||
Converged root to diff. 0.000001 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -108.566439508013204
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.1736 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1649 %
|
||
|
||
Double Excitation Contribution : 4.8351 %
|
||
|
||
||T1||/||T2|| : 4.4364
|
||
|
||
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 | 40 | | 0.686152 |
|
||
| 3 2 | 1 1 | 25 | | 0.686152 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 6 5 1 3 | 30 59 | 16634 | -0.046945 |
|
||
| 2 1 3 1 | 6 5 1 3 | 45 59 | 16649 | -0.045478 |
|
||
| 4 2 1 2 | 7 14 2 1 | 15 95 | 19139 | -0.045478 |
|
||
| 3 2 2 2 | 6 14 1 1 | 30 95 | 19154 | -0.046945 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9748
|
||
|
||
Printed all single excitations greater than 0.195105
|
||
|
||
Printed all double excitations greater than 0.043978
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.2880 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1960 %
|
||
|
||
Double Excitation Contribution : 4.8040 %
|
||
|
||
||T1||/||T2|| : 4.4515
|
||
|
||
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 | 40 | | 0.686402 |
|
||
| 3 2 | 1 1 | 25 | | -0.686402 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 3 3 | 32 31 | 3392 | 0.010106 |
|
||
| 3 2 1 1 | 1 2 3 3 | 31 32 | 3503 | -0.010106 |
|
||
| 4 2 2 1 | 3 1 1 2 | 48 16 | 1728 | 0.014286 |
|
||
| 4 2 2 1 | 7 1 1 2 | 52 16 | 1732 | 0.012396 |
|
||
| 4 2 2 1 | 1 1 1 3 | 46 31 | 3406 | 0.012922 |
|
||
| 4 2 2 1 | 3 1 1 3 | 48 31 | 3408 | 0.012244 |
|
||
| 1 2 3 1 | 20 1 1 2 | 73 16 | 1753 | -0.014286 |
|
||
| 1 2 3 1 | 21 1 1 2 | 74 16 | 1754 | -0.012396 |
|
||
| 1 2 3 1 | 20 1 1 3 | 73 31 | 3433 | -0.012244 |
|
||
| 7 2 5 1 | 1 1 2 2 | 97 16 | 1777 | -0.021839 |
|
||
| 7 2 5 1 | 2 1 2 2 | 98 16 | 1778 | 0.017033 |
|
||
| 7 2 5 1 | 1 1 2 3 | 97 31 | 3457 | -0.036008 |
|
||
| 7 2 5 1 | 2 1 2 3 | 98 31 | 3458 | 0.022632 |
|
||
| 3 1 1 2 | 1 1 2 1 | 16 46 | 5056 | 0.014286 |
|
||
| 3 1 1 2 | 1 1 3 1 | 31 46 | 5071 | 0.012244 |
|
||
| 3 1 1 2 | 1 2 2 1 | 16 47 | 5168 | 0.012396 |
|
||
| 3 1 1 2 | 1 9 3 1 | 31 54 | 5967 | -0.012922 |
|
||
| 3 1 1 2 | 1 11 2 1 | 16 56 | 6176 | 0.014286 |
|
||
| 3 1 1 2 | 1 11 3 1 | 31 56 | 6191 | 0.012244 |
|
||
| 3 1 1 2 | 1 15 2 1 | 16 60 | 6624 | 0.012396 |
|
||
| 4 1 2 2 | 1 1 1 1 | 46 46 | 5086 | 0.014984 |
|
||
| 4 1 2 2 | 3 9 1 1 | 48 54 | 5984 | 0.014984 |
|
||
| 4 1 2 2 | 1 11 1 1 | 46 56 | 6206 | 0.014984 |
|
||
| 1 1 3 2 | 20 9 1 1 | 73 54 | 6009 | -0.014984 |
|
||
| 7 1 5 2 | 1 9 2 1 | 97 54 | 6033 | -0.029208 |
|
||
| 7 1 5 2 | 2 9 2 1 | 98 54 | 6034 | 0.012530 |
|
||
| 3 6 1 5 | 1 1 2 2 | 16 97 | 10768 | 0.021839 |
|
||
| 3 6 1 5 | 1 1 3 2 | 31 97 | 10783 | 0.036008 |
|
||
| 3 6 1 5 | 1 2 2 2 | 16 98 | 10880 | -0.017033 |
|
||
| 3 6 1 5 | 1 2 3 2 | 31 98 | 10895 | -0.022632 |
|
||
| 4 6 2 5 | 1 1 1 2 | 46 97 | 10798 | 0.029208 |
|
||
| 4 6 2 5 | 1 2 1 2 | 46 98 | 10910 | -0.012530 |
|
||
| 4 1 1 1 | 8 13 3 2 | 24 40 | 15298 | 0.010131 |
|
||
| 4 1 1 1 | 3 5 1 3 | 3 59 | 16607 | 0.040834 |
|
||
| 4 1 1 1 | 4 5 1 3 | 4 59 | 16608 | 0.022530 |
|
||
| 4 1 1 1 | 5 5 1 3 | 5 59 | 16609 | 0.010131 |
|
||
| 4 1 1 1 | 7 5 1 3 | 7 59 | 16611 | -0.023014 |
|
||
| 4 1 1 1 | 2 6 3 3 | 18 60 | 16692 | -0.034654 |
|
||
| 4 1 1 1 | 3 6 3 3 | 19 60 | 16693 | -0.013630 |
|
||
| 4 1 1 1 | 4 6 3 3 | 20 60 | 16694 | -0.023548 |
|
||
| 4 1 1 1 | 7 6 3 3 | 23 60 | 16697 | 0.011944 |
|
||
| 3 1 2 1 | 15 13 1 2 | 39 40 | 15313 | -0.010131 |
|
||
| 3 1 2 1 | 6 5 1 3 | 30 59 | 16634 | 0.042399 |
|
||
| 3 1 2 1 | 7 5 1 3 | 31 59 | 16635 | -0.014416 |
|
||
| 3 1 2 1 | 8 5 1 3 | 32 59 | 16636 | -0.019106 |
|
||
| 2 1 3 1 | 10 4 1 3 | 49 58 | 16583 | 0.009145 |
|
||
| 2 1 3 1 | 6 5 1 3 | 45 59 | 16649 | 0.042399 |
|
||
| 2 1 3 1 | 7 5 1 3 | 46 59 | 16650 | -0.010151 |
|
||
| 2 1 3 1 | 8 5 1 3 | 47 59 | 16651 | -0.021499 |
|
||
| 4 2 1 2 | 7 14 2 1 | 15 95 | 19139 | -0.042399 |
|
||
| 4 2 1 2 | 8 14 2 1 | 16 95 | 19140 | 0.010151 |
|
||
| 4 2 1 2 | 1 14 3 1 | 17 95 | 19141 | 0.021499 |
|
||
| 4 2 1 2 | 3 15 1 1 | 3 96 | 19197 | 0.034654 |
|
||
| 4 2 1 2 | 4 15 1 1 | 4 96 | 19198 | 0.013630 |
|
||
| 4 2 1 2 | 5 15 1 1 | 5 96 | 19199 | 0.023548 |
|
||
| 4 2 1 2 | 8 15 1 1 | 8 96 | 19202 | -0.011944 |
|
||
| 3 2 2 2 | 10 13 1 1 | 34 94 | 19088 | -0.009145 |
|
||
| 3 2 2 2 | 6 14 1 1 | 30 95 | 19154 | -0.042399 |
|
||
| 3 2 2 2 | 7 14 1 1 | 31 95 | 19155 | 0.014416 |
|
||
| 3 2 2 2 | 8 14 1 1 | 32 95 | 19156 | 0.019106 |
|
||
| 8 2 5 2 | 4 13 1 1 | 58 94 | 19112 | -0.040834 |
|
||
| 8 2 5 2 | 5 13 1 1 | 59 94 | 19113 | -0.022530 |
|
||
| 8 2 5 2 | 6 13 1 1 | 60 94 | 19114 | 0.010131 |
|
||
| 8 2 5 2 | 8 13 1 1 | 62 94 | 19116 | 0.023014 |
|
||
| 8 6 2 1 | 1 1 1 3 | 49 33 | 27931 | -0.011343 |
|
||
| 8 6 2 1 | 2 1 1 3 | 50 33 | 27932 | -0.009078 |
|
||
| 3 6 5 1 | 1 1 2 2 | 100 17 | 26158 | 0.011321 |
|
||
| 3 6 5 1 | 1 2 2 2 | 100 18 | 26272 | -0.009870 |
|
||
| 3 6 5 1 | 1 1 2 3 | 100 33 | 27982 | 0.036906 |
|
||
| 3 6 5 1 | 1 2 2 3 | 100 34 | 28096 | -0.023875 |
|
||
| 7 5 1 2 | 1 9 3 1 | 33 57 | 30651 | 0.011343 |
|
||
| 7 5 1 2 | 1 10 3 1 | 33 58 | 30765 | 0.009078 |
|
||
| 3 5 5 2 | 1 9 2 1 | 100 57 | 30718 | 0.008857 |
|
||
| 7 2 1 5 | 1 1 2 2 | 17 100 | 35537 | -0.011321 |
|
||
| 7 2 1 5 | 2 1 2 2 | 18 100 | 35538 | 0.009870 |
|
||
| 7 2 1 5 | 1 1 3 2 | 33 100 | 35553 | -0.036906 |
|
||
| 7 2 1 5 | 2 1 3 2 | 34 100 | 35554 | 0.023875 |
|
||
| 8 2 2 5 | 1 1 1 2 | 49 100 | 35569 | -0.008857 |
|
||
| 3 2 5 5 | 2 1 2 2 | 101 100 | 35621 | 0.010939 |
|
||
| 3 2 5 5 | 1 2 2 2 | 100 101 | 35734 | -0.010939 |
|
||
| 8 5 1 1 | 7 5 2 3 | 15 61 | 41565 | 0.018951 |
|
||
| 8 5 1 1 | 8 5 2 3 | 16 61 | 41566 | -0.014668 |
|
||
| 7 5 2 1 | 9 2 1 3 | 33 58 | 41367 | -0.009791 |
|
||
| 7 5 2 1 | 7 5 1 3 | 31 61 | 41581 | 0.021471 |
|
||
| 7 5 2 1 | 8 5 1 3 | 32 61 | 41582 | -0.014668 |
|
||
| 4 5 5 1 | 1 7 1 3 | 57 63 | 41751 | 0.009164 |
|
||
| 8 6 1 2 | 1 12 3 1 | 17 96 | 44087 | 0.009791 |
|
||
| 8 6 1 2 | 7 15 2 1 | 15 99 | 44301 | -0.018951 |
|
||
| 8 6 1 2 | 8 15 2 1 | 16 99 | 44302 | 0.014668 |
|
||
| 4 6 5 2 | 7 14 2 1 | 71 98 | 44285 | -0.021471 |
|
||
| 4 6 5 2 | 8 14 2 1 | 72 98 | 44286 | 0.014668 |
|
||
| 7 7 2 3 | 1 1 1 1 | 25 101 | 44455 | -0.009164 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9902
|
||
|
||
Printed all single excitations greater than 0.195137
|
||
|
||
Printed all double excitations greater than 0.008767
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.741366
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.741373 20.173778
|
||
|
||
Converged root to diff. -0.000007 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -108.570636228381446
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.1738 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1649 %
|
||
|
||
Double Excitation Contribution : 4.8351 %
|
||
|
||
||T1||/||T2|| : 4.4364
|
||
|
||
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 | 40 | | 0.686152 |
|
||
| 3 2 | 1 1 | 25 | | 0.686152 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 6 5 1 3 | 30 59 | 16634 | -0.046945 |
|
||
| 2 1 3 1 | 6 5 1 3 | 45 59 | 16649 | -0.045478 |
|
||
| 4 2 1 2 | 7 14 2 1 | 15 95 | 19139 | -0.045478 |
|
||
| 3 2 2 2 | 6 14 1 1 | 30 95 | 19154 | -0.046945 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9748
|
||
|
||
Printed all single excitations greater than 0.195105
|
||
|
||
Printed all double excitations greater than 0.043978
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 99010
|
||
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= 0.974484
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7332950957 19.9539745876
|
||
2 0.7459775460 20.2990816159
|
||
3 0.8764820498 23.8502898090
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.578713844576370
|
||
@@ 4 2 -108.566031394261586
|
||
@@ 4 3 -108.435526890495211
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.9540 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5508 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3060 % / 1.1431 %
|
||
|
||
||T1||/||T2|| : 8.2465
|
||
|
||
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 | 40 | | 0.696995 |
|
||
| 3 2 | 1 1 | 25 | | 0.696995 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 3392 | 0.004833 |
|
||
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 3503 | -0.004833 |
|
||
| 4 2 2 1 | 3 1 1 2 | 48 16 | (-) 1728 | 0.006185 |
|
||
| 4 2 2 1 | 7 1 1 2 | 52 16 | (-) 1732 | 0.005428 |
|
||
| 1 2 3 1 | 20 1 1 2 | 73 16 | (-) 1753 | -0.007282 |
|
||
| 1 2 3 1 | 21 1 1 2 | 74 16 | (-) 1754 | -0.006233 |
|
||
| 1 2 3 1 | 20 1 1 3 | 73 31 | (-) 3433 | -0.006147 |
|
||
| 7 2 5 1 | 1 1 2 2 | 97 16 | (+) 1777 | 0.005091 |
|
||
| 7 2 5 1 | 1 1 2 2 | 97 16 | (-) 1777 | -0.010536 |
|
||
| 7 2 5 1 | 2 1 2 2 | 98 16 | (-) 1778 | 0.008385 |
|
||
| 7 2 5 1 | 1 1 2 3 | 97 31 | (-) 3457 | -0.016987 |
|
||
| 7 2 5 1 | 2 1 2 3 | 98 31 | (-) 3458 | 0.010844 |
|
||
| 3 1 1 2 | 1 1 2 1 | 16 46 | (-) 5056 | 0.007282 |
|
||
| 3 1 1 2 | 1 1 3 1 | 31 46 | (-) 5071 | 0.006147 |
|
||
| 3 1 1 2 | 1 2 2 1 | 16 47 | (-) 5168 | 0.006233 |
|
||
| 3 1 1 2 | 1 11 2 1 | 16 56 | (-) 6176 | 0.006185 |
|
||
| 3 1 1 2 | 1 15 2 1 | 16 60 | (-) 6624 | 0.005428 |
|
||
| 4 1 2 2 | 3 9 1 1 | 48 54 | (-) 5984 | -0.007928 |
|
||
| 4 1 2 2 | 1 11 1 1 | 46 56 | (+) 6206 | -0.008473 |
|
||
| 4 1 2 2 | 1 11 1 1 | 46 56 | (-) 6206 | -0.007928 |
|
||
| 7 1 5 2 | 1 9 2 1 | 97 54 | (+) 6033 | -0.010806 |
|
||
| 7 1 5 2 | 1 9 2 1 | 97 54 | (-) 6033 | 0.015224 |
|
||
| 7 1 5 2 | 2 9 2 1 | 98 54 | (-) 6034 | -0.006213 |
|
||
| 7 1 5 2 | 1 10 2 1 | 97 55 | (+) 6145 | 0.005548 |
|
||
| 3 6 1 5 | 1 1 2 2 | 16 97 | (+) 10768 | 0.005091 |
|
||
| 3 6 1 5 | 1 1 2 2 | 16 97 | (-) 10768 | 0.010536 |
|
||
| 3 6 1 5 | 1 1 3 2 | 31 97 | (-) 10783 | 0.016987 |
|
||
| 3 6 1 5 | 1 2 2 2 | 16 98 | (-) 10880 | -0.008385 |
|
||
| 3 6 1 5 | 1 2 3 2 | 31 98 | (-) 10895 | -0.010844 |
|
||
| 4 6 2 5 | 1 1 1 2 | 46 97 | (+) 10798 | -0.010806 |
|
||
| 4 6 2 5 | 1 1 1 2 | 46 97 | (-) 10798 | -0.015224 |
|
||
| 4 6 2 5 | 2 1 1 2 | 47 97 | (+) 10799 | 0.005548 |
|
||
| 4 6 2 5 | 1 2 1 2 | 46 98 | (-) 10910 | 0.006213 |
|
||
| 4 1 1 1 | 3 5 1 3 | 3 59 | (+) 16607 | -0.014312 |
|
||
| 4 1 1 1 | 3 5 1 3 | 3 59 | (-) 16607 | 0.021641 |
|
||
| 4 1 1 1 | 4 5 1 3 | 4 59 | (+) 16608 | -0.010540 |
|
||
| 4 1 1 1 | 4 5 1 3 | 4 59 | (-) 16608 | 0.011470 |
|
||
| 4 1 1 1 | 5 5 1 3 | 5 59 | (-) 16609 | 0.005243 |
|
||
| 4 1 1 1 | 7 5 1 3 | 7 59 | (+) 16611 | 0.009554 |
|
||
| 4 1 1 1 | 7 5 1 3 | 7 59 | (-) 16611 | -0.011815 |
|
||
| 4 1 1 1 | 2 6 3 3 | 18 60 | (+) 16692 | 0.013349 |
|
||
| 4 1 1 1 | 2 6 3 3 | 18 60 | (-) 16692 | -0.017976 |
|
||
| 4 1 1 1 | 3 6 3 3 | 19 60 | (+) 16693 | 0.005723 |
|
||
| 4 1 1 1 | 3 6 3 3 | 19 60 | (-) 16693 | -0.007167 |
|
||
| 4 1 1 1 | 4 6 3 3 | 20 60 | (+) 16694 | 0.007625 |
|
||
| 4 1 1 1 | 4 6 3 3 | 20 60 | (-) 16694 | -0.012002 |
|
||
| 4 1 1 1 | 7 6 3 3 | 23 60 | (-) 16697 | 0.006076 |
|
||
| 3 1 2 1 | 6 5 1 3 | 30 59 | (-) 16634 | 0.020181 |
|
||
| 3 1 2 1 | 7 5 1 3 | 31 59 | (-) 16635 | -0.007622 |
|
||
| 3 1 2 1 | 8 5 1 3 | 32 59 | (-) 16636 | -0.009785 |
|
||
| 2 1 3 1 | 10 4 1 3 | 49 58 | (+) 16583 | -0.006692 |
|
||
| 2 1 3 1 | 6 5 1 3 | 45 59 | (-) 16649 | 0.018909 |
|
||
| 2 1 3 1 | 7 5 1 3 | 46 59 | (-) 16650 | -0.005031 |
|
||
| 2 1 3 1 | 8 5 1 3 | 47 59 | (+) 16651 | 0.010526 |
|
||
| 2 1 3 1 | 8 5 1 3 | 47 59 | (-) 16651 | -0.010674 |
|
||
| 4 2 1 2 | 7 14 2 1 | 15 95 | (-) 19139 | 0.018909 |
|
||
| 4 2 1 2 | 8 14 2 1 | 16 95 | (-) 19140 | -0.005031 |
|
||
| 4 2 1 2 | 1 14 3 1 | 17 95 | (-) 19141 | -0.010674 |
|
||
| 4 2 1 2 | 3 15 1 1 | 3 96 | (+) 19197 | 0.013349 |
|
||
| 4 2 1 2 | 3 15 1 1 | 3 96 | (-) 19197 | -0.017976 |
|
||
| 4 2 1 2 | 4 15 1 1 | 4 96 | (+) 19198 | 0.005723 |
|
||
| 4 2 1 2 | 4 15 1 1 | 4 96 | (-) 19198 | -0.007167 |
|
||
| 4 2 1 2 | 5 15 1 1 | 5 96 | (+) 19199 | 0.007625 |
|
||
| 4 2 1 2 | 5 15 1 1 | 5 96 | (-) 19199 | -0.012002 |
|
||
| 4 2 1 2 | 8 15 1 1 | 8 96 | (-) 19202 | 0.006076 |
|
||
| 3 2 2 2 | 10 13 1 1 | 34 94 | (+) 19088 | -0.006692 |
|
||
| 3 2 2 2 | 6 14 1 1 | 30 95 | (-) 19154 | 0.020181 |
|
||
| 3 2 2 2 | 7 14 1 1 | 31 95 | (-) 19155 | -0.007622 |
|
||
| 3 2 2 2 | 8 14 1 1 | 32 95 | (-) 19156 | -0.009785 |
|
||
| 8 2 5 2 | 4 13 1 1 | 58 94 | (+) 19112 | -0.014312 |
|
||
| 8 2 5 2 | 4 13 1 1 | 58 94 | (-) 19112 | 0.021641 |
|
||
| 8 2 5 2 | 5 13 1 1 | 59 94 | (+) 19113 | -0.010540 |
|
||
| 8 2 5 2 | 5 13 1 1 | 59 94 | (-) 19113 | 0.011470 |
|
||
| 8 2 5 2 | 6 13 1 1 | 60 94 | (-) 19114 | -0.005243 |
|
||
| 8 2 5 2 | 8 13 1 1 | 62 94 | (+) 19116 | 0.009554 |
|
||
| 8 2 5 2 | 8 13 1 1 | 62 94 | (-) 19116 | -0.011815 |
|
||
| 8 3 5 3 | 7 3 2 1 | 69 99 | (+) 19473 | -0.010526 |
|
||
| 8 6 2 1 | 1 1 1 3 | 49 33 | (-) 27931 | 0.006418 |
|
||
| 3 6 5 1 | 1 1 2 2 | 100 17 | (-) 26158 | 0.005707 |
|
||
| 3 6 5 1 | 1 2 2 2 | 100 18 | (-) 26272 | -0.004925 |
|
||
| 3 6 5 1 | 1 1 2 3 | 100 33 | (-) 27982 | 0.018252 |
|
||
| 3 6 5 1 | 1 2 2 3 | 100 34 | (-) 28096 | -0.011759 |
|
||
| 7 5 1 2 | 1 9 3 1 | 33 57 | (-) 30651 | -0.006418 |
|
||
| 7 2 1 5 | 1 1 2 2 | 17 100 | (-) 35537 | -0.005707 |
|
||
| 7 2 1 5 | 2 1 2 2 | 18 100 | (-) 35538 | 0.004925 |
|
||
| 7 2 1 5 | 1 1 3 2 | 33 100 | (-) 35553 | -0.018252 |
|
||
| 7 2 1 5 | 2 1 3 2 | 34 100 | (-) 35554 | 0.011759 |
|
||
| 3 2 5 5 | 2 1 2 2 | 101 100 | (-) 35621 | 0.005346 |
|
||
| 3 2 5 5 | 1 2 2 2 | 100 101 | (-) 35734 | -0.005346 |
|
||
| 8 5 1 1 | 6 3 1 3 | 6 59 | (+) 41412 | 0.006859 |
|
||
| 8 5 1 1 | 7 5 2 3 | 15 61 | (-) 41565 | 0.007404 |
|
||
| 7 5 2 1 | 9 2 1 3 | 33 58 | (-) 41367 | -0.005777 |
|
||
| 7 5 2 1 | 7 5 1 3 | 31 61 | (-) 41581 | 0.011922 |
|
||
| 7 5 2 1 | 8 5 1 3 | 32 61 | (-) 41582 | -0.007680 |
|
||
| 6 5 3 1 | 8 3 1 3 | 48 59 | (-) 41454 | 0.005614 |
|
||
| 4 5 5 1 | 1 7 1 3 | 57 63 | (-) 41751 | 0.005050 |
|
||
| 8 6 1 2 | 1 12 3 1 | 17 96 | (-) 44087 | -0.005777 |
|
||
| 8 6 1 2 | 7 15 2 1 | 15 99 | (-) 44301 | 0.007404 |
|
||
| 7 6 2 2 | 8 13 1 1 | 32 97 | (-) 44174 | 0.005614 |
|
||
| 4 6 5 2 | 7 14 2 1 | 71 98 | (+) 44285 | -0.006859 |
|
||
| 4 6 5 2 | 7 14 2 1 | 71 98 | (-) 44285 | 0.011922 |
|
||
| 4 6 5 2 | 8 14 2 1 | 72 98 | (-) 44286 | -0.007680 |
|
||
| 7 7 2 3 | 1 1 1 1 | 25 101 | (-) 44455 | 0.005050 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9913
|
||
|
||
|
||
Printed all single excitations greater than 0.198546
|
||
|
||
|
||
Printed all double excitations greater than 0.004815
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.2991 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4206 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3228 % / 1.2566 %
|
||
|
||
||T1||/||T2|| : 7.8939
|
||
|
||
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 | 40 | | 0.698007 |
|
||
| 3 2 | 1 1 | 25 | | -0.698007 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 2 2 | 16 16 | (-) 1696 | -0.006060 |
|
||
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 3392 | -0.005127 |
|
||
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 3503 | -0.005127 |
|
||
| 4 2 2 1 | 3 1 1 2 | 48 16 | (-) 1728 | -0.006372 |
|
||
| 4 2 2 1 | 7 1 1 2 | 52 16 | (-) 1732 | -0.005563 |
|
||
| 1 2 3 1 | 20 1 1 2 | 73 16 | (-) 1753 | 0.006372 |
|
||
| 1 2 3 1 | 21 1 1 2 | 74 16 | (-) 1754 | 0.005563 |
|
||
| 7 2 5 1 | 1 1 2 2 | 97 16 | (+) 1777 | -0.005597 |
|
||
| 7 2 5 1 | 1 1 2 2 | 97 16 | (-) 1777 | 0.011198 |
|
||
| 7 2 5 1 | 2 1 2 2 | 98 16 | (-) 1778 | -0.008717 |
|
||
| 7 2 5 1 | 1 1 2 3 | 97 31 | (-) 3457 | 0.018127 |
|
||
| 7 2 5 1 | 2 1 2 3 | 98 31 | (-) 3458 | -0.011628 |
|
||
| 3 1 1 2 | 1 1 2 1 | 16 46 | (-) 5056 | 0.006372 |
|
||
| 3 1 1 2 | 1 2 2 1 | 16 47 | (-) 5168 | 0.005563 |
|
||
| 3 1 1 2 | 1 11 2 1 | 16 56 | (-) 6176 | 0.006372 |
|
||
| 3 1 1 2 | 1 15 2 1 | 16 60 | (-) 6624 | 0.005563 |
|
||
| 4 1 2 2 | 1 9 1 1 | 46 54 | (-) 5982 | 0.008329 |
|
||
| 4 1 2 2 | 2 9 1 1 | 47 54 | (-) 5983 | -0.005298 |
|
||
| 4 1 2 2 | 1 10 1 1 | 46 55 | (-) 6094 | -0.005298 |
|
||
| 4 1 2 2 | 3 11 1 1 | 48 56 | (-) 6208 | 0.006089 |
|
||
| 4 1 2 2 | 1 12 1 1 | 46 57 | (+) 6318 | 0.006474 |
|
||
| 1 1 3 2 | 20 1 1 1 | 73 46 | (-) 5113 | -0.006089 |
|
||
| 7 1 5 2 | 1 9 2 1 | 97 54 | (+) 6033 | -0.011870 |
|
||
| 7 1 5 2 | 1 9 2 1 | 97 54 | (-) 6033 | 0.015853 |
|
||
| 7 1 5 2 | 2 9 2 1 | 98 54 | (-) 6034 | -0.006479 |
|
||
| 7 1 5 2 | 1 10 2 1 | 97 55 | (+) 6145 | 0.005606 |
|
||
| 3 6 1 5 | 1 1 2 2 | 16 97 | (+) 10768 | 0.005597 |
|
||
| 3 6 1 5 | 1 1 2 2 | 16 97 | (-) 10768 | 0.011198 |
|
||
| 3 6 1 5 | 1 1 3 2 | 31 97 | (-) 10783 | 0.018127 |
|
||
| 3 6 1 5 | 1 2 2 2 | 16 98 | (-) 10880 | -0.008717 |
|
||
| 3 6 1 5 | 1 2 3 2 | 31 98 | (-) 10895 | -0.011628 |
|
||
| 4 6 2 5 | 1 1 1 2 | 46 97 | (+) 10798 | 0.011870 |
|
||
| 4 6 2 5 | 1 1 1 2 | 46 97 | (-) 10798 | 0.015853 |
|
||
| 4 6 2 5 | 2 1 1 2 | 47 97 | (+) 10799 | -0.005606 |
|
||
| 4 6 2 5 | 1 2 1 2 | 46 98 | (-) 10910 | -0.006479 |
|
||
| 4 1 1 1 | 8 13 3 2 | 24 40 | (-) 15298 | 0.005275 |
|
||
| 4 1 1 1 | 3 5 1 3 | 3 59 | (+) 16607 | 0.014362 |
|
||
| 4 1 1 1 | 3 5 1 3 | 3 59 | (-) 16607 | -0.021940 |
|
||
| 4 1 1 1 | 4 5 1 3 | 4 59 | (+) 16608 | 0.010373 |
|
||
| 4 1 1 1 | 4 5 1 3 | 4 59 | (-) 16608 | -0.011439 |
|
||
| 4 1 1 1 | 5 5 1 3 | 5 59 | (-) 16609 | -0.005275 |
|
||
| 4 1 1 1 | 7 5 1 3 | 7 59 | (+) 16611 | -0.009549 |
|
||
| 4 1 1 1 | 7 5 1 3 | 7 59 | (-) 16611 | 0.011819 |
|
||
| 4 1 1 1 | 2 6 3 3 | 18 60 | (+) 16692 | -0.013310 |
|
||
| 4 1 1 1 | 2 6 3 3 | 18 60 | (-) 16692 | 0.018084 |
|
||
| 4 1 1 1 | 3 6 3 3 | 19 60 | (+) 16693 | -0.005699 |
|
||
| 4 1 1 1 | 3 6 3 3 | 19 60 | (-) 16693 | 0.007177 |
|
||
| 4 1 1 1 | 4 6 3 3 | 20 60 | (+) 16694 | -0.007588 |
|
||
| 4 1 1 1 | 4 6 3 3 | 20 60 | (-) 16694 | 0.012080 |
|
||
| 4 1 1 1 | 7 6 3 3 | 23 60 | (-) 16697 | -0.006120 |
|
||
| 3 1 2 1 | 15 13 1 2 | 39 40 | (-) 15313 | -0.005275 |
|
||
| 3 1 2 1 | 6 5 1 3 | 30 59 | (-) 16634 | -0.022519 |
|
||
| 3 1 2 1 | 7 5 1 3 | 31 59 | (-) 16635 | 0.007776 |
|
||
| 3 1 2 1 | 8 5 1 3 | 32 59 | (-) 16636 | 0.010026 |
|
||
| 2 1 3 1 | 10 4 1 3 | 49 58 | (+) 16583 | 0.006810 |
|
||
| 2 1 3 1 | 6 5 1 3 | 45 59 | (-) 16649 | -0.020479 |
|
||
| 2 1 3 1 | 8 5 1 3 | 47 59 | (+) 16651 | -0.011912 |
|
||
| 2 1 3 1 | 8 5 1 3 | 47 59 | (-) 16651 | 0.010731 |
|
||
| 4 2 1 2 | 7 14 2 1 | 15 95 | (-) 19139 | 0.020479 |
|
||
| 4 2 1 2 | 1 14 3 1 | 17 95 | (-) 19141 | -0.010731 |
|
||
| 4 2 1 2 | 3 15 1 1 | 3 96 | (+) 19197 | 0.013310 |
|
||
| 4 2 1 2 | 3 15 1 1 | 3 96 | (-) 19197 | -0.018084 |
|
||
| 4 2 1 2 | 4 15 1 1 | 4 96 | (+) 19198 | 0.005699 |
|
||
| 4 2 1 2 | 4 15 1 1 | 4 96 | (-) 19198 | -0.007177 |
|
||
| 4 2 1 2 | 5 15 1 1 | 5 96 | (+) 19199 | 0.007588 |
|
||
| 4 2 1 2 | 5 15 1 1 | 5 96 | (-) 19199 | -0.012080 |
|
||
| 4 2 1 2 | 8 15 1 1 | 8 96 | (-) 19202 | 0.006120 |
|
||
| 3 2 2 2 | 10 13 1 1 | 34 94 | (+) 19088 | -0.006810 |
|
||
| 3 2 2 2 | 6 14 1 1 | 30 95 | (-) 19154 | 0.022519 |
|
||
| 3 2 2 2 | 7 14 1 1 | 31 95 | (-) 19155 | -0.007776 |
|
||
| 3 2 2 2 | 8 14 1 1 | 32 95 | (-) 19156 | -0.010026 |
|
||
| 8 2 5 2 | 4 13 1 1 | 58 94 | (+) 19112 | -0.014362 |
|
||
| 8 2 5 2 | 4 13 1 1 | 58 94 | (-) 19112 | 0.021940 |
|
||
| 8 2 5 2 | 5 13 1 1 | 59 94 | (+) 19113 | -0.010373 |
|
||
| 8 2 5 2 | 5 13 1 1 | 59 94 | (-) 19113 | 0.011439 |
|
||
| 8 2 5 2 | 6 13 1 1 | 60 94 | (-) 19114 | -0.005275 |
|
||
| 8 2 5 2 | 8 13 1 1 | 62 94 | (+) 19116 | 0.009549 |
|
||
| 8 2 5 2 | 8 13 1 1 | 62 94 | (-) 19116 | -0.011819 |
|
||
| 8 3 5 3 | 7 3 2 1 | 69 99 | (+) 19473 | -0.011912 |
|
||
| 8 6 2 1 | 1 1 1 3 | 49 33 | (-) 27931 | -0.006471 |
|
||
| 3 6 5 1 | 1 1 2 2 | 100 17 | (-) 26158 | 0.005605 |
|
||
| 3 6 5 1 | 1 1 2 3 | 100 33 | (-) 27982 | 0.018611 |
|
||
| 3 6 5 1 | 1 2 2 3 | 100 34 | (-) 28096 | -0.012256 |
|
||
| 7 5 1 2 | 1 9 3 1 | 33 57 | (-) 30651 | -0.006471 |
|
||
| 7 2 1 5 | 1 1 2 2 | 17 100 | (-) 35537 | 0.005605 |
|
||
| 7 2 1 5 | 1 1 3 2 | 33 100 | (-) 35553 | 0.018611 |
|
||
| 7 2 1 5 | 2 1 3 2 | 34 100 | (-) 35554 | -0.012256 |
|
||
| 3 2 5 5 | 2 1 2 2 | 101 100 | (-) 35621 | -0.005395 |
|
||
| 3 2 5 5 | 1 2 2 2 | 100 101 | (-) 35734 | -0.005395 |
|
||
| 8 5 1 1 | 6 3 1 3 | 6 59 | (+) 41412 | -0.007991 |
|
||
| 8 5 1 1 | 6 3 1 3 | 6 59 | (-) 41412 | -0.006240 |
|
||
| 8 5 1 1 | 7 5 2 3 | 15 61 | (-) 41565 | -0.007035 |
|
||
| 7 5 2 1 | 9 2 1 3 | 33 58 | (-) 41367 | 0.005288 |
|
||
| 7 5 2 1 | 7 5 1 3 | 31 61 | (-) 41581 | -0.013236 |
|
||
| 7 5 2 1 | 8 5 1 3 | 32 61 | (-) 41582 | 0.009645 |
|
||
| 4 5 5 1 | 1 7 1 3 | 57 63 | (-) 41751 | -0.005761 |
|
||
| 8 6 1 2 | 1 12 3 1 | 17 96 | (-) 44087 | -0.005288 |
|
||
| 8 6 1 2 | 7 15 2 1 | 15 99 | (-) 44301 | 0.007035 |
|
||
| 6 6 3 2 | 6 12 1 1 | 46 96 | (-) 44116 | 0.006240 |
|
||
| 4 6 5 2 | 7 14 2 1 | 71 98 | (+) 44285 | -0.007991 |
|
||
| 4 6 5 2 | 7 14 2 1 | 71 98 | (-) 44285 | 0.013236 |
|
||
| 4 6 5 2 | 8 14 2 1 | 72 98 | (-) 44286 | -0.009645 |
|
||
| 7 7 2 3 | 1 1 1 1 | 25 101 | (-) 44455 | 0.005761 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9932
|
||
|
||
|
||
Printed all single excitations greater than 0.198414
|
||
|
||
|
||
Printed all double excitations greater than 0.005027
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.8503 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0130 %
|
||
|
||
Double Excitation Contribution (+/-): 0.8495 % / 99.1375 %
|
||
|
||
||T1||/||T2|| : 0.0114
|
||
|
||
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 | 40 | | 0.007783 |
|
||
| 3 2 | 1 1 | 25 | | -0.007783 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 2 2 | 97 97 | (-) 10849 | 0.440894 |
|
||
| 7 6 1 1 | 1 1 3 3 | 33 33 | (-) 27915 | -0.751460 |
|
||
| 7 6 1 1 | 2 1 3 3 | 34 33 | (-) 27916 | 0.279491 |
|
||
| 7 6 1 1 | 1 2 3 3 | 33 34 | (-) 28029 | 0.279491 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9568
|
||
|
||
|
||
Printed all single excitations greater than 0.002282
|
||
|
||
|
||
Printed all double excitations greater than 0.199987
|
||
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= 0.876482
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.733528 19.960309
|
||
2 0.746225 20.305824
|
||
3 0.879448 23.930987
|
||
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= 0.879448
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.733527 19.960286
|
||
2 0.746225 20.305802
|
||
3 0.879361 23.928623
|
||
|
||
Converged root to diff. 0.000087 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -108.432648190437689
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.9603 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5645 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3031 % / 1.1324 %
|
||
|
||
||T1||/||T2|| : 8.2864
|
||
|
||
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 | 40 | | 0.697040 |
|
||
| 3 2 | 1 1 | 25 | | 0.697040 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 3392 | 0.004827 |
|
||
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 3503 | -0.004827 |
|
||
| 4 2 2 1 | 3 1 1 2 | 48 16 | (-) 1728 | 0.006173 |
|
||
| 4 2 2 1 | 7 1 1 2 | 52 16 | (-) 1732 | 0.005425 |
|
||
| 1 2 3 1 | 20 1 1 2 | 73 16 | (-) 1753 | -0.007267 |
|
||
| 1 2 3 1 | 21 1 1 2 | 74 16 | (-) 1754 | -0.006230 |
|
||
| 1 2 3 1 | 20 1 1 3 | 73 31 | (-) 3433 | -0.006129 |
|
||
| 7 2 5 1 | 1 1 2 2 | 97 16 | (+) 1777 | 0.005077 |
|
||
| 7 2 5 1 | 1 1 2 2 | 97 16 | (-) 1777 | -0.010511 |
|
||
| 7 2 5 1 | 2 1 2 2 | 98 16 | (-) 1778 | 0.008370 |
|
||
| 7 2 5 1 | 1 1 2 3 | 97 31 | (-) 3457 | -0.016832 |
|
||
| 7 2 5 1 | 2 1 2 3 | 98 31 | (-) 3458 | 0.010774 |
|
||
| 3 1 1 2 | 1 1 2 1 | 16 46 | (-) 5056 | 0.007267 |
|
||
| 3 1 1 2 | 1 1 3 1 | 31 46 | (-) 5071 | 0.006129 |
|
||
| 3 1 1 2 | 1 2 2 1 | 16 47 | (-) 5168 | 0.006230 |
|
||
| 3 1 1 2 | 1 11 2 1 | 16 56 | (-) 6176 | 0.006173 |
|
||
| 3 1 1 2 | 1 15 2 1 | 16 60 | (-) 6624 | 0.005425 |
|
||
| 4 1 2 2 | 3 9 1 1 | 48 54 | (-) 5984 | -0.007899 |
|
||
| 4 1 2 2 | 1 11 1 1 | 46 56 | (+) 6206 | -0.008437 |
|
||
| 4 1 2 2 | 1 11 1 1 | 46 56 | (-) 6206 | -0.007899 |
|
||
| 7 1 5 2 | 1 9 2 1 | 97 54 | (+) 6033 | -0.010703 |
|
||
| 7 1 5 2 | 1 9 2 1 | 97 54 | (-) 6033 | 0.015115 |
|
||
| 7 1 5 2 | 2 9 2 1 | 98 54 | (-) 6034 | -0.006177 |
|
||
| 7 1 5 2 | 1 10 2 1 | 97 55 | (+) 6145 | 0.005505 |
|
||
| 3 6 1 5 | 1 1 2 2 | 16 97 | (+) 10768 | 0.005077 |
|
||
| 3 6 1 5 | 1 1 2 2 | 16 97 | (-) 10768 | 0.010511 |
|
||
| 3 6 1 5 | 1 1 3 2 | 31 97 | (-) 10783 | 0.016832 |
|
||
| 3 6 1 5 | 1 2 2 2 | 16 98 | (-) 10880 | -0.008370 |
|
||
| 3 6 1 5 | 1 2 3 2 | 31 98 | (-) 10895 | -0.010774 |
|
||
| 4 6 2 5 | 1 1 1 2 | 46 97 | (+) 10798 | -0.010703 |
|
||
| 4 6 2 5 | 1 1 1 2 | 46 97 | (-) 10798 | -0.015115 |
|
||
| 4 6 2 5 | 2 1 1 2 | 47 97 | (+) 10799 | 0.005505 |
|
||
| 4 6 2 5 | 1 2 1 2 | 46 98 | (-) 10910 | 0.006177 |
|
||
| 4 1 1 1 | 3 5 1 3 | 3 59 | (+) 16607 | -0.014193 |
|
||
| 4 1 1 1 | 3 5 1 3 | 3 59 | (-) 16607 | 0.021481 |
|
||
| 4 1 1 1 | 4 5 1 3 | 4 59 | (+) 16608 | -0.010451 |
|
||
| 4 1 1 1 | 4 5 1 3 | 4 59 | (-) 16608 | 0.011387 |
|
||
| 4 1 1 1 | 5 5 1 3 | 5 59 | (-) 16609 | 0.005223 |
|
||
| 4 1 1 1 | 7 5 1 3 | 7 59 | (+) 16611 | 0.009533 |
|
||
| 4 1 1 1 | 7 5 1 3 | 7 59 | (-) 16611 | -0.011791 |
|
||
| 4 1 1 1 | 2 6 3 3 | 18 60 | (+) 16692 | 0.013241 |
|
||
| 4 1 1 1 | 2 6 3 3 | 18 60 | (-) 16692 | -0.017862 |
|
||
| 4 1 1 1 | 3 6 3 3 | 19 60 | (+) 16693 | 0.005696 |
|
||
| 4 1 1 1 | 3 6 3 3 | 19 60 | (-) 16693 | -0.007145 |
|
||
| 4 1 1 1 | 4 6 3 3 | 20 60 | (+) 16694 | 0.007601 |
|
||
| 4 1 1 1 | 4 6 3 3 | 20 60 | (-) 16694 | -0.011972 |
|
||
| 4 1 1 1 | 7 6 3 3 | 23 60 | (-) 16697 | 0.006068 |
|
||
| 3 1 2 1 | 6 5 1 3 | 30 59 | (-) 16634 | 0.020044 |
|
||
| 3 1 2 1 | 7 5 1 3 | 31 59 | (-) 16635 | -0.007611 |
|
||
| 3 1 2 1 | 8 5 1 3 | 32 59 | (-) 16636 | -0.009760 |
|
||
| 2 1 3 1 | 10 4 1 3 | 49 58 | (+) 16583 | -0.006685 |
|
||
| 2 1 3 1 | 6 5 1 3 | 45 59 | (-) 16649 | 0.018779 |
|
||
| 2 1 3 1 | 7 5 1 3 | 46 59 | (-) 16650 | -0.005023 |
|
||
| 2 1 3 1 | 8 5 1 3 | 47 59 | (+) 16651 | 0.010501 |
|
||
| 2 1 3 1 | 8 5 1 3 | 47 59 | (-) 16651 | -0.010649 |
|
||
| 4 2 1 2 | 7 14 2 1 | 15 95 | (-) 19139 | 0.018779 |
|
||
| 4 2 1 2 | 8 14 2 1 | 16 95 | (-) 19140 | -0.005023 |
|
||
| 4 2 1 2 | 1 14 3 1 | 17 95 | (-) 19141 | -0.010649 |
|
||
| 4 2 1 2 | 3 15 1 1 | 3 96 | (+) 19197 | 0.013241 |
|
||
| 4 2 1 2 | 3 15 1 1 | 3 96 | (-) 19197 | -0.017862 |
|
||
| 4 2 1 2 | 4 15 1 1 | 4 96 | (+) 19198 | 0.005696 |
|
||
| 4 2 1 2 | 4 15 1 1 | 4 96 | (-) 19198 | -0.007145 |
|
||
| 4 2 1 2 | 5 15 1 1 | 5 96 | (+) 19199 | 0.007601 |
|
||
| 4 2 1 2 | 5 15 1 1 | 5 96 | (-) 19199 | -0.011972 |
|
||
| 4 2 1 2 | 8 15 1 1 | 8 96 | (-) 19202 | 0.006068 |
|
||
| 3 2 2 2 | 10 13 1 1 | 34 94 | (+) 19088 | -0.006685 |
|
||
| 3 2 2 2 | 6 14 1 1 | 30 95 | (-) 19154 | 0.020044 |
|
||
| 3 2 2 2 | 7 14 1 1 | 31 95 | (-) 19155 | -0.007611 |
|
||
| 3 2 2 2 | 8 14 1 1 | 32 95 | (-) 19156 | -0.009760 |
|
||
| 8 2 5 2 | 4 13 1 1 | 58 94 | (+) 19112 | -0.014193 |
|
||
| 8 2 5 2 | 4 13 1 1 | 58 94 | (-) 19112 | 0.021481 |
|
||
| 8 2 5 2 | 5 13 1 1 | 59 94 | (+) 19113 | -0.010451 |
|
||
| 8 2 5 2 | 5 13 1 1 | 59 94 | (-) 19113 | 0.011387 |
|
||
| 8 2 5 2 | 6 13 1 1 | 60 94 | (-) 19114 | -0.005223 |
|
||
| 8 2 5 2 | 8 13 1 1 | 62 94 | (+) 19116 | 0.009533 |
|
||
| 8 2 5 2 | 8 13 1 1 | 62 94 | (-) 19116 | -0.011791 |
|
||
| 8 3 5 3 | 7 3 2 1 | 69 99 | (+) 19473 | -0.010501 |
|
||
| 8 6 2 1 | 1 1 1 3 | 49 33 | (-) 27931 | 0.006383 |
|
||
| 3 6 5 1 | 1 1 2 2 | 100 17 | (-) 26158 | 0.005696 |
|
||
| 3 6 5 1 | 1 2 2 2 | 100 18 | (-) 26272 | -0.004915 |
|
||
| 3 6 5 1 | 1 1 2 3 | 100 33 | (-) 27982 | 0.018090 |
|
||
| 3 6 5 1 | 1 2 2 3 | 100 34 | (-) 28096 | -0.011684 |
|
||
| 7 5 1 2 | 1 9 3 1 | 33 57 | (-) 30651 | -0.006383 |
|
||
| 7 2 1 5 | 1 1 2 2 | 17 100 | (-) 35537 | -0.005696 |
|
||
| 7 2 1 5 | 2 1 2 2 | 18 100 | (-) 35538 | 0.004915 |
|
||
| 7 2 1 5 | 1 1 3 2 | 33 100 | (-) 35553 | -0.018090 |
|
||
| 7 2 1 5 | 2 1 3 2 | 34 100 | (-) 35554 | 0.011684 |
|
||
| 3 2 5 5 | 2 1 2 2 | 101 100 | (-) 35621 | 0.005339 |
|
||
| 3 2 5 5 | 1 2 2 2 | 100 101 | (-) 35734 | -0.005339 |
|
||
| 8 5 1 1 | 6 3 1 3 | 6 59 | (+) 41412 | 0.006828 |
|
||
| 8 5 1 1 | 7 5 2 3 | 15 61 | (-) 41565 | 0.007381 |
|
||
| 7 5 2 1 | 9 2 1 3 | 33 58 | (-) 41367 | -0.005733 |
|
||
| 7 5 2 1 | 7 5 1 3 | 31 61 | (-) 41581 | 0.011881 |
|
||
| 7 5 2 1 | 8 5 1 3 | 32 61 | (-) 41582 | -0.007667 |
|
||
| 6 5 3 1 | 8 3 1 3 | 48 59 | (-) 41454 | 0.005568 |
|
||
| 4 5 5 1 | 1 7 1 3 | 57 63 | (-) 41751 | 0.005042 |
|
||
| 8 6 1 2 | 1 12 3 1 | 17 96 | (-) 44087 | -0.005733 |
|
||
| 8 6 1 2 | 7 15 2 1 | 15 99 | (-) 44301 | 0.007381 |
|
||
| 7 6 2 2 | 8 13 1 1 | 32 97 | (-) 44174 | 0.005568 |
|
||
| 4 6 5 2 | 7 14 2 1 | 71 98 | (+) 44285 | -0.006828 |
|
||
| 4 6 5 2 | 7 14 2 1 | 71 98 | (-) 44285 | 0.011881 |
|
||
| 4 6 5 2 | 8 14 2 1 | 72 98 | (-) 44286 | -0.007667 |
|
||
| 7 7 2 3 | 1 1 1 1 | 25 101 | (-) 44455 | 0.005042 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9913
|
||
|
||
|
||
Printed all single excitations greater than 0.198559
|
||
|
||
|
||
Printed all double excitations greater than 0.004792
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.3058 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4355 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3198 % / 1.2447 %
|
||
|
||
||T1||/||T2|| : 7.9322
|
||
|
||
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 | 40 | | 0.698059 |
|
||
| 3 2 | 1 1 | 25 | | -0.698059 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 2 2 | 16 16 | (-) 1696 | -0.006066 |
|
||
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 3392 | -0.005122 |
|
||
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 3503 | -0.005122 |
|
||
| 4 2 2 1 | 3 1 1 2 | 48 16 | (-) 1728 | -0.006361 |
|
||
| 4 2 2 1 | 7 1 1 2 | 52 16 | (-) 1732 | -0.005560 |
|
||
| 1 2 3 1 | 20 1 1 2 | 73 16 | (-) 1753 | 0.006361 |
|
||
| 1 2 3 1 | 21 1 1 2 | 74 16 | (-) 1754 | 0.005560 |
|
||
| 7 2 5 1 | 1 1 2 2 | 97 16 | (+) 1777 | -0.005583 |
|
||
| 7 2 5 1 | 1 1 2 2 | 97 16 | (-) 1777 | 0.011170 |
|
||
| 7 2 5 1 | 2 1 2 2 | 98 16 | (-) 1778 | -0.008700 |
|
||
| 7 2 5 1 | 1 1 2 3 | 97 31 | (-) 3457 | 0.017967 |
|
||
| 7 2 5 1 | 2 1 2 3 | 98 31 | (-) 3458 | -0.011558 |
|
||
| 3 1 1 2 | 1 1 2 1 | 16 46 | (-) 5056 | 0.006361 |
|
||
| 3 1 1 2 | 1 2 2 1 | 16 47 | (-) 5168 | 0.005560 |
|
||
| 3 1 1 2 | 1 11 2 1 | 16 56 | (-) 6176 | 0.006361 |
|
||
| 3 1 1 2 | 1 15 2 1 | 16 60 | (-) 6624 | 0.005560 |
|
||
| 4 1 2 2 | 1 9 1 1 | 46 54 | (-) 5982 | 0.008272 |
|
||
| 4 1 2 2 | 2 9 1 1 | 47 54 | (-) 5983 | -0.005260 |
|
||
| 4 1 2 2 | 1 10 1 1 | 46 55 | (-) 6094 | -0.005260 |
|
||
| 4 1 2 2 | 3 11 1 1 | 48 56 | (-) 6208 | 0.006080 |
|
||
| 4 1 2 2 | 1 12 1 1 | 46 57 | (+) 6318 | 0.006453 |
|
||
| 1 1 3 2 | 20 1 1 1 | 73 46 | (-) 5113 | -0.006080 |
|
||
| 7 1 5 2 | 1 9 2 1 | 97 54 | (+) 6033 | -0.011774 |
|
||
| 7 1 5 2 | 1 9 2 1 | 97 54 | (-) 6033 | 0.015740 |
|
||
| 7 1 5 2 | 2 9 2 1 | 98 54 | (-) 6034 | -0.006446 |
|
||
| 7 1 5 2 | 1 10 2 1 | 97 55 | (+) 6145 | 0.005561 |
|
||
| 3 6 1 5 | 1 1 2 2 | 16 97 | (+) 10768 | 0.005583 |
|
||
| 3 6 1 5 | 1 1 2 2 | 16 97 | (-) 10768 | 0.011170 |
|
||
| 3 6 1 5 | 1 1 3 2 | 31 97 | (-) 10783 | 0.017967 |
|
||
| 3 6 1 5 | 1 2 2 2 | 16 98 | (-) 10880 | -0.008700 |
|
||
| 3 6 1 5 | 1 2 3 2 | 31 98 | (-) 10895 | -0.011558 |
|
||
| 4 6 2 5 | 1 1 1 2 | 46 97 | (+) 10798 | 0.011774 |
|
||
| 4 6 2 5 | 1 1 1 2 | 46 97 | (-) 10798 | 0.015740 |
|
||
| 4 6 2 5 | 2 1 1 2 | 47 97 | (+) 10799 | -0.005561 |
|
||
| 4 6 2 5 | 1 2 1 2 | 46 98 | (-) 10910 | -0.006446 |
|
||
| 4 1 1 1 | 8 13 3 2 | 24 40 | (-) 15298 | 0.005255 |
|
||
| 4 1 1 1 | 3 5 1 3 | 3 59 | (+) 16607 | 0.014237 |
|
||
| 4 1 1 1 | 3 5 1 3 | 3 59 | (-) 16607 | -0.021773 |
|
||
| 4 1 1 1 | 4 5 1 3 | 4 59 | (+) 16608 | 0.010278 |
|
||
| 4 1 1 1 | 4 5 1 3 | 4 59 | (-) 16608 | -0.011349 |
|
||
| 4 1 1 1 | 5 5 1 3 | 5 59 | (-) 16609 | -0.005255 |
|
||
| 4 1 1 1 | 7 5 1 3 | 7 59 | (+) 16611 | -0.009527 |
|
||
| 4 1 1 1 | 7 5 1 3 | 7 59 | (-) 16611 | 0.011794 |
|
||
| 4 1 1 1 | 2 6 3 3 | 18 60 | (+) 16692 | -0.013195 |
|
||
| 4 1 1 1 | 2 6 3 3 | 18 60 | (-) 16692 | 0.017963 |
|
||
| 4 1 1 1 | 3 6 3 3 | 19 60 | (+) 16693 | -0.005670 |
|
||
| 4 1 1 1 | 3 6 3 3 | 19 60 | (-) 16693 | 0.007153 |
|
||
| 4 1 1 1 | 4 6 3 3 | 20 60 | (+) 16694 | -0.007563 |
|
||
| 4 1 1 1 | 4 6 3 3 | 20 60 | (-) 16694 | 0.012048 |
|
||
| 4 1 1 1 | 7 6 3 3 | 23 60 | (-) 16697 | -0.006113 |
|
||
| 3 1 2 1 | 15 13 1 2 | 39 40 | (-) 15313 | -0.005255 |
|
||
| 3 1 2 1 | 6 5 1 3 | 30 59 | (-) 16634 | -0.022373 |
|
||
| 3 1 2 1 | 7 5 1 3 | 31 59 | (-) 16635 | 0.007765 |
|
||
| 3 1 2 1 | 8 5 1 3 | 32 59 | (-) 16636 | 0.009999 |
|
||
| 2 1 3 1 | 10 4 1 3 | 49 58 | (+) 16583 | 0.006803 |
|
||
| 2 1 3 1 | 6 5 1 3 | 45 59 | (-) 16649 | -0.020340 |
|
||
| 2 1 3 1 | 8 5 1 3 | 47 59 | (+) 16651 | -0.011880 |
|
||
| 2 1 3 1 | 8 5 1 3 | 47 59 | (-) 16651 | 0.010705 |
|
||
| 4 2 1 2 | 7 14 2 1 | 15 95 | (-) 19139 | 0.020340 |
|
||
| 4 2 1 2 | 1 14 3 1 | 17 95 | (-) 19141 | -0.010705 |
|
||
| 4 2 1 2 | 3 15 1 1 | 3 96 | (+) 19197 | 0.013195 |
|
||
| 4 2 1 2 | 3 15 1 1 | 3 96 | (-) 19197 | -0.017963 |
|
||
| 4 2 1 2 | 4 15 1 1 | 4 96 | (+) 19198 | 0.005670 |
|
||
| 4 2 1 2 | 4 15 1 1 | 4 96 | (-) 19198 | -0.007153 |
|
||
| 4 2 1 2 | 5 15 1 1 | 5 96 | (+) 19199 | 0.007563 |
|
||
| 4 2 1 2 | 5 15 1 1 | 5 96 | (-) 19199 | -0.012048 |
|
||
| 4 2 1 2 | 8 15 1 1 | 8 96 | (-) 19202 | 0.006113 |
|
||
| 3 2 2 2 | 10 13 1 1 | 34 94 | (+) 19088 | -0.006803 |
|
||
| 3 2 2 2 | 6 14 1 1 | 30 95 | (-) 19154 | 0.022373 |
|
||
| 3 2 2 2 | 7 14 1 1 | 31 95 | (-) 19155 | -0.007765 |
|
||
| 3 2 2 2 | 8 14 1 1 | 32 95 | (-) 19156 | -0.009999 |
|
||
| 8 2 5 2 | 4 13 1 1 | 58 94 | (+) 19112 | -0.014237 |
|
||
| 8 2 5 2 | 4 13 1 1 | 58 94 | (-) 19112 | 0.021773 |
|
||
| 8 2 5 2 | 5 13 1 1 | 59 94 | (+) 19113 | -0.010278 |
|
||
| 8 2 5 2 | 5 13 1 1 | 59 94 | (-) 19113 | 0.011349 |
|
||
| 8 2 5 2 | 6 13 1 1 | 60 94 | (-) 19114 | -0.005255 |
|
||
| 8 2 5 2 | 8 13 1 1 | 62 94 | (+) 19116 | 0.009527 |
|
||
| 8 2 5 2 | 8 13 1 1 | 62 94 | (-) 19116 | -0.011794 |
|
||
| 8 3 5 3 | 7 3 2 1 | 69 99 | (+) 19473 | -0.011880 |
|
||
| 8 6 2 1 | 1 1 1 3 | 49 33 | (-) 27931 | -0.006436 |
|
||
| 3 6 5 1 | 1 1 2 2 | 100 17 | (-) 26158 | 0.005587 |
|
||
| 3 6 5 1 | 1 1 2 3 | 100 33 | (-) 27982 | 0.018435 |
|
||
| 3 6 5 1 | 1 2 2 3 | 100 34 | (-) 28096 | -0.012175 |
|
||
| 7 5 1 2 | 1 9 3 1 | 33 57 | (-) 30651 | -0.006436 |
|
||
| 7 2 1 5 | 1 1 2 2 | 17 100 | (-) 35537 | 0.005587 |
|
||
| 7 2 1 5 | 1 1 3 2 | 33 100 | (-) 35553 | 0.018435 |
|
||
| 7 2 1 5 | 2 1 3 2 | 34 100 | (-) 35554 | -0.012175 |
|
||
| 3 2 5 5 | 2 1 2 2 | 101 100 | (-) 35621 | -0.005388 |
|
||
| 3 2 5 5 | 1 2 2 2 | 100 101 | (-) 35734 | -0.005388 |
|
||
| 8 5 1 1 | 6 3 1 3 | 6 59 | (+) 41412 | -0.007959 |
|
||
| 8 5 1 1 | 6 3 1 3 | 6 59 | (-) 41412 | -0.006220 |
|
||
| 8 5 1 1 | 7 5 2 3 | 15 61 | (-) 41565 | -0.007022 |
|
||
| 7 5 2 1 | 9 2 1 3 | 33 58 | (-) 41367 | 0.005252 |
|
||
| 7 5 2 1 | 7 5 1 3 | 31 61 | (-) 41581 | -0.013192 |
|
||
| 7 5 2 1 | 8 5 1 3 | 32 61 | (-) 41582 | 0.009627 |
|
||
| 4 5 5 1 | 1 7 1 3 | 57 63 | (-) 41751 | -0.005752 |
|
||
| 8 6 1 2 | 1 12 3 1 | 17 96 | (-) 44087 | -0.005252 |
|
||
| 8 6 1 2 | 7 15 2 1 | 15 99 | (-) 44301 | 0.007022 |
|
||
| 6 6 3 2 | 6 12 1 1 | 46 96 | (-) 44116 | 0.006220 |
|
||
| 4 6 5 2 | 7 14 2 1 | 71 98 | (+) 44285 | -0.007959 |
|
||
| 4 6 5 2 | 7 14 2 1 | 71 98 | (-) 44285 | 0.013192 |
|
||
| 4 6 5 2 | 8 14 2 1 | 72 98 | (-) 44286 | -0.009627 |
|
||
| 7 7 2 3 | 1 1 1 1 | 25 101 | (-) 44455 | 0.005752 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9932
|
||
|
||
|
||
Printed all single excitations greater than 0.198429
|
||
|
||
|
||
Printed all double excitations greater than 0.005003
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.9286 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0119 %
|
||
|
||
Double Excitation Contribution (+/-): 0.8479 % / 99.1402 %
|
||
|
||
||T1||/||T2|| : 0.0109
|
||
|
||
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 | 40 | | 0.007417 |
|
||
| 3 2 | 1 1 | 25 | | -0.007417 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 2 2 | 97 97 | (-) 10849 | 0.442919 |
|
||
| 7 6 1 1 | 1 1 3 3 | 33 33 | (-) 27915 | -0.749723 |
|
||
| 7 6 1 1 | 2 1 3 3 | 34 33 | (-) 27916 | 0.279659 |
|
||
| 7 6 1 1 | 1 2 3 3 | 33 34 | (-) 28029 | 0.279659 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9564
|
||
|
||
|
||
Printed all single excitations greater than 0.002181
|
||
|
||
|
||
Printed all double excitations greater than 0.199988
|
||
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= 0.746225
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.733820 19.968246
|
||
2 0.746542 20.314435
|
||
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= 0.746542
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.733819 19.968243
|
||
2 0.746542 20.314432
|
||
|
||
Converged root to diff. 0.000000 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -108.565467271631945
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.9682 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5811 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2996 % / 1.1193 %
|
||
|
||
||T1||/||T2|| : 8.3353
|
||
|
||
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 | 40 | | 0.697093 |
|
||
| 3 2 | 1 1 | 25 | | 0.697093 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 3392 | 0.004818 |
|
||
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 3503 | -0.004818 |
|
||
| 4 2 2 1 | 3 1 1 2 | 48 16 | (-) 1728 | 0.006156 |
|
||
| 4 2 2 1 | 7 1 1 2 | 52 16 | (-) 1732 | 0.005423 |
|
||
| 1 2 3 1 | 20 1 1 2 | 73 16 | (-) 1753 | -0.007249 |
|
||
| 1 2 3 1 | 21 1 1 2 | 74 16 | (-) 1754 | -0.006226 |
|
||
| 1 2 3 1 | 20 1 1 3 | 73 31 | (-) 3433 | -0.006109 |
|
||
| 7 2 5 1 | 1 1 2 2 | 97 16 | (+) 1777 | 0.005059 |
|
||
| 7 2 5 1 | 1 1 2 2 | 97 16 | (-) 1777 | -0.010482 |
|
||
| 7 2 5 1 | 2 1 2 2 | 98 16 | (-) 1778 | 0.008353 |
|
||
| 7 2 5 1 | 1 1 2 3 | 97 31 | (-) 3457 | -0.016643 |
|
||
| 7 2 5 1 | 2 1 2 3 | 98 31 | (-) 3458 | 0.010687 |
|
||
| 3 1 1 2 | 1 1 2 1 | 16 46 | (-) 5056 | 0.007249 |
|
||
| 3 1 1 2 | 1 1 3 1 | 31 46 | (-) 5071 | 0.006109 |
|
||
| 3 1 1 2 | 1 2 2 1 | 16 47 | (-) 5168 | 0.006226 |
|
||
| 3 1 1 2 | 1 11 2 1 | 16 56 | (-) 6176 | 0.006156 |
|
||
| 3 1 1 2 | 1 15 2 1 | 16 60 | (-) 6624 | 0.005423 |
|
||
| 4 1 2 2 | 3 9 1 1 | 48 54 | (-) 5984 | -0.007864 |
|
||
| 4 1 2 2 | 1 11 1 1 | 46 56 | (+) 6206 | -0.008394 |
|
||
| 4 1 2 2 | 1 11 1 1 | 46 56 | (-) 6206 | -0.007864 |
|
||
| 7 1 5 2 | 1 9 2 1 | 97 54 | (+) 6033 | -0.010582 |
|
||
| 7 1 5 2 | 1 9 2 1 | 97 54 | (-) 6033 | 0.014979 |
|
||
| 7 1 5 2 | 2 9 2 1 | 98 54 | (-) 6034 | -0.006130 |
|
||
| 7 1 5 2 | 1 10 2 1 | 97 55 | (+) 6145 | 0.005451 |
|
||
| 3 6 1 5 | 1 1 2 2 | 16 97 | (+) 10768 | 0.005059 |
|
||
| 3 6 1 5 | 1 1 2 2 | 16 97 | (-) 10768 | 0.010482 |
|
||
| 3 6 1 5 | 1 1 3 2 | 31 97 | (-) 10783 | 0.016643 |
|
||
| 3 6 1 5 | 1 2 2 2 | 16 98 | (-) 10880 | -0.008353 |
|
||
| 3 6 1 5 | 1 2 3 2 | 31 98 | (-) 10895 | -0.010687 |
|
||
| 4 6 2 5 | 1 1 1 2 | 46 97 | (+) 10798 | -0.010582 |
|
||
| 4 6 2 5 | 1 1 1 2 | 46 97 | (-) 10798 | -0.014979 |
|
||
| 4 6 2 5 | 2 1 1 2 | 47 97 | (+) 10799 | 0.005451 |
|
||
| 4 6 2 5 | 1 2 1 2 | 46 98 | (-) 10910 | 0.006130 |
|
||
| 4 1 1 1 | 3 5 1 3 | 3 59 | (+) 16607 | -0.014051 |
|
||
| 4 1 1 1 | 3 5 1 3 | 3 59 | (-) 16607 | 0.021290 |
|
||
| 4 1 1 1 | 4 5 1 3 | 4 59 | (+) 16608 | -0.010345 |
|
||
| 4 1 1 1 | 4 5 1 3 | 4 59 | (-) 16608 | 0.011288 |
|
||
| 4 1 1 1 | 5 5 1 3 | 5 59 | (-) 16609 | 0.005201 |
|
||
| 4 1 1 1 | 7 5 1 3 | 7 59 | (+) 16611 | 0.009506 |
|
||
| 4 1 1 1 | 7 5 1 3 | 7 59 | (-) 16611 | -0.011761 |
|
||
| 4 1 1 1 | 2 6 3 3 | 18 60 | (+) 16692 | 0.013113 |
|
||
| 4 1 1 1 | 2 6 3 3 | 18 60 | (-) 16692 | -0.017727 |
|
||
| 4 1 1 1 | 3 6 3 3 | 19 60 | (+) 16693 | 0.005665 |
|
||
| 4 1 1 1 | 3 6 3 3 | 19 60 | (-) 16693 | -0.007118 |
|
||
| 4 1 1 1 | 4 6 3 3 | 20 60 | (+) 16694 | 0.007571 |
|
||
| 4 1 1 1 | 4 6 3 3 | 20 60 | (-) 16694 | -0.011933 |
|
||
| 4 1 1 1 | 7 6 3 3 | 23 60 | (-) 16697 | 0.006058 |
|
||
| 3 1 2 1 | 6 5 1 3 | 30 59 | (-) 16634 | 0.019883 |
|
||
| 3 1 2 1 | 7 5 1 3 | 31 59 | (-) 16635 | -0.007596 |
|
||
| 3 1 2 1 | 8 5 1 3 | 32 59 | (-) 16636 | -0.009730 |
|
||
| 2 1 3 1 | 10 4 1 3 | 49 58 | (+) 16583 | -0.006676 |
|
||
| 2 1 3 1 | 6 5 1 3 | 45 59 | (-) 16649 | 0.018626 |
|
||
| 2 1 3 1 | 7 5 1 3 | 46 59 | (-) 16650 | -0.005013 |
|
||
| 2 1 3 1 | 8 5 1 3 | 47 59 | (+) 16651 | 0.010465 |
|
||
| 2 1 3 1 | 8 5 1 3 | 47 59 | (-) 16651 | -0.010616 |
|
||
| 4 2 1 2 | 7 14 2 1 | 15 95 | (-) 19139 | 0.018626 |
|
||
| 4 2 1 2 | 8 14 2 1 | 16 95 | (-) 19140 | -0.005013 |
|
||
| 4 2 1 2 | 1 14 3 1 | 17 95 | (-) 19141 | -0.010616 |
|
||
| 4 2 1 2 | 3 15 1 1 | 3 96 | (+) 19197 | 0.013113 |
|
||
| 4 2 1 2 | 3 15 1 1 | 3 96 | (-) 19197 | -0.017727 |
|
||
| 4 2 1 2 | 4 15 1 1 | 4 96 | (+) 19198 | 0.005665 |
|
||
| 4 2 1 2 | 4 15 1 1 | 4 96 | (-) 19198 | -0.007118 |
|
||
| 4 2 1 2 | 5 15 1 1 | 5 96 | (+) 19199 | 0.007571 |
|
||
| 4 2 1 2 | 5 15 1 1 | 5 96 | (-) 19199 | -0.011933 |
|
||
| 4 2 1 2 | 8 15 1 1 | 8 96 | (-) 19202 | 0.006058 |
|
||
| 3 2 2 2 | 10 13 1 1 | 34 94 | (+) 19088 | -0.006676 |
|
||
| 3 2 2 2 | 6 14 1 1 | 30 95 | (-) 19154 | 0.019883 |
|
||
| 3 2 2 2 | 7 14 1 1 | 31 95 | (-) 19155 | -0.007596 |
|
||
| 3 2 2 2 | 8 14 1 1 | 32 95 | (-) 19156 | -0.009730 |
|
||
| 8 2 5 2 | 4 13 1 1 | 58 94 | (+) 19112 | -0.014051 |
|
||
| 8 2 5 2 | 4 13 1 1 | 58 94 | (-) 19112 | 0.021290 |
|
||
| 8 2 5 2 | 5 13 1 1 | 59 94 | (+) 19113 | -0.010345 |
|
||
| 8 2 5 2 | 5 13 1 1 | 59 94 | (-) 19113 | 0.011288 |
|
||
| 8 2 5 2 | 6 13 1 1 | 60 94 | (-) 19114 | -0.005201 |
|
||
| 8 2 5 2 | 8 13 1 1 | 62 94 | (+) 19116 | 0.009506 |
|
||
| 8 2 5 2 | 8 13 1 1 | 62 94 | (-) 19116 | -0.011761 |
|
||
| 8 3 5 3 | 7 3 2 1 | 69 99 | (+) 19473 | -0.010465 |
|
||
| 8 6 2 1 | 1 1 1 3 | 49 33 | (-) 27931 | 0.006336 |
|
||
| 3 6 5 1 | 1 1 2 2 | 100 17 | (-) 26158 | 0.005685 |
|
||
| 3 6 5 1 | 1 2 2 2 | 100 18 | (-) 26272 | -0.004905 |
|
||
| 3 6 5 1 | 1 1 2 3 | 100 33 | (-) 27982 | 0.017890 |
|
||
| 3 6 5 1 | 1 2 2 3 | 100 34 | (-) 28096 | -0.011589 |
|
||
| 7 5 1 2 | 1 9 3 1 | 33 57 | (-) 30651 | -0.006336 |
|
||
| 7 2 1 5 | 1 1 2 2 | 17 100 | (-) 35537 | -0.005685 |
|
||
| 7 2 1 5 | 2 1 2 2 | 18 100 | (-) 35538 | 0.004905 |
|
||
| 7 2 1 5 | 1 1 3 2 | 33 100 | (-) 35553 | -0.017890 |
|
||
| 7 2 1 5 | 2 1 3 2 | 34 100 | (-) 35554 | 0.011589 |
|
||
| 3 2 5 5 | 2 1 2 2 | 101 100 | (-) 35621 | 0.005331 |
|
||
| 3 2 5 5 | 1 2 2 2 | 100 101 | (-) 35734 | -0.005331 |
|
||
| 8 5 1 1 | 6 3 1 3 | 6 59 | (+) 41412 | 0.006792 |
|
||
| 8 5 1 1 | 7 5 2 3 | 15 61 | (-) 41565 | 0.007362 |
|
||
| 8 5 1 1 | 8 5 2 3 | 16 61 | (-) 41566 | -0.004777 |
|
||
| 7 5 2 1 | 9 2 1 3 | 33 58 | (-) 41367 | -0.005679 |
|
||
| 7 5 2 1 | 7 5 1 3 | 31 61 | (-) 41581 | 0.011823 |
|
||
| 7 5 2 1 | 8 5 1 3 | 32 61 | (-) 41582 | -0.007647 |
|
||
| 6 5 3 1 | 8 3 1 3 | 48 59 | (-) 41454 | 0.005513 |
|
||
| 4 5 5 1 | 1 7 1 3 | 57 63 | (-) 41751 | 0.005031 |
|
||
| 8 6 1 2 | 1 12 3 1 | 17 96 | (-) 44087 | -0.005679 |
|
||
| 8 6 1 2 | 7 15 2 1 | 15 99 | (-) 44301 | 0.007362 |
|
||
| 8 6 1 2 | 8 15 2 1 | 16 99 | (-) 44302 | -0.004777 |
|
||
| 7 6 2 2 | 8 13 1 1 | 32 97 | (-) 44174 | 0.005513 |
|
||
| 4 6 5 2 | 7 14 2 1 | 71 98 | (+) 44285 | -0.006792 |
|
||
| 4 6 5 2 | 7 14 2 1 | 71 98 | (-) 44285 | 0.011823 |
|
||
| 4 6 5 2 | 8 14 2 1 | 72 98 | (-) 44286 | -0.007647 |
|
||
| 7 7 2 3 | 1 1 1 1 | 25 101 | (-) 44455 | 0.005031 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9913
|
||
|
||
|
||
Printed all single excitations greater than 0.198576
|
||
|
||
|
||
Printed all double excitations greater than 0.004765
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.3144 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4542 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3160 % / 1.2298 %
|
||
|
||
||T1||/||T2|| : 7.9808
|
||
|
||
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 | 40 | | 0.698124 |
|
||
| 3 2 | 1 1 | 25 | | -0.698124 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 2 2 | 16 16 | (-) 1696 | -0.006057 |
|
||
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 3392 | -0.005108 |
|
||
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 3503 | -0.005108 |
|
||
| 4 2 2 1 | 3 1 1 2 | 48 16 | (-) 1728 | -0.006344 |
|
||
| 4 2 2 1 | 7 1 1 2 | 52 16 | (-) 1732 | -0.005559 |
|
||
| 1 2 3 1 | 20 1 1 2 | 73 16 | (-) 1753 | 0.006344 |
|
||
| 1 2 3 1 | 21 1 1 2 | 74 16 | (-) 1754 | 0.005559 |
|
||
| 7 2 5 1 | 1 1 2 2 | 97 16 | (+) 1777 | -0.005562 |
|
||
| 7 2 5 1 | 1 1 2 2 | 97 16 | (-) 1777 | 0.011141 |
|
||
| 7 2 5 1 | 2 1 2 2 | 98 16 | (-) 1778 | -0.008684 |
|
||
| 7 2 5 1 | 1 1 2 3 | 97 31 | (-) 3457 | 0.017748 |
|
||
| 7 2 5 1 | 2 1 2 3 | 98 31 | (-) 3458 | -0.011457 |
|
||
| 3 1 1 2 | 1 1 2 1 | 16 46 | (-) 5056 | 0.006344 |
|
||
| 3 1 1 2 | 1 2 2 1 | 16 47 | (-) 5168 | 0.005559 |
|
||
| 3 1 1 2 | 1 11 2 1 | 16 56 | (-) 6176 | 0.006344 |
|
||
| 3 1 1 2 | 1 15 2 1 | 16 60 | (-) 6624 | 0.005559 |
|
||
| 4 1 2 2 | 1 9 1 1 | 46 54 | (-) 5982 | 0.008200 |
|
||
| 4 1 2 2 | 2 9 1 1 | 47 54 | (-) 5983 | -0.005220 |
|
||
| 4 1 2 2 | 1 10 1 1 | 46 55 | (-) 6094 | -0.005220 |
|
||
| 4 1 2 2 | 3 11 1 1 | 48 56 | (-) 6208 | 0.006069 |
|
||
| 4 1 2 2 | 1 12 1 1 | 46 57 | (+) 6318 | 0.006431 |
|
||
| 1 1 3 2 | 20 1 1 1 | 73 46 | (-) 5113 | -0.006069 |
|
||
| 7 1 5 2 | 1 9 2 1 | 97 54 | (+) 6033 | -0.011637 |
|
||
| 7 1 5 2 | 1 9 2 1 | 97 54 | (-) 6033 | 0.015573 |
|
||
| 7 1 5 2 | 2 9 2 1 | 98 54 | (-) 6034 | -0.006387 |
|
||
| 7 1 5 2 | 1 10 2 1 | 97 55 | (+) 6145 | 0.005500 |
|
||
| 3 6 1 5 | 1 1 2 2 | 16 97 | (+) 10768 | 0.005562 |
|
||
| 3 6 1 5 | 1 1 2 2 | 16 97 | (-) 10768 | 0.011141 |
|
||
| 3 6 1 5 | 1 1 3 2 | 31 97 | (-) 10783 | 0.017748 |
|
||
| 3 6 1 5 | 1 2 2 2 | 16 98 | (-) 10880 | -0.008684 |
|
||
| 3 6 1 5 | 1 2 3 2 | 31 98 | (-) 10895 | -0.011457 |
|
||
| 4 6 2 5 | 1 1 1 2 | 46 97 | (+) 10798 | 0.011637 |
|
||
| 4 6 2 5 | 1 1 1 2 | 46 97 | (-) 10798 | 0.015573 |
|
||
| 4 6 2 5 | 2 1 1 2 | 47 97 | (+) 10799 | -0.005500 |
|
||
| 4 6 2 5 | 1 2 1 2 | 46 98 | (-) 10910 | -0.006387 |
|
||
| 4 1 1 1 | 8 13 3 2 | 24 40 | (-) 15298 | 0.005230 |
|
||
| 4 1 1 1 | 3 5 1 3 | 3 59 | (+) 16607 | 0.014087 |
|
||
| 4 1 1 1 | 3 5 1 3 | 3 59 | (-) 16607 | -0.021578 |
|
||
| 4 1 1 1 | 4 5 1 3 | 4 59 | (+) 16608 | 0.010168 |
|
||
| 4 1 1 1 | 4 5 1 3 | 4 59 | (-) 16608 | -0.011246 |
|
||
| 4 1 1 1 | 5 5 1 3 | 5 59 | (-) 16609 | -0.005230 |
|
||
| 4 1 1 1 | 7 5 1 3 | 7 59 | (+) 16611 | -0.009497 |
|
||
| 4 1 1 1 | 7 5 1 3 | 7 59 | (-) 16611 | 0.011762 |
|
||
| 4 1 1 1 | 2 6 3 3 | 18 60 | (+) 16692 | -0.013063 |
|
||
| 4 1 1 1 | 2 6 3 3 | 18 60 | (-) 16692 | 0.017826 |
|
||
| 4 1 1 1 | 3 6 3 3 | 19 60 | (+) 16693 | -0.005639 |
|
||
| 4 1 1 1 | 3 6 3 3 | 19 60 | (-) 16693 | 0.007128 |
|
||
| 4 1 1 1 | 4 6 3 3 | 20 60 | (+) 16694 | -0.007531 |
|
||
| 4 1 1 1 | 4 6 3 3 | 20 60 | (-) 16694 | 0.012009 |
|
||
| 4 1 1 1 | 7 6 3 3 | 23 60 | (-) 16697 | -0.006103 |
|
||
| 3 1 2 1 | 15 13 1 2 | 39 40 | (-) 15313 | -0.005230 |
|
||
| 3 1 2 1 | 6 5 1 3 | 30 59 | (-) 16634 | -0.022208 |
|
||
| 3 1 2 1 | 7 5 1 3 | 31 59 | (-) 16635 | 0.007749 |
|
||
| 3 1 2 1 | 8 5 1 3 | 32 59 | (-) 16636 | 0.009968 |
|
||
| 2 1 3 1 | 10 4 1 3 | 49 58 | (+) 16583 | 0.006794 |
|
||
| 2 1 3 1 | 6 5 1 3 | 45 59 | (-) 16649 | -0.020186 |
|
||
| 2 1 3 1 | 8 5 1 3 | 47 59 | (+) 16651 | -0.011841 |
|
||
| 2 1 3 1 | 8 5 1 3 | 47 59 | (-) 16651 | 0.010673 |
|
||
| 4 2 1 2 | 7 14 2 1 | 15 95 | (-) 19139 | 0.020186 |
|
||
| 4 2 1 2 | 1 14 3 1 | 17 95 | (-) 19141 | -0.010673 |
|
||
| 4 2 1 2 | 3 15 1 1 | 3 96 | (+) 19197 | 0.013063 |
|
||
| 4 2 1 2 | 3 15 1 1 | 3 96 | (-) 19197 | -0.017826 |
|
||
| 4 2 1 2 | 4 15 1 1 | 4 96 | (+) 19198 | 0.005639 |
|
||
| 4 2 1 2 | 4 15 1 1 | 4 96 | (-) 19198 | -0.007128 |
|
||
| 4 2 1 2 | 5 15 1 1 | 5 96 | (+) 19199 | 0.007531 |
|
||
| 4 2 1 2 | 5 15 1 1 | 5 96 | (-) 19199 | -0.012009 |
|
||
| 4 2 1 2 | 8 15 1 1 | 8 96 | (-) 19202 | 0.006103 |
|
||
| 3 2 2 2 | 10 13 1 1 | 34 94 | (+) 19088 | -0.006794 |
|
||
| 3 2 2 2 | 6 14 1 1 | 30 95 | (-) 19154 | 0.022208 |
|
||
| 3 2 2 2 | 7 14 1 1 | 31 95 | (-) 19155 | -0.007749 |
|
||
| 3 2 2 2 | 8 14 1 1 | 32 95 | (-) 19156 | -0.009968 |
|
||
| 8 2 5 2 | 4 13 1 1 | 58 94 | (+) 19112 | -0.014087 |
|
||
| 8 2 5 2 | 4 13 1 1 | 58 94 | (-) 19112 | 0.021578 |
|
||
| 8 2 5 2 | 5 13 1 1 | 59 94 | (+) 19113 | -0.010168 |
|
||
| 8 2 5 2 | 5 13 1 1 | 59 94 | (-) 19113 | 0.011246 |
|
||
| 8 2 5 2 | 6 13 1 1 | 60 94 | (-) 19114 | -0.005230 |
|
||
| 8 2 5 2 | 8 13 1 1 | 62 94 | (+) 19116 | 0.009497 |
|
||
| 8 2 5 2 | 8 13 1 1 | 62 94 | (-) 19116 | -0.011762 |
|
||
| 8 3 5 3 | 7 3 2 1 | 69 99 | (+) 19473 | -0.011841 |
|
||
| 8 6 2 1 | 1 1 1 3 | 49 33 | (-) 27931 | -0.006378 |
|
||
| 3 6 5 1 | 1 1 2 2 | 100 17 | (-) 26158 | 0.005577 |
|
||
| 3 6 5 1 | 1 1 2 3 | 100 33 | (-) 27982 | 0.018201 |
|
||
| 3 6 5 1 | 1 2 2 3 | 100 34 | (-) 28096 | -0.012058 |
|
||
| 7 5 1 2 | 1 9 3 1 | 33 57 | (-) 30651 | -0.006378 |
|
||
| 7 2 1 5 | 1 1 2 2 | 17 100 | (-) 35537 | 0.005577 |
|
||
| 7 2 1 5 | 1 1 3 2 | 33 100 | (-) 35553 | 0.018201 |
|
||
| 7 2 1 5 | 2 1 3 2 | 34 100 | (-) 35554 | -0.012058 |
|
||
| 3 2 5 5 | 2 1 2 2 | 101 100 | (-) 35621 | -0.005375 |
|
||
| 3 2 5 5 | 1 2 2 2 | 100 101 | (-) 35734 | -0.005375 |
|
||
| 8 5 1 1 | 6 3 1 3 | 6 59 | (+) 41412 | -0.007919 |
|
||
| 8 5 1 1 | 6 3 1 3 | 6 59 | (-) 41412 | -0.006187 |
|
||
| 8 5 1 1 | 7 5 2 3 | 15 61 | (-) 41565 | -0.007006 |
|
||
| 7 5 2 1 | 9 2 1 3 | 33 58 | (-) 41367 | 0.005201 |
|
||
| 7 5 2 1 | 7 5 1 3 | 31 61 | (-) 41581 | -0.013130 |
|
||
| 7 5 2 1 | 8 5 1 3 | 32 61 | (-) 41582 | 0.009603 |
|
||
| 4 5 5 1 | 1 7 1 3 | 57 63 | (-) 41751 | -0.005738 |
|
||
| 8 6 1 2 | 1 12 3 1 | 17 96 | (-) 44087 | -0.005201 |
|
||
| 8 6 1 2 | 7 15 2 1 | 15 99 | (-) 44301 | 0.007006 |
|
||
| 6 6 3 2 | 6 12 1 1 | 46 96 | (-) 44116 | 0.006187 |
|
||
| 4 6 5 2 | 7 14 2 1 | 71 98 | (+) 44285 | -0.007919 |
|
||
| 4 6 5 2 | 7 14 2 1 | 71 98 | (-) 44285 | 0.013130 |
|
||
| 4 6 5 2 | 8 14 2 1 | 72 98 | (-) 44286 | -0.009603 |
|
||
| 7 7 2 3 | 1 1 1 1 | 25 101 | (-) 44455 | 0.005738 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9932
|
||
|
||
|
||
Printed all single excitations greater than 0.198448
|
||
|
||
|
||
Printed all double excitations greater than 0.004973
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.733819
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.733845 19.968932
|
||
|
||
Converged root to diff. -0.000025 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -108.578164165187331
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.9689 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5823 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2993 % / 1.1184 %
|
||
|
||
||T1||/||T2|| : 8.3390
|
||
|
||
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 | 40 | | 0.697098 |
|
||
| 3 2 | 1 1 | 25 | | 0.697098 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 3392 | 0.004819 |
|
||
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 3503 | -0.004819 |
|
||
| 4 2 2 1 | 3 1 1 2 | 48 16 | (-) 1728 | 0.006154 |
|
||
| 4 2 2 1 | 7 1 1 2 | 52 16 | (-) 1732 | 0.005423 |
|
||
| 1 2 3 1 | 20 1 1 2 | 73 16 | (-) 1753 | -0.007246 |
|
||
| 1 2 3 1 | 21 1 1 2 | 74 16 | (-) 1754 | -0.006226 |
|
||
| 1 2 3 1 | 20 1 1 3 | 73 31 | (-) 3433 | -0.006106 |
|
||
| 7 2 5 1 | 1 1 2 2 | 97 16 | (+) 1777 | 0.005057 |
|
||
| 7 2 5 1 | 1 1 2 2 | 97 16 | (-) 1777 | -0.010478 |
|
||
| 7 2 5 1 | 2 1 2 2 | 98 16 | (-) 1778 | 0.008352 |
|
||
| 7 2 5 1 | 1 1 2 3 | 97 31 | (-) 3457 | -0.016633 |
|
||
| 7 2 5 1 | 2 1 2 3 | 98 31 | (-) 3458 | 0.010684 |
|
||
| 3 1 1 2 | 1 1 2 1 | 16 46 | (-) 5056 | 0.007246 |
|
||
| 3 1 1 2 | 1 1 3 1 | 31 46 | (-) 5071 | 0.006106 |
|
||
| 3 1 1 2 | 1 2 2 1 | 16 47 | (-) 5168 | 0.006226 |
|
||
| 3 1 1 2 | 1 11 2 1 | 16 56 | (-) 6176 | 0.006154 |
|
||
| 3 1 1 2 | 1 15 2 1 | 16 60 | (-) 6624 | 0.005423 |
|
||
| 4 1 2 2 | 3 9 1 1 | 48 54 | (-) 5984 | -0.007860 |
|
||
| 4 1 2 2 | 1 11 1 1 | 46 56 | (+) 6206 | -0.008389 |
|
||
| 4 1 2 2 | 1 11 1 1 | 46 56 | (-) 6206 | -0.007860 |
|
||
| 7 1 5 2 | 1 9 2 1 | 97 54 | (+) 6033 | -0.010575 |
|
||
| 7 1 5 2 | 1 9 2 1 | 97 54 | (-) 6033 | 0.014969 |
|
||
| 7 1 5 2 | 2 9 2 1 | 98 54 | (-) 6034 | -0.006128 |
|
||
| 7 1 5 2 | 1 10 2 1 | 97 55 | (+) 6145 | 0.005447 |
|
||
| 3 6 1 5 | 1 1 2 2 | 16 97 | (+) 10768 | 0.005057 |
|
||
| 3 6 1 5 | 1 1 2 2 | 16 97 | (-) 10768 | 0.010478 |
|
||
| 3 6 1 5 | 1 1 3 2 | 31 97 | (-) 10783 | 0.016633 |
|
||
| 3 6 1 5 | 1 2 2 2 | 16 98 | (-) 10880 | -0.008352 |
|
||
| 3 6 1 5 | 1 2 3 2 | 31 98 | (-) 10895 | -0.010684 |
|
||
| 4 6 2 5 | 1 1 1 2 | 46 97 | (+) 10798 | -0.010575 |
|
||
| 4 6 2 5 | 1 1 1 2 | 46 97 | (-) 10798 | -0.014969 |
|
||
| 4 6 2 5 | 2 1 1 2 | 47 97 | (+) 10799 | 0.005447 |
|
||
| 4 6 2 5 | 1 2 1 2 | 46 98 | (-) 10910 | 0.006128 |
|
||
| 4 1 1 1 | 3 5 1 3 | 3 59 | (+) 16607 | -0.014042 |
|
||
| 4 1 1 1 | 3 5 1 3 | 3 59 | (-) 16607 | 0.021277 |
|
||
| 4 1 1 1 | 4 5 1 3 | 4 59 | (+) 16608 | -0.010338 |
|
||
| 4 1 1 1 | 4 5 1 3 | 4 59 | (-) 16608 | 0.011281 |
|
||
| 4 1 1 1 | 5 5 1 3 | 5 59 | (-) 16609 | 0.005199 |
|
||
| 4 1 1 1 | 7 5 1 3 | 7 59 | (+) 16611 | 0.009503 |
|
||
| 4 1 1 1 | 7 5 1 3 | 7 59 | (-) 16611 | -0.011758 |
|
||
| 4 1 1 1 | 2 6 3 3 | 18 60 | (+) 16692 | 0.013105 |
|
||
| 4 1 1 1 | 2 6 3 3 | 18 60 | (-) 16692 | -0.017718 |
|
||
| 4 1 1 1 | 3 6 3 3 | 19 60 | (+) 16693 | 0.005661 |
|
||
| 4 1 1 1 | 3 6 3 3 | 19 60 | (-) 16693 | -0.007114 |
|
||
| 4 1 1 1 | 4 6 3 3 | 20 60 | (+) 16694 | 0.007568 |
|
||
| 4 1 1 1 | 4 6 3 3 | 20 60 | (-) 16694 | -0.011931 |
|
||
| 4 1 1 1 | 7 6 3 3 | 23 60 | (-) 16697 | 0.006058 |
|
||
| 3 1 2 1 | 6 5 1 3 | 30 59 | (-) 16634 | 0.019869 |
|
||
| 3 1 2 1 | 7 5 1 3 | 31 59 | (-) 16635 | -0.007595 |
|
||
| 3 1 2 1 | 8 5 1 3 | 32 59 | (-) 16636 | -0.009727 |
|
||
| 2 1 3 1 | 10 4 1 3 | 49 58 | (+) 16583 | -0.006673 |
|
||
| 2 1 3 1 | 6 5 1 3 | 45 59 | (-) 16649 | 0.018612 |
|
||
| 2 1 3 1 | 7 5 1 3 | 46 59 | (-) 16650 | -0.005012 |
|
||
| 2 1 3 1 | 8 5 1 3 | 47 59 | (+) 16651 | 0.010458 |
|
||
| 2 1 3 1 | 8 5 1 3 | 47 59 | (-) 16651 | -0.010612 |
|
||
| 4 2 1 2 | 7 14 2 1 | 15 95 | (-) 19139 | 0.018612 |
|
||
| 4 2 1 2 | 8 14 2 1 | 16 95 | (-) 19140 | -0.005012 |
|
||
| 4 2 1 2 | 1 14 3 1 | 17 95 | (-) 19141 | -0.010612 |
|
||
| 4 2 1 2 | 3 15 1 1 | 3 96 | (+) 19197 | 0.013105 |
|
||
| 4 2 1 2 | 3 15 1 1 | 3 96 | (-) 19197 | -0.017718 |
|
||
| 4 2 1 2 | 4 15 1 1 | 4 96 | (+) 19198 | 0.005661 |
|
||
| 4 2 1 2 | 4 15 1 1 | 4 96 | (-) 19198 | -0.007114 |
|
||
| 4 2 1 2 | 5 15 1 1 | 5 96 | (+) 19199 | 0.007568 |
|
||
| 4 2 1 2 | 5 15 1 1 | 5 96 | (-) 19199 | -0.011931 |
|
||
| 4 2 1 2 | 8 15 1 1 | 8 96 | (-) 19202 | 0.006058 |
|
||
| 3 2 2 2 | 10 13 1 1 | 34 94 | (+) 19088 | -0.006673 |
|
||
| 3 2 2 2 | 6 14 1 1 | 30 95 | (-) 19154 | 0.019869 |
|
||
| 3 2 2 2 | 7 14 1 1 | 31 95 | (-) 19155 | -0.007595 |
|
||
| 3 2 2 2 | 8 14 1 1 | 32 95 | (-) 19156 | -0.009727 |
|
||
| 8 2 5 2 | 4 13 1 1 | 58 94 | (+) 19112 | -0.014042 |
|
||
| 8 2 5 2 | 4 13 1 1 | 58 94 | (-) 19112 | 0.021277 |
|
||
| 8 2 5 2 | 5 13 1 1 | 59 94 | (+) 19113 | -0.010338 |
|
||
| 8 2 5 2 | 5 13 1 1 | 59 94 | (-) 19113 | 0.011281 |
|
||
| 8 2 5 2 | 6 13 1 1 | 60 94 | (-) 19114 | -0.005199 |
|
||
| 8 2 5 2 | 8 13 1 1 | 62 94 | (+) 19116 | 0.009503 |
|
||
| 8 2 5 2 | 8 13 1 1 | 62 94 | (-) 19116 | -0.011758 |
|
||
| 8 3 5 3 | 7 3 2 1 | 69 99 | (+) 19473 | -0.010458 |
|
||
| 8 6 2 1 | 1 1 1 3 | 49 33 | (-) 27931 | 0.006332 |
|
||
| 3 6 5 1 | 1 1 2 2 | 100 17 | (-) 26158 | 0.005683 |
|
||
| 3 6 5 1 | 1 2 2 2 | 100 18 | (-) 26272 | -0.004905 |
|
||
| 3 6 5 1 | 1 1 2 3 | 100 33 | (-) 27982 | 0.017878 |
|
||
| 3 6 5 1 | 1 2 2 3 | 100 34 | (-) 28096 | -0.011584 |
|
||
| 7 5 1 2 | 1 9 3 1 | 33 57 | (-) 30651 | -0.006332 |
|
||
| 7 2 1 5 | 1 1 2 2 | 17 100 | (-) 35537 | -0.005683 |
|
||
| 7 2 1 5 | 2 1 2 2 | 18 100 | (-) 35538 | 0.004905 |
|
||
| 7 2 1 5 | 1 1 3 2 | 33 100 | (-) 35553 | -0.017878 |
|
||
| 7 2 1 5 | 2 1 3 2 | 34 100 | (-) 35554 | 0.011584 |
|
||
| 3 2 5 5 | 2 1 2 2 | 101 100 | (-) 35621 | 0.005333 |
|
||
| 3 2 5 5 | 1 2 2 2 | 100 101 | (-) 35734 | -0.005333 |
|
||
| 8 5 1 1 | 6 3 1 3 | 6 59 | (+) 41412 | 0.006789 |
|
||
| 8 5 1 1 | 7 5 2 3 | 15 61 | (-) 41565 | 0.007360 |
|
||
| 8 5 1 1 | 8 5 2 3 | 16 61 | (-) 41566 | -0.004778 |
|
||
| 7 5 2 1 | 9 2 1 3 | 33 58 | (-) 41367 | -0.005674 |
|
||
| 7 5 2 1 | 7 5 1 3 | 31 61 | (-) 41581 | 0.011817 |
|
||
| 7 5 2 1 | 8 5 1 3 | 32 61 | (-) 41582 | -0.007646 |
|
||
| 6 5 3 1 | 8 3 1 3 | 48 59 | (-) 41454 | 0.005510 |
|
||
| 4 5 5 1 | 1 7 1 3 | 57 63 | (-) 41751 | 0.005030 |
|
||
| 8 6 1 2 | 1 12 3 1 | 17 96 | (-) 44087 | -0.005674 |
|
||
| 8 6 1 2 | 7 15 2 1 | 15 99 | (-) 44301 | 0.007360 |
|
||
| 8 6 1 2 | 8 15 2 1 | 16 99 | (-) 44302 | -0.004778 |
|
||
| 7 6 2 2 | 8 13 1 1 | 32 97 | (-) 44174 | 0.005510 |
|
||
| 4 6 5 2 | 7 14 2 1 | 71 98 | (+) 44285 | -0.006789 |
|
||
| 4 6 5 2 | 7 14 2 1 | 71 98 | (-) 44285 | 0.011817 |
|
||
| 4 6 5 2 | 8 14 2 1 | 72 98 | (-) 44286 | -0.007646 |
|
||
| 7 7 2 3 | 1 1 1 1 | 25 101 | (-) 44455 | 0.005030 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9913
|
||
|
||
|
||
Printed all single excitations greater than 0.198577
|
||
|
||
|
||
Printed all double excitations greater than 0.004763
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 59136
|
||
Converging for 3 roots.
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.650578
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5564266458 15.1411392440
|
||
2 0.6059554427 16.4888863667
|
||
3 0.6462690230 17.5858746880
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -108.755582294430241
|
||
@@ 5 2 -108.706053497503206
|
||
@@ 5 3 -108.665739917243471
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.1411 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9362 %
|
||
|
||
Double Excitation Contribution : 4.0638 %
|
||
|
||
||T1||/||T2|| : 4.8588
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 85 | | 0.658460 |
|
||
| 6 2 | 2 1 | 86 | | -0.210647 |
|
||
| 7 3 | 1 1 | 101 | | -0.658460 |
|
||
| 7 3 | 2 1 | 102 | | 0.210647 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 1 1 | 1 3 3 3 | 33 33 | 32071 | 0.066076 |
|
||
| 7 3 1 1 | 1 3 3 3 | 33 33 | 44839 | -0.066076 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9821
|
||
|
||
Printed all single excitations greater than 0.195894
|
||
|
||
Printed all double excitations greater than 0.040317
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.4889 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.9470 %
|
||
|
||
Double Excitation Contribution : 6.0530 %
|
||
|
||
||T1||/||T2|| : 3.9396
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 2 | 144 | | -0.383253 |
|
||
| 5 1 | 1 3 | 57 | | 0.813881 |
|
||
| 6 2 | 1 1 | 85 | | -0.229474 |
|
||
| 7 3 | 1 1 | 101 | | -0.229474 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 2 3 3 | 57 56 | 9407 | -0.078812 |
|
||
| 1 1 5 1 | 26 2 1 3 | 142 56 | 9492 | 0.066970 |
|
||
| 5 2 1 2 | 2 3 3 1 | 58 84 | 14168 | 0.053602 |
|
||
| 5 2 1 2 | 27 4 2 1 | 55 85 | 14335 | -0.049267 |
|
||
| 5 3 1 3 | 10 4 1 1 | 10 100 | 16840 | 0.053602 |
|
||
| 5 3 1 3 | 7 5 1 1 | 7 101 | 17007 | -0.049267 |
|
||
| 5 5 1 5 | 23 3 2 2 | 51 142 | 24021 | -0.051785 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9688
|
||
|
||
Printed all single excitations greater than 0.193853
|
||
|
||
Printed all double excitations greater than 0.049206
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.5859 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.7091 %
|
||
|
||
Double Excitation Contribution : 8.2909 %
|
||
|
||
||T1||/||T2|| : 3.3259
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 2 | 144 | | -0.714264 |
|
||
| 5 1 | 1 3 | 57 | | -0.458824 |
|
||
| 6 2 | 1 1 | 85 | | -0.273610 |
|
||
| 7 3 | 1 1 | 101 | | -0.273610 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 2 3 3 1 | 58 84 | 14168 | -0.063086 |
|
||
| 1 2 5 2 | 27 2 1 1 | 143 83 | 14083 | -0.078124 |
|
||
| 1 2 5 2 | 24 3 1 1 | 140 84 | 14250 | 0.063562 |
|
||
| 5 3 1 3 | 10 4 1 1 | 10 100 | 16840 | -0.063086 |
|
||
| 6 3 2 3 | 11 3 1 1 | 95 99 | 16755 | -0.078124 |
|
||
| 6 3 2 3 | 8 4 1 1 | 92 100 | 16922 | 0.063562 |
|
||
| 1 5 5 5 | 20 2 1 2 | 136 141 | 23936 | 0.089686 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9522
|
||
|
||
Printed all single excitations greater than 0.191530
|
||
|
||
Printed all double excitations greater than 0.057588
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.646269
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.556437 15.141430
|
||
2 0.605957 16.488936
|
||
3 0.646276 17.586067
|
||
|
||
Converged root to diff. -0.000007 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 3 -108.665732838829172
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.1414 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9362 %
|
||
|
||
Double Excitation Contribution : 4.0638 %
|
||
|
||
||T1||/||T2|| : 4.8588
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 85 | | 0.658460 |
|
||
| 6 2 | 2 1 | 86 | | -0.210647 |
|
||
| 7 3 | 1 1 | 101 | | -0.658460 |
|
||
| 7 3 | 2 1 | 102 | | 0.210647 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 1 1 | 1 3 3 3 | 33 33 | 32071 | 0.066076 |
|
||
| 7 3 1 1 | 1 3 3 3 | 33 33 | 44839 | -0.066076 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9821
|
||
|
||
Printed all single excitations greater than 0.195894
|
||
|
||
Printed all double excitations greater than 0.040317
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.4889 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.9470 %
|
||
|
||
Double Excitation Contribution : 6.0530 %
|
||
|
||
||T1||/||T2|| : 3.9396
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 2 | 144 | | -0.383207 |
|
||
| 5 1 | 1 3 | 57 | | 0.813910 |
|
||
| 6 2 | 1 1 | 85 | | -0.229459 |
|
||
| 7 3 | 1 1 | 101 | | -0.229459 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 2 3 3 | 57 56 | 9407 | -0.078811 |
|
||
| 1 1 5 1 | 26 2 1 3 | 142 56 | 9492 | 0.066970 |
|
||
| 5 2 1 2 | 2 3 3 1 | 58 84 | 14168 | 0.053604 |
|
||
| 5 2 1 2 | 27 4 2 1 | 55 85 | 14335 | -0.049269 |
|
||
| 5 3 1 3 | 10 4 1 1 | 10 100 | 16840 | 0.053604 |
|
||
| 5 3 1 3 | 7 5 1 1 | 7 101 | 17007 | -0.049269 |
|
||
| 5 5 1 5 | 23 3 2 2 | 51 142 | 24021 | -0.051785 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9688
|
||
|
||
Printed all single excitations greater than 0.193853
|
||
|
||
Printed all double excitations greater than 0.049206
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.5861 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.7122 %
|
||
|
||
Double Excitation Contribution : 8.2878 %
|
||
|
||
||T1||/||T2|| : 3.3265
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 2 | 144 | | -0.714305 |
|
||
| 5 1 | 1 3 | 57 | | -0.458796 |
|
||
| 6 2 | 1 1 | 85 | | -0.273611 |
|
||
| 7 3 | 1 1 | 101 | | -0.273611 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 2 3 3 1 | 58 84 | 14168 | -0.063067 |
|
||
| 1 2 5 2 | 27 2 1 1 | 143 83 | 14083 | -0.078106 |
|
||
| 1 2 5 2 | 24 3 1 1 | 140 84 | 14250 | 0.063552 |
|
||
| 5 3 1 3 | 10 4 1 1 | 10 100 | 16840 | -0.063067 |
|
||
| 6 3 2 3 | 11 3 1 1 | 95 99 | 16755 | -0.078106 |
|
||
| 6 3 2 3 | 8 4 1 1 | 92 100 | 16922 | 0.063552 |
|
||
| 1 5 5 5 | 20 2 1 2 | 136 141 | 23936 | 0.089657 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9522
|
||
|
||
Printed all single excitations greater than 0.191533
|
||
|
||
Printed all double excitations greater than 0.057577
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.605957
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.556547 15.144424
|
||
2 0.606005 16.490230
|
||
|
||
Converged root to diff. -0.000048 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 2 -108.706004135422404
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.1444 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9462 %
|
||
|
||
Double Excitation Contribution : 4.0538 %
|
||
|
||
||T1||/||T2|| : 4.8650
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 85 | | 0.658500 |
|
||
| 6 2 | 2 1 | 86 | | -0.210638 |
|
||
| 7 3 | 1 1 | 101 | | -0.658500 |
|
||
| 7 3 | 2 1 | 102 | | 0.210638 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 1 1 | 1 3 3 3 | 33 33 | 32071 | 0.065881 |
|
||
| 7 3 1 1 | 1 3 3 3 | 33 33 | 44839 | -0.065881 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9822
|
||
|
||
Printed all single excitations greater than 0.195904
|
||
|
||
Printed all double excitations greater than 0.040268
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.4902 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.9665 %
|
||
|
||
Double Excitation Contribution : 6.0335 %
|
||
|
||
||T1||/||T2|| : 3.9464
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 2 | 144 | | -0.383242 |
|
||
| 5 1 | 1 3 | 57 | | 0.814076 |
|
||
| 6 2 | 1 1 | 85 | | -0.229361 |
|
||
| 7 3 | 1 1 | 101 | | -0.229361 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 2 3 3 | 57 56 | 9407 | -0.078603 |
|
||
| 1 1 5 1 | 26 2 1 3 | 142 56 | 9492 | 0.066819 |
|
||
| 5 2 1 2 | 2 3 3 1 | 58 84 | 14168 | 0.053488 |
|
||
| 5 2 1 2 | 27 4 2 1 | 55 85 | 14335 | -0.049211 |
|
||
| 5 3 1 3 | 10 4 1 1 | 10 100 | 16840 | 0.053488 |
|
||
| 5 3 1 3 | 7 5 1 1 | 7 101 | 17007 | -0.049211 |
|
||
| 5 5 1 5 | 23 3 2 2 | 51 142 | 24021 | -0.051684 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9689
|
||
|
||
Printed all single excitations greater than 0.193873
|
||
|
||
Printed all double excitations greater than 0.049126
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.556547
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.556678 15.147991
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.556678
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.556678 15.147983
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 1 -108.755330793855691
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.1480 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9572 %
|
||
|
||
Double Excitation Contribution : 4.0428 %
|
||
|
||
||T1||/||T2|| : 4.8719
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 85 | | 0.658537 |
|
||
| 6 2 | 2 1 | 86 | | -0.210652 |
|
||
| 7 3 | 1 1 | 101 | | -0.658537 |
|
||
| 7 3 | 2 1 | 102 | | 0.210652 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 1 1 | 1 3 3 3 | 33 33 | 32071 | 0.065670 |
|
||
| 7 3 1 1 | 1 3 3 3 | 33 33 | 44839 | -0.065670 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9822
|
||
|
||
Printed all single excitations greater than 0.195915
|
||
|
||
Printed all double excitations greater than 0.040214
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 118102
|
||
Converging for 3 roots.
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.587927
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4719557686 12.8425697504
|
||
2 0.5123269738 13.9411261240
|
||
3 0.5846878511 15.9101657596
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -108.840053171615793
|
||
@@ 5 2 -108.799681966494845
|
||
@@ 5 3 -108.727321089135017
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.8426 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3186 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1682 % / 0.5133 %
|
||
|
||
||T1||/||T2|| : 12.0726
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 85 | | 0.638882 |
|
||
| 6 2 | 2 1 | 86 | | -0.276654 |
|
||
| 7 3 | 1 1 | 101 | | 0.638882 |
|
||
| 7 3 | 2 1 | 102 | | -0.276654 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 28 2 3 3 | 84 56 | (-) 9434 | 0.003622 |
|
||
| 6 1 2 1 | 15 2 1 3 | 99 56 | (-) 9449 | 0.003622 |
|
||
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | -0.007320 |
|
||
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | 0.008943 |
|
||
| 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | -0.006322 |
|
||
| 5 2 1 2 | 4 3 3 1 | 60 84 | (-) 14170 | -0.004937 |
|
||
| 5 2 1 2 | 7 3 3 1 | 63 84 | (-) 14173 | 0.003542 |
|
||
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | -0.005508 |
|
||
| 1 2 5 2 | 2 2 1 1 | 118 83 | (+) 14058 | 0.003504 |
|
||
| 1 2 5 2 | 3 2 1 1 | 119 83 | (+) 14059 | -0.003672 |
|
||
| 1 2 5 2 | 27 2 1 1 | 143 83 | (+) 14083 | -0.004602 |
|
||
| 1 2 5 2 | 1 2 2 1 | 144 83 | (+) 14084 | -0.003677 |
|
||
| 1 2 5 2 | 1 2 2 1 | 144 83 | (-) 14084 | 0.006069 |
|
||
| 1 2 5 2 | 3 2 2 1 | 146 83 | (-) 14086 | -0.004656 |
|
||
| 1 2 5 2 | 4 2 2 1 | 147 83 | (+) 14087 | 0.003519 |
|
||
| 1 2 5 2 | 4 2 2 1 | 147 83 | (-) 14087 | -0.003737 |
|
||
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.011619 |
|
||
| 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | 0.008171 |
|
||
| 1 2 5 2 | 18 5 1 1 | 134 86 | (-) 14584 | 0.003453 |
|
||
| 5 3 1 3 | 14 3 3 1 | 70 99 | (+) 16730 | -0.003504 |
|
||
| 5 3 1 3 | 15 3 3 1 | 71 99 | (+) 16731 | -0.003672 |
|
||
| 5 3 1 3 | 12 4 1 1 | 12 100 | (-) 16842 | -0.004937 |
|
||
| 5 3 1 3 | 15 4 1 1 | 15 100 | (-) 16845 | 0.003542 |
|
||
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | -0.005508 |
|
||
| 6 3 2 3 | 11 3 1 1 | 95 99 | (+) 16755 | -0.004602 |
|
||
| 6 3 2 3 | 12 3 1 1 | 96 99 | (+) 16756 | -0.003677 |
|
||
| 6 3 2 3 | 12 3 1 1 | 96 99 | (-) 16756 | 0.006069 |
|
||
| 6 3 2 3 | 14 3 1 1 | 98 99 | (-) 16758 | -0.004656 |
|
||
| 6 3 2 3 | 15 3 1 1 | 99 99 | (+) 16759 | 0.003519 |
|
||
| 6 3 2 3 | 15 3 1 1 | 99 99 | (-) 16759 | -0.003737 |
|
||
| 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | 0.008171 |
|
||
| 6 3 2 3 | 2 6 1 1 | 86 102 | (-) 17256 | 0.003453 |
|
||
| 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | -0.005228 |
|
||
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | 0.008943 |
|
||
| 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | 0.008194 |
|
||
| 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | -0.006322 |
|
||
| 1 3 5 3 | 10 3 1 1 | 126 99 | (+) 16786 | -0.005238 |
|
||
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | 0.011619 |
|
||
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | -0.007320 |
|
||
| 1 3 5 3 | 3 4 1 1 | 119 100 | (+) 16949 | -0.003842 |
|
||
| 1 3 5 3 | 4 4 1 1 | 120 100 | (+) 16950 | -0.003596 |
|
||
| 1 3 5 3 | 5 4 1 1 | 121 100 | (+) 16951 | 0.004822 |
|
||
| 5 5 1 5 | 8 3 1 2 | 8 142 | (-) 23978 | -0.004036 |
|
||
| 5 5 1 5 | 10 3 1 2 | 10 142 | (-) 23980 | 0.003570 |
|
||
| 1 5 5 5 | 20 2 2 2 | 163 141 | (-) 23963 | -0.004036 |
|
||
| 1 5 5 5 | 22 2 2 2 | 165 141 | (-) 23965 | 0.003570 |
|
||
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 30217 | -0.003659 |
|
||
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | 0.008205 |
|
||
| 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | 0.006037 |
|
||
| 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.008205 |
|
||
| 6 2 1 1 | 10 2 3 2 | 42 17 | (-) 30256 | -0.006037 |
|
||
| 6 2 1 1 | 14 3 1 2 | 14 18 | (-) 30342 | -0.004219 |
|
||
| 6 2 1 1 | 7 3 3 2 | 39 18 | (-) 30367 | 0.004219 |
|
||
| 6 2 1 1 | 9 3 1 3 | 9 33 | (-) 32047 | -0.008691 |
|
||
| 6 2 1 1 | 11 3 1 3 | 11 33 | (-) 32049 | -0.003606 |
|
||
| 6 2 1 1 | 2 3 3 3 | 34 33 | (-) 32072 | 0.003903 |
|
||
| 6 2 1 1 | 7 4 1 3 | 7 34 | (-) 32159 | 0.004023 |
|
||
| 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.005094 |
|
||
| 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | 0.005639 |
|
||
| 8 2 3 1 | 6 2 1 3 | 82 32 | (-) 32006 | 0.003525 |
|
||
| 2 2 5 1 | 3 1 2 2 | 102 16 | (-) 30202 | 0.003597 |
|
||
| 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | 0.003356 |
|
||
| 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | 0.008691 |
|
||
| 2 2 5 1 | 6 2 2 3 | 105 32 | (-) 32029 | 0.003606 |
|
||
| 2 2 5 1 | 12 3 1 3 | 96 33 | (-) 32134 | -0.004023 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 49 | (+) 33863 | -0.003597 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | 0.005368 |
|
||
| 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | -0.004215 |
|
||
| 2 1 5 2 | 12 5 2 1 | 111 50 | (+) 34087 | -0.004576 |
|
||
| 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | 0.007261 |
|
||
| 2 1 5 2 | 13 5 2 1 | 112 50 | (-) 34088 | -0.004699 |
|
||
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.008766 |
|
||
| 2 1 5 2 | 11 6 2 1 | 110 51 | (-) 34200 | -0.004489 |
|
||
| 2 1 5 2 | 8 7 2 1 | 107 52 | (-) 34311 | 0.003865 |
|
||
| 2 1 5 2 | 9 7 2 1 | 108 52 | (+) 34312 | 0.003425 |
|
||
| 2 1 5 2 | 6 8 2 1 | 105 53 | (-) 34423 | -0.004531 |
|
||
| 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | 0.005572 |
|
||
| 2 1 5 2 | 3 10 2 1 | 102 55 | (-) 34648 | -0.003439 |
|
||
| 6 4 1 3 | 10 4 1 1 | 10 76 | (+) 36950 | 0.006056 |
|
||
| 6 4 1 3 | 8 5 1 1 | 8 77 | (+) 37062 | 0.003441 |
|
||
| 5 4 2 3 | 11 4 1 1 | 59 76 | (-) 36999 | 0.008766 |
|
||
| 5 4 2 3 | 12 4 1 1 | 60 76 | (-) 37000 | -0.004489 |
|
||
| 5 4 2 3 | 9 5 1 1 | 57 77 | (-) 37111 | 0.005572 |
|
||
| 5 4 2 3 | 10 5 1 1 | 58 77 | (-) 37112 | -0.003439 |
|
||
| 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | -0.004068 |
|
||
| 6 6 1 5 | 5 7 1 2 | 5 103 | (-) 40023 | 0.003358 |
|
||
| 7 3 1 1 | 3 2 1 2 | 3 17 | (-) 42985 | -0.003659 |
|
||
| 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.008205 |
|
||
| 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 42997 | -0.006037 |
|
||
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | -0.008205 |
|
||
| 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | -0.006037 |
|
||
| 7 3 1 1 | 12 3 1 2 | 12 18 | (-) 43108 | 0.004219 |
|
||
| 7 3 1 1 | 6 3 2 2 | 22 18 | (-) 43118 | 0.004219 |
|
||
| 7 3 1 1 | 2 3 3 3 | 34 33 | (-) 44840 | 0.003903 |
|
||
| 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.005094 |
|
||
| 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | 0.005639 |
|
||
| 5 3 3 1 | 26 2 1 3 | 82 32 | (-) 44774 | 0.003525 |
|
||
| 3 3 5 1 | 3 1 2 2 | 102 16 | (-) 42970 | 0.003597 |
|
||
| 3 3 5 1 | 12 2 1 3 | 96 32 | (-) 44788 | -0.008691 |
|
||
| 3 3 5 1 | 14 2 1 3 | 98 32 | (-) 44790 | -0.003606 |
|
||
| 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | 0.003356 |
|
||
| 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | -0.008691 |
|
||
| 3 3 5 1 | 14 2 2 3 | 113 32 | (-) 44805 | -0.003606 |
|
||
| 3 3 5 1 | 10 3 1 3 | 94 33 | (-) 44900 | 0.004023 |
|
||
| 3 3 5 1 | 5 3 2 3 | 104 33 | (-) 44910 | 0.004023 |
|
||
| 7 4 1 2 | 1 4 1 1 | 1 49 | (-) 46631 | 0.008766 |
|
||
| 7 4 1 2 | 2 4 1 1 | 2 49 | (-) 46632 | -0.004489 |
|
||
| 3 4 5 2 | 14 4 2 1 | 113 49 | (-) 46743 | 0.005572 |
|
||
| 3 4 5 2 | 15 4 2 1 | 114 49 | (-) 46744 | -0.003439 |
|
||
| 7 1 1 3 | 10 6 3 1 | 42 59 | (+) 47812 | 0.006056 |
|
||
| 7 1 1 3 | 2 10 3 1 | 34 63 | (+) 48260 | 0.003441 |
|
||
| 3 1 5 3 | 15 3 1 1 | 99 56 | (+) 47527 | -0.003597 |
|
||
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | 0.005368 |
|
||
| 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | -0.004215 |
|
||
| 3 1 5 3 | 11 5 1 1 | 95 58 | (+) 47751 | -0.004576 |
|
||
| 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | 0.007261 |
|
||
| 3 1 5 3 | 12 5 1 1 | 96 58 | (-) 47752 | -0.004699 |
|
||
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.008766 |
|
||
| 3 1 5 3 | 10 6 1 1 | 94 59 | (-) 47864 | 0.004489 |
|
||
| 3 1 5 3 | 7 7 1 1 | 91 60 | (-) 47975 | 0.003865 |
|
||
| 3 1 5 3 | 8 7 1 1 | 92 60 | (+) 47976 | 0.003425 |
|
||
| 3 1 5 3 | 5 8 1 1 | 89 61 | (-) 48087 | -0.004531 |
|
||
| 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | -0.005572 |
|
||
| 3 1 5 3 | 2 10 1 1 | 86 63 | (-) 48312 | 0.003439 |
|
||
| 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | -0.004068 |
|
||
| 7 7 1 5 | 5 7 1 2 | 5 103 | (-) 52791 | 0.003358 |
|
||
| 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | -0.003504 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | -0.003504 |
|
||
| 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | 0.005228 |
|
||
| 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | -0.008194 |
|
||
| 8 2 1 3 | 5 1 3 1 | 21 40 | (+) 56755 | 0.005238 |
|
||
| 8 2 1 3 | 7 2 2 1 | 15 41 | (+) 56821 | 0.003842 |
|
||
| 8 2 1 3 | 8 2 2 1 | 16 41 | (+) 56822 | 0.003596 |
|
||
| 8 2 1 3 | 1 2 3 1 | 17 41 | (+) 56823 | -0.004822 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9866
|
||
|
||
|
||
Printed all single excitations greater than 0.199317
|
||
|
||
|
||
Printed all double excitations greater than 0.003302
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.9411 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2793 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1379 % / 0.5829 %
|
||
|
||
||T1||/||T2|| : 11.7366
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 85 | | -0.653634 |
|
||
| 6 2 | 2 1 | 86 | | 0.253256 |
|
||
| 7 3 | 1 1 | 101 | | 0.653634 |
|
||
| 7 3 | 2 1 | 102 | | -0.253256 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | 0.007465 |
|
||
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | -0.005977 |
|
||
| 5 2 1 2 | 16 3 1 1 | 16 84 | (-) 14126 | 0.010439 |
|
||
| 5 2 1 2 | 19 3 1 1 | 19 84 | (-) 14129 | -0.006613 |
|
||
| 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.005351 |
|
||
| 5 2 1 2 | 4 3 3 1 | 60 84 | (-) 14170 | 0.005883 |
|
||
| 5 2 1 2 | 7 3 3 1 | 63 84 | (-) 14173 | -0.003955 |
|
||
| 5 2 1 2 | 12 4 1 1 | 12 85 | (-) 14292 | -0.005615 |
|
||
| 5 2 1 2 | 13 4 1 1 | 13 85 | (-) 14293 | -0.004328 |
|
||
| 5 2 1 2 | 14 4 1 1 | 14 85 | (-) 14294 | 0.006102 |
|
||
| 5 2 1 2 | 16 4 1 1 | 16 85 | (-) 14296 | 0.003866 |
|
||
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.004197 |
|
||
| 5 2 1 2 | 9 5 1 1 | 9 86 | (-) 14459 | -0.004171 |
|
||
| 5 2 1 2 | 11 5 1 1 | 11 86 | (-) 14461 | 0.003834 |
|
||
| 5 2 1 2 | 6 6 1 1 | 6 87 | (-) 14626 | -0.003522 |
|
||
| 5 2 1 2 | 8 6 1 1 | 8 87 | (-) 14628 | 0.004058 |
|
||
| 1 2 5 2 | 2 2 1 1 | 118 83 | (+) 14058 | -0.003407 |
|
||
| 1 2 5 2 | 3 2 1 1 | 119 83 | (+) 14059 | 0.003875 |
|
||
| 1 2 5 2 | 27 2 1 1 | 143 83 | (+) 14083 | 0.004052 |
|
||
| 1 2 5 2 | 1 2 2 1 | 144 83 | (+) 14084 | 0.004272 |
|
||
| 1 2 5 2 | 1 2 2 1 | 144 83 | (-) 14084 | -0.007030 |
|
||
| 1 2 5 2 | 3 2 2 1 | 146 83 | (-) 14086 | 0.004931 |
|
||
| 1 2 5 2 | 4 2 2 1 | 147 83 | (+) 14087 | -0.003955 |
|
||
| 1 2 5 2 | 4 2 2 1 | 147 83 | (-) 14087 | 0.004418 |
|
||
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | -0.012105 |
|
||
| 1 2 5 2 | 24 3 1 1 | 140 84 | (+) 14250 | 0.004063 |
|
||
| 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | -0.006362 |
|
||
| 5 3 1 3 | 14 3 3 1 | 70 99 | (+) 16730 | -0.003407 |
|
||
| 5 3 1 3 | 15 3 3 1 | 71 99 | (+) 16731 | -0.003875 |
|
||
| 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | -0.005351 |
|
||
| 5 3 1 3 | 12 4 1 1 | 12 100 | (-) 16842 | -0.005883 |
|
||
| 5 3 1 3 | 15 4 1 1 | 15 100 | (-) 16845 | 0.003955 |
|
||
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | -0.004197 |
|
||
| 6 3 2 3 | 11 3 1 1 | 95 99 | (+) 16755 | -0.004052 |
|
||
| 6 3 2 3 | 12 3 1 1 | 96 99 | (+) 16756 | -0.004272 |
|
||
| 6 3 2 3 | 12 3 1 1 | 96 99 | (-) 16756 | 0.007030 |
|
||
| 6 3 2 3 | 14 3 1 1 | 98 99 | (-) 16758 | -0.004931 |
|
||
| 6 3 2 3 | 15 3 1 1 | 99 99 | (+) 16759 | 0.003955 |
|
||
| 6 3 2 3 | 15 3 1 1 | 99 99 | (-) 16759 | -0.004418 |
|
||
| 6 3 2 3 | 8 4 1 1 | 92 100 | (+) 16922 | -0.004063 |
|
||
| 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | 0.006362 |
|
||
| 7 3 3 3 | 16 5 1 1 | 116 101 | (-) 17116 | 0.004171 |
|
||
| 7 3 3 3 | 13 6 1 1 | 113 102 | (-) 17283 | 0.003522 |
|
||
| 7 3 3 3 | 15 6 1 1 | 115 102 | (-) 17285 | -0.004058 |
|
||
| 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | -0.007059 |
|
||
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | 0.005977 |
|
||
| 1 3 5 3 | 7 3 1 1 | 123 99 | (-) 16783 | -0.010439 |
|
||
| 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | 0.006345 |
|
||
| 1 3 5 3 | 10 3 1 1 | 126 99 | (-) 16786 | 0.006613 |
|
||
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | 0.012105 |
|
||
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | -0.007465 |
|
||
| 1 3 5 3 | 3 4 1 1 | 119 100 | (-) 16949 | 0.005615 |
|
||
| 1 3 5 3 | 4 4 1 1 | 120 100 | (+) 16950 | 0.003525 |
|
||
| 1 3 5 3 | 4 4 1 1 | 120 100 | (-) 16950 | 0.004328 |
|
||
| 1 3 5 3 | 5 4 1 1 | 121 100 | (-) 16951 | -0.006102 |
|
||
| 1 3 5 3 | 7 4 1 1 | 123 100 | (-) 16953 | -0.003866 |
|
||
| 1 3 5 3 | 2 5 1 1 | 118 101 | (-) 17118 | -0.003834 |
|
||
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 30217 | 0.003731 |
|
||
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.008354 |
|
||
| 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | -0.006326 |
|
||
| 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | 0.004602 |
|
||
| 6 2 1 1 | 10 2 3 2 | 42 17 | (-) 30256 | 0.004564 |
|
||
| 6 2 1 1 | 14 3 1 2 | 14 18 | (-) 30342 | 0.004117 |
|
||
| 6 2 1 1 | 2 3 3 3 | 34 33 | (-) 32072 | -0.004063 |
|
||
| 6 2 1 1 | 15 4 2 3 | 31 34 | (-) 32183 | 0.003677 |
|
||
| 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | 0.004987 |
|
||
| 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | -0.005832 |
|
||
| 8 2 3 1 | 6 2 1 3 | 82 32 | (-) 32006 | -0.003793 |
|
||
| 2 2 5 1 | 3 1 2 2 | 102 16 | (-) 30202 | -0.003740 |
|
||
| 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | -0.003956 |
|
||
| 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | -0.003469 |
|
||
| 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | -0.008580 |
|
||
| 2 2 5 1 | 6 2 2 3 | 105 32 | (-) 32029 | -0.003642 |
|
||
| 2 2 5 1 | 10 3 1 3 | 94 33 | (-) 32132 | 0.003659 |
|
||
| 2 2 5 1 | 12 3 1 3 | 96 33 | (-) 32134 | 0.004093 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 49 | (+) 33863 | 0.003757 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.006688 |
|
||
| 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | 0.004985 |
|
||
| 8 1 3 2 | 7 7 1 1 | 83 52 | (-) 34287 | -0.003627 |
|
||
| 2 1 5 2 | 3 5 1 1 | 87 50 | (-) 34063 | -0.003500 |
|
||
| 2 1 5 2 | 12 5 2 1 | 111 50 | (+) 34087 | 0.005082 |
|
||
| 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | -0.007706 |
|
||
| 2 1 5 2 | 13 5 2 1 | 112 50 | (-) 34088 | 0.004856 |
|
||
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | -0.008596 |
|
||
| 2 1 5 2 | 11 6 2 1 | 110 51 | (-) 34200 | 0.004401 |
|
||
| 2 1 5 2 | 8 7 2 1 | 107 52 | (-) 34311 | -0.003807 |
|
||
| 2 1 5 2 | 6 8 2 1 | 105 53 | (-) 34423 | 0.004720 |
|
||
| 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | -0.005532 |
|
||
| 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | 0.004057 |
|
||
| 7 3 1 1 | 3 2 1 2 | 3 17 | (-) 42985 | -0.003731 |
|
||
| 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.004602 |
|
||
| 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 42997 | -0.004564 |
|
||
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | -0.008354 |
|
||
| 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | -0.006326 |
|
||
| 7 3 1 1 | 6 3 2 2 | 22 18 | (-) 43118 | 0.004117 |
|
||
| 7 3 1 1 | 2 3 3 3 | 34 33 | (-) 44840 | 0.004063 |
|
||
| 7 3 1 1 | 15 4 2 3 | 31 34 | (-) 44951 | -0.003677 |
|
||
| 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.004987 |
|
||
| 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | 0.005832 |
|
||
| 5 3 3 1 | 26 2 1 3 | 82 32 | (-) 44774 | 0.003793 |
|
||
| 3 3 5 1 | 3 1 2 2 | 102 16 | (-) 42970 | 0.003740 |
|
||
| 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.003956 |
|
||
| 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | 0.003469 |
|
||
| 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | -0.008580 |
|
||
| 3 3 5 1 | 14 2 2 3 | 113 32 | (-) 44805 | -0.003642 |
|
||
| 3 3 5 1 | 3 3 2 3 | 102 33 | (-) 44908 | -0.003659 |
|
||
| 3 3 5 1 | 5 3 2 3 | 104 33 | (-) 44910 | 0.004093 |
|
||
| 7 1 1 3 | 12 5 3 1 | 44 58 | (-) 47700 | 0.003500 |
|
||
| 7 1 1 3 | 8 7 3 1 | 40 60 | (-) 47924 | 0.003627 |
|
||
| 3 1 5 3 | 15 3 1 1 | 99 56 | (+) 47527 | -0.003757 |
|
||
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | 0.006688 |
|
||
| 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | -0.004985 |
|
||
| 3 1 5 3 | 11 5 1 1 | 95 58 | (+) 47751 | -0.005082 |
|
||
| 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | 0.007706 |
|
||
| 3 1 5 3 | 12 5 1 1 | 96 58 | (-) 47752 | -0.004856 |
|
||
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.008596 |
|
||
| 3 1 5 3 | 10 6 1 1 | 94 59 | (-) 47864 | 0.004401 |
|
||
| 3 1 5 3 | 7 7 1 1 | 91 60 | (-) 47975 | 0.003807 |
|
||
| 3 1 5 3 | 5 8 1 1 | 89 61 | (-) 48087 | -0.004720 |
|
||
| 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | -0.005532 |
|
||
| 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | -0.004057 |
|
||
| 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | -0.003860 |
|
||
| 7 4 2 1 | 9 8 1 3 | 33 24 | (-) 55615 | -0.004613 |
|
||
| 7 4 2 1 | 10 8 1 3 | 34 24 | (-) 55616 | -0.004136 |
|
||
| 6 4 3 1 | 1 8 1 3 | 41 24 | (-) 55623 | -0.005901 |
|
||
| 4 4 5 1 | 8 8 1 3 | 64 24 | (-) 55646 | 0.003472 |
|
||
| 4 4 5 1 | 3 8 2 3 | 67 24 | (-) 55649 | -0.005112 |
|
||
| 8 3 1 2 | 7 1 2 1 | 15 25 | (+) 55669 | -0.003499 |
|
||
| 8 3 1 2 | 7 1 2 1 | 15 25 | (-) 55669 | -0.005517 |
|
||
| 8 3 1 2 | 8 1 2 1 | 16 25 | (-) 55670 | -0.003827 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | 0.003860 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 40 | (-) 56735 | 0.004613 |
|
||
| 8 2 1 3 | 2 1 1 1 | 2 40 | (-) 56736 | 0.004136 |
|
||
| 8 2 1 3 | 1 1 2 1 | 9 40 | (-) 56743 | 0.005901 |
|
||
| 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | -0.007059 |
|
||
| 8 2 1 3 | 1 1 3 1 | 17 40 | (-) 56751 | -0.003472 |
|
||
| 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | 0.006345 |
|
||
| 8 2 1 3 | 4 1 3 1 | 20 40 | (-) 56754 | 0.005112 |
|
||
| 8 2 1 3 | 8 2 2 1 | 16 41 | (+) 56822 | 0.003525 |
|
||
| 6 2 3 3 | 15 1 1 1 | 55 40 | (+) 56789 | 0.003499 |
|
||
| 6 2 3 3 | 15 1 1 1 | 55 40 | (-) 56789 | 0.005517 |
|
||
| 6 2 3 3 | 16 1 1 1 | 56 40 | (-) 56790 | 0.003827 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9934
|
||
|
||
|
||
Printed all single excitations greater than 0.199278
|
||
|
||
|
||
Printed all double excitations greater than 0.003396
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.9102 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5307 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2937 % / 1.1756 %
|
||
|
||
||T1||/||T2|| : 8.1889
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 2 | 144 | | -0.451599 |
|
||
| 5 1 | 1 3 | 57 | | 0.847008 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 2 3 3 | 57 56 | (-) 9407 | 0.026721 |
|
||
| 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.031107 |
|
||
| 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.031107 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9613
|
||
|
||
|
||
Printed all single excitations greater than 0.198525
|
||
|
||
|
||
Printed all double excitations greater than 0.024243
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.584688
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.471958 12.842628
|
||
2 0.512330 13.941217
|
||
3 0.584684 15.910066
|
||
|
||
Converged root to diff. 0.000004 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 3 -108.727324762753241
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.8426 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3186 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1682 % / 0.5133 %
|
||
|
||
||T1||/||T2|| : 12.0726
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 85 | | 0.638881 |
|
||
| 6 2 | 2 1 | 86 | | -0.276654 |
|
||
| 7 3 | 1 1 | 101 | | 0.638881 |
|
||
| 7 3 | 2 1 | 102 | | -0.276654 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 28 2 3 3 | 84 56 | (-) 9434 | 0.003622 |
|
||
| 6 1 2 1 | 15 2 1 3 | 99 56 | (-) 9449 | 0.003622 |
|
||
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | -0.007320 |
|
||
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | 0.008943 |
|
||
| 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | -0.006322 |
|
||
| 5 2 1 2 | 4 3 3 1 | 60 84 | (-) 14170 | -0.004937 |
|
||
| 5 2 1 2 | 7 3 3 1 | 63 84 | (-) 14173 | 0.003542 |
|
||
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | -0.005508 |
|
||
| 1 2 5 2 | 2 2 1 1 | 118 83 | (+) 14058 | 0.003504 |
|
||
| 1 2 5 2 | 3 2 1 1 | 119 83 | (+) 14059 | -0.003672 |
|
||
| 1 2 5 2 | 27 2 1 1 | 143 83 | (+) 14083 | -0.004602 |
|
||
| 1 2 5 2 | 1 2 2 1 | 144 83 | (+) 14084 | -0.003677 |
|
||
| 1 2 5 2 | 1 2 2 1 | 144 83 | (-) 14084 | 0.006069 |
|
||
| 1 2 5 2 | 3 2 2 1 | 146 83 | (-) 14086 | -0.004656 |
|
||
| 1 2 5 2 | 4 2 2 1 | 147 83 | (+) 14087 | 0.003519 |
|
||
| 1 2 5 2 | 4 2 2 1 | 147 83 | (-) 14087 | -0.003737 |
|
||
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.011619 |
|
||
| 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | 0.008171 |
|
||
| 1 2 5 2 | 18 5 1 1 | 134 86 | (-) 14584 | 0.003453 |
|
||
| 5 3 1 3 | 14 3 3 1 | 70 99 | (+) 16730 | -0.003504 |
|
||
| 5 3 1 3 | 15 3 3 1 | 71 99 | (+) 16731 | -0.003672 |
|
||
| 5 3 1 3 | 12 4 1 1 | 12 100 | (-) 16842 | -0.004937 |
|
||
| 5 3 1 3 | 15 4 1 1 | 15 100 | (-) 16845 | 0.003542 |
|
||
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | -0.005508 |
|
||
| 6 3 2 3 | 11 3 1 1 | 95 99 | (+) 16755 | -0.004602 |
|
||
| 6 3 2 3 | 12 3 1 1 | 96 99 | (+) 16756 | -0.003677 |
|
||
| 6 3 2 3 | 12 3 1 1 | 96 99 | (-) 16756 | 0.006069 |
|
||
| 6 3 2 3 | 14 3 1 1 | 98 99 | (-) 16758 | -0.004656 |
|
||
| 6 3 2 3 | 15 3 1 1 | 99 99 | (+) 16759 | 0.003519 |
|
||
| 6 3 2 3 | 15 3 1 1 | 99 99 | (-) 16759 | -0.003737 |
|
||
| 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | 0.008171 |
|
||
| 6 3 2 3 | 2 6 1 1 | 86 102 | (-) 17256 | 0.003453 |
|
||
| 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | -0.005228 |
|
||
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | 0.008943 |
|
||
| 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | 0.008194 |
|
||
| 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | -0.006322 |
|
||
| 1 3 5 3 | 10 3 1 1 | 126 99 | (+) 16786 | -0.005238 |
|
||
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | 0.011619 |
|
||
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | -0.007320 |
|
||
| 1 3 5 3 | 3 4 1 1 | 119 100 | (+) 16949 | -0.003842 |
|
||
| 1 3 5 3 | 4 4 1 1 | 120 100 | (+) 16950 | -0.003596 |
|
||
| 1 3 5 3 | 5 4 1 1 | 121 100 | (+) 16951 | 0.004822 |
|
||
| 5 5 1 5 | 8 3 1 2 | 8 142 | (-) 23978 | -0.004036 |
|
||
| 5 5 1 5 | 10 3 1 2 | 10 142 | (-) 23980 | 0.003571 |
|
||
| 1 5 5 5 | 20 2 2 2 | 163 141 | (-) 23963 | -0.004036 |
|
||
| 1 5 5 5 | 22 2 2 2 | 165 141 | (-) 23965 | 0.003571 |
|
||
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 30217 | -0.003659 |
|
||
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | 0.008205 |
|
||
| 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | 0.006037 |
|
||
| 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.008205 |
|
||
| 6 2 1 1 | 10 2 3 2 | 42 17 | (-) 30256 | -0.006037 |
|
||
| 6 2 1 1 | 14 3 1 2 | 14 18 | (-) 30342 | -0.004219 |
|
||
| 6 2 1 1 | 7 3 3 2 | 39 18 | (-) 30367 | 0.004219 |
|
||
| 6 2 1 1 | 9 3 1 3 | 9 33 | (-) 32047 | -0.008691 |
|
||
| 6 2 1 1 | 11 3 1 3 | 11 33 | (-) 32049 | -0.003606 |
|
||
| 6 2 1 1 | 2 3 3 3 | 34 33 | (-) 32072 | 0.003903 |
|
||
| 6 2 1 1 | 7 4 1 3 | 7 34 | (-) 32159 | 0.004023 |
|
||
| 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.005094 |
|
||
| 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | 0.005639 |
|
||
| 8 2 3 1 | 6 2 1 3 | 82 32 | (-) 32006 | 0.003525 |
|
||
| 2 2 5 1 | 3 1 2 2 | 102 16 | (-) 30202 | 0.003597 |
|
||
| 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | 0.003356 |
|
||
| 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | 0.008691 |
|
||
| 2 2 5 1 | 6 2 2 3 | 105 32 | (-) 32029 | 0.003606 |
|
||
| 2 2 5 1 | 12 3 1 3 | 96 33 | (-) 32134 | -0.004023 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 49 | (+) 33863 | -0.003597 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | 0.005368 |
|
||
| 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | -0.004215 |
|
||
| 2 1 5 2 | 12 5 2 1 | 111 50 | (+) 34087 | -0.004576 |
|
||
| 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | 0.007261 |
|
||
| 2 1 5 2 | 13 5 2 1 | 112 50 | (-) 34088 | -0.004699 |
|
||
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.008766 |
|
||
| 2 1 5 2 | 11 6 2 1 | 110 51 | (-) 34200 | -0.004489 |
|
||
| 2 1 5 2 | 8 7 2 1 | 107 52 | (-) 34311 | 0.003865 |
|
||
| 2 1 5 2 | 9 7 2 1 | 108 52 | (+) 34312 | 0.003425 |
|
||
| 2 1 5 2 | 6 8 2 1 | 105 53 | (-) 34423 | -0.004531 |
|
||
| 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | 0.005572 |
|
||
| 2 1 5 2 | 3 10 2 1 | 102 55 | (-) 34648 | -0.003439 |
|
||
| 6 4 1 3 | 10 4 1 1 | 10 76 | (+) 36950 | 0.006056 |
|
||
| 6 4 1 3 | 8 5 1 1 | 8 77 | (+) 37062 | 0.003441 |
|
||
| 5 4 2 3 | 11 4 1 1 | 59 76 | (-) 36999 | 0.008766 |
|
||
| 5 4 2 3 | 12 4 1 1 | 60 76 | (-) 37000 | -0.004489 |
|
||
| 5 4 2 3 | 9 5 1 1 | 57 77 | (-) 37111 | 0.005572 |
|
||
| 5 4 2 3 | 10 5 1 1 | 58 77 | (-) 37112 | -0.003439 |
|
||
| 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | -0.004068 |
|
||
| 6 6 1 5 | 5 7 1 2 | 5 103 | (-) 40023 | 0.003358 |
|
||
| 7 3 1 1 | 3 2 1 2 | 3 17 | (-) 42985 | -0.003659 |
|
||
| 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.008205 |
|
||
| 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 42997 | -0.006037 |
|
||
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | -0.008205 |
|
||
| 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | -0.006037 |
|
||
| 7 3 1 1 | 12 3 1 2 | 12 18 | (-) 43108 | 0.004219 |
|
||
| 7 3 1 1 | 6 3 2 2 | 22 18 | (-) 43118 | 0.004219 |
|
||
| 7 3 1 1 | 2 3 3 3 | 34 33 | (-) 44840 | 0.003903 |
|
||
| 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.005094 |
|
||
| 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | 0.005639 |
|
||
| 5 3 3 1 | 26 2 1 3 | 82 32 | (-) 44774 | 0.003525 |
|
||
| 3 3 5 1 | 3 1 2 2 | 102 16 | (-) 42970 | 0.003597 |
|
||
| 3 3 5 1 | 12 2 1 3 | 96 32 | (-) 44788 | -0.008691 |
|
||
| 3 3 5 1 | 14 2 1 3 | 98 32 | (-) 44790 | -0.003606 |
|
||
| 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | 0.003356 |
|
||
| 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | -0.008691 |
|
||
| 3 3 5 1 | 14 2 2 3 | 113 32 | (-) 44805 | -0.003606 |
|
||
| 3 3 5 1 | 10 3 1 3 | 94 33 | (-) 44900 | 0.004023 |
|
||
| 3 3 5 1 | 5 3 2 3 | 104 33 | (-) 44910 | 0.004023 |
|
||
| 7 4 1 2 | 1 4 1 1 | 1 49 | (-) 46631 | 0.008766 |
|
||
| 7 4 1 2 | 2 4 1 1 | 2 49 | (-) 46632 | -0.004489 |
|
||
| 3 4 5 2 | 14 4 2 1 | 113 49 | (-) 46743 | 0.005572 |
|
||
| 3 4 5 2 | 15 4 2 1 | 114 49 | (-) 46744 | -0.003439 |
|
||
| 7 1 1 3 | 10 6 3 1 | 42 59 | (+) 47812 | 0.006056 |
|
||
| 7 1 1 3 | 2 10 3 1 | 34 63 | (+) 48260 | 0.003441 |
|
||
| 3 1 5 3 | 15 3 1 1 | 99 56 | (+) 47527 | -0.003597 |
|
||
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | 0.005368 |
|
||
| 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | -0.004215 |
|
||
| 3 1 5 3 | 11 5 1 1 | 95 58 | (+) 47751 | -0.004576 |
|
||
| 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | 0.007261 |
|
||
| 3 1 5 3 | 12 5 1 1 | 96 58 | (-) 47752 | -0.004699 |
|
||
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.008766 |
|
||
| 3 1 5 3 | 10 6 1 1 | 94 59 | (-) 47864 | 0.004489 |
|
||
| 3 1 5 3 | 7 7 1 1 | 91 60 | (-) 47975 | 0.003865 |
|
||
| 3 1 5 3 | 8 7 1 1 | 92 60 | (+) 47976 | 0.003425 |
|
||
| 3 1 5 3 | 5 8 1 1 | 89 61 | (-) 48087 | -0.004531 |
|
||
| 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | -0.005572 |
|
||
| 3 1 5 3 | 2 10 1 1 | 86 63 | (-) 48312 | 0.003439 |
|
||
| 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | -0.004068 |
|
||
| 7 7 1 5 | 5 7 1 2 | 5 103 | (-) 52791 | 0.003358 |
|
||
| 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | -0.003504 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | -0.003504 |
|
||
| 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | 0.005228 |
|
||
| 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | -0.008194 |
|
||
| 8 2 1 3 | 5 1 3 1 | 21 40 | (+) 56755 | 0.005238 |
|
||
| 8 2 1 3 | 7 2 2 1 | 15 41 | (+) 56821 | 0.003842 |
|
||
| 8 2 1 3 | 8 2 2 1 | 16 41 | (+) 56822 | 0.003596 |
|
||
| 8 2 1 3 | 1 2 3 1 | 17 41 | (+) 56823 | -0.004822 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9866
|
||
|
||
|
||
Printed all single excitations greater than 0.199317
|
||
|
||
|
||
Printed all double excitations greater than 0.003302
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.9412 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2793 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1379 % / 0.5829 %
|
||
|
||
||T1||/||T2|| : 11.7366
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 85 | | -0.653634 |
|
||
| 6 2 | 2 1 | 86 | | 0.253256 |
|
||
| 7 3 | 1 1 | 101 | | 0.653634 |
|
||
| 7 3 | 2 1 | 102 | | -0.253256 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | 0.007465 |
|
||
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | -0.005977 |
|
||
| 5 2 1 2 | 16 3 1 1 | 16 84 | (-) 14126 | 0.010439 |
|
||
| 5 2 1 2 | 19 3 1 1 | 19 84 | (-) 14129 | -0.006613 |
|
||
| 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.005351 |
|
||
| 5 2 1 2 | 4 3 3 1 | 60 84 | (-) 14170 | 0.005883 |
|
||
| 5 2 1 2 | 7 3 3 1 | 63 84 | (-) 14173 | -0.003955 |
|
||
| 5 2 1 2 | 12 4 1 1 | 12 85 | (-) 14292 | -0.005615 |
|
||
| 5 2 1 2 | 13 4 1 1 | 13 85 | (-) 14293 | -0.004328 |
|
||
| 5 2 1 2 | 14 4 1 1 | 14 85 | (-) 14294 | 0.006102 |
|
||
| 5 2 1 2 | 16 4 1 1 | 16 85 | (-) 14296 | 0.003866 |
|
||
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.004197 |
|
||
| 5 2 1 2 | 9 5 1 1 | 9 86 | (-) 14459 | -0.004171 |
|
||
| 5 2 1 2 | 11 5 1 1 | 11 86 | (-) 14461 | 0.003834 |
|
||
| 5 2 1 2 | 6 6 1 1 | 6 87 | (-) 14626 | -0.003522 |
|
||
| 5 2 1 2 | 8 6 1 1 | 8 87 | (-) 14628 | 0.004058 |
|
||
| 1 2 5 2 | 2 2 1 1 | 118 83 | (+) 14058 | -0.003407 |
|
||
| 1 2 5 2 | 3 2 1 1 | 119 83 | (+) 14059 | 0.003875 |
|
||
| 1 2 5 2 | 27 2 1 1 | 143 83 | (+) 14083 | 0.004052 |
|
||
| 1 2 5 2 | 1 2 2 1 | 144 83 | (+) 14084 | 0.004272 |
|
||
| 1 2 5 2 | 1 2 2 1 | 144 83 | (-) 14084 | -0.007030 |
|
||
| 1 2 5 2 | 3 2 2 1 | 146 83 | (-) 14086 | 0.004931 |
|
||
| 1 2 5 2 | 4 2 2 1 | 147 83 | (+) 14087 | -0.003955 |
|
||
| 1 2 5 2 | 4 2 2 1 | 147 83 | (-) 14087 | 0.004418 |
|
||
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | -0.012105 |
|
||
| 1 2 5 2 | 24 3 1 1 | 140 84 | (+) 14250 | 0.004063 |
|
||
| 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | -0.006362 |
|
||
| 5 3 1 3 | 14 3 3 1 | 70 99 | (+) 16730 | -0.003407 |
|
||
| 5 3 1 3 | 15 3 3 1 | 71 99 | (+) 16731 | -0.003875 |
|
||
| 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | -0.005351 |
|
||
| 5 3 1 3 | 12 4 1 1 | 12 100 | (-) 16842 | -0.005883 |
|
||
| 5 3 1 3 | 15 4 1 1 | 15 100 | (-) 16845 | 0.003955 |
|
||
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | -0.004197 |
|
||
| 6 3 2 3 | 11 3 1 1 | 95 99 | (+) 16755 | -0.004052 |
|
||
| 6 3 2 3 | 12 3 1 1 | 96 99 | (+) 16756 | -0.004272 |
|
||
| 6 3 2 3 | 12 3 1 1 | 96 99 | (-) 16756 | 0.007030 |
|
||
| 6 3 2 3 | 14 3 1 1 | 98 99 | (-) 16758 | -0.004931 |
|
||
| 6 3 2 3 | 15 3 1 1 | 99 99 | (+) 16759 | 0.003955 |
|
||
| 6 3 2 3 | 15 3 1 1 | 99 99 | (-) 16759 | -0.004418 |
|
||
| 6 3 2 3 | 8 4 1 1 | 92 100 | (+) 16922 | -0.004063 |
|
||
| 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | 0.006362 |
|
||
| 7 3 3 3 | 16 5 1 1 | 116 101 | (-) 17116 | 0.004171 |
|
||
| 7 3 3 3 | 13 6 1 1 | 113 102 | (-) 17283 | 0.003522 |
|
||
| 7 3 3 3 | 15 6 1 1 | 115 102 | (-) 17285 | -0.004058 |
|
||
| 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | -0.007059 |
|
||
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | 0.005977 |
|
||
| 1 3 5 3 | 7 3 1 1 | 123 99 | (-) 16783 | -0.010439 |
|
||
| 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | 0.006345 |
|
||
| 1 3 5 3 | 10 3 1 1 | 126 99 | (-) 16786 | 0.006613 |
|
||
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | 0.012105 |
|
||
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | -0.007465 |
|
||
| 1 3 5 3 | 3 4 1 1 | 119 100 | (-) 16949 | 0.005615 |
|
||
| 1 3 5 3 | 4 4 1 1 | 120 100 | (+) 16950 | 0.003525 |
|
||
| 1 3 5 3 | 4 4 1 1 | 120 100 | (-) 16950 | 0.004328 |
|
||
| 1 3 5 3 | 5 4 1 1 | 121 100 | (-) 16951 | -0.006102 |
|
||
| 1 3 5 3 | 7 4 1 1 | 123 100 | (-) 16953 | -0.003866 |
|
||
| 1 3 5 3 | 2 5 1 1 | 118 101 | (-) 17118 | -0.003834 |
|
||
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 30217 | 0.003731 |
|
||
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.008354 |
|
||
| 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | -0.006326 |
|
||
| 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | 0.004602 |
|
||
| 6 2 1 1 | 10 2 3 2 | 42 17 | (-) 30256 | 0.004564 |
|
||
| 6 2 1 1 | 14 3 1 2 | 14 18 | (-) 30342 | 0.004117 |
|
||
| 6 2 1 1 | 2 3 3 3 | 34 33 | (-) 32072 | -0.004063 |
|
||
| 6 2 1 1 | 15 4 2 3 | 31 34 | (-) 32183 | 0.003677 |
|
||
| 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | 0.004987 |
|
||
| 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | -0.005832 |
|
||
| 8 2 3 1 | 6 2 1 3 | 82 32 | (-) 32006 | -0.003793 |
|
||
| 2 2 5 1 | 3 1 2 2 | 102 16 | (-) 30202 | -0.003740 |
|
||
| 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | -0.003956 |
|
||
| 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | -0.003469 |
|
||
| 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | -0.008580 |
|
||
| 2 2 5 1 | 6 2 2 3 | 105 32 | (-) 32029 | -0.003642 |
|
||
| 2 2 5 1 | 10 3 1 3 | 94 33 | (-) 32132 | 0.003659 |
|
||
| 2 2 5 1 | 12 3 1 3 | 96 33 | (-) 32134 | 0.004093 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 49 | (+) 33863 | 0.003757 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.006688 |
|
||
| 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | 0.004985 |
|
||
| 8 1 3 2 | 7 7 1 1 | 83 52 | (-) 34287 | -0.003627 |
|
||
| 2 1 5 2 | 3 5 1 1 | 87 50 | (-) 34063 | -0.003500 |
|
||
| 2 1 5 2 | 12 5 2 1 | 111 50 | (+) 34087 | 0.005082 |
|
||
| 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | -0.007706 |
|
||
| 2 1 5 2 | 13 5 2 1 | 112 50 | (-) 34088 | 0.004856 |
|
||
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | -0.008596 |
|
||
| 2 1 5 2 | 11 6 2 1 | 110 51 | (-) 34200 | 0.004401 |
|
||
| 2 1 5 2 | 8 7 2 1 | 107 52 | (-) 34311 | -0.003807 |
|
||
| 2 1 5 2 | 6 8 2 1 | 105 53 | (-) 34423 | 0.004720 |
|
||
| 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | -0.005532 |
|
||
| 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | 0.004057 |
|
||
| 7 3 1 1 | 3 2 1 2 | 3 17 | (-) 42985 | -0.003731 |
|
||
| 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.004602 |
|
||
| 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 42997 | -0.004564 |
|
||
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | -0.008354 |
|
||
| 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | -0.006326 |
|
||
| 7 3 1 1 | 6 3 2 2 | 22 18 | (-) 43118 | 0.004117 |
|
||
| 7 3 1 1 | 2 3 3 3 | 34 33 | (-) 44840 | 0.004063 |
|
||
| 7 3 1 1 | 15 4 2 3 | 31 34 | (-) 44951 | -0.003677 |
|
||
| 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.004987 |
|
||
| 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | 0.005832 |
|
||
| 5 3 3 1 | 26 2 1 3 | 82 32 | (-) 44774 | 0.003793 |
|
||
| 3 3 5 1 | 3 1 2 2 | 102 16 | (-) 42970 | 0.003740 |
|
||
| 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.003956 |
|
||
| 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | 0.003469 |
|
||
| 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | -0.008580 |
|
||
| 3 3 5 1 | 14 2 2 3 | 113 32 | (-) 44805 | -0.003642 |
|
||
| 3 3 5 1 | 3 3 2 3 | 102 33 | (-) 44908 | -0.003659 |
|
||
| 3 3 5 1 | 5 3 2 3 | 104 33 | (-) 44910 | 0.004093 |
|
||
| 7 1 1 3 | 12 5 3 1 | 44 58 | (-) 47700 | 0.003500 |
|
||
| 7 1 1 3 | 8 7 3 1 | 40 60 | (-) 47924 | 0.003627 |
|
||
| 3 1 5 3 | 15 3 1 1 | 99 56 | (+) 47527 | -0.003757 |
|
||
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | 0.006688 |
|
||
| 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | -0.004985 |
|
||
| 3 1 5 3 | 11 5 1 1 | 95 58 | (+) 47751 | -0.005082 |
|
||
| 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | 0.007706 |
|
||
| 3 1 5 3 | 12 5 1 1 | 96 58 | (-) 47752 | -0.004856 |
|
||
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.008596 |
|
||
| 3 1 5 3 | 10 6 1 1 | 94 59 | (-) 47864 | 0.004401 |
|
||
| 3 1 5 3 | 7 7 1 1 | 91 60 | (-) 47975 | 0.003807 |
|
||
| 3 1 5 3 | 5 8 1 1 | 89 61 | (-) 48087 | -0.004720 |
|
||
| 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | -0.005532 |
|
||
| 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | -0.004057 |
|
||
| 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | -0.003860 |
|
||
| 7 4 2 1 | 9 8 1 3 | 33 24 | (-) 55615 | -0.004613 |
|
||
| 7 4 2 1 | 10 8 1 3 | 34 24 | (-) 55616 | -0.004136 |
|
||
| 6 4 3 1 | 1 8 1 3 | 41 24 | (-) 55623 | -0.005901 |
|
||
| 4 4 5 1 | 8 8 1 3 | 64 24 | (-) 55646 | 0.003472 |
|
||
| 4 4 5 1 | 3 8 2 3 | 67 24 | (-) 55649 | -0.005112 |
|
||
| 8 3 1 2 | 7 1 2 1 | 15 25 | (+) 55669 | -0.003499 |
|
||
| 8 3 1 2 | 7 1 2 1 | 15 25 | (-) 55669 | -0.005517 |
|
||
| 8 3 1 2 | 8 1 2 1 | 16 25 | (-) 55670 | -0.003827 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | 0.003860 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 40 | (-) 56735 | 0.004613 |
|
||
| 8 2 1 3 | 2 1 1 1 | 2 40 | (-) 56736 | 0.004136 |
|
||
| 8 2 1 3 | 1 1 2 1 | 9 40 | (-) 56743 | 0.005901 |
|
||
| 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | -0.007059 |
|
||
| 8 2 1 3 | 1 1 3 1 | 17 40 | (-) 56751 | -0.003472 |
|
||
| 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | 0.006345 |
|
||
| 8 2 1 3 | 4 1 3 1 | 20 40 | (-) 56754 | 0.005112 |
|
||
| 8 2 1 3 | 8 2 2 1 | 16 41 | (+) 56822 | 0.003525 |
|
||
| 6 2 3 3 | 15 1 1 1 | 55 40 | (+) 56789 | 0.003499 |
|
||
| 6 2 3 3 | 15 1 1 1 | 55 40 | (-) 56789 | 0.005517 |
|
||
| 6 2 3 3 | 16 1 1 1 | 56 40 | (-) 56790 | 0.003827 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9934
|
||
|
||
|
||
Printed all single excitations greater than 0.199278
|
||
|
||
|
||
Printed all double excitations greater than 0.003396
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.9101 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5307 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2937 % / 1.1756 %
|
||
|
||
||T1||/||T2|| : 8.1889
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 2 | 144 | | -0.451599 |
|
||
| 5 1 | 1 3 | 57 | | 0.847008 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 2 3 3 | 57 56 | (-) 9407 | 0.026721 |
|
||
| 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.031107 |
|
||
| 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.031107 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9613
|
||
|
||
|
||
Printed all single excitations greater than 0.198525
|
||
|
||
|
||
Printed all double excitations greater than 0.024243
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.512330
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.472050 12.845131
|
||
2 0.512448 13.944426
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.512448
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.472050 12.845129
|
||
2 0.512448 13.944422
|
||
|
||
Converged root to diff. 0.000000 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 2 -108.799560827931401
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.8451 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3201 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1678 % / 0.5122 %
|
||
|
||
||T1||/||T2|| : 12.0860
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 85 | | 0.638884 |
|
||
| 6 2 | 2 1 | 86 | | -0.276646 |
|
||
| 7 3 | 1 1 | 101 | | 0.638884 |
|
||
| 7 3 | 2 1 | 102 | | -0.276646 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 28 2 3 3 | 84 56 | (-) 9434 | 0.003612 |
|
||
| 6 1 2 1 | 15 2 1 3 | 99 56 | (-) 9449 | 0.003612 |
|
||
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | -0.007311 |
|
||
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | 0.008913 |
|
||
| 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | -0.006312 |
|
||
| 5 2 1 2 | 4 3 3 1 | 60 84 | (-) 14170 | -0.004930 |
|
||
| 5 2 1 2 | 7 3 3 1 | 63 84 | (-) 14173 | 0.003540 |
|
||
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | -0.005496 |
|
||
| 1 2 5 2 | 2 2 1 1 | 118 83 | (+) 14058 | 0.003500 |
|
||
| 1 2 5 2 | 3 2 1 1 | 119 83 | (+) 14059 | -0.003667 |
|
||
| 1 2 5 2 | 27 2 1 1 | 143 83 | (+) 14083 | -0.004580 |
|
||
| 1 2 5 2 | 1 2 2 1 | 144 83 | (+) 14084 | -0.003661 |
|
||
| 1 2 5 2 | 1 2 2 1 | 144 83 | (-) 14084 | 0.006047 |
|
||
| 1 2 5 2 | 3 2 2 1 | 146 83 | (-) 14086 | -0.004649 |
|
||
| 1 2 5 2 | 4 2 2 1 | 147 83 | (+) 14087 | 0.003513 |
|
||
| 1 2 5 2 | 4 2 2 1 | 147 83 | (-) 14087 | -0.003732 |
|
||
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.011587 |
|
||
| 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | 0.008152 |
|
||
| 1 2 5 2 | 18 5 1 1 | 134 86 | (-) 14584 | 0.003451 |
|
||
| 5 3 1 3 | 14 3 3 1 | 70 99 | (+) 16730 | -0.003500 |
|
||
| 5 3 1 3 | 15 3 3 1 | 71 99 | (+) 16731 | -0.003667 |
|
||
| 5 3 1 3 | 12 4 1 1 | 12 100 | (-) 16842 | -0.004930 |
|
||
| 5 3 1 3 | 15 4 1 1 | 15 100 | (-) 16845 | 0.003540 |
|
||
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | -0.005496 |
|
||
| 6 3 2 3 | 11 3 1 1 | 95 99 | (+) 16755 | -0.004580 |
|
||
| 6 3 2 3 | 12 3 1 1 | 96 99 | (+) 16756 | -0.003661 |
|
||
| 6 3 2 3 | 12 3 1 1 | 96 99 | (-) 16756 | 0.006047 |
|
||
| 6 3 2 3 | 14 3 1 1 | 98 99 | (-) 16758 | -0.004649 |
|
||
| 6 3 2 3 | 15 3 1 1 | 99 99 | (+) 16759 | 0.003513 |
|
||
| 6 3 2 3 | 15 3 1 1 | 99 99 | (-) 16759 | -0.003732 |
|
||
| 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | 0.008152 |
|
||
| 6 3 2 3 | 2 6 1 1 | 86 102 | (-) 17256 | 0.003451 |
|
||
| 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | -0.005204 |
|
||
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | 0.008913 |
|
||
| 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | 0.008184 |
|
||
| 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | -0.006312 |
|
||
| 1 3 5 3 | 10 3 1 1 | 126 99 | (+) 16786 | -0.005239 |
|
||
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | 0.011587 |
|
||
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | -0.007311 |
|
||
| 1 3 5 3 | 3 4 1 1 | 119 100 | (+) 16949 | -0.003828 |
|
||
| 1 3 5 3 | 4 4 1 1 | 120 100 | (+) 16950 | -0.003594 |
|
||
| 1 3 5 3 | 5 4 1 1 | 121 100 | (+) 16951 | 0.004817 |
|
||
| 5 5 1 5 | 8 3 1 2 | 8 142 | (-) 23978 | -0.004028 |
|
||
| 5 5 1 5 | 10 3 1 2 | 10 142 | (-) 23980 | 0.003570 |
|
||
| 1 5 5 5 | 20 2 2 2 | 163 141 | (-) 23963 | -0.004028 |
|
||
| 1 5 5 5 | 22 2 2 2 | 165 141 | (-) 23965 | 0.003570 |
|
||
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 30217 | -0.003658 |
|
||
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | 0.008196 |
|
||
| 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | 0.006035 |
|
||
| 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.008196 |
|
||
| 6 2 1 1 | 10 2 3 2 | 42 17 | (-) 30256 | -0.006035 |
|
||
| 6 2 1 1 | 14 3 1 2 | 14 18 | (-) 30342 | -0.004216 |
|
||
| 6 2 1 1 | 7 3 3 2 | 39 18 | (-) 30367 | 0.004216 |
|
||
| 6 2 1 1 | 9 3 1 3 | 9 33 | (-) 32047 | -0.008680 |
|
||
| 6 2 1 1 | 11 3 1 3 | 11 33 | (-) 32049 | -0.003606 |
|
||
| 6 2 1 1 | 2 3 3 3 | 34 33 | (-) 32072 | 0.003894 |
|
||
| 6 2 1 1 | 7 4 1 3 | 7 34 | (-) 32159 | 0.004021 |
|
||
| 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.005087 |
|
||
| 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | 0.005633 |
|
||
| 8 2 3 1 | 6 2 1 3 | 82 32 | (-) 32006 | 0.003521 |
|
||
| 2 2 5 1 | 3 1 2 2 | 102 16 | (-) 30202 | 0.003596 |
|
||
| 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | 0.003351 |
|
||
| 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | 0.008680 |
|
||
| 2 2 5 1 | 6 2 2 3 | 105 32 | (-) 32029 | 0.003606 |
|
||
| 2 2 5 1 | 12 3 1 3 | 96 33 | (-) 32134 | -0.004021 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 49 | (+) 33863 | -0.003582 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | 0.005361 |
|
||
| 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | -0.004211 |
|
||
| 2 1 5 2 | 12 5 2 1 | 111 50 | (+) 34087 | -0.004568 |
|
||
| 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | 0.007254 |
|
||
| 2 1 5 2 | 13 5 2 1 | 112 50 | (-) 34088 | -0.004696 |
|
||
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.008757 |
|
||
| 2 1 5 2 | 11 6 2 1 | 110 51 | (-) 34200 | -0.004487 |
|
||
| 2 1 5 2 | 8 7 2 1 | 107 52 | (-) 34311 | 0.003860 |
|
||
| 2 1 5 2 | 9 7 2 1 | 108 52 | (+) 34312 | 0.003422 |
|
||
| 2 1 5 2 | 6 8 2 1 | 105 53 | (-) 34423 | -0.004529 |
|
||
| 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | 0.005571 |
|
||
| 2 1 5 2 | 3 10 2 1 | 102 55 | (-) 34648 | -0.003438 |
|
||
| 6 4 1 3 | 10 4 1 1 | 10 76 | (+) 36950 | 0.006048 |
|
||
| 6 4 1 3 | 8 5 1 1 | 8 77 | (+) 37062 | 0.003439 |
|
||
| 5 4 2 3 | 11 4 1 1 | 59 76 | (-) 36999 | 0.008757 |
|
||
| 5 4 2 3 | 12 4 1 1 | 60 76 | (-) 37000 | -0.004487 |
|
||
| 5 4 2 3 | 9 5 1 1 | 57 77 | (-) 37111 | 0.005571 |
|
||
| 5 4 2 3 | 10 5 1 1 | 58 77 | (-) 37112 | -0.003438 |
|
||
| 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | -0.004064 |
|
||
| 6 6 1 5 | 5 7 1 2 | 5 103 | (-) 40023 | 0.003358 |
|
||
| 7 3 1 1 | 3 2 1 2 | 3 17 | (-) 42985 | -0.003658 |
|
||
| 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.008196 |
|
||
| 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 42997 | -0.006035 |
|
||
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | -0.008196 |
|
||
| 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | -0.006035 |
|
||
| 7 3 1 1 | 12 3 1 2 | 12 18 | (-) 43108 | 0.004216 |
|
||
| 7 3 1 1 | 6 3 2 2 | 22 18 | (-) 43118 | 0.004216 |
|
||
| 7 3 1 1 | 2 3 3 3 | 34 33 | (-) 44840 | 0.003894 |
|
||
| 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.005087 |
|
||
| 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | 0.005633 |
|
||
| 5 3 3 1 | 26 2 1 3 | 82 32 | (-) 44774 | 0.003521 |
|
||
| 3 3 5 1 | 3 1 2 2 | 102 16 | (-) 42970 | 0.003596 |
|
||
| 3 3 5 1 | 12 2 1 3 | 96 32 | (-) 44788 | -0.008680 |
|
||
| 3 3 5 1 | 14 2 1 3 | 98 32 | (-) 44790 | -0.003606 |
|
||
| 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | 0.003351 |
|
||
| 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | -0.008680 |
|
||
| 3 3 5 1 | 14 2 2 3 | 113 32 | (-) 44805 | -0.003606 |
|
||
| 3 3 5 1 | 10 3 1 3 | 94 33 | (-) 44900 | 0.004021 |
|
||
| 3 3 5 1 | 5 3 2 3 | 104 33 | (-) 44910 | 0.004021 |
|
||
| 7 4 1 2 | 1 4 1 1 | 1 49 | (-) 46631 | 0.008757 |
|
||
| 7 4 1 2 | 2 4 1 1 | 2 49 | (-) 46632 | -0.004487 |
|
||
| 3 4 5 2 | 14 4 2 1 | 113 49 | (-) 46743 | 0.005571 |
|
||
| 3 4 5 2 | 15 4 2 1 | 114 49 | (-) 46744 | -0.003438 |
|
||
| 7 1 1 3 | 10 6 3 1 | 42 59 | (+) 47812 | 0.006048 |
|
||
| 7 1 1 3 | 2 10 3 1 | 34 63 | (+) 48260 | 0.003439 |
|
||
| 3 1 5 3 | 15 3 1 1 | 99 56 | (+) 47527 | -0.003582 |
|
||
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | 0.005361 |
|
||
| 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | -0.004211 |
|
||
| 3 1 5 3 | 11 5 1 1 | 95 58 | (+) 47751 | -0.004568 |
|
||
| 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | 0.007254 |
|
||
| 3 1 5 3 | 12 5 1 1 | 96 58 | (-) 47752 | -0.004696 |
|
||
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.008757 |
|
||
| 3 1 5 3 | 10 6 1 1 | 94 59 | (-) 47864 | 0.004487 |
|
||
| 3 1 5 3 | 7 7 1 1 | 91 60 | (-) 47975 | 0.003860 |
|
||
| 3 1 5 3 | 8 7 1 1 | 92 60 | (+) 47976 | 0.003422 |
|
||
| 3 1 5 3 | 5 8 1 1 | 89 61 | (-) 48087 | -0.004529 |
|
||
| 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | -0.005571 |
|
||
| 3 1 5 3 | 2 10 1 1 | 86 63 | (-) 48312 | 0.003438 |
|
||
| 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | -0.004064 |
|
||
| 7 7 1 5 | 5 7 1 2 | 5 103 | (-) 52791 | 0.003358 |
|
||
| 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | -0.003500 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | -0.003500 |
|
||
| 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | 0.005204 |
|
||
| 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | -0.008184 |
|
||
| 8 2 1 3 | 5 1 3 1 | 21 40 | (+) 56755 | 0.005239 |
|
||
| 8 2 1 3 | 7 2 2 1 | 15 41 | (+) 56821 | 0.003828 |
|
||
| 8 2 1 3 | 8 2 2 1 | 16 41 | (+) 56822 | 0.003594 |
|
||
| 8 2 1 3 | 1 2 3 1 | 17 41 | (+) 56823 | -0.004817 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9866
|
||
|
||
|
||
Printed all single excitations greater than 0.199319
|
||
|
||
|
||
Printed all double excitations greater than 0.003298
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.9444 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2809 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1375 % / 0.5817 %
|
||
|
||
||T1||/||T2|| : 11.7496
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 85 | | -0.653647 |
|
||
| 6 2 | 2 1 | 86 | | 0.253235 |
|
||
| 7 3 | 1 1 | 101 | | 0.653647 |
|
||
| 7 3 | 2 1 | 102 | | -0.253235 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | 0.007456 |
|
||
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | -0.005947 |
|
||
| 5 2 1 2 | 16 3 1 1 | 16 84 | (-) 14126 | 0.010429 |
|
||
| 5 2 1 2 | 19 3 1 1 | 19 84 | (-) 14129 | -0.006616 |
|
||
| 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.005334 |
|
||
| 5 2 1 2 | 4 3 3 1 | 60 84 | (-) 14170 | 0.005876 |
|
||
| 5 2 1 2 | 7 3 3 1 | 63 84 | (-) 14173 | -0.003953 |
|
||
| 5 2 1 2 | 12 4 1 1 | 12 85 | (-) 14292 | -0.005601 |
|
||
| 5 2 1 2 | 13 4 1 1 | 13 85 | (-) 14293 | -0.004328 |
|
||
| 5 2 1 2 | 14 4 1 1 | 14 85 | (-) 14294 | 0.006098 |
|
||
| 5 2 1 2 | 16 4 1 1 | 16 85 | (-) 14296 | 0.003864 |
|
||
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.004186 |
|
||
| 5 2 1 2 | 9 5 1 1 | 9 86 | (-) 14459 | -0.004167 |
|
||
| 5 2 1 2 | 11 5 1 1 | 11 86 | (-) 14461 | 0.003831 |
|
||
| 5 2 1 2 | 6 6 1 1 | 6 87 | (-) 14626 | -0.003519 |
|
||
| 5 2 1 2 | 8 6 1 1 | 8 87 | (-) 14628 | 0.004055 |
|
||
| 1 2 5 2 | 2 2 1 1 | 118 83 | (+) 14058 | -0.003402 |
|
||
| 1 2 5 2 | 3 2 1 1 | 119 83 | (+) 14059 | 0.003870 |
|
||
| 1 2 5 2 | 27 2 1 1 | 143 83 | (+) 14083 | 0.004034 |
|
||
| 1 2 5 2 | 1 2 2 1 | 144 83 | (+) 14084 | 0.004252 |
|
||
| 1 2 5 2 | 1 2 2 1 | 144 83 | (-) 14084 | -0.007006 |
|
||
| 1 2 5 2 | 3 2 2 1 | 146 83 | (-) 14086 | 0.004924 |
|
||
| 1 2 5 2 | 4 2 2 1 | 147 83 | (+) 14087 | -0.003949 |
|
||
| 1 2 5 2 | 4 2 2 1 | 147 83 | (-) 14087 | 0.004413 |
|
||
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | -0.012071 |
|
||
| 1 2 5 2 | 24 3 1 1 | 140 84 | (+) 14250 | 0.004051 |
|
||
| 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | -0.006345 |
|
||
| 5 3 1 3 | 14 3 3 1 | 70 99 | (+) 16730 | -0.003402 |
|
||
| 5 3 1 3 | 15 3 3 1 | 71 99 | (+) 16731 | -0.003870 |
|
||
| 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | -0.005334 |
|
||
| 5 3 1 3 | 12 4 1 1 | 12 100 | (-) 16842 | -0.005876 |
|
||
| 5 3 1 3 | 15 4 1 1 | 15 100 | (-) 16845 | 0.003953 |
|
||
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | -0.004186 |
|
||
| 6 3 2 3 | 11 3 1 1 | 95 99 | (+) 16755 | -0.004034 |
|
||
| 6 3 2 3 | 12 3 1 1 | 96 99 | (+) 16756 | -0.004252 |
|
||
| 6 3 2 3 | 12 3 1 1 | 96 99 | (-) 16756 | 0.007006 |
|
||
| 6 3 2 3 | 14 3 1 1 | 98 99 | (-) 16758 | -0.004924 |
|
||
| 6 3 2 3 | 15 3 1 1 | 99 99 | (+) 16759 | 0.003949 |
|
||
| 6 3 2 3 | 15 3 1 1 | 99 99 | (-) 16759 | -0.004413 |
|
||
| 6 3 2 3 | 8 4 1 1 | 92 100 | (+) 16922 | -0.004051 |
|
||
| 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | 0.006345 |
|
||
| 7 3 3 3 | 16 5 1 1 | 116 101 | (-) 17116 | 0.004167 |
|
||
| 7 3 3 3 | 13 6 1 1 | 113 102 | (-) 17283 | 0.003519 |
|
||
| 7 3 3 3 | 15 6 1 1 | 115 102 | (-) 17285 | -0.004055 |
|
||
| 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | -0.007032 |
|
||
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | 0.005947 |
|
||
| 1 3 5 3 | 7 3 1 1 | 123 99 | (-) 16783 | -0.010429 |
|
||
| 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | 0.006334 |
|
||
| 1 3 5 3 | 10 3 1 1 | 126 99 | (-) 16786 | 0.006616 |
|
||
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | 0.012071 |
|
||
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | -0.007456 |
|
||
| 1 3 5 3 | 3 4 1 1 | 119 100 | (-) 16949 | 0.005601 |
|
||
| 1 3 5 3 | 4 4 1 1 | 120 100 | (+) 16950 | 0.003522 |
|
||
| 1 3 5 3 | 4 4 1 1 | 120 100 | (-) 16950 | 0.004328 |
|
||
| 1 3 5 3 | 5 4 1 1 | 121 100 | (-) 16951 | -0.006098 |
|
||
| 1 3 5 3 | 7 4 1 1 | 123 100 | (-) 16953 | -0.003864 |
|
||
| 1 3 5 3 | 2 5 1 1 | 118 101 | (-) 17118 | -0.003831 |
|
||
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 30217 | 0.003731 |
|
||
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.008346 |
|
||
| 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | -0.006324 |
|
||
| 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | 0.004596 |
|
||
| 6 2 1 1 | 10 2 3 2 | 42 17 | (-) 30256 | 0.004563 |
|
||
| 6 2 1 1 | 14 3 1 2 | 14 18 | (-) 30342 | 0.004116 |
|
||
| 6 2 1 1 | 2 3 3 3 | 34 33 | (-) 32072 | -0.004052 |
|
||
| 6 2 1 1 | 15 4 2 3 | 31 34 | (-) 32183 | 0.003669 |
|
||
| 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | 0.004981 |
|
||
| 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | -0.005826 |
|
||
| 8 2 3 1 | 6 2 1 3 | 82 32 | (-) 32006 | -0.003789 |
|
||
| 2 2 5 1 | 3 1 2 2 | 102 16 | (-) 30202 | -0.003739 |
|
||
| 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | -0.003949 |
|
||
| 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | -0.003461 |
|
||
| 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | -0.008568 |
|
||
| 2 2 5 1 | 6 2 2 3 | 105 32 | (-) 32029 | -0.003642 |
|
||
| 2 2 5 1 | 10 3 1 3 | 94 33 | (-) 32132 | 0.003653 |
|
||
| 2 2 5 1 | 12 3 1 3 | 96 33 | (-) 32134 | 0.004090 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 49 | (+) 33863 | 0.003741 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.006674 |
|
||
| 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | 0.004978 |
|
||
| 8 1 3 2 | 7 7 1 1 | 83 52 | (-) 34287 | -0.003624 |
|
||
| 2 1 5 2 | 3 5 1 1 | 87 50 | (-) 34063 | -0.003497 |
|
||
| 2 1 5 2 | 12 5 2 1 | 111 50 | (+) 34087 | 0.005073 |
|
||
| 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | -0.007698 |
|
||
| 2 1 5 2 | 13 5 2 1 | 112 50 | (-) 34088 | 0.004852 |
|
||
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | -0.008588 |
|
||
| 2 1 5 2 | 11 6 2 1 | 110 51 | (-) 34200 | 0.004399 |
|
||
| 2 1 5 2 | 8 7 2 1 | 107 52 | (-) 34311 | -0.003804 |
|
||
| 2 1 5 2 | 6 8 2 1 | 105 53 | (-) 34423 | 0.004717 |
|
||
| 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | -0.005530 |
|
||
| 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | 0.004053 |
|
||
| 7 3 1 1 | 3 2 1 2 | 3 17 | (-) 42985 | -0.003731 |
|
||
| 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.004596 |
|
||
| 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 42997 | -0.004563 |
|
||
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | -0.008346 |
|
||
| 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | -0.006324 |
|
||
| 7 3 1 1 | 6 3 2 2 | 22 18 | (-) 43118 | 0.004116 |
|
||
| 7 3 1 1 | 2 3 3 3 | 34 33 | (-) 44840 | 0.004052 |
|
||
| 7 3 1 1 | 15 4 2 3 | 31 34 | (-) 44951 | -0.003669 |
|
||
| 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.004981 |
|
||
| 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | 0.005826 |
|
||
| 5 3 3 1 | 26 2 1 3 | 82 32 | (-) 44774 | 0.003789 |
|
||
| 3 3 5 1 | 3 1 2 2 | 102 16 | (-) 42970 | 0.003739 |
|
||
| 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.003949 |
|
||
| 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | 0.003461 |
|
||
| 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | -0.008568 |
|
||
| 3 3 5 1 | 14 2 2 3 | 113 32 | (-) 44805 | -0.003642 |
|
||
| 3 3 5 1 | 3 3 2 3 | 102 33 | (-) 44908 | -0.003653 |
|
||
| 3 3 5 1 | 5 3 2 3 | 104 33 | (-) 44910 | 0.004090 |
|
||
| 7 1 1 3 | 12 5 3 1 | 44 58 | (-) 47700 | 0.003497 |
|
||
| 7 1 1 3 | 8 7 3 1 | 40 60 | (-) 47924 | 0.003624 |
|
||
| 3 1 5 3 | 15 3 1 1 | 99 56 | (+) 47527 | -0.003741 |
|
||
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | 0.006674 |
|
||
| 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | -0.004978 |
|
||
| 3 1 5 3 | 11 5 1 1 | 95 58 | (+) 47751 | -0.005073 |
|
||
| 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | 0.007698 |
|
||
| 3 1 5 3 | 12 5 1 1 | 96 58 | (-) 47752 | -0.004852 |
|
||
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.008588 |
|
||
| 3 1 5 3 | 10 6 1 1 | 94 59 | (-) 47864 | 0.004399 |
|
||
| 3 1 5 3 | 7 7 1 1 | 91 60 | (-) 47975 | 0.003804 |
|
||
| 3 1 5 3 | 5 8 1 1 | 89 61 | (-) 48087 | -0.004717 |
|
||
| 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | -0.005530 |
|
||
| 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | -0.004053 |
|
||
| 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | -0.003856 |
|
||
| 7 4 2 1 | 9 8 1 3 | 33 24 | (-) 55615 | -0.004609 |
|
||
| 7 4 2 1 | 10 8 1 3 | 34 24 | (-) 55616 | -0.004135 |
|
||
| 6 4 3 1 | 1 8 1 3 | 41 24 | (-) 55623 | -0.005892 |
|
||
| 4 4 5 1 | 8 8 1 3 | 64 24 | (-) 55646 | 0.003466 |
|
||
| 4 4 5 1 | 3 8 2 3 | 67 24 | (-) 55649 | -0.005111 |
|
||
| 8 3 1 2 | 7 1 2 1 | 15 25 | (+) 55669 | -0.003495 |
|
||
| 8 3 1 2 | 7 1 2 1 | 15 25 | (-) 55669 | -0.005512 |
|
||
| 8 3 1 2 | 8 1 2 1 | 16 25 | (-) 55670 | -0.003827 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | 0.003856 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 40 | (-) 56735 | 0.004609 |
|
||
| 8 2 1 3 | 2 1 1 1 | 2 40 | (-) 56736 | 0.004135 |
|
||
| 8 2 1 3 | 1 1 2 1 | 9 40 | (-) 56743 | 0.005892 |
|
||
| 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | -0.007032 |
|
||
| 8 2 1 3 | 1 1 3 1 | 17 40 | (-) 56751 | -0.003466 |
|
||
| 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | 0.006334 |
|
||
| 8 2 1 3 | 4 1 3 1 | 20 40 | (-) 56754 | 0.005111 |
|
||
| 8 2 1 3 | 8 2 2 1 | 16 41 | (+) 56822 | 0.003522 |
|
||
| 6 2 3 3 | 15 1 1 1 | 55 40 | (+) 56789 | 0.003495 |
|
||
| 6 2 3 3 | 15 1 1 1 | 55 40 | (-) 56789 | 0.005512 |
|
||
| 6 2 3 3 | 16 1 1 1 | 56 40 | (-) 56790 | 0.003827 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9934
|
||
|
||
|
||
Printed all single excitations greater than 0.199280
|
||
|
||
|
||
Printed all double excitations greater than 0.003392
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.472050
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.472106 12.846646
|
||
|
||
Converged root to diff. -0.000056 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 1 -108.839903370596403
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.8466 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3213 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1675 % / 0.5112 %
|
||
|
||
||T1||/||T2|| : 12.0972
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 85 | | 0.638860 |
|
||
| 6 2 | 2 1 | 86 | | -0.276684 |
|
||
| 7 3 | 1 1 | 101 | | 0.638860 |
|
||
| 7 3 | 2 1 | 102 | | -0.276684 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 28 2 3 3 | 84 56 | (-) 9434 | 0.003607 |
|
||
| 6 1 2 1 | 15 2 1 3 | 99 56 | (-) 9449 | 0.003607 |
|
||
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | -0.007304 |
|
||
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | 0.008886 |
|
||
| 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | -0.006304 |
|
||
| 5 2 1 2 | 4 3 3 1 | 60 84 | (-) 14170 | -0.004924 |
|
||
| 5 2 1 2 | 7 3 3 1 | 63 84 | (-) 14173 | 0.003538 |
|
||
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | -0.005488 |
|
||
| 1 2 5 2 | 2 2 1 1 | 118 83 | (+) 14058 | 0.003498 |
|
||
| 1 2 5 2 | 3 2 1 1 | 119 83 | (+) 14059 | -0.003666 |
|
||
| 1 2 5 2 | 27 2 1 1 | 143 83 | (+) 14083 | -0.004562 |
|
||
| 1 2 5 2 | 1 2 2 1 | 144 83 | (+) 14084 | -0.003644 |
|
||
| 1 2 5 2 | 1 2 2 1 | 144 83 | (-) 14084 | 0.006025 |
|
||
| 1 2 5 2 | 3 2 2 1 | 146 83 | (-) 14086 | -0.004641 |
|
||
| 1 2 5 2 | 4 2 2 1 | 147 83 | (+) 14087 | 0.003509 |
|
||
| 1 2 5 2 | 4 2 2 1 | 147 83 | (-) 14087 | -0.003730 |
|
||
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.011558 |
|
||
| 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | 0.008137 |
|
||
| 1 2 5 2 | 18 5 1 1 | 134 86 | (-) 14584 | 0.003449 |
|
||
| 5 3 1 3 | 14 3 3 1 | 70 99 | (+) 16730 | -0.003498 |
|
||
| 5 3 1 3 | 15 3 3 1 | 71 99 | (+) 16731 | -0.003666 |
|
||
| 5 3 1 3 | 12 4 1 1 | 12 100 | (-) 16842 | -0.004924 |
|
||
| 5 3 1 3 | 15 4 1 1 | 15 100 | (-) 16845 | 0.003538 |
|
||
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | -0.005488 |
|
||
| 6 3 2 3 | 11 3 1 1 | 95 99 | (+) 16755 | -0.004562 |
|
||
| 6 3 2 3 | 12 3 1 1 | 96 99 | (+) 16756 | -0.003644 |
|
||
| 6 3 2 3 | 12 3 1 1 | 96 99 | (-) 16756 | 0.006025 |
|
||
| 6 3 2 3 | 14 3 1 1 | 98 99 | (-) 16758 | -0.004641 |
|
||
| 6 3 2 3 | 15 3 1 1 | 99 99 | (+) 16759 | 0.003509 |
|
||
| 6 3 2 3 | 15 3 1 1 | 99 99 | (-) 16759 | -0.003730 |
|
||
| 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | 0.008137 |
|
||
| 6 3 2 3 | 2 6 1 1 | 86 102 | (-) 17256 | 0.003449 |
|
||
| 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | -0.005180 |
|
||
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | 0.008886 |
|
||
| 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | 0.008178 |
|
||
| 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | -0.006304 |
|
||
| 1 3 5 3 | 10 3 1 1 | 126 99 | (+) 16786 | -0.005241 |
|
||
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | 0.011558 |
|
||
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | -0.007304 |
|
||
| 1 3 5 3 | 3 4 1 1 | 119 100 | (+) 16949 | -0.003823 |
|
||
| 1 3 5 3 | 4 4 1 1 | 120 100 | (+) 16950 | -0.003592 |
|
||
| 1 3 5 3 | 5 4 1 1 | 121 100 | (+) 16951 | 0.004814 |
|
||
| 5 5 1 5 | 8 3 1 2 | 8 142 | (-) 23978 | -0.004024 |
|
||
| 5 5 1 5 | 10 3 1 2 | 10 142 | (-) 23980 | 0.003570 |
|
||
| 1 5 5 5 | 20 2 2 2 | 163 141 | (-) 23963 | -0.004024 |
|
||
| 1 5 5 5 | 22 2 2 2 | 165 141 | (-) 23965 | 0.003570 |
|
||
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 30217 | -0.003658 |
|
||
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | 0.008189 |
|
||
| 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | 0.006033 |
|
||
| 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.008189 |
|
||
| 6 2 1 1 | 10 2 3 2 | 42 17 | (-) 30256 | -0.006033 |
|
||
| 6 2 1 1 | 14 3 1 2 | 14 18 | (-) 30342 | -0.004213 |
|
||
| 6 2 1 1 | 7 3 3 2 | 39 18 | (-) 30367 | 0.004213 |
|
||
| 6 2 1 1 | 9 3 1 3 | 9 33 | (-) 32047 | -0.008667 |
|
||
| 6 2 1 1 | 11 3 1 3 | 11 33 | (-) 32049 | -0.003605 |
|
||
| 6 2 1 1 | 2 3 3 3 | 34 33 | (-) 32072 | 0.003884 |
|
||
| 6 2 1 1 | 7 4 1 3 | 7 34 | (-) 32159 | 0.004017 |
|
||
| 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.005080 |
|
||
| 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | 0.005627 |
|
||
| 8 2 3 1 | 6 2 1 3 | 82 32 | (-) 32006 | 0.003518 |
|
||
| 2 2 5 1 | 3 1 2 2 | 102 16 | (-) 30202 | 0.003595 |
|
||
| 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | 0.003343 |
|
||
| 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | 0.008667 |
|
||
| 2 2 5 1 | 6 2 2 3 | 105 32 | (-) 32029 | 0.003605 |
|
||
| 2 2 5 1 | 12 3 1 3 | 96 33 | (-) 32134 | -0.004017 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 49 | (+) 33863 | -0.003567 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | 0.005349 |
|
||
| 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | -0.004204 |
|
||
| 2 1 5 2 | 12 5 2 1 | 111 50 | (+) 34087 | -0.004560 |
|
||
| 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | 0.007245 |
|
||
| 2 1 5 2 | 13 5 2 1 | 112 50 | (-) 34088 | -0.004692 |
|
||
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.008749 |
|
||
| 2 1 5 2 | 11 6 2 1 | 110 51 | (-) 34200 | -0.004484 |
|
||
| 2 1 5 2 | 8 7 2 1 | 107 52 | (-) 34311 | 0.003856 |
|
||
| 2 1 5 2 | 9 7 2 1 | 108 52 | (+) 34312 | 0.003420 |
|
||
| 2 1 5 2 | 6 8 2 1 | 105 53 | (-) 34423 | -0.004525 |
|
||
| 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | 0.005569 |
|
||
| 2 1 5 2 | 3 10 2 1 | 102 55 | (-) 34648 | -0.003438 |
|
||
| 6 4 1 3 | 10 4 1 1 | 10 76 | (+) 36950 | 0.006045 |
|
||
| 6 4 1 3 | 8 5 1 1 | 8 77 | (+) 37062 | 0.003439 |
|
||
| 5 4 2 3 | 11 4 1 1 | 59 76 | (-) 36999 | 0.008749 |
|
||
| 5 4 2 3 | 12 4 1 1 | 60 76 | (-) 37000 | -0.004484 |
|
||
| 5 4 2 3 | 9 5 1 1 | 57 77 | (-) 37111 | 0.005569 |
|
||
| 5 4 2 3 | 10 5 1 1 | 58 77 | (-) 37112 | -0.003438 |
|
||
| 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | -0.004062 |
|
||
| 6 6 1 5 | 5 7 1 2 | 5 103 | (-) 40023 | 0.003358 |
|
||
| 7 3 1 1 | 3 2 1 2 | 3 17 | (-) 42985 | -0.003658 |
|
||
| 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.008189 |
|
||
| 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 42997 | -0.006033 |
|
||
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | -0.008189 |
|
||
| 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | -0.006033 |
|
||
| 7 3 1 1 | 12 3 1 2 | 12 18 | (-) 43108 | 0.004213 |
|
||
| 7 3 1 1 | 6 3 2 2 | 22 18 | (-) 43118 | 0.004213 |
|
||
| 7 3 1 1 | 2 3 3 3 | 34 33 | (-) 44840 | 0.003884 |
|
||
| 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.005080 |
|
||
| 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | 0.005627 |
|
||
| 5 3 3 1 | 26 2 1 3 | 82 32 | (-) 44774 | 0.003518 |
|
||
| 3 3 5 1 | 3 1 2 2 | 102 16 | (-) 42970 | 0.003595 |
|
||
| 3 3 5 1 | 12 2 1 3 | 96 32 | (-) 44788 | -0.008667 |
|
||
| 3 3 5 1 | 14 2 1 3 | 98 32 | (-) 44790 | -0.003605 |
|
||
| 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | 0.003343 |
|
||
| 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | -0.008667 |
|
||
| 3 3 5 1 | 14 2 2 3 | 113 32 | (-) 44805 | -0.003605 |
|
||
| 3 3 5 1 | 10 3 1 3 | 94 33 | (-) 44900 | 0.004017 |
|
||
| 3 3 5 1 | 5 3 2 3 | 104 33 | (-) 44910 | 0.004017 |
|
||
| 7 4 1 2 | 1 4 1 1 | 1 49 | (-) 46631 | 0.008749 |
|
||
| 7 4 1 2 | 2 4 1 1 | 2 49 | (-) 46632 | -0.004484 |
|
||
| 3 4 5 2 | 14 4 2 1 | 113 49 | (-) 46743 | 0.005569 |
|
||
| 3 4 5 2 | 15 4 2 1 | 114 49 | (-) 46744 | -0.003438 |
|
||
| 7 1 1 3 | 10 6 3 1 | 42 59 | (+) 47812 | 0.006045 |
|
||
| 7 1 1 3 | 2 10 3 1 | 34 63 | (+) 48260 | 0.003439 |
|
||
| 3 1 5 3 | 15 3 1 1 | 99 56 | (+) 47527 | -0.003567 |
|
||
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | 0.005349 |
|
||
| 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | -0.004204 |
|
||
| 3 1 5 3 | 11 5 1 1 | 95 58 | (+) 47751 | -0.004560 |
|
||
| 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | 0.007245 |
|
||
| 3 1 5 3 | 12 5 1 1 | 96 58 | (-) 47752 | -0.004692 |
|
||
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.008749 |
|
||
| 3 1 5 3 | 10 6 1 1 | 94 59 | (-) 47864 | 0.004484 |
|
||
| 3 1 5 3 | 7 7 1 1 | 91 60 | (-) 47975 | 0.003856 |
|
||
| 3 1 5 3 | 8 7 1 1 | 92 60 | (+) 47976 | 0.003420 |
|
||
| 3 1 5 3 | 5 8 1 1 | 89 61 | (-) 48087 | -0.004525 |
|
||
| 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | -0.005569 |
|
||
| 3 1 5 3 | 2 10 1 1 | 86 63 | (-) 48312 | 0.003438 |
|
||
| 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | -0.004062 |
|
||
| 7 7 1 5 | 5 7 1 2 | 5 103 | (-) 52791 | 0.003358 |
|
||
| 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | -0.003498 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | -0.003498 |
|
||
| 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | 0.005180 |
|
||
| 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | -0.008178 |
|
||
| 8 2 1 3 | 5 1 3 1 | 21 40 | (+) 56755 | 0.005241 |
|
||
| 8 2 1 3 | 7 2 2 1 | 15 41 | (+) 56821 | 0.003823 |
|
||
| 8 2 1 3 | 8 2 2 1 | 16 41 | (+) 56822 | 0.003592 |
|
||
| 8 2 1 3 | 1 2 3 1 | 17 41 | (+) 56823 | -0.004814 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9866
|
||
|
||
|
||
Printed all single excitations greater than 0.199320
|
||
|
||
|
||
Printed all double excitations greater than 0.003295
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 54236
|
||
Converging for 3 roots.
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.748153
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4665888943 12.6965296701
|
||
2 0.6948662855 18.9082734699
|
||
3 0.7403383479 20.1456312314
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -108.845420045978003
|
||
@@ 6 2 -108.617142654726820
|
||
@@ 6 3 -108.571670592301672
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.6965 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.2643 %
|
||
|
||
Double Excitation Contribution : 6.7357 %
|
||
|
||
||T1||/||T2|| : 3.7211
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 3 | 33 | | 0.922232 |
|
||
| 6 1 | 2 3 | 34 | | -0.268421 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.082045 |
|
||
| 5 1 1 2 | 19 23 1 1 | 19 68 | 11409 | -0.055905 |
|
||
| 6 1 2 2 | 13 12 1 1 | 97 57 | 9617 | -0.070287 |
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.126558 |
|
||
| 1 1 5 2 | 13 11 2 1 | 156 56 | 9506 | -0.053640 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9779
|
||
|
||
Printed all single excitations greater than 0.193147
|
||
|
||
Printed all double excitations greater than 0.051906
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.9083 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.2508 %
|
||
|
||
Double Excitation Contribution : 7.7492 %
|
||
|
||
||T1||/||T2|| : 3.4503
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 2 | 100 | | 0.947979 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 3 12 2 1 | 31 57 | 9551 | -0.066850 |
|
||
| 5 1 1 2 | 11 22 1 1 | 11 67 | 11231 | 0.097765 |
|
||
| 6 1 2 2 | 5 11 1 1 | 89 56 | 9439 | 0.094483 |
|
||
| 1 1 5 2 | 7 22 1 1 | 123 67 | 11343 | -0.067844 |
|
||
| 5 6 1 5 | 11 15 3 1 | 67 95 | 16047 | -0.059053 |
|
||
| 5 5 2 5 | 10 7 1 2 | 58 146 | 35628 | -0.074765 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9671
|
||
|
||
Printed all single excitations greater than 0.192095
|
||
|
||
Printed all double excitations greater than 0.055675
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.1456 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.6407 %
|
||
|
||
Double Excitation Contribution : 5.3593 %
|
||
|
||
||T1||/||T2|| : 4.2023
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 49 | | 0.963424 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.051943 |
|
||
| 6 1 1 1 | 12 22 1 2 | 12 49 | 24524 | 0.052527 |
|
||
| 6 1 1 1 | 4 18 1 3 | 4 72 | 27138 | -0.063823 |
|
||
| 6 1 1 1 | 3 18 2 3 | 19 72 | 27153 | -0.056582 |
|
||
| 5 1 2 1 | 14 18 1 3 | 62 72 | 27196 | 0.070101 |
|
||
| 5 1 2 1 | 16 18 1 3 | 64 72 | 27198 | 0.047425 |
|
||
| 2 1 5 1 | 7 17 1 3 | 91 71 | 27111 | -0.056134 |
|
||
| 2 1 5 1 | 8 17 1 3 | 92 71 | 27112 | -0.049959 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9766
|
||
|
||
Printed all single excitations greater than 0.194567
|
||
|
||
Printed all double excitations greater than 0.046300
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.740338
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.466596 12.696732
|
||
2 0.694872 18.908424
|
||
3 0.740359 20.146198
|
||
|
||
Converged root to diff. -0.000021 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 3 -108.571649751761228
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.6967 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.2673 %
|
||
|
||
Double Excitation Contribution : 6.7327 %
|
||
|
||
||T1||/||T2|| : 3.7219
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 3 | 33 | | 0.922249 |
|
||
| 6 1 | 2 3 | 34 | | -0.268418 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.082017 |
|
||
| 5 1 1 2 | 19 23 1 1 | 19 68 | 11409 | -0.055894 |
|
||
| 6 1 2 2 | 13 12 1 1 | 97 57 | 9617 | -0.070276 |
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.126527 |
|
||
| 1 1 5 2 | 13 11 2 1 | 156 56 | 9506 | -0.053633 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9779
|
||
|
||
Printed all single excitations greater than 0.193150
|
||
|
||
Printed all double excitations greater than 0.051895
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.9084 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.2557 %
|
||
|
||
Double Excitation Contribution : 7.7443 %
|
||
|
||
||T1||/||T2|| : 3.4515
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 2 | 100 | | 0.948008 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 3 12 2 1 | 31 57 | 9551 | -0.066836 |
|
||
| 5 1 1 2 | 11 22 1 1 | 11 67 | 11231 | 0.097725 |
|
||
| 6 1 2 2 | 5 11 1 1 | 89 56 | 9439 | 0.094443 |
|
||
| 1 1 5 2 | 7 22 1 1 | 123 67 | 11343 | -0.067829 |
|
||
| 5 6 1 5 | 11 15 3 1 | 67 95 | 16047 | -0.059013 |
|
||
| 5 5 2 5 | 10 7 1 2 | 58 146 | 35628 | -0.074721 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9671
|
||
|
||
Printed all single excitations greater than 0.192100
|
||
|
||
Printed all double excitations greater than 0.055657
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.1462 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.6441 %
|
||
|
||
Double Excitation Contribution : 5.3559 %
|
||
|
||
||T1||/||T2|| : 4.2037
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 49 | | 0.963440 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.051922 |
|
||
| 6 1 1 1 | 12 22 1 2 | 12 49 | 24524 | 0.052505 |
|
||
| 6 1 1 1 | 4 18 1 3 | 4 72 | 27138 | -0.063792 |
|
||
| 6 1 1 1 | 3 18 2 3 | 19 72 | 27153 | -0.056553 |
|
||
| 5 1 2 1 | 14 18 1 3 | 62 72 | 27196 | 0.070071 |
|
||
| 5 1 2 1 | 16 18 1 3 | 64 72 | 27198 | 0.047415 |
|
||
| 2 1 5 1 | 7 17 1 3 | 91 71 | 27111 | -0.056104 |
|
||
| 2 1 5 1 | 8 17 1 3 | 92 71 | 27112 | -0.049933 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9766
|
||
|
||
Printed all single excitations greater than 0.194570
|
||
|
||
Printed all double excitations greater than 0.046286
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.694872
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.466630 12.697653
|
||
2 0.694893 18.909013
|
||
|
||
Converged root to diff. -0.000022 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 2 -108.617115465934205
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.6977 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.2884 %
|
||
|
||
Double Excitation Contribution : 6.7116 %
|
||
|
||
||T1||/||T2|| : 3.7282
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 3 | 33 | | 0.922362 |
|
||
| 6 1 | 2 3 | 34 | | -0.268418 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.081819 |
|
||
| 5 1 1 2 | 19 23 1 1 | 19 68 | 11409 | -0.055815 |
|
||
| 6 1 2 2 | 13 12 1 1 | 97 57 | 9617 | -0.070186 |
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.126260 |
|
||
| 1 1 5 2 | 13 11 2 1 | 156 56 | 9506 | -0.053551 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9779
|
||
|
||
Printed all single excitations greater than 0.193172
|
||
|
||
Printed all double excitations greater than 0.051813
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.9090 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.2894 %
|
||
|
||
Double Excitation Contribution : 7.7106 %
|
||
|
||
||T1||/||T2|| : 3.4596
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 2 | 100 | | 0.948194 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 3 12 2 1 | 31 57 | 9551 | -0.066730 |
|
||
| 5 1 1 2 | 11 22 1 1 | 11 67 | 11231 | 0.097414 |
|
||
| 6 1 2 2 | 5 11 1 1 | 89 56 | 9439 | 0.094159 |
|
||
| 1 1 5 2 | 7 22 1 1 | 123 67 | 11343 | -0.067713 |
|
||
| 5 6 1 5 | 11 15 3 1 | 67 95 | 16047 | -0.058826 |
|
||
| 5 5 2 5 | 10 7 1 2 | 58 146 | 35628 | -0.074439 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9672
|
||
|
||
Printed all single excitations greater than 0.192135
|
||
|
||
Printed all double excitations greater than 0.055536
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.466630
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.466809 12.702515
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.466809
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.466809 12.702513
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 1 -108.845200145456147
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.7025 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.3832 %
|
||
|
||
Double Excitation Contribution : 6.6168 %
|
||
|
||
||T1||/||T2|| : 3.7567
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 3 | 33 | | 0.922871 |
|
||
| 6 1 | 2 3 | 34 | | -0.268408 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.080966 |
|
||
| 5 1 1 2 | 19 23 1 1 | 19 68 | 11409 | -0.055453 |
|
||
| 6 1 2 2 | 13 12 1 1 | 97 57 | 9617 | -0.069761 |
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.125074 |
|
||
| 1 1 5 2 | 13 11 2 1 | 156 56 | 9506 | -0.053186 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9781
|
||
|
||
Printed all single excitations greater than 0.193270
|
||
|
||
Printed all double excitations greater than 0.051446
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 108358
|
||
Converging for 3 roots.
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.742487
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4146652958 11.2836166820
|
||
2 0.6866222134 18.6839408571
|
||
3 0.7353752216 20.0105776928
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -108.897343644470823
|
||
@@ 6 2 -108.625386726805033
|
||
@@ 6 3 -108.576633718673520
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.2836 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5764 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2781 % / 1.1455 %
|
||
|
||
||T1||/||T2|| : 8.3213
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 3 | 33 | | 0.932762 |
|
||
| 6 1 | 2 3 | 34 | | -0.327265 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.044447 |
|
||
| 5 1 1 2 | 19 23 1 1 | 19 68 | (-) 11409 | -0.030151 |
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | 0.024125 |
|
||
| 6 1 3 3 | 1 11 1 1 | 41 64 | (+) 50635 | -0.024374 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9906
|
||
|
||
|
||
Printed all single excitations greater than 0.198571
|
||
|
||
|
||
Printed all double excitations greater than 0.023863
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.6839 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8227 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3063 % / 1.8710 %
|
||
|
||
||T1||/||T2|| : 6.7029
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 2 | 100 | | 0.949391 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 3 12 2 1 | 31 57 | (-) 9551 | -0.032131 |
|
||
| 5 1 1 2 | 11 22 1 1 | 11 67 | (-) 11231 | 0.047300 |
|
||
| 6 1 2 2 | 5 11 1 1 | 89 56 | (-) 9439 | 0.047560 |
|
||
| 1 1 5 2 | 7 22 1 1 | 123 67 | (-) 11343 | -0.033002 |
|
||
| 5 1 2 1 | 20 21 1 2 | 68 48 | (-) 24466 | 0.031980 |
|
||
| 5 5 2 5 | 10 7 1 2 | 58 146 | (-) 35628 | 0.041130 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9543
|
||
|
||
|
||
Printed all single excitations greater than 0.197811
|
||
|
||
|
||
Printed all double excitations greater than 0.029511
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.0106 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2252 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3987 % / 1.3761 %
|
||
|
||
||T1||/||T2|| : 7.4393
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 49 | | 0.963426 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 1 1 | 12 22 1 2 | 12 49 | (-) 24524 | 0.031026 |
|
||
| 6 1 1 1 | 4 18 1 3 | 4 72 | (-) 27138 | 0.032608 |
|
||
| 6 1 1 1 | 3 18 2 3 | 19 72 | (-) 27153 | 0.028283 |
|
||
| 2 1 5 1 | 7 17 1 3 | 91 71 | (-) 27111 | 0.028871 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9653
|
||
|
||
|
||
Printed all single excitations greater than 0.198217
|
||
|
||
|
||
Printed all double excitations greater than 0.026645
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.735375
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.414660 11.283485
|
||
2 0.686606 18.683490
|
||
3 0.735373 20.010514
|
||
|
||
Converged root to diff. 0.000002 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 3 -108.576636066700516
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.2835 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5764 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2781 % / 1.1455 %
|
||
|
||
||T1||/||T2|| : 8.3213
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 3 | 33 | | 0.932763 |
|
||
| 6 1 | 2 3 | 34 | | -0.327263 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.044447 |
|
||
| 5 1 1 2 | 19 23 1 1 | 19 68 | (-) 11409 | -0.030151 |
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | 0.024125 |
|
||
| 6 1 3 3 | 1 11 1 1 | 41 64 | (+) 50635 | -0.024374 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9906
|
||
|
||
|
||
Printed all single excitations greater than 0.198571
|
||
|
||
|
||
Printed all double excitations greater than 0.023863
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.6835 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8227 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3063 % / 1.8710 %
|
||
|
||
||T1||/||T2|| : 6.7029
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 2 | 100 | | 0.949405 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 3 12 2 1 | 31 57 | (-) 9551 | -0.032132 |
|
||
| 5 1 1 2 | 11 22 1 1 | 11 67 | (-) 11231 | 0.047300 |
|
||
| 6 1 2 2 | 5 11 1 1 | 89 56 | (-) 9439 | 0.047560 |
|
||
| 1 1 5 2 | 7 22 1 1 | 123 67 | (-) 11343 | -0.033002 |
|
||
| 5 1 2 1 | 20 21 1 2 | 68 48 | (-) 24466 | 0.031981 |
|
||
| 5 5 2 5 | 10 7 1 2 | 58 146 | (-) 35628 | 0.041131 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9543
|
||
|
||
|
||
Printed all single excitations greater than 0.197811
|
||
|
||
|
||
Printed all double excitations greater than 0.029511
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.0105 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2252 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3987 % / 1.3761 %
|
||
|
||
||T1||/||T2|| : 7.4394
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 49 | | 0.963438 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 1 1 | 12 22 1 2 | 12 49 | (-) 24524 | 0.031026 |
|
||
| 6 1 1 1 | 4 18 1 3 | 4 72 | (-) 27138 | 0.032608 |
|
||
| 6 1 1 1 | 3 18 2 3 | 19 72 | (-) 27153 | 0.028283 |
|
||
| 2 1 5 1 | 7 17 1 3 | 91 71 | (-) 27111 | 0.028871 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9653
|
||
|
||
|
||
Printed all single excitations greater than 0.198217
|
||
|
||
|
||
Printed all double excitations greater than 0.026644
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.686606
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.414713 11.284926
|
||
2 0.686642 18.684476
|
||
|
||
Converged root to diff. -0.000036 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 2 -108.625367063939123
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.2849 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5810 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2773 % / 1.1417 %
|
||
|
||
||T1||/||T2|| : 8.3349
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 3 | 33 | | 0.932803 |
|
||
| 6 1 | 2 3 | 34 | | -0.327221 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.044340 |
|
||
| 5 1 1 2 | 19 23 1 1 | 19 68 | (-) 11409 | -0.030106 |
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | 0.024071 |
|
||
| 6 1 3 3 | 1 11 1 1 | 41 64 | (+) 50635 | -0.024311 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9906
|
||
|
||
|
||
Printed all single excitations greater than 0.198576
|
||
|
||
|
||
Printed all double excitations greater than 0.023825
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.6845 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8335 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3047 % / 1.8618 %
|
||
|
||
||T1||/||T2|| : 6.7199
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 2 | 100 | | 0.949493 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 3 12 2 1 | 31 57 | (-) 9551 | -0.032076 |
|
||
| 5 1 1 2 | 11 22 1 1 | 11 67 | (-) 11231 | 0.047137 |
|
||
| 6 1 2 2 | 5 11 1 1 | 89 56 | (-) 9439 | 0.047403 |
|
||
| 1 1 5 2 | 7 22 1 1 | 123 67 | (-) 11343 | -0.032942 |
|
||
| 5 1 2 1 | 20 21 1 2 | 68 48 | (-) 24466 | 0.031872 |
|
||
| 5 5 2 5 | 10 7 1 2 | 58 146 | (-) 35628 | 0.040960 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9544
|
||
|
||
|
||
Printed all single excitations greater than 0.197822
|
||
|
||
|
||
Printed all double excitations greater than 0.029438
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.414713
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.414955 11.291490
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.414955
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.414955 11.291493
|
||
|
||
Converged root to diff. -0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 1 -108.897054185564429
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.2915 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6016 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2737 % / 1.1247 %
|
||
|
||
||T1||/||T2|| : 8.3972
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 3 | 33 | | 0.932971 |
|
||
| 6 1 | 2 3 | 34 | | -0.327062 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.043843 |
|
||
| 5 1 1 2 | 19 23 1 1 | 19 68 | (-) 11409 | -0.029887 |
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | 0.023834 |
|
||
| 6 1 3 3 | 1 11 1 1 | 41 64 | (+) 50635 | -0.024019 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9906
|
||
|
||
|
||
Printed all single excitations greater than 0.198597
|
||
|
||
|
||
Printed all double excitations greater than 0.023650
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 54236
|
||
Converging for 3 roots.
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.748153
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4665888943 12.6965296701
|
||
2 0.6948662855 18.9082734699
|
||
3 0.7403383479 20.1456312314
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -108.845420045978017
|
||
@@ 7 2 -108.617142654726479
|
||
@@ 7 3 -108.571670592301757
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.6965 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.2643 %
|
||
|
||
Double Excitation Contribution : 6.7357 %
|
||
|
||
||T1||/||T2|| : 3.7211
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 3 | 33 | | 0.922232 |
|
||
| 7 1 | 2 3 | 34 | | -0.268421 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.126558 |
|
||
| 5 1 1 3 | 22 14 3 1 | 78 67 | 11298 | -0.053640 |
|
||
| 5 1 1 3 | 19 15 1 1 | 19 68 | 11409 | -0.070287 |
|
||
| 6 1 2 3 | 13 4 1 1 | 97 57 | 9617 | -0.055905 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.082045 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9779
|
||
|
||
Printed all single excitations greater than 0.193147
|
||
|
||
Printed all double excitations greater than 0.051906
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.9083 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.2508 %
|
||
|
||
Double Excitation Contribution : 7.7492 %
|
||
|
||
||T1||/||T2|| : 3.4503
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 2 | 100 | | 0.947979 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 3 4 2 1 | 31 57 | 9551 | -0.067844 |
|
||
| 5 1 1 3 | 11 14 1 1 | 11 67 | 11231 | 0.094483 |
|
||
| 6 1 2 3 | 5 3 1 1 | 89 56 | 9439 | 0.097765 |
|
||
| 1 1 5 3 | 7 14 1 1 | 123 67 | 11343 | -0.066850 |
|
||
| 5 7 1 5 | 11 15 3 1 | 67 95 | 16047 | -0.059053 |
|
||
| 5 5 3 5 | 2 7 1 2 | 58 146 | 43608 | -0.074765 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9671
|
||
|
||
Printed all single excitations greater than 0.192095
|
||
|
||
Printed all double excitations greater than 0.055675
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.1456 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.6407 %
|
||
|
||
Double Excitation Contribution : 5.3593 %
|
||
|
||
||T1||/||T2|| : 4.2023
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 57 | | 0.963424 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.051943 |
|
||
| 7 1 1 1 | 12 22 1 2 | 12 49 | 32504 | 0.052527 |
|
||
| 7 2 1 2 | 14 3 2 1 | 30 84 | 36512 | 0.070101 |
|
||
| 7 2 1 2 | 16 3 2 1 | 32 84 | 36514 | 0.047425 |
|
||
| 5 2 3 2 | 3 2 1 1 | 59 83 | 36427 | -0.056134 |
|
||
| 5 2 3 2 | 4 2 1 1 | 60 83 | 36428 | -0.049959 |
|
||
| 3 2 5 2 | 2 2 1 1 | 86 83 | 36454 | -0.056582 |
|
||
| 3 2 5 2 | 2 2 2 1 | 101 83 | 36469 | -0.063823 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9766
|
||
|
||
Printed all single excitations greater than 0.194567
|
||
|
||
Printed all double excitations greater than 0.046300
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.740338
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.466596 12.696732
|
||
2 0.694872 18.908424
|
||
3 0.740359 20.146198
|
||
|
||
Converged root to diff. -0.000021 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 3 -108.571649751761214
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.6967 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.2673 %
|
||
|
||
Double Excitation Contribution : 6.7327 %
|
||
|
||
||T1||/||T2|| : 3.7219
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 3 | 33 | | 0.922249 |
|
||
| 7 1 | 2 3 | 34 | | -0.268418 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.126527 |
|
||
| 5 1 1 3 | 22 14 3 1 | 78 67 | 11298 | -0.053633 |
|
||
| 5 1 1 3 | 19 15 1 1 | 19 68 | 11409 | -0.070276 |
|
||
| 6 1 2 3 | 13 4 1 1 | 97 57 | 9617 | -0.055894 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.082017 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9779
|
||
|
||
Printed all single excitations greater than 0.193150
|
||
|
||
Printed all double excitations greater than 0.051895
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.9084 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.2557 %
|
||
|
||
Double Excitation Contribution : 7.7443 %
|
||
|
||
||T1||/||T2|| : 3.4515
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 2 | 100 | | 0.948008 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 3 4 2 1 | 31 57 | 9551 | -0.067829 |
|
||
| 5 1 1 3 | 11 14 1 1 | 11 67 | 11231 | 0.094443 |
|
||
| 6 1 2 3 | 5 3 1 1 | 89 56 | 9439 | 0.097725 |
|
||
| 1 1 5 3 | 7 14 1 1 | 123 67 | 11343 | -0.066836 |
|
||
| 5 7 1 5 | 11 15 3 1 | 67 95 | 16047 | -0.059013 |
|
||
| 5 5 3 5 | 2 7 1 2 | 58 146 | 43608 | -0.074721 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9671
|
||
|
||
Printed all single excitations greater than 0.192100
|
||
|
||
Printed all double excitations greater than 0.055657
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.1462 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.6441 %
|
||
|
||
Double Excitation Contribution : 5.3559 %
|
||
|
||
||T1||/||T2|| : 4.2037
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 57 | | 0.963440 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.051922 |
|
||
| 7 1 1 1 | 12 22 1 2 | 12 49 | 32504 | 0.052505 |
|
||
| 7 2 1 2 | 14 3 2 1 | 30 84 | 36512 | 0.070071 |
|
||
| 7 2 1 2 | 16 3 2 1 | 32 84 | 36514 | 0.047415 |
|
||
| 5 2 3 2 | 3 2 1 1 | 59 83 | 36427 | -0.056104 |
|
||
| 5 2 3 2 | 4 2 1 1 | 60 83 | 36428 | -0.049933 |
|
||
| 3 2 5 2 | 2 2 1 1 | 86 83 | 36454 | -0.056553 |
|
||
| 3 2 5 2 | 2 2 2 1 | 101 83 | 36469 | -0.063792 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9766
|
||
|
||
Printed all single excitations greater than 0.194570
|
||
|
||
Printed all double excitations greater than 0.046286
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.694872
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.466630 12.697653
|
||
2 0.694893 18.909013
|
||
|
||
Converged root to diff. -0.000022 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 2 -108.617115465933878
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.6977 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.2884 %
|
||
|
||
Double Excitation Contribution : 6.7116 %
|
||
|
||
||T1||/||T2|| : 3.7282
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 3 | 33 | | 0.922362 |
|
||
| 7 1 | 2 3 | 34 | | -0.268418 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.126260 |
|
||
| 5 1 1 3 | 22 14 3 1 | 78 67 | 11298 | -0.053551 |
|
||
| 5 1 1 3 | 19 15 1 1 | 19 68 | 11409 | -0.070186 |
|
||
| 6 1 2 3 | 13 4 1 1 | 97 57 | 9617 | -0.055815 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.081819 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9779
|
||
|
||
Printed all single excitations greater than 0.193172
|
||
|
||
Printed all double excitations greater than 0.051813
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.9090 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.2894 %
|
||
|
||
Double Excitation Contribution : 7.7106 %
|
||
|
||
||T1||/||T2|| : 3.4596
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 2 | 100 | | 0.948194 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 3 4 2 1 | 31 57 | 9551 | -0.067713 |
|
||
| 5 1 1 3 | 11 14 1 1 | 11 67 | 11231 | 0.094159 |
|
||
| 6 1 2 3 | 5 3 1 1 | 89 56 | 9439 | 0.097414 |
|
||
| 1 1 5 3 | 7 14 1 1 | 123 67 | 11343 | -0.066730 |
|
||
| 5 7 1 5 | 11 15 3 1 | 67 95 | 16047 | -0.058826 |
|
||
| 5 5 3 5 | 2 7 1 2 | 58 146 | 43608 | -0.074439 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9672
|
||
|
||
Printed all single excitations greater than 0.192135
|
||
|
||
Printed all double excitations greater than 0.055536
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.466630
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.466809 12.702515
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.466809
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.466809 12.702513
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 1 -108.845200145456147
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.7025 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.3832 %
|
||
|
||
Double Excitation Contribution : 6.6168 %
|
||
|
||
||T1||/||T2|| : 3.7567
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 3 | 33 | | 0.922871 |
|
||
| 7 1 | 2 3 | 34 | | -0.268408 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.125074 |
|
||
| 5 1 1 3 | 22 14 3 1 | 78 67 | 11298 | -0.053186 |
|
||
| 5 1 1 3 | 19 15 1 1 | 19 68 | 11409 | -0.069761 |
|
||
| 6 1 2 3 | 13 4 1 1 | 97 57 | 9617 | -0.055453 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.080966 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9781
|
||
|
||
Printed all single excitations greater than 0.193270
|
||
|
||
Printed all double excitations greater than 0.051446
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 108358
|
||
Converging for 3 roots.
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.742487
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4146652958 11.2836166820
|
||
2 0.6866222134 18.6839408571
|
||
3 0.7353752216 20.0105776928
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -108.897343644470823
|
||
@@ 7 2 -108.625386726804734
|
||
@@ 7 3 -108.576633718673506
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.2836 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5764 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2781 % / 1.1455 %
|
||
|
||
||T1||/||T2|| : 8.3213
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 3 | 33 | | 0.932762 |
|
||
| 7 1 | 2 3 | 34 | | -0.327265 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | 0.024125 |
|
||
| 6 1 2 3 | 13 4 1 1 | 97 57 | (-) 9617 | -0.030151 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | (+) 9505 | 0.024374 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.044447 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9906
|
||
|
||
|
||
Printed all single excitations greater than 0.198571
|
||
|
||
|
||
Printed all double excitations greater than 0.023863
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.6839 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8227 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3063 % / 1.8710 %
|
||
|
||
||T1||/||T2|| : 6.7029
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 2 | 100 | | 0.949391 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 3 4 2 1 | 31 57 | (-) 9551 | -0.033002 |
|
||
| 5 1 1 3 | 11 14 1 1 | 11 67 | (-) 11231 | 0.047560 |
|
||
| 6 1 2 3 | 5 3 1 1 | 89 56 | (-) 9439 | 0.047300 |
|
||
| 1 1 5 3 | 7 14 1 1 | 123 67 | (-) 11343 | -0.032131 |
|
||
| 5 1 3 1 | 27 21 1 2 | 83 48 | (-) 32461 | 0.031980 |
|
||
| 5 5 3 5 | 2 7 1 2 | 58 146 | (-) 43608 | 0.041130 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9543
|
||
|
||
|
||
Printed all single excitations greater than 0.197811
|
||
|
||
|
||
Printed all double excitations greater than 0.029511
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.0106 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2252 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3987 % / 1.3761 %
|
||
|
||
||T1||/||T2|| : 7.4393
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 57 | | 0.963426 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 1 1 | 12 22 1 2 | 12 49 | (-) 32504 | 0.031026 |
|
||
| 5 2 3 2 | 3 2 1 1 | 59 83 | (-) 36427 | 0.028871 |
|
||
| 3 2 5 2 | 2 2 1 1 | 86 83 | (-) 36454 | 0.028283 |
|
||
| 3 2 5 2 | 2 2 2 1 | 101 83 | (-) 36469 | 0.032608 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9653
|
||
|
||
|
||
Printed all single excitations greater than 0.198217
|
||
|
||
|
||
Printed all double excitations greater than 0.026645
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.735375
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.414660 11.283485
|
||
2 0.686606 18.683490
|
||
3 0.735373 20.010514
|
||
|
||
Converged root to diff. 0.000002 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 3 -108.576636066700502
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.2835 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5764 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2781 % / 1.1455 %
|
||
|
||
||T1||/||T2|| : 8.3213
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 3 | 33 | | 0.932763 |
|
||
| 7 1 | 2 3 | 34 | | -0.327263 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | 0.024125 |
|
||
| 6 1 2 3 | 13 4 1 1 | 97 57 | (-) 9617 | -0.030151 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | (+) 9505 | 0.024374 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.044447 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9906
|
||
|
||
|
||
Printed all single excitations greater than 0.198571
|
||
|
||
|
||
Printed all double excitations greater than 0.023863
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.6835 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8227 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3063 % / 1.8710 %
|
||
|
||
||T1||/||T2|| : 6.7029
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 2 | 100 | | 0.949405 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 3 4 2 1 | 31 57 | (-) 9551 | -0.033002 |
|
||
| 5 1 1 3 | 11 14 1 1 | 11 67 | (-) 11231 | 0.047560 |
|
||
| 6 1 2 3 | 5 3 1 1 | 89 56 | (-) 9439 | 0.047300 |
|
||
| 1 1 5 3 | 7 14 1 1 | 123 67 | (-) 11343 | -0.032132 |
|
||
| 5 1 3 1 | 27 21 1 2 | 83 48 | (-) 32461 | 0.031981 |
|
||
| 5 5 3 5 | 2 7 1 2 | 58 146 | (-) 43608 | 0.041131 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9543
|
||
|
||
|
||
Printed all single excitations greater than 0.197811
|
||
|
||
|
||
Printed all double excitations greater than 0.029511
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.0105 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2252 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3987 % / 1.3761 %
|
||
|
||
||T1||/||T2|| : 7.4394
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 57 | | 0.963438 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 1 1 | 12 22 1 2 | 12 49 | (-) 32504 | 0.031026 |
|
||
| 5 2 3 2 | 3 2 1 1 | 59 83 | (-) 36427 | 0.028871 |
|
||
| 3 2 5 2 | 2 2 1 1 | 86 83 | (-) 36454 | 0.028283 |
|
||
| 3 2 5 2 | 2 2 2 1 | 101 83 | (-) 36469 | 0.032608 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9653
|
||
|
||
|
||
Printed all single excitations greater than 0.198217
|
||
|
||
|
||
Printed all double excitations greater than 0.026644
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.686606
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.414713 11.284926
|
||
2 0.686642 18.684476
|
||
|
||
Converged root to diff. -0.000036 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 2 -108.625367063938825
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.2849 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5810 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2773 % / 1.1417 %
|
||
|
||
||T1||/||T2|| : 8.3349
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 3 | 33 | | 0.932803 |
|
||
| 7 1 | 2 3 | 34 | | -0.327221 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | 0.024071 |
|
||
| 6 1 2 3 | 13 4 1 1 | 97 57 | (-) 9617 | -0.030106 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | (+) 9505 | 0.024311 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.044340 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9906
|
||
|
||
|
||
Printed all single excitations greater than 0.198576
|
||
|
||
|
||
Printed all double excitations greater than 0.023825
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.6845 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8335 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3047 % / 1.8618 %
|
||
|
||
||T1||/||T2|| : 6.7199
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 2 | 100 | | 0.949493 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 3 4 2 1 | 31 57 | (-) 9551 | -0.032942 |
|
||
| 5 1 1 3 | 11 14 1 1 | 11 67 | (-) 11231 | 0.047403 |
|
||
| 6 1 2 3 | 5 3 1 1 | 89 56 | (-) 9439 | 0.047137 |
|
||
| 1 1 5 3 | 7 14 1 1 | 123 67 | (-) 11343 | -0.032076 |
|
||
| 5 1 3 1 | 27 21 1 2 | 83 48 | (-) 32461 | 0.031872 |
|
||
| 5 5 3 5 | 2 7 1 2 | 58 146 | (-) 43608 | 0.040960 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9544
|
||
|
||
|
||
Printed all single excitations greater than 0.197822
|
||
|
||
|
||
Printed all double excitations greater than 0.029438
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.414713
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.414955 11.291490
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.414955
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.414955 11.291493
|
||
|
||
Converged root to diff. -0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 1 -108.897054185564443
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.2915 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6016 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2737 % / 1.1247 %
|
||
|
||
||T1||/||T2|| : 8.3972
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 3 | 33 | | 0.932971 |
|
||
| 7 1 | 2 3 | 34 | | -0.327062 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | 0.023834 |
|
||
| 6 1 2 3 | 13 4 1 1 | 97 57 | (-) 9617 | -0.029887 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | (+) 9505 | 0.024019 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.043843 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9906
|
||
|
||
|
||
Printed all single excitations greater than 0.198597
|
||
|
||
|
||
Printed all double excitations greater than 0.023650
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 49532
|
||
Converging for 3 roots.
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.946383
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5458476825 14.8532710091
|
||
2 0.5555319014 15.1167920089
|
||
3 0.9380697338 25.5261759420
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -108.766161257731625
|
||
@@ 8 2 -108.756477038887198
|
||
@@ 8 3 -108.373939206455404
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.8533 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.2312 %
|
||
|
||
Double Excitation Contribution : 2.7688 %
|
||
|
||
||T1||/||T2|| : 5.9259
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 41 | | 0.657108 |
|
||
| 6 3 | 2 1 | 42 | | -0.228324 |
|
||
| 7 2 | 1 1 | 25 | | -0.657107 |
|
||
| 7 2 | 2 1 | 26 | | 0.228324 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 25 12 1 1 | 25 36 | 5975 | 0.008574 |
|
||
| 5 3 1 2 | 27 12 1 1 | 27 36 | 5977 | -0.007721 |
|
||
| 5 3 1 2 | 13 12 2 1 | 41 36 | 5991 | -0.009313 |
|
||
| 5 3 1 2 | 14 12 2 1 | 42 36 | 5992 | 0.007514 |
|
||
| 5 3 1 2 | 16 12 2 1 | 44 36 | 5994 | 0.006824 |
|
||
| 7 3 3 2 | 9 11 1 1 | 109 35 | 5889 | 0.009019 |
|
||
| 7 3 3 2 | 10 11 1 1 | 110 35 | 5890 | 0.008283 |
|
||
| 1 3 5 2 | 1 11 1 1 | 117 35 | 5897 | 0.012004 |
|
||
| 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | -0.007446 |
|
||
| 1 3 5 2 | 10 11 1 1 | 126 35 | 5906 | -0.008951 |
|
||
| 1 3 5 2 | 11 11 1 1 | 127 35 | 5907 | 0.006855 |
|
||
| 1 3 5 2 | 12 11 1 1 | 128 35 | 5908 | 0.010044 |
|
||
| 1 3 5 2 | 25 11 1 1 | 141 35 | 5921 | 0.015519 |
|
||
| 1 3 5 2 | 26 11 1 1 | 142 35 | 5922 | -0.007240 |
|
||
| 1 3 5 2 | 27 11 1 1 | 143 35 | 5923 | 0.010044 |
|
||
| 1 3 5 2 | 1 11 2 1 | 144 35 | 5924 | -0.008549 |
|
||
| 1 3 5 2 | 20 11 2 1 | 163 35 | 5943 | 0.010955 |
|
||
| 1 3 5 2 | 21 11 2 1 | 164 35 | 5944 | 0.007704 |
|
||
| 5 2 1 3 | 11 3 2 1 | 39 42 | 7009 | -0.009019 |
|
||
| 5 2 1 3 | 12 3 2 1 | 40 42 | 7010 | -0.008283 |
|
||
| 5 2 1 3 | 19 3 2 1 | 47 42 | 7017 | -0.012004 |
|
||
| 5 2 1 3 | 28 3 2 1 | 56 42 | 7026 | -0.015519 |
|
||
| 5 2 1 3 | 1 3 3 1 | 57 42 | 7027 | 0.007240 |
|
||
| 5 2 1 3 | 2 3 3 1 | 58 42 | 7028 | -0.010044 |
|
||
| 5 2 1 3 | 3 3 3 1 | 59 42 | 7029 | 0.008549 |
|
||
| 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | 0.007446 |
|
||
| 5 2 1 3 | 15 3 3 1 | 71 42 | 7041 | 0.008951 |
|
||
| 5 2 1 3 | 16 3 3 1 | 72 42 | 7042 | -0.006855 |
|
||
| 5 2 1 3 | 17 3 3 1 | 73 42 | 7043 | -0.010044 |
|
||
| 6 2 2 3 | 9 3 1 1 | 93 42 | 7063 | -0.010955 |
|
||
| 6 2 2 3 | 10 3 1 1 | 94 42 | 7064 | -0.007704 |
|
||
| 1 2 5 3 | 10 3 1 1 | 126 42 | 7096 | 0.009313 |
|
||
| 1 2 5 3 | 11 3 1 1 | 127 42 | 7097 | -0.007514 |
|
||
| 1 2 5 3 | 13 3 1 1 | 129 42 | 7099 | -0.006824 |
|
||
| 1 2 5 3 | 24 3 1 1 | 140 42 | 7110 | -0.008574 |
|
||
| 1 2 5 3 | 26 3 1 1 | 142 42 | 7112 | 0.007721 |
|
||
| 6 3 1 1 | 3 2 1 2 | 3 17 | 13727 | 0.007431 |
|
||
| 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | 0.016657 |
|
||
| 6 3 1 1 | 15 2 1 2 | 15 17 | 13739 | 0.012537 |
|
||
| 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | 0.016657 |
|
||
| 6 3 1 1 | 12 2 2 2 | 28 17 | 13752 | 0.012537 |
|
||
| 6 3 1 1 | 12 3 1 2 | 12 18 | 13850 | -0.007641 |
|
||
| 6 3 1 1 | 6 3 2 2 | 22 18 | 13860 | -0.007641 |
|
||
| 6 3 1 1 | 2 3 3 3 | 34 33 | 15582 | -0.008643 |
|
||
| 6 3 1 1 | 15 4 2 3 | 31 34 | 15693 | 0.009507 |
|
||
| 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | 0.009758 |
|
||
| 5 3 2 1 | 18 2 1 2 | 66 17 | 13790 | -0.012021 |
|
||
| 8 3 3 1 | 6 2 1 3 | 82 32 | 15516 | -0.007802 |
|
||
| 2 3 5 1 | 3 1 2 2 | 102 16 | 13712 | -0.007650 |
|
||
| 2 3 5 1 | 12 2 1 3 | 96 32 | 15530 | 0.017813 |
|
||
| 2 3 5 1 | 14 2 1 3 | 98 32 | 15532 | 0.007207 |
|
||
| 2 3 5 1 | 7 2 2 3 | 106 32 | 15540 | 0.017813 |
|
||
| 2 3 5 1 | 14 2 2 3 | 113 32 | 15547 | 0.007207 |
|
||
| 2 3 5 1 | 10 3 1 3 | 94 33 | 15642 | -0.008143 |
|
||
| 2 3 5 1 | 5 3 2 3 | 104 33 | 15652 | -0.008143 |
|
||
| 5 4 2 2 | 12 5 1 1 | 60 50 | 17546 | 0.006888 |
|
||
| 5 4 2 2 | 22 5 1 1 | 70 50 | 17556 | 0.006888 |
|
||
| 5 4 2 2 | 8 7 1 1 | 56 52 | 17770 | 0.007143 |
|
||
| 5 4 2 2 | 18 7 1 1 | 66 52 | 17780 | 0.007143 |
|
||
| 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | -0.018044 |
|
||
| 2 4 5 2 | 11 6 2 1 | 110 51 | 17710 | 0.009132 |
|
||
| 5 1 2 3 | 11 23 1 1 | 59 76 | 20509 | -0.018044 |
|
||
| 5 1 2 3 | 12 23 1 1 | 60 76 | 20510 | 0.009132 |
|
||
| 5 1 2 3 | 9 24 1 1 | 57 77 | 20621 | -0.011263 |
|
||
| 5 1 2 3 | 10 24 1 1 | 58 77 | 20622 | 0.006689 |
|
||
| 2 1 5 3 | 2 2 2 1 | 101 55 | 18157 | -0.011263 |
|
||
| 2 1 5 3 | 3 2 2 1 | 102 55 | 18158 | 0.006689 |
|
||
| 6 7 1 5 | 11 4 1 2 | 11 100 | 23197 | 0.008875 |
|
||
| 6 7 1 5 | 5 7 1 2 | 5 103 | 23533 | -0.006812 |
|
||
| 7 2 1 1 | 3 2 1 2 | 3 17 | 26495 | -0.007431 |
|
||
| 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | 0.016657 |
|
||
| 7 2 1 1 | 4 2 2 2 | 20 17 | 26512 | 0.012537 |
|
||
| 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | -0.016657 |
|
||
| 7 2 1 1 | 10 2 3 2 | 42 17 | 26534 | -0.012537 |
|
||
| 7 2 1 1 | 14 3 1 2 | 14 18 | 26620 | -0.007641 |
|
||
| 7 2 1 1 | 7 3 3 2 | 39 18 | 26645 | 0.007641 |
|
||
| 7 2 1 1 | 9 3 1 3 | 9 33 | 28325 | -0.017813 |
|
||
| 7 2 1 1 | 11 3 1 3 | 11 33 | 28327 | -0.007207 |
|
||
| 7 2 1 1 | 2 3 3 3 | 34 33 | 28350 | 0.008643 |
|
||
| 7 2 1 1 | 7 4 1 3 | 7 34 | 28437 | 0.008143 |
|
||
| 7 2 1 1 | 15 4 2 3 | 31 34 | 28461 | -0.009507 |
|
||
| 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | -0.009758 |
|
||
| 5 2 3 1 | 10 2 1 2 | 66 17 | 26558 | 0.012021 |
|
||
| 5 2 3 1 | 26 2 1 3 | 82 32 | 28284 | 0.007802 |
|
||
| 3 2 5 1 | 3 1 2 2 | 102 16 | 26480 | 0.007650 |
|
||
| 3 2 5 1 | 14 2 1 3 | 98 32 | 28300 | 0.017813 |
|
||
| 3 2 5 1 | 6 2 2 3 | 105 32 | 28307 | 0.007207 |
|
||
| 3 2 5 1 | 12 3 1 3 | 96 33 | 28412 | -0.008143 |
|
||
| 7 1 1 2 | 1 4 1 1 | 1 49 | 30141 | 0.018044 |
|
||
| 7 1 1 2 | 2 4 1 1 | 2 49 | 30142 | -0.009132 |
|
||
| 7 1 1 2 | 14 13 3 1 | 46 58 | 31212 | 0.006888 |
|
||
| 7 1 1 2 | 10 15 3 1 | 42 60 | 31436 | 0.007143 |
|
||
| 5 1 3 2 | 15 13 1 1 | 71 58 | 31237 | -0.006888 |
|
||
| 5 1 3 2 | 11 15 1 1 | 67 60 | 31461 | -0.007143 |
|
||
| 3 1 5 2 | 14 4 2 1 | 113 49 | 30253 | 0.011263 |
|
||
| 3 1 5 2 | 15 4 2 1 | 114 49 | 30254 | -0.006689 |
|
||
| 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | -0.018044 |
|
||
| 3 1 5 2 | 10 14 1 1 | 94 59 | 31374 | 0.009132 |
|
||
| 3 1 5 2 | 1 18 1 1 | 85 63 | 31821 | -0.011263 |
|
||
| 3 1 5 2 | 2 18 1 1 | 86 63 | 31822 | 0.006689 |
|
||
| 7 6 1 5 | 11 4 1 2 | 11 100 | 35965 | -0.008875 |
|
||
| 7 6 1 5 | 5 7 1 2 | 5 103 | 36301 | 0.006812 |
|
||
| 8 1 1 1 | 6 3 1 3 | 6 57 | 41474 | 0.009019 |
|
||
| 8 1 1 1 | 2 3 2 3 | 10 57 | 41478 | 0.008283 |
|
||
| 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | 0.014505 |
|
||
| 8 1 1 1 | 2 4 1 3 | 2 58 | 41542 | -0.009639 |
|
||
| 8 1 1 1 | 3 4 1 3 | 3 58 | 41543 | -0.006902 |
|
||
| 8 1 1 1 | 4 4 1 3 | 4 58 | 41544 | -0.010044 |
|
||
| 8 1 1 1 | 5 4 1 3 | 5 58 | 41545 | 0.007161 |
|
||
| 8 1 1 1 | 3 6 2 3 | 11 60 | 41695 | -0.006710 |
|
||
| 8 1 1 1 | 8 6 3 3 | 24 60 | 41708 | 0.009828 |
|
||
| 7 1 2 1 | 7 3 1 3 | 31 57 | 41499 | 0.008337 |
|
||
| 7 1 2 1 | 8 3 1 3 | 32 57 | 41500 | 0.015600 |
|
||
| 7 1 2 1 | 9 3 1 3 | 33 57 | 41501 | 0.012004 |
|
||
| 7 1 2 1 | 10 3 1 3 | 34 57 | 41502 | -0.010324 |
|
||
| 7 1 2 1 | 11 3 1 3 | 35 57 | 41503 | -0.009753 |
|
||
| 7 1 2 1 | 2 6 1 3 | 26 60 | 41710 | -0.006917 |
|
||
| 6 1 3 1 | 4 4 1 3 | 44 58 | 41584 | -0.012463 |
|
||
| 6 1 3 1 | 6 4 1 3 | 46 58 | 41586 | -0.012677 |
|
||
| 6 1 3 1 | 7 4 1 3 | 47 58 | 41587 | -0.010955 |
|
||
| 6 1 3 1 | 9 4 1 3 | 49 58 | 41589 | 0.008125 |
|
||
| 6 1 3 1 | 11 4 1 3 | 51 58 | 41591 | -0.007704 |
|
||
| 6 1 3 1 | 14 5 1 3 | 54 59 | 41666 | 0.012983 |
|
||
| 4 1 5 1 | 2 3 1 3 | 58 57 | 41526 | 0.021925 |
|
||
| 4 1 5 1 | 3 3 1 3 | 59 57 | 41527 | -0.016207 |
|
||
| 4 1 5 1 | 5 3 1 3 | 61 57 | 41529 | 0.010044 |
|
||
| 4 1 5 1 | 6 3 1 3 | 62 57 | 41530 | 0.010412 |
|
||
| 4 1 5 1 | 2 5 1 3 | 58 59 | 41670 | -0.006695 |
|
||
| 4 1 5 1 | 3 6 2 3 | 67 60 | 41751 | -0.008577 |
|
||
| 8 2 1 2 | 6 13 2 1 | 14 94 | 44146 | 0.009019 |
|
||
| 8 2 1 2 | 2 13 3 1 | 18 94 | 44150 | 0.008283 |
|
||
| 8 2 1 2 | 1 14 2 1 | 9 95 | 44213 | -0.021925 |
|
||
| 8 2 1 2 | 2 14 2 1 | 10 95 | 44214 | 0.016207 |
|
||
| 8 2 1 2 | 4 14 2 1 | 12 95 | 44216 | -0.010044 |
|
||
| 8 2 1 2 | 5 14 2 1 | 13 95 | 44217 | -0.010412 |
|
||
| 7 2 2 2 | 15 13 1 1 | 39 94 | 44171 | -0.008337 |
|
||
| 7 2 2 2 | 16 13 1 1 | 40 94 | 44172 | -0.015600 |
|
||
| 6 2 3 2 | 1 13 1 1 | 41 94 | 44173 | 0.012004 |
|
||
| 6 2 3 2 | 2 13 1 1 | 42 94 | 44174 | 0.010324 |
|
||
| 6 2 3 2 | 3 13 1 1 | 43 94 | 44175 | 0.009753 |
|
||
| 6 2 3 2 | 12 14 1 1 | 52 95 | 44256 | 0.012463 |
|
||
| 6 2 3 2 | 14 14 1 1 | 54 95 | 44258 | 0.012677 |
|
||
| 6 2 3 2 | 15 14 1 1 | 55 95 | 44259 | -0.010955 |
|
||
| 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | -0.014505 |
|
||
| 4 2 5 2 | 3 13 2 1 | 67 94 | 44199 | 0.009639 |
|
||
| 4 2 5 2 | 4 13 2 1 | 68 94 | 44200 | 0.006902 |
|
||
| 4 2 5 2 | 5 13 2 1 | 69 94 | 44201 | 0.010044 |
|
||
| 4 2 5 2 | 6 13 2 1 | 70 94 | 44202 | -0.007161 |
|
||
| 4 2 5 2 | 1 14 1 1 | 57 95 | 44261 | -0.008125 |
|
||
| 4 2 5 2 | 3 14 1 1 | 59 95 | 44263 | -0.007704 |
|
||
| 4 2 5 2 | 6 15 1 1 | 62 96 | 44338 | -0.012983 |
|
||
| 4 2 5 2 | 2 15 2 1 | 66 96 | 44342 | 0.006695 |
|
||
| 8 3 1 3 | 1 1 3 1 | 17 97 | 44365 | -0.009828 |
|
||
| 8 3 1 3 | 3 1 3 1 | 19 97 | 44367 | 0.006917 |
|
||
| 8 3 1 3 | 3 2 1 1 | 3 98 | 44423 | 0.008577 |
|
||
| 7 3 2 3 | 10 1 1 1 | 34 97 | 44382 | 0.006710 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9927
|
||
|
||
Printed all single excitations greater than 0.197212
|
||
|
||
Printed all double excitations greater than 0.006656
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.1168 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8587 %
|
||
|
||
Double Excitation Contribution : 4.1413 %
|
||
|
||
||T1||/||T2|| : 4.8111
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 41 | | 0.658213 |
|
||
| 6 3 | 2 1 | 42 | | -0.210504 |
|
||
| 7 2 | 1 1 | 25 | | 0.658213 |
|
||
| 7 2 | 2 1 | 26 | | -0.210504 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 1 3 3 3 | 33 33 | 15581 | 0.067607 |
|
||
| 7 2 1 1 | 1 3 3 3 | 33 33 | 28349 | 0.067607 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9820
|
||
|
||
Printed all single excitations greater than 0.195815
|
||
|
||
Printed all double excitations greater than 0.040700
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.5262 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.2380 %
|
||
|
||
Double Excitation Contribution : 6.7620 %
|
||
|
||
||T1||/||T2|| : 3.7133
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 41 | | -0.217371 |
|
||
| 6 3 | 2 1 | 42 | | -0.641262 |
|
||
| 7 2 | 1 1 | 25 | | 0.217424 |
|
||
| 7 2 | 2 1 | 26 | | 0.641434 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 2 1 | 7 3 1 3 | 31 57 | 41499 | -0.063597 |
|
||
| 7 2 2 2 | 15 13 1 1 | 39 94 | 44171 | 0.063581 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9619
|
||
|
||
Printed all single excitations greater than 0.193120
|
||
|
||
Printed all double excitations greater than 0.052008
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.938070
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.545868 14.853836
|
||
2 0.555560 15.117553
|
||
3 0.938097 25.526918
|
||
|
||
Converged root to diff. -0.000027 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 3 -108.373911938108037
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.8538 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.2319 %
|
||
|
||
Double Excitation Contribution : 2.7681 %
|
||
|
||
||T1||/||T2|| : 5.9267
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 41 | | 0.657109 |
|
||
| 6 3 | 2 1 | 42 | | -0.228326 |
|
||
| 7 2 | 1 1 | 25 | | -0.657109 |
|
||
| 7 2 | 2 1 | 26 | | 0.228326 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 25 12 1 1 | 25 36 | 5975 | 0.008573 |
|
||
| 5 3 1 2 | 27 12 1 1 | 27 36 | 5977 | -0.007721 |
|
||
| 5 3 1 2 | 13 12 2 1 | 41 36 | 5991 | -0.009313 |
|
||
| 5 3 1 2 | 14 12 2 1 | 42 36 | 5992 | 0.007514 |
|
||
| 5 3 1 2 | 16 12 2 1 | 44 36 | 5994 | 0.006824 |
|
||
| 7 3 3 2 | 9 11 1 1 | 109 35 | 5889 | 0.009018 |
|
||
| 7 3 3 2 | 10 11 1 1 | 110 35 | 5890 | 0.008282 |
|
||
| 1 3 5 2 | 1 11 1 1 | 117 35 | 5897 | 0.012002 |
|
||
| 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | -0.007446 |
|
||
| 1 3 5 2 | 10 11 1 1 | 126 35 | 5906 | -0.008950 |
|
||
| 1 3 5 2 | 11 11 1 1 | 127 35 | 5907 | 0.006854 |
|
||
| 1 3 5 2 | 12 11 1 1 | 128 35 | 5908 | 0.010044 |
|
||
| 1 3 5 2 | 25 11 1 1 | 141 35 | 5921 | 0.015518 |
|
||
| 1 3 5 2 | 26 11 1 1 | 142 35 | 5922 | -0.007240 |
|
||
| 1 3 5 2 | 27 11 1 1 | 143 35 | 5923 | 0.010044 |
|
||
| 1 3 5 2 | 1 11 2 1 | 144 35 | 5924 | -0.008549 |
|
||
| 1 3 5 2 | 20 11 2 1 | 163 35 | 5943 | 0.010954 |
|
||
| 1 3 5 2 | 21 11 2 1 | 164 35 | 5944 | 0.007703 |
|
||
| 5 2 1 3 | 11 3 2 1 | 39 42 | 7009 | -0.009018 |
|
||
| 5 2 1 3 | 12 3 2 1 | 40 42 | 7010 | -0.008282 |
|
||
| 5 2 1 3 | 19 3 2 1 | 47 42 | 7017 | -0.012002 |
|
||
| 5 2 1 3 | 28 3 2 1 | 56 42 | 7026 | -0.015518 |
|
||
| 5 2 1 3 | 1 3 3 1 | 57 42 | 7027 | 0.007240 |
|
||
| 5 2 1 3 | 2 3 3 1 | 58 42 | 7028 | -0.010044 |
|
||
| 5 2 1 3 | 3 3 3 1 | 59 42 | 7029 | 0.008549 |
|
||
| 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | 0.007446 |
|
||
| 5 2 1 3 | 15 3 3 1 | 71 42 | 7041 | 0.008950 |
|
||
| 5 2 1 3 | 16 3 3 1 | 72 42 | 7042 | -0.006854 |
|
||
| 5 2 1 3 | 17 3 3 1 | 73 42 | 7043 | -0.010044 |
|
||
| 6 2 2 3 | 9 3 1 1 | 93 42 | 7063 | -0.010954 |
|
||
| 6 2 2 3 | 10 3 1 1 | 94 42 | 7064 | -0.007703 |
|
||
| 1 2 5 3 | 10 3 1 1 | 126 42 | 7096 | 0.009313 |
|
||
| 1 2 5 3 | 11 3 1 1 | 127 42 | 7097 | -0.007514 |
|
||
| 1 2 5 3 | 13 3 1 1 | 129 42 | 7099 | -0.006824 |
|
||
| 1 2 5 3 | 24 3 1 1 | 140 42 | 7110 | -0.008573 |
|
||
| 1 2 5 3 | 26 3 1 1 | 142 42 | 7112 | 0.007721 |
|
||
| 6 3 1 1 | 3 2 1 2 | 3 17 | 13727 | 0.007430 |
|
||
| 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | 0.016655 |
|
||
| 6 3 1 1 | 15 2 1 2 | 15 17 | 13739 | 0.012537 |
|
||
| 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | 0.016655 |
|
||
| 6 3 1 1 | 12 2 2 2 | 28 17 | 13752 | 0.012537 |
|
||
| 6 3 1 1 | 12 3 1 2 | 12 18 | 13850 | -0.007642 |
|
||
| 6 3 1 1 | 6 3 2 2 | 22 18 | 13860 | -0.007642 |
|
||
| 6 3 1 1 | 2 3 3 3 | 34 33 | 15582 | -0.008635 |
|
||
| 6 3 1 1 | 15 4 2 3 | 31 34 | 15693 | 0.009506 |
|
||
| 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | 0.009756 |
|
||
| 5 3 2 1 | 18 2 1 2 | 66 17 | 13790 | -0.012020 |
|
||
| 8 3 3 1 | 6 2 1 3 | 82 32 | 15516 | -0.007803 |
|
||
| 2 3 5 1 | 3 1 2 2 | 102 16 | 13712 | -0.007650 |
|
||
| 2 3 5 1 | 12 2 1 3 | 96 32 | 15530 | 0.017811 |
|
||
| 2 3 5 1 | 14 2 1 3 | 98 32 | 15532 | 0.007207 |
|
||
| 2 3 5 1 | 7 2 2 3 | 106 32 | 15540 | 0.017811 |
|
||
| 2 3 5 1 | 14 2 2 3 | 113 32 | 15547 | 0.007207 |
|
||
| 2 3 5 1 | 10 3 1 3 | 94 33 | 15642 | -0.008143 |
|
||
| 2 3 5 1 | 5 3 2 3 | 104 33 | 15652 | -0.008143 |
|
||
| 5 4 2 2 | 12 5 1 1 | 60 50 | 17546 | 0.006888 |
|
||
| 5 4 2 2 | 22 5 1 1 | 70 50 | 17556 | 0.006888 |
|
||
| 5 4 2 2 | 8 7 1 1 | 56 52 | 17770 | 0.007143 |
|
||
| 5 4 2 2 | 18 7 1 1 | 66 52 | 17780 | 0.007143 |
|
||
| 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | -0.018042 |
|
||
| 2 4 5 2 | 11 6 2 1 | 110 51 | 17710 | 0.009132 |
|
||
| 5 1 2 3 | 11 23 1 1 | 59 76 | 20509 | -0.018042 |
|
||
| 5 1 2 3 | 12 23 1 1 | 60 76 | 20510 | 0.009132 |
|
||
| 5 1 2 3 | 9 24 1 1 | 57 77 | 20621 | -0.011263 |
|
||
| 5 1 2 3 | 10 24 1 1 | 58 77 | 20622 | 0.006689 |
|
||
| 2 1 5 3 | 2 2 2 1 | 101 55 | 18157 | -0.011263 |
|
||
| 2 1 5 3 | 3 2 2 1 | 102 55 | 18158 | 0.006689 |
|
||
| 6 7 1 5 | 11 4 1 2 | 11 100 | 23197 | 0.008873 |
|
||
| 6 7 1 5 | 5 7 1 2 | 5 103 | 23533 | -0.006811 |
|
||
| 7 2 1 1 | 3 2 1 2 | 3 17 | 26495 | -0.007430 |
|
||
| 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | 0.016655 |
|
||
| 7 2 1 1 | 4 2 2 2 | 20 17 | 26512 | 0.012537 |
|
||
| 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | -0.016655 |
|
||
| 7 2 1 1 | 10 2 3 2 | 42 17 | 26534 | -0.012537 |
|
||
| 7 2 1 1 | 14 3 1 2 | 14 18 | 26620 | -0.007642 |
|
||
| 7 2 1 1 | 7 3 3 2 | 39 18 | 26645 | 0.007642 |
|
||
| 7 2 1 1 | 9 3 1 3 | 9 33 | 28325 | -0.017811 |
|
||
| 7 2 1 1 | 11 3 1 3 | 11 33 | 28327 | -0.007207 |
|
||
| 7 2 1 1 | 2 3 3 3 | 34 33 | 28350 | 0.008635 |
|
||
| 7 2 1 1 | 7 4 1 3 | 7 34 | 28437 | 0.008143 |
|
||
| 7 2 1 1 | 15 4 2 3 | 31 34 | 28461 | -0.009506 |
|
||
| 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | -0.009756 |
|
||
| 5 2 3 1 | 10 2 1 2 | 66 17 | 26558 | 0.012020 |
|
||
| 5 2 3 1 | 26 2 1 3 | 82 32 | 28284 | 0.007803 |
|
||
| 3 2 5 1 | 3 1 2 2 | 102 16 | 26480 | 0.007650 |
|
||
| 3 2 5 1 | 14 2 1 3 | 98 32 | 28300 | 0.017811 |
|
||
| 3 2 5 1 | 6 2 2 3 | 105 32 | 28307 | 0.007207 |
|
||
| 3 2 5 1 | 12 3 1 3 | 96 33 | 28412 | -0.008143 |
|
||
| 7 1 1 2 | 1 4 1 1 | 1 49 | 30141 | 0.018042 |
|
||
| 7 1 1 2 | 2 4 1 1 | 2 49 | 30142 | -0.009132 |
|
||
| 7 1 1 2 | 14 13 3 1 | 46 58 | 31212 | 0.006888 |
|
||
| 7 1 1 2 | 10 15 3 1 | 42 60 | 31436 | 0.007143 |
|
||
| 5 1 3 2 | 15 13 1 1 | 71 58 | 31237 | -0.006888 |
|
||
| 5 1 3 2 | 11 15 1 1 | 67 60 | 31461 | -0.007143 |
|
||
| 3 1 5 2 | 14 4 2 1 | 113 49 | 30253 | 0.011263 |
|
||
| 3 1 5 2 | 15 4 2 1 | 114 49 | 30254 | -0.006689 |
|
||
| 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | -0.018042 |
|
||
| 3 1 5 2 | 10 14 1 1 | 94 59 | 31374 | 0.009132 |
|
||
| 3 1 5 2 | 1 18 1 1 | 85 63 | 31821 | -0.011263 |
|
||
| 3 1 5 2 | 2 18 1 1 | 86 63 | 31822 | 0.006689 |
|
||
| 7 6 1 5 | 11 4 1 2 | 11 100 | 35965 | -0.008873 |
|
||
| 7 6 1 5 | 5 7 1 2 | 5 103 | 36301 | 0.006811 |
|
||
| 8 1 1 1 | 6 3 1 3 | 6 57 | 41474 | 0.009018 |
|
||
| 8 1 1 1 | 2 3 2 3 | 10 57 | 41478 | 0.008282 |
|
||
| 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | 0.014492 |
|
||
| 8 1 1 1 | 2 4 1 3 | 2 58 | 41542 | -0.009638 |
|
||
| 8 1 1 1 | 3 4 1 3 | 3 58 | 41543 | -0.006899 |
|
||
| 8 1 1 1 | 4 4 1 3 | 4 58 | 41544 | -0.010044 |
|
||
| 8 1 1 1 | 5 4 1 3 | 5 58 | 41545 | 0.007162 |
|
||
| 8 1 1 1 | 3 6 2 3 | 11 60 | 41695 | -0.006709 |
|
||
| 8 1 1 1 | 8 6 3 3 | 24 60 | 41708 | 0.009826 |
|
||
| 7 1 2 1 | 7 3 1 3 | 31 57 | 41499 | 0.008333 |
|
||
| 7 1 2 1 | 8 3 1 3 | 32 57 | 41500 | 0.015592 |
|
||
| 7 1 2 1 | 9 3 1 3 | 33 57 | 41501 | 0.012002 |
|
||
| 7 1 2 1 | 10 3 1 3 | 34 57 | 41502 | -0.010322 |
|
||
| 7 1 2 1 | 11 3 1 3 | 35 57 | 41503 | -0.009752 |
|
||
| 7 1 2 1 | 2 6 1 3 | 26 60 | 41710 | -0.006915 |
|
||
| 6 1 3 1 | 4 4 1 3 | 44 58 | 41584 | -0.012456 |
|
||
| 6 1 3 1 | 6 4 1 3 | 46 58 | 41586 | -0.012675 |
|
||
| 6 1 3 1 | 7 4 1 3 | 47 58 | 41587 | -0.010954 |
|
||
| 6 1 3 1 | 9 4 1 3 | 49 58 | 41589 | 0.008124 |
|
||
| 6 1 3 1 | 11 4 1 3 | 51 58 | 41591 | -0.007703 |
|
||
| 6 1 3 1 | 14 5 1 3 | 54 59 | 41666 | 0.012978 |
|
||
| 4 1 5 1 | 2 3 1 3 | 58 57 | 41526 | 0.021910 |
|
||
| 4 1 5 1 | 3 3 1 3 | 59 57 | 41527 | -0.016206 |
|
||
| 4 1 5 1 | 5 3 1 3 | 61 57 | 41529 | 0.010044 |
|
||
| 4 1 5 1 | 6 3 1 3 | 62 57 | 41530 | 0.010413 |
|
||
| 4 1 5 1 | 2 5 1 3 | 58 59 | 41670 | -0.006694 |
|
||
| 4 1 5 1 | 3 6 2 3 | 67 60 | 41751 | -0.008575 |
|
||
| 8 2 1 2 | 6 13 2 1 | 14 94 | 44146 | 0.009018 |
|
||
| 8 2 1 2 | 2 13 3 1 | 18 94 | 44150 | 0.008282 |
|
||
| 8 2 1 2 | 1 14 2 1 | 9 95 | 44213 | -0.021910 |
|
||
| 8 2 1 2 | 2 14 2 1 | 10 95 | 44214 | 0.016206 |
|
||
| 8 2 1 2 | 4 14 2 1 | 12 95 | 44216 | -0.010044 |
|
||
| 8 2 1 2 | 5 14 2 1 | 13 95 | 44217 | -0.010413 |
|
||
| 7 2 2 2 | 15 13 1 1 | 39 94 | 44171 | -0.008333 |
|
||
| 7 2 2 2 | 16 13 1 1 | 40 94 | 44172 | -0.015592 |
|
||
| 6 2 3 2 | 1 13 1 1 | 41 94 | 44173 | 0.012002 |
|
||
| 6 2 3 2 | 2 13 1 1 | 42 94 | 44174 | 0.010322 |
|
||
| 6 2 3 2 | 3 13 1 1 | 43 94 | 44175 | 0.009752 |
|
||
| 6 2 3 2 | 12 14 1 1 | 52 95 | 44256 | 0.012456 |
|
||
| 6 2 3 2 | 14 14 1 1 | 54 95 | 44258 | 0.012675 |
|
||
| 6 2 3 2 | 15 14 1 1 | 55 95 | 44259 | -0.010954 |
|
||
| 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | -0.014492 |
|
||
| 4 2 5 2 | 3 13 2 1 | 67 94 | 44199 | 0.009638 |
|
||
| 4 2 5 2 | 4 13 2 1 | 68 94 | 44200 | 0.006899 |
|
||
| 4 2 5 2 | 5 13 2 1 | 69 94 | 44201 | 0.010044 |
|
||
| 4 2 5 2 | 6 13 2 1 | 70 94 | 44202 | -0.007162 |
|
||
| 4 2 5 2 | 1 14 1 1 | 57 95 | 44261 | -0.008124 |
|
||
| 4 2 5 2 | 3 14 1 1 | 59 95 | 44263 | -0.007703 |
|
||
| 4 2 5 2 | 6 15 1 1 | 62 96 | 44338 | -0.012978 |
|
||
| 4 2 5 2 | 2 15 2 1 | 66 96 | 44342 | 0.006694 |
|
||
| 8 3 1 3 | 1 1 3 1 | 17 97 | 44365 | -0.009826 |
|
||
| 8 3 1 3 | 3 1 3 1 | 19 97 | 44367 | 0.006915 |
|
||
| 8 3 1 3 | 3 2 1 1 | 3 98 | 44423 | 0.008575 |
|
||
| 7 3 2 3 | 10 1 1 1 | 34 97 | 44382 | 0.006709 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9927
|
||
|
||
Printed all single excitations greater than 0.197212
|
||
|
||
Printed all double excitations greater than 0.006655
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.1176 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8608 %
|
||
|
||
Double Excitation Contribution : 4.1392 %
|
||
|
||
||T1||/||T2|| : 4.8124
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 41 | | 0.658226 |
|
||
| 6 3 | 2 1 | 42 | | -0.210490 |
|
||
| 7 2 | 1 1 | 25 | | 0.658226 |
|
||
| 7 2 | 2 1 | 26 | | -0.210490 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 1 3 3 3 | 33 33 | 15581 | 0.067569 |
|
||
| 7 2 1 1 | 1 3 3 3 | 33 33 | 28349 | 0.067569 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9820
|
||
|
||
Printed all single excitations greater than 0.195817
|
||
|
||
Printed all double excitations greater than 0.040690
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.5269 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.2447 %
|
||
|
||
Double Excitation Contribution : 6.7553 %
|
||
|
||
||T1||/||T2|| : 3.7153
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 41 | | -0.217376 |
|
||
| 6 3 | 2 1 | 42 | | -0.641287 |
|
||
| 7 2 | 1 1 | 25 | | 0.217429 |
|
||
| 7 2 | 2 1 | 26 | | 0.641458 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 2 1 | 7 3 1 3 | 31 57 | 41499 | -0.063547 |
|
||
| 7 2 2 2 | 15 13 1 1 | 39 94 | 44171 | 0.063531 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9619
|
||
|
||
Printed all single excitations greater than 0.193127
|
||
|
||
Printed all double excitations greater than 0.051982
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.555560
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.546731 14.877303
|
||
2 0.556681 15.148065
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.556681
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.546729 14.877249
|
||
2 0.556679 15.147994
|
||
|
||
Converged root to diff. 0.000003 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 2 -108.755330393083895
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.8772 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.2639 %
|
||
|
||
Double Excitation Contribution : 2.7361 %
|
||
|
||
||T1||/||T2|| : 5.9623
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 41 | | 0.657180 |
|
||
| 6 3 | 2 1 | 42 | | -0.228456 |
|
||
| 7 2 | 1 1 | 25 | | -0.657180 |
|
||
| 7 2 | 2 1 | 26 | | 0.228456 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 25 12 1 1 | 25 36 | 5975 | 0.008541 |
|
||
| 5 3 1 2 | 27 12 1 1 | 27 36 | 5977 | -0.007715 |
|
||
| 5 3 1 2 | 13 12 2 1 | 41 36 | 5991 | -0.009291 |
|
||
| 5 3 1 2 | 14 12 2 1 | 42 36 | 5992 | 0.007506 |
|
||
| 5 3 1 2 | 16 12 2 1 | 44 36 | 5994 | 0.006825 |
|
||
| 7 3 3 2 | 9 11 1 1 | 109 35 | 5889 | 0.008975 |
|
||
| 7 3 3 2 | 10 11 1 1 | 110 35 | 5890 | 0.008270 |
|
||
| 1 3 5 2 | 1 11 1 1 | 117 35 | 5897 | 0.011886 |
|
||
| 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | -0.007435 |
|
||
| 1 3 5 2 | 10 11 1 1 | 126 35 | 5906 | -0.008926 |
|
||
| 1 3 5 2 | 11 11 1 1 | 127 35 | 5907 | 0.006862 |
|
||
| 1 3 5 2 | 12 11 1 1 | 128 35 | 5908 | 0.010031 |
|
||
| 1 3 5 2 | 25 11 1 1 | 141 35 | 5921 | 0.015439 |
|
||
| 1 3 5 2 | 26 11 1 1 | 142 35 | 5922 | -0.007230 |
|
||
| 1 3 5 2 | 27 11 1 1 | 143 35 | 5923 | 0.010031 |
|
||
| 1 3 5 2 | 1 11 2 1 | 144 35 | 5924 | -0.008554 |
|
||
| 1 3 5 2 | 20 11 2 1 | 163 35 | 5943 | 0.010893 |
|
||
| 1 3 5 2 | 21 11 2 1 | 164 35 | 5944 | 0.007687 |
|
||
| 5 2 1 3 | 11 3 2 1 | 39 42 | 7009 | -0.008975 |
|
||
| 5 2 1 3 | 12 3 2 1 | 40 42 | 7010 | -0.008270 |
|
||
| 5 2 1 3 | 19 3 2 1 | 47 42 | 7017 | -0.011886 |
|
||
| 5 2 1 3 | 28 3 2 1 | 56 42 | 7026 | -0.015439 |
|
||
| 5 2 1 3 | 1 3 3 1 | 57 42 | 7027 | 0.007230 |
|
||
| 5 2 1 3 | 2 3 3 1 | 58 42 | 7028 | -0.010031 |
|
||
| 5 2 1 3 | 3 3 3 1 | 59 42 | 7029 | 0.008554 |
|
||
| 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | 0.007435 |
|
||
| 5 2 1 3 | 15 3 3 1 | 71 42 | 7041 | 0.008926 |
|
||
| 5 2 1 3 | 16 3 3 1 | 72 42 | 7042 | -0.006862 |
|
||
| 5 2 1 3 | 17 3 3 1 | 73 42 | 7043 | -0.010031 |
|
||
| 6 2 2 3 | 9 3 1 1 | 93 42 | 7063 | -0.010893 |
|
||
| 6 2 2 3 | 10 3 1 1 | 94 42 | 7064 | -0.007687 |
|
||
| 1 2 5 3 | 10 3 1 1 | 126 42 | 7096 | 0.009291 |
|
||
| 1 2 5 3 | 11 3 1 1 | 127 42 | 7097 | -0.007506 |
|
||
| 1 2 5 3 | 13 3 1 1 | 129 42 | 7099 | -0.006825 |
|
||
| 1 2 5 3 | 24 3 1 1 | 140 42 | 7110 | -0.008541 |
|
||
| 1 2 5 3 | 26 3 1 1 | 142 42 | 7112 | 0.007715 |
|
||
| 6 3 1 1 | 3 2 1 2 | 3 17 | 13727 | 0.007427 |
|
||
| 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | 0.016567 |
|
||
| 6 3 1 1 | 15 2 1 2 | 15 17 | 13739 | 0.012522 |
|
||
| 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | 0.016567 |
|
||
| 6 3 1 1 | 12 2 2 2 | 28 17 | 13752 | 0.012522 |
|
||
| 6 3 1 1 | 12 3 1 2 | 12 18 | 13850 | -0.007626 |
|
||
| 6 3 1 1 | 6 3 2 2 | 22 18 | 13860 | -0.007626 |
|
||
| 6 3 1 1 | 2 3 3 3 | 34 33 | 15582 | -0.008467 |
|
||
| 6 3 1 1 | 15 4 2 3 | 31 34 | 15693 | 0.009310 |
|
||
| 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | 0.009671 |
|
||
| 5 3 2 1 | 18 2 1 2 | 66 17 | 13790 | -0.011944 |
|
||
| 8 3 3 1 | 6 2 1 3 | 82 32 | 15516 | -0.007736 |
|
||
| 2 3 5 1 | 3 1 2 2 | 102 16 | 13712 | -0.007639 |
|
||
| 2 3 5 1 | 12 2 1 3 | 96 32 | 15530 | 0.017640 |
|
||
| 2 3 5 1 | 14 2 1 3 | 98 32 | 15532 | 0.007203 |
|
||
| 2 3 5 1 | 7 2 2 3 | 106 32 | 15540 | 0.017640 |
|
||
| 2 3 5 1 | 14 2 2 3 | 113 32 | 15547 | 0.007203 |
|
||
| 2 3 5 1 | 10 3 1 3 | 94 33 | 15642 | -0.008095 |
|
||
| 2 3 5 1 | 5 3 2 3 | 104 33 | 15652 | -0.008095 |
|
||
| 5 4 2 2 | 12 5 1 1 | 60 50 | 17546 | 0.006856 |
|
||
| 5 4 2 2 | 22 5 1 1 | 70 50 | 17556 | 0.006856 |
|
||
| 5 4 2 2 | 8 7 1 1 | 56 52 | 17770 | 0.007119 |
|
||
| 5 4 2 2 | 18 7 1 1 | 66 52 | 17780 | 0.007119 |
|
||
| 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | -0.017932 |
|
||
| 2 4 5 2 | 11 6 2 1 | 110 51 | 17710 | 0.009098 |
|
||
| 5 1 2 3 | 11 23 1 1 | 59 76 | 20509 | -0.017932 |
|
||
| 5 1 2 3 | 12 23 1 1 | 60 76 | 20510 | 0.009098 |
|
||
| 5 1 2 3 | 9 24 1 1 | 57 77 | 20621 | -0.011245 |
|
||
| 5 1 2 3 | 10 24 1 1 | 58 77 | 20622 | 0.006681 |
|
||
| 2 1 5 3 | 2 2 2 1 | 101 55 | 18157 | -0.011245 |
|
||
| 2 1 5 3 | 3 2 2 1 | 102 55 | 18158 | 0.006681 |
|
||
| 6 7 1 5 | 11 4 1 2 | 11 100 | 23197 | 0.008821 |
|
||
| 6 7 1 5 | 5 7 1 2 | 5 103 | 23533 | -0.006807 |
|
||
| 7 2 1 1 | 3 2 1 2 | 3 17 | 26495 | -0.007427 |
|
||
| 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | 0.016567 |
|
||
| 7 2 1 1 | 4 2 2 2 | 20 17 | 26512 | 0.012522 |
|
||
| 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | -0.016567 |
|
||
| 7 2 1 1 | 10 2 3 2 | 42 17 | 26534 | -0.012522 |
|
||
| 7 2 1 1 | 14 3 1 2 | 14 18 | 26620 | -0.007626 |
|
||
| 7 2 1 1 | 7 3 3 2 | 39 18 | 26645 | 0.007626 |
|
||
| 7 2 1 1 | 9 3 1 3 | 9 33 | 28325 | -0.017640 |
|
||
| 7 2 1 1 | 11 3 1 3 | 11 33 | 28327 | -0.007203 |
|
||
| 7 2 1 1 | 2 3 3 3 | 34 33 | 28350 | 0.008467 |
|
||
| 7 2 1 1 | 7 4 1 3 | 7 34 | 28437 | 0.008095 |
|
||
| 7 2 1 1 | 15 4 2 3 | 31 34 | 28461 | -0.009310 |
|
||
| 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | -0.009671 |
|
||
| 5 2 3 1 | 10 2 1 2 | 66 17 | 26558 | 0.011944 |
|
||
| 5 2 3 1 | 26 2 1 3 | 82 32 | 28284 | 0.007736 |
|
||
| 3 2 5 1 | 3 1 2 2 | 102 16 | 26480 | 0.007639 |
|
||
| 3 2 5 1 | 14 2 1 3 | 98 32 | 28300 | 0.017640 |
|
||
| 3 2 5 1 | 6 2 2 3 | 105 32 | 28307 | 0.007203 |
|
||
| 3 2 5 1 | 12 3 1 3 | 96 33 | 28412 | -0.008095 |
|
||
| 7 1 1 2 | 1 4 1 1 | 1 49 | 30141 | 0.017932 |
|
||
| 7 1 1 2 | 2 4 1 1 | 2 49 | 30142 | -0.009098 |
|
||
| 7 1 1 2 | 14 13 3 1 | 46 58 | 31212 | 0.006856 |
|
||
| 7 1 1 2 | 10 15 3 1 | 42 60 | 31436 | 0.007119 |
|
||
| 5 1 3 2 | 15 13 1 1 | 71 58 | 31237 | -0.006856 |
|
||
| 5 1 3 2 | 11 15 1 1 | 67 60 | 31461 | -0.007119 |
|
||
| 3 1 5 2 | 14 4 2 1 | 113 49 | 30253 | 0.011245 |
|
||
| 3 1 5 2 | 15 4 2 1 | 114 49 | 30254 | -0.006681 |
|
||
| 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | -0.017932 |
|
||
| 3 1 5 2 | 10 14 1 1 | 94 59 | 31374 | 0.009098 |
|
||
| 3 1 5 2 | 1 18 1 1 | 85 63 | 31821 | -0.011245 |
|
||
| 3 1 5 2 | 2 18 1 1 | 86 63 | 31822 | 0.006681 |
|
||
| 7 6 1 5 | 11 4 1 2 | 11 100 | 35965 | -0.008821 |
|
||
| 7 6 1 5 | 5 7 1 2 | 5 103 | 36301 | 0.006807 |
|
||
| 8 1 1 1 | 6 3 1 3 | 6 57 | 41474 | 0.008975 |
|
||
| 8 1 1 1 | 2 3 2 3 | 10 57 | 41478 | 0.008270 |
|
||
| 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | 0.014060 |
|
||
| 8 1 1 1 | 2 4 1 3 | 2 58 | 41542 | -0.009618 |
|
||
| 8 1 1 1 | 3 4 1 3 | 3 58 | 41543 | -0.006781 |
|
||
| 8 1 1 1 | 4 4 1 3 | 4 58 | 41544 | -0.010031 |
|
||
| 8 1 1 1 | 5 4 1 3 | 5 58 | 41545 | 0.007200 |
|
||
| 8 1 1 1 | 3 6 2 3 | 11 60 | 41695 | -0.006687 |
|
||
| 8 1 1 1 | 8 6 3 3 | 24 60 | 41708 | 0.009711 |
|
||
| 7 1 2 1 | 7 3 1 3 | 31 57 | 41499 | 0.008112 |
|
||
| 7 1 2 1 | 8 3 1 3 | 32 57 | 41500 | 0.015197 |
|
||
| 7 1 2 1 | 9 3 1 3 | 33 57 | 41501 | 0.011886 |
|
||
| 7 1 2 1 | 10 3 1 3 | 34 57 | 41502 | -0.010213 |
|
||
| 7 1 2 1 | 11 3 1 3 | 35 57 | 41503 | -0.009678 |
|
||
| 7 1 2 1 | 2 6 1 3 | 26 60 | 41710 | -0.006896 |
|
||
| 6 1 3 1 | 4 4 1 3 | 44 58 | 41584 | -0.012156 |
|
||
| 6 1 3 1 | 6 4 1 3 | 46 58 | 41586 | -0.012553 |
|
||
| 6 1 3 1 | 7 4 1 3 | 47 58 | 41587 | -0.010893 |
|
||
| 6 1 3 1 | 9 4 1 3 | 49 58 | 41589 | 0.008091 |
|
||
| 6 1 3 1 | 11 4 1 3 | 51 58 | 41591 | -0.007687 |
|
||
| 6 1 3 1 | 14 5 1 3 | 54 59 | 41666 | 0.012774 |
|
||
| 4 1 5 1 | 2 3 1 3 | 58 57 | 41526 | 0.021424 |
|
||
| 4 1 5 1 | 3 3 1 3 | 59 57 | 41527 | -0.016131 |
|
||
| 4 1 5 1 | 5 3 1 3 | 61 57 | 41529 | 0.010031 |
|
||
| 4 1 5 1 | 6 3 1 3 | 62 57 | 41530 | 0.010439 |
|
||
| 4 1 5 1 | 2 5 1 3 | 58 59 | 41670 | -0.006660 |
|
||
| 4 1 5 1 | 3 6 2 3 | 67 60 | 41751 | -0.008464 |
|
||
| 8 2 1 2 | 6 13 2 1 | 14 94 | 44146 | 0.008975 |
|
||
| 8 2 1 2 | 2 13 3 1 | 18 94 | 44150 | 0.008270 |
|
||
| 8 2 1 2 | 1 14 2 1 | 9 95 | 44213 | -0.021424 |
|
||
| 8 2 1 2 | 2 14 2 1 | 10 95 | 44214 | 0.016131 |
|
||
| 8 2 1 2 | 4 14 2 1 | 12 95 | 44216 | -0.010031 |
|
||
| 8 2 1 2 | 5 14 2 1 | 13 95 | 44217 | -0.010439 |
|
||
| 7 2 2 2 | 15 13 1 1 | 39 94 | 44171 | -0.008112 |
|
||
| 7 2 2 2 | 16 13 1 1 | 40 94 | 44172 | -0.015197 |
|
||
| 6 2 3 2 | 1 13 1 1 | 41 94 | 44173 | 0.011886 |
|
||
| 6 2 3 2 | 2 13 1 1 | 42 94 | 44174 | 0.010213 |
|
||
| 6 2 3 2 | 3 13 1 1 | 43 94 | 44175 | 0.009678 |
|
||
| 6 2 3 2 | 12 14 1 1 | 52 95 | 44256 | 0.012156 |
|
||
| 6 2 3 2 | 14 14 1 1 | 54 95 | 44258 | 0.012553 |
|
||
| 6 2 3 2 | 15 14 1 1 | 55 95 | 44259 | -0.010893 |
|
||
| 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | -0.014060 |
|
||
| 4 2 5 2 | 3 13 2 1 | 67 94 | 44199 | 0.009618 |
|
||
| 4 2 5 2 | 4 13 2 1 | 68 94 | 44200 | 0.006781 |
|
||
| 4 2 5 2 | 5 13 2 1 | 69 94 | 44201 | 0.010031 |
|
||
| 4 2 5 2 | 6 13 2 1 | 70 94 | 44202 | -0.007200 |
|
||
| 4 2 5 2 | 1 14 1 1 | 57 95 | 44261 | -0.008091 |
|
||
| 4 2 5 2 | 3 14 1 1 | 59 95 | 44263 | -0.007687 |
|
||
| 4 2 5 2 | 6 15 1 1 | 62 96 | 44338 | -0.012774 |
|
||
| 4 2 5 2 | 2 15 2 1 | 66 96 | 44342 | 0.006660 |
|
||
| 8 3 1 3 | 1 1 3 1 | 17 97 | 44365 | -0.009711 |
|
||
| 8 3 1 3 | 3 1 3 1 | 19 97 | 44367 | 0.006896 |
|
||
| 8 3 1 3 | 3 2 1 1 | 3 98 | 44423 | 0.008464 |
|
||
| 7 3 2 3 | 10 1 1 1 | 34 97 | 44382 | 0.006687 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9927
|
||
|
||
Printed all single excitations greater than 0.197245
|
||
|
||
Printed all double excitations greater than 0.006616
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.1480 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9577 %
|
||
|
||
Double Excitation Contribution : 4.0423 %
|
||
|
||
||T1||/||T2|| : 4.8722
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 41 | | 0.658541 |
|
||
| 6 3 | 2 1 | 42 | | -0.210649 |
|
||
| 7 2 | 1 1 | 25 | | 0.658541 |
|
||
| 7 2 | 2 1 | 26 | | -0.210649 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 1 3 3 3 | 33 33 | 15581 | 0.065655 |
|
||
| 7 2 1 1 | 1 3 3 3 | 33 33 | 28349 | 0.065655 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9822
|
||
|
||
Printed all single excitations greater than 0.195916
|
||
|
||
Printed all double excitations greater than 0.040211
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.546729
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.546746 14.877726
|
||
|
||
Converged root to diff. -0.000018 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 1 -108.765262558565468
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.8777 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.2639 %
|
||
|
||
Double Excitation Contribution : 2.7361 %
|
||
|
||
||T1||/||T2|| : 5.9623
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 41 | | 0.657180 |
|
||
| 6 3 | 2 1 | 42 | | -0.228456 |
|
||
| 7 2 | 1 1 | 25 | | -0.657180 |
|
||
| 7 2 | 2 1 | 26 | | 0.228456 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 25 12 1 1 | 25 36 | 5975 | 0.008541 |
|
||
| 5 3 1 2 | 27 12 1 1 | 27 36 | 5977 | -0.007715 |
|
||
| 5 3 1 2 | 13 12 2 1 | 41 36 | 5991 | -0.009291 |
|
||
| 5 3 1 2 | 14 12 2 1 | 42 36 | 5992 | 0.007506 |
|
||
| 5 3 1 2 | 16 12 2 1 | 44 36 | 5994 | 0.006825 |
|
||
| 7 3 3 2 | 9 11 1 1 | 109 35 | 5889 | 0.008975 |
|
||
| 7 3 3 2 | 10 11 1 1 | 110 35 | 5890 | 0.008270 |
|
||
| 1 3 5 2 | 1 11 1 1 | 117 35 | 5897 | 0.011886 |
|
||
| 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | -0.007435 |
|
||
| 1 3 5 2 | 10 11 1 1 | 126 35 | 5906 | -0.008926 |
|
||
| 1 3 5 2 | 11 11 1 1 | 127 35 | 5907 | 0.006862 |
|
||
| 1 3 5 2 | 12 11 1 1 | 128 35 | 5908 | 0.010031 |
|
||
| 1 3 5 2 | 25 11 1 1 | 141 35 | 5921 | 0.015439 |
|
||
| 1 3 5 2 | 26 11 1 1 | 142 35 | 5922 | -0.007230 |
|
||
| 1 3 5 2 | 27 11 1 1 | 143 35 | 5923 | 0.010031 |
|
||
| 1 3 5 2 | 1 11 2 1 | 144 35 | 5924 | -0.008554 |
|
||
| 1 3 5 2 | 20 11 2 1 | 163 35 | 5943 | 0.010893 |
|
||
| 1 3 5 2 | 21 11 2 1 | 164 35 | 5944 | 0.007687 |
|
||
| 5 2 1 3 | 11 3 2 1 | 39 42 | 7009 | -0.008975 |
|
||
| 5 2 1 3 | 12 3 2 1 | 40 42 | 7010 | -0.008270 |
|
||
| 5 2 1 3 | 19 3 2 1 | 47 42 | 7017 | -0.011886 |
|
||
| 5 2 1 3 | 28 3 2 1 | 56 42 | 7026 | -0.015439 |
|
||
| 5 2 1 3 | 1 3 3 1 | 57 42 | 7027 | 0.007230 |
|
||
| 5 2 1 3 | 2 3 3 1 | 58 42 | 7028 | -0.010031 |
|
||
| 5 2 1 3 | 3 3 3 1 | 59 42 | 7029 | 0.008554 |
|
||
| 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | 0.007435 |
|
||
| 5 2 1 3 | 15 3 3 1 | 71 42 | 7041 | 0.008926 |
|
||
| 5 2 1 3 | 16 3 3 1 | 72 42 | 7042 | -0.006862 |
|
||
| 5 2 1 3 | 17 3 3 1 | 73 42 | 7043 | -0.010031 |
|
||
| 6 2 2 3 | 9 3 1 1 | 93 42 | 7063 | -0.010893 |
|
||
| 6 2 2 3 | 10 3 1 1 | 94 42 | 7064 | -0.007687 |
|
||
| 1 2 5 3 | 10 3 1 1 | 126 42 | 7096 | 0.009291 |
|
||
| 1 2 5 3 | 11 3 1 1 | 127 42 | 7097 | -0.007506 |
|
||
| 1 2 5 3 | 13 3 1 1 | 129 42 | 7099 | -0.006825 |
|
||
| 1 2 5 3 | 24 3 1 1 | 140 42 | 7110 | -0.008541 |
|
||
| 1 2 5 3 | 26 3 1 1 | 142 42 | 7112 | 0.007715 |
|
||
| 6 3 1 1 | 3 2 1 2 | 3 17 | 13727 | 0.007427 |
|
||
| 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | 0.016567 |
|
||
| 6 3 1 1 | 15 2 1 2 | 15 17 | 13739 | 0.012522 |
|
||
| 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | 0.016567 |
|
||
| 6 3 1 1 | 12 2 2 2 | 28 17 | 13752 | 0.012522 |
|
||
| 6 3 1 1 | 12 3 1 2 | 12 18 | 13850 | -0.007626 |
|
||
| 6 3 1 1 | 6 3 2 2 | 22 18 | 13860 | -0.007626 |
|
||
| 6 3 1 1 | 2 3 3 3 | 34 33 | 15582 | -0.008467 |
|
||
| 6 3 1 1 | 15 4 2 3 | 31 34 | 15693 | 0.009310 |
|
||
| 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | 0.009671 |
|
||
| 5 3 2 1 | 18 2 1 2 | 66 17 | 13790 | -0.011944 |
|
||
| 8 3 3 1 | 6 2 1 3 | 82 32 | 15516 | -0.007736 |
|
||
| 2 3 5 1 | 3 1 2 2 | 102 16 | 13712 | -0.007639 |
|
||
| 2 3 5 1 | 12 2 1 3 | 96 32 | 15530 | 0.017640 |
|
||
| 2 3 5 1 | 14 2 1 3 | 98 32 | 15532 | 0.007203 |
|
||
| 2 3 5 1 | 7 2 2 3 | 106 32 | 15540 | 0.017640 |
|
||
| 2 3 5 1 | 14 2 2 3 | 113 32 | 15547 | 0.007203 |
|
||
| 2 3 5 1 | 10 3 1 3 | 94 33 | 15642 | -0.008095 |
|
||
| 2 3 5 1 | 5 3 2 3 | 104 33 | 15652 | -0.008095 |
|
||
| 5 4 2 2 | 12 5 1 1 | 60 50 | 17546 | 0.006856 |
|
||
| 5 4 2 2 | 22 5 1 1 | 70 50 | 17556 | 0.006856 |
|
||
| 5 4 2 2 | 8 7 1 1 | 56 52 | 17770 | 0.007119 |
|
||
| 5 4 2 2 | 18 7 1 1 | 66 52 | 17780 | 0.007119 |
|
||
| 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | -0.017932 |
|
||
| 2 4 5 2 | 11 6 2 1 | 110 51 | 17710 | 0.009098 |
|
||
| 5 1 2 3 | 11 23 1 1 | 59 76 | 20509 | -0.017932 |
|
||
| 5 1 2 3 | 12 23 1 1 | 60 76 | 20510 | 0.009098 |
|
||
| 5 1 2 3 | 9 24 1 1 | 57 77 | 20621 | -0.011245 |
|
||
| 5 1 2 3 | 10 24 1 1 | 58 77 | 20622 | 0.006681 |
|
||
| 2 1 5 3 | 2 2 2 1 | 101 55 | 18157 | -0.011245 |
|
||
| 2 1 5 3 | 3 2 2 1 | 102 55 | 18158 | 0.006681 |
|
||
| 6 7 1 5 | 11 4 1 2 | 11 100 | 23197 | 0.008821 |
|
||
| 6 7 1 5 | 5 7 1 2 | 5 103 | 23533 | -0.006807 |
|
||
| 7 2 1 1 | 3 2 1 2 | 3 17 | 26495 | -0.007427 |
|
||
| 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | 0.016567 |
|
||
| 7 2 1 1 | 4 2 2 2 | 20 17 | 26512 | 0.012522 |
|
||
| 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | -0.016567 |
|
||
| 7 2 1 1 | 10 2 3 2 | 42 17 | 26534 | -0.012522 |
|
||
| 7 2 1 1 | 14 3 1 2 | 14 18 | 26620 | -0.007626 |
|
||
| 7 2 1 1 | 7 3 3 2 | 39 18 | 26645 | 0.007626 |
|
||
| 7 2 1 1 | 9 3 1 3 | 9 33 | 28325 | -0.017640 |
|
||
| 7 2 1 1 | 11 3 1 3 | 11 33 | 28327 | -0.007203 |
|
||
| 7 2 1 1 | 2 3 3 3 | 34 33 | 28350 | 0.008467 |
|
||
| 7 2 1 1 | 7 4 1 3 | 7 34 | 28437 | 0.008095 |
|
||
| 7 2 1 1 | 15 4 2 3 | 31 34 | 28461 | -0.009310 |
|
||
| 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | -0.009671 |
|
||
| 5 2 3 1 | 10 2 1 2 | 66 17 | 26558 | 0.011944 |
|
||
| 5 2 3 1 | 26 2 1 3 | 82 32 | 28284 | 0.007736 |
|
||
| 3 2 5 1 | 3 1 2 2 | 102 16 | 26480 | 0.007639 |
|
||
| 3 2 5 1 | 14 2 1 3 | 98 32 | 28300 | 0.017640 |
|
||
| 3 2 5 1 | 6 2 2 3 | 105 32 | 28307 | 0.007203 |
|
||
| 3 2 5 1 | 12 3 1 3 | 96 33 | 28412 | -0.008095 |
|
||
| 7 1 1 2 | 1 4 1 1 | 1 49 | 30141 | 0.017932 |
|
||
| 7 1 1 2 | 2 4 1 1 | 2 49 | 30142 | -0.009098 |
|
||
| 7 1 1 2 | 14 13 3 1 | 46 58 | 31212 | 0.006856 |
|
||
| 7 1 1 2 | 10 15 3 1 | 42 60 | 31436 | 0.007119 |
|
||
| 5 1 3 2 | 15 13 1 1 | 71 58 | 31237 | -0.006856 |
|
||
| 5 1 3 2 | 11 15 1 1 | 67 60 | 31461 | -0.007119 |
|
||
| 3 1 5 2 | 14 4 2 1 | 113 49 | 30253 | 0.011245 |
|
||
| 3 1 5 2 | 15 4 2 1 | 114 49 | 30254 | -0.006681 |
|
||
| 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | -0.017932 |
|
||
| 3 1 5 2 | 10 14 1 1 | 94 59 | 31374 | 0.009098 |
|
||
| 3 1 5 2 | 1 18 1 1 | 85 63 | 31821 | -0.011245 |
|
||
| 3 1 5 2 | 2 18 1 1 | 86 63 | 31822 | 0.006681 |
|
||
| 7 6 1 5 | 11 4 1 2 | 11 100 | 35965 | -0.008821 |
|
||
| 7 6 1 5 | 5 7 1 2 | 5 103 | 36301 | 0.006807 |
|
||
| 8 1 1 1 | 6 3 1 3 | 6 57 | 41474 | 0.008975 |
|
||
| 8 1 1 1 | 2 3 2 3 | 10 57 | 41478 | 0.008270 |
|
||
| 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | 0.014060 |
|
||
| 8 1 1 1 | 2 4 1 3 | 2 58 | 41542 | -0.009618 |
|
||
| 8 1 1 1 | 3 4 1 3 | 3 58 | 41543 | -0.006781 |
|
||
| 8 1 1 1 | 4 4 1 3 | 4 58 | 41544 | -0.010031 |
|
||
| 8 1 1 1 | 5 4 1 3 | 5 58 | 41545 | 0.007200 |
|
||
| 8 1 1 1 | 3 6 2 3 | 11 60 | 41695 | -0.006687 |
|
||
| 8 1 1 1 | 8 6 3 3 | 24 60 | 41708 | 0.009711 |
|
||
| 7 1 2 1 | 7 3 1 3 | 31 57 | 41499 | 0.008112 |
|
||
| 7 1 2 1 | 8 3 1 3 | 32 57 | 41500 | 0.015197 |
|
||
| 7 1 2 1 | 9 3 1 3 | 33 57 | 41501 | 0.011886 |
|
||
| 7 1 2 1 | 10 3 1 3 | 34 57 | 41502 | -0.010213 |
|
||
| 7 1 2 1 | 11 3 1 3 | 35 57 | 41503 | -0.009678 |
|
||
| 7 1 2 1 | 2 6 1 3 | 26 60 | 41710 | -0.006896 |
|
||
| 6 1 3 1 | 4 4 1 3 | 44 58 | 41584 | -0.012156 |
|
||
| 6 1 3 1 | 6 4 1 3 | 46 58 | 41586 | -0.012553 |
|
||
| 6 1 3 1 | 7 4 1 3 | 47 58 | 41587 | -0.010893 |
|
||
| 6 1 3 1 | 9 4 1 3 | 49 58 | 41589 | 0.008091 |
|
||
| 6 1 3 1 | 11 4 1 3 | 51 58 | 41591 | -0.007687 |
|
||
| 6 1 3 1 | 14 5 1 3 | 54 59 | 41666 | 0.012774 |
|
||
| 4 1 5 1 | 2 3 1 3 | 58 57 | 41526 | 0.021424 |
|
||
| 4 1 5 1 | 3 3 1 3 | 59 57 | 41527 | -0.016131 |
|
||
| 4 1 5 1 | 5 3 1 3 | 61 57 | 41529 | 0.010031 |
|
||
| 4 1 5 1 | 6 3 1 3 | 62 57 | 41530 | 0.010439 |
|
||
| 4 1 5 1 | 2 5 1 3 | 58 59 | 41670 | -0.006660 |
|
||
| 4 1 5 1 | 3 6 2 3 | 67 60 | 41751 | -0.008464 |
|
||
| 8 2 1 2 | 6 13 2 1 | 14 94 | 44146 | 0.008975 |
|
||
| 8 2 1 2 | 2 13 3 1 | 18 94 | 44150 | 0.008270 |
|
||
| 8 2 1 2 | 1 14 2 1 | 9 95 | 44213 | -0.021424 |
|
||
| 8 2 1 2 | 2 14 2 1 | 10 95 | 44214 | 0.016131 |
|
||
| 8 2 1 2 | 4 14 2 1 | 12 95 | 44216 | -0.010031 |
|
||
| 8 2 1 2 | 5 14 2 1 | 13 95 | 44217 | -0.010439 |
|
||
| 7 2 2 2 | 15 13 1 1 | 39 94 | 44171 | -0.008112 |
|
||
| 7 2 2 2 | 16 13 1 1 | 40 94 | 44172 | -0.015197 |
|
||
| 6 2 3 2 | 1 13 1 1 | 41 94 | 44173 | 0.011886 |
|
||
| 6 2 3 2 | 2 13 1 1 | 42 94 | 44174 | 0.010213 |
|
||
| 6 2 3 2 | 3 13 1 1 | 43 94 | 44175 | 0.009678 |
|
||
| 6 2 3 2 | 12 14 1 1 | 52 95 | 44256 | 0.012156 |
|
||
| 6 2 3 2 | 14 14 1 1 | 54 95 | 44258 | 0.012553 |
|
||
| 6 2 3 2 | 15 14 1 1 | 55 95 | 44259 | -0.010893 |
|
||
| 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | -0.014060 |
|
||
| 4 2 5 2 | 3 13 2 1 | 67 94 | 44199 | 0.009618 |
|
||
| 4 2 5 2 | 4 13 2 1 | 68 94 | 44200 | 0.006781 |
|
||
| 4 2 5 2 | 5 13 2 1 | 69 94 | 44201 | 0.010031 |
|
||
| 4 2 5 2 | 6 13 2 1 | 70 94 | 44202 | -0.007200 |
|
||
| 4 2 5 2 | 1 14 1 1 | 57 95 | 44261 | -0.008091 |
|
||
| 4 2 5 2 | 3 14 1 1 | 59 95 | 44263 | -0.007687 |
|
||
| 4 2 5 2 | 6 15 1 1 | 62 96 | 44338 | -0.012774 |
|
||
| 4 2 5 2 | 2 15 2 1 | 66 96 | 44342 | 0.006660 |
|
||
| 8 3 1 3 | 1 1 3 1 | 17 97 | 44365 | -0.009711 |
|
||
| 8 3 1 3 | 3 1 3 1 | 19 97 | 44367 | 0.006896 |
|
||
| 8 3 1 3 | 3 2 1 1 | 3 98 | 44423 | 0.008464 |
|
||
| 7 3 2 3 | 10 1 1 1 | 34 97 | 44382 | 0.006687 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9927
|
||
|
||
Printed all single excitations greater than 0.197245
|
||
|
||
Printed all double excitations greater than 0.006616
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 98992
|
||
Converging for 3 roots.
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.933088
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5117202986 13.9246176544
|
||
2 0.5399209949 14.6919976350
|
||
3 0.9135289199 24.8583864273
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -108.800288641605505
|
||
@@ 8 2 -108.772087945359146
|
||
@@ 8 3 -108.398480020313215
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.9246 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2702 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1401 % / 0.5897 %
|
||
|
||
||T1||/||T2|| : 11.6633
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 41 | | 0.653669 |
|
||
| 6 3 | 2 1 | 42 | | -0.253133 |
|
||
| 7 2 | 1 1 | 25 | | 0.653669 |
|
||
| 7 2 | 2 1 | 26 | | -0.253133 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 12 12 2 1 | 40 36 | (-) 5990 | -0.004176 |
|
||
| 5 3 1 2 | 13 12 2 1 | 41 36 | (-) 5991 | -0.003895 |
|
||
| 5 3 1 2 | 14 12 2 1 | 42 36 | (-) 5992 | 0.004225 |
|
||
| 7 3 3 2 | 9 11 1 1 | 109 35 | (+) 5889 | -0.003427 |
|
||
| 1 3 5 2 | 10 11 1 1 | 126 35 | (-) 5906 | 0.004391 |
|
||
| 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | 0.004129 |
|
||
| 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | 0.005620 |
|
||
| 1 3 5 2 | 26 11 1 1 | 142 35 | (-) 5922 | -0.004451 |
|
||
| 5 2 1 3 | 11 3 2 1 | 39 42 | (+) 7009 | -0.003427 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | 0.007228 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | 0.004129 |
|
||
| 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | 0.005620 |
|
||
| 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | -0.006399 |
|
||
| 5 2 1 3 | 1 3 3 1 | 57 42 | (-) 7027 | -0.004451 |
|
||
| 5 2 1 3 | 15 3 3 1 | 71 42 | (-) 7041 | 0.004391 |
|
||
| 1 2 5 3 | 9 3 1 1 | 125 42 | (-) 7095 | -0.004176 |
|
||
| 1 2 5 3 | 10 3 1 1 | 126 42 | (+) 7096 | -0.003539 |
|
||
| 1 2 5 3 | 10 3 1 1 | 126 42 | (-) 7096 | -0.003895 |
|
||
| 1 2 5 3 | 11 3 1 1 | 127 42 | (-) 7097 | 0.004225 |
|
||
| 6 3 1 1 | 3 2 1 2 | 3 17 | (-) 13727 | -0.003734 |
|
||
| 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.008402 |
|
||
| 6 3 1 1 | 15 2 1 2 | 15 17 | (-) 13739 | -0.006335 |
|
||
| 6 3 1 1 | 8 2 2 2 | 24 17 | (-) 13748 | -0.004629 |
|
||
| 6 3 1 1 | 12 2 2 2 | 28 17 | (-) 13752 | -0.004571 |
|
||
| 6 3 1 1 | 12 3 1 2 | 12 18 | (-) 13850 | 0.004131 |
|
||
| 6 3 1 1 | 2 3 3 3 | 34 33 | (-) 15582 | 0.004128 |
|
||
| 6 3 1 1 | 15 4 2 3 | 31 34 | (-) 15693 | -0.003758 |
|
||
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.005025 |
|
||
| 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | 0.005867 |
|
||
| 8 3 3 1 | 6 2 1 3 | 82 32 | (-) 15516 | 0.003817 |
|
||
| 2 3 5 1 | 3 1 2 2 | 102 16 | (-) 13712 | 0.003746 |
|
||
| 2 3 5 1 | 12 2 1 3 | 96 32 | (-) 15530 | -0.008663 |
|
||
| 2 3 5 1 | 14 2 1 3 | 98 32 | (-) 15532 | -0.003645 |
|
||
| 2 3 5 1 | 5 2 2 3 | 104 32 | (-) 15538 | 0.004000 |
|
||
| 2 3 5 1 | 6 2 2 3 | 105 32 | (-) 15539 | 0.003517 |
|
||
| 2 3 5 1 | 10 3 1 3 | 94 33 | (-) 15642 | 0.004119 |
|
||
| 2 3 5 1 | 3 3 2 3 | 102 33 | (-) 15650 | -0.003692 |
|
||
| 6 4 1 2 | 1 4 1 1 | 1 49 | (+) 17373 | -0.003859 |
|
||
| 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | 0.006774 |
|
||
| 6 4 1 2 | 2 4 1 1 | 2 49 | (-) 17374 | -0.005030 |
|
||
| 5 4 2 2 | 22 5 1 1 | 70 50 | (-) 17556 | 0.003517 |
|
||
| 5 4 2 2 | 18 7 1 1 | 66 52 | (-) 17780 | 0.003639 |
|
||
| 2 4 5 2 | 12 5 2 1 | 111 50 | (+) 17597 | -0.005133 |
|
||
| 2 4 5 2 | 12 5 2 1 | 111 50 | (-) 17597 | 0.007759 |
|
||
| 2 4 5 2 | 13 5 2 1 | 112 50 | (-) 17598 | -0.004880 |
|
||
| 2 4 5 2 | 10 6 2 1 | 109 51 | (+) 17709 | 0.003526 |
|
||
| 2 4 5 2 | 8 7 2 1 | 107 52 | (-) 17821 | 0.003831 |
|
||
| 2 4 5 2 | 6 8 2 1 | 105 53 | (-) 17933 | -0.004738 |
|
||
| 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.008654 |
|
||
| 5 1 2 3 | 12 23 1 1 | 60 76 | (-) 20510 | -0.004422 |
|
||
| 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | 0.005543 |
|
||
| 6 7 1 5 | 11 4 1 2 | 11 100 | (-) 23197 | -0.004079 |
|
||
| 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 26495 | -0.003734 |
|
||
| 7 2 1 1 | 16 2 1 2 | 16 17 | (-) 26508 | 0.004629 |
|
||
| 7 2 1 1 | 4 2 2 2 | 20 17 | (-) 26512 | 0.004571 |
|
||
| 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.008402 |
|
||
| 7 2 1 1 | 10 2 3 2 | 42 17 | (-) 26534 | -0.006335 |
|
||
| 7 2 1 1 | 7 3 3 2 | 39 18 | (-) 26645 | 0.004131 |
|
||
| 7 2 1 1 | 9 3 1 3 | 9 33 | (-) 28325 | -0.008663 |
|
||
| 7 2 1 1 | 11 3 1 3 | 11 33 | (-) 28327 | -0.003645 |
|
||
| 7 2 1 1 | 2 3 3 3 | 34 33 | (-) 28350 | 0.004128 |
|
||
| 7 2 1 1 | 7 4 1 3 | 7 34 | (-) 28437 | 0.004119 |
|
||
| 7 2 1 1 | 15 4 2 3 | 31 34 | (-) 28461 | -0.003758 |
|
||
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.005025 |
|
||
| 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | 0.005867 |
|
||
| 5 2 3 1 | 26 2 1 3 | 82 32 | (-) 28284 | 0.003817 |
|
||
| 3 2 5 1 | 3 1 2 2 | 102 16 | (-) 26480 | 0.003746 |
|
||
| 3 2 5 1 | 12 2 1 3 | 96 32 | (-) 28298 | 0.004000 |
|
||
| 3 2 5 1 | 13 2 1 3 | 97 32 | (-) 28299 | 0.003517 |
|
||
| 3 2 5 1 | 10 3 1 3 | 94 33 | (-) 28410 | -0.003692 |
|
||
| 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.008654 |
|
||
| 7 1 1 2 | 2 4 1 1 | 2 49 | (-) 30142 | -0.004422 |
|
||
| 7 1 1 2 | 14 13 3 1 | 46 58 | (-) 31212 | -0.003517 |
|
||
| 7 1 1 2 | 10 15 3 1 | 42 60 | (-) 31436 | -0.003639 |
|
||
| 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | 0.005543 |
|
||
| 3 1 5 2 | 15 11 1 1 | 99 56 | (+) 31037 | -0.003859 |
|
||
| 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | 0.006774 |
|
||
| 3 1 5 2 | 1 11 2 1 | 100 56 | (-) 31038 | -0.005030 |
|
||
| 3 1 5 2 | 11 13 1 1 | 95 58 | (+) 31261 | -0.005133 |
|
||
| 3 1 5 2 | 11 13 1 1 | 95 58 | (-) 31261 | 0.007759 |
|
||
| 3 1 5 2 | 12 13 1 1 | 96 58 | (-) 31262 | -0.004880 |
|
||
| 3 1 5 2 | 9 14 1 1 | 93 59 | (+) 31373 | -0.003526 |
|
||
| 3 1 5 2 | 7 15 1 1 | 91 60 | (-) 31485 | 0.003831 |
|
||
| 3 1 5 2 | 5 16 1 1 | 89 61 | (-) 31597 | -0.004738 |
|
||
| 7 6 1 5 | 11 4 1 2 | 11 100 | (-) 35965 | -0.004079 |
|
||
| 8 1 1 1 | 6 3 1 3 | 6 57 | (+) 41474 | 0.003882 |
|
||
| 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | 0.004637 |
|
||
| 8 1 1 1 | 7 3 1 3 | 7 57 | (+) 41475 | -0.003889 |
|
||
| 8 1 1 1 | 2 3 2 3 | 10 57 | (-) 41478 | 0.004143 |
|
||
| 8 1 1 1 | 1 4 1 3 | 1 58 | (-) 41541 | 0.006775 |
|
||
| 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | -0.004605 |
|
||
| 8 1 1 1 | 4 4 1 3 | 4 58 | (-) 41544 | -0.005118 |
|
||
| 8 1 1 1 | 5 4 1 3 | 5 58 | (-) 41545 | 0.003455 |
|
||
| 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | 0.004603 |
|
||
| 7 1 2 1 | 7 3 1 3 | 31 57 | (+) 41499 | -0.004165 |
|
||
| 7 1 2 1 | 8 3 1 3 | 32 57 | (+) 41500 | -0.004400 |
|
||
| 7 1 2 1 | 8 3 1 3 | 32 57 | (-) 41500 | 0.007186 |
|
||
| 7 1 2 1 | 9 3 1 3 | 33 57 | (-) 41501 | 0.005958 |
|
||
| 7 1 2 1 | 10 3 1 3 | 34 57 | (-) 41502 | -0.004976 |
|
||
| 7 1 2 1 | 11 3 1 3 | 35 57 | (+) 41503 | 0.003984 |
|
||
| 7 1 2 1 | 11 3 1 3 | 35 57 | (-) 41503 | -0.004447 |
|
||
| 6 1 3 1 | 4 4 1 3 | 44 58 | (-) 41584 | -0.005463 |
|
||
| 6 1 3 1 | 6 4 1 3 | 46 58 | (-) 41586 | -0.005930 |
|
||
| 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | -0.005551 |
|
||
| 6 1 3 1 | 9 4 1 3 | 49 58 | (-) 41589 | 0.003970 |
|
||
| 6 1 3 1 | 11 4 1 3 | 51 58 | (-) 41591 | -0.003835 |
|
||
| 6 1 3 1 | 14 5 1 3 | 54 59 | (+) 41666 | -0.004138 |
|
||
| 6 1 3 1 | 14 5 1 3 | 54 59 | (-) 41666 | 0.006453 |
|
||
| 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | 0.011686 |
|
||
| 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | -0.006345 |
|
||
| 4 1 5 1 | 4 3 1 3 | 60 57 | (-) 41528 | -0.004128 |
|
||
| 4 1 5 1 | 6 3 1 3 | 62 57 | (-) 41530 | 0.004143 |
|
||
| 4 1 5 1 | 3 6 2 3 | 67 60 | (-) 41751 | -0.004252 |
|
||
| 8 2 1 2 | 6 13 2 1 | 14 94 | (+) 44146 | -0.003882 |
|
||
| 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | -0.004637 |
|
||
| 8 2 1 2 | 7 13 2 1 | 15 94 | (+) 44147 | -0.003889 |
|
||
| 8 2 1 2 | 2 13 3 1 | 18 94 | (-) 44150 | -0.004143 |
|
||
| 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | 0.011686 |
|
||
| 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | -0.006345 |
|
||
| 8 2 1 2 | 3 14 2 1 | 11 95 | (-) 44215 | -0.004128 |
|
||
| 8 2 1 2 | 5 14 2 1 | 13 95 | (-) 44217 | 0.004143 |
|
||
| 7 2 2 2 | 15 13 1 1 | 39 94 | (+) 44171 | -0.004165 |
|
||
| 7 2 2 2 | 16 13 1 1 | 40 94 | (+) 44172 | -0.004400 |
|
||
| 7 2 2 2 | 16 13 1 1 | 40 94 | (-) 44172 | 0.007186 |
|
||
| 6 2 3 2 | 1 13 1 1 | 41 94 | (-) 44173 | -0.005958 |
|
||
| 6 2 3 2 | 2 13 1 1 | 42 94 | (-) 44174 | -0.004976 |
|
||
| 6 2 3 2 | 3 13 1 1 | 43 94 | (+) 44175 | 0.003984 |
|
||
| 6 2 3 2 | 3 13 1 1 | 43 94 | (-) 44175 | -0.004447 |
|
||
| 6 2 3 2 | 12 14 1 1 | 52 95 | (-) 44256 | -0.005463 |
|
||
| 6 2 3 2 | 14 14 1 1 | 54 95 | (-) 44258 | -0.005930 |
|
||
| 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | 0.005551 |
|
||
| 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | -0.007228 |
|
||
| 4 2 5 2 | 2 13 2 1 | 66 94 | (-) 44198 | 0.006775 |
|
||
| 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | -0.004605 |
|
||
| 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | 0.006399 |
|
||
| 4 2 5 2 | 5 13 2 1 | 69 94 | (-) 44201 | -0.005118 |
|
||
| 4 2 5 2 | 6 13 2 1 | 70 94 | (-) 44202 | 0.003455 |
|
||
| 4 2 5 2 | 1 14 1 1 | 57 95 | (-) 44261 | 0.003970 |
|
||
| 4 2 5 2 | 3 14 1 1 | 59 95 | (-) 44263 | 0.003835 |
|
||
| 4 2 5 2 | 6 15 1 1 | 62 96 | (+) 44338 | -0.004138 |
|
||
| 4 2 5 2 | 6 15 1 1 | 62 96 | (-) 44338 | 0.006453 |
|
||
| 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | 0.004603 |
|
||
| 8 3 1 3 | 2 1 3 1 | 18 97 | (+) 44366 | 0.003539 |
|
||
| 8 3 1 3 | 3 2 1 1 | 3 98 | (-) 44423 | -0.004252 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9932
|
||
|
||
|
||
Printed all single excitations greater than 0.199269
|
||
|
||
|
||
Printed all double excitations greater than 0.003417
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.6920 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7513 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1743 % / 1.0745 %
|
||
|
||
||T1||/||T2|| : 8.8927
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 41 | | -0.661267 |
|
||
| 6 3 | 2 1 | 42 | | 0.232646 |
|
||
| 7 2 | 1 1 | 25 | | 0.661267 |
|
||
| 7 2 | 2 1 | 26 | | -0.232646 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | 0.034708 |
|
||
| 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | -0.034708 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9926
|
||
|
||
|
||
Printed all single excitations greater than 0.198747
|
||
|
||
|
||
Printed all double excitations greater than 0.022349
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.8584 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 19.8633 %
|
||
|
||
Double Excitation Contribution (+/-): 0.9655 % / 79.1712 %
|
||
|
||
||T1||/||T2|| : 0.4979
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 5 | 1 2 | 65 | | 0.322465 |
|
||
| 6 3 | 2 1 | 42 | | -0.177455 |
|
||
| 7 2 | 2 1 | 26 | | -0.177417 |
|
||
| 8 1 | 1 3 | 17 | | -0.124329 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | -0.557507 |
|
||
| 6 3 1 1 | 2 3 3 3 | 34 33 | (-) 15582 | 0.182502 |
|
||
| 6 3 1 1 | 15 4 2 3 | 31 34 | (-) 15693 | 0.202614 |
|
||
| 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | -0.557505 |
|
||
| 7 2 1 1 | 2 3 3 3 | 34 33 | (-) 28350 | 0.182501 |
|
||
| 7 2 1 1 | 15 4 2 3 | 31 34 | (-) 28461 | 0.202613 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9761
|
||
|
||
|
||
Printed all single excitations greater than 0.089137
|
||
|
||
|
||
Printed all double excitations greater than 0.179038
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.913529
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.511745 13.925277
|
||
2 0.539985 14.693739
|
||
3 0.914011 24.871500
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.914011
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.511744 13.925261
|
||
2 0.539984 14.693714
|
||
3 0.914001 24.871245
|
||
|
||
Converged root to diff. 0.000009 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 3 -108.398007488304998
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.9253 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2703 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1401 % / 0.5896 %
|
||
|
||
||T1||/||T2|| : 11.6636
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 41 | | 0.653670 |
|
||
| 6 3 | 2 1 | 42 | | -0.253128 |
|
||
| 7 2 | 1 1 | 25 | | 0.653670 |
|
||
| 7 2 | 2 1 | 26 | | -0.253129 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 12 12 2 1 | 40 36 | (-) 5990 | -0.004176 |
|
||
| 5 3 1 2 | 13 12 2 1 | 41 36 | (-) 5991 | -0.003895 |
|
||
| 5 3 1 2 | 14 12 2 1 | 42 36 | (-) 5992 | 0.004225 |
|
||
| 7 3 3 2 | 9 11 1 1 | 109 35 | (+) 5889 | -0.003427 |
|
||
| 1 3 5 2 | 10 11 1 1 | 126 35 | (-) 5906 | 0.004391 |
|
||
| 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | 0.004129 |
|
||
| 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | 0.005620 |
|
||
| 1 3 5 2 | 26 11 1 1 | 142 35 | (-) 5922 | -0.004451 |
|
||
| 5 2 1 3 | 11 3 2 1 | 39 42 | (+) 7009 | -0.003427 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | 0.007228 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | 0.004129 |
|
||
| 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | 0.005620 |
|
||
| 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | -0.006399 |
|
||
| 5 2 1 3 | 1 3 3 1 | 57 42 | (-) 7027 | -0.004451 |
|
||
| 5 2 1 3 | 15 3 3 1 | 71 42 | (-) 7041 | 0.004391 |
|
||
| 1 2 5 3 | 9 3 1 1 | 125 42 | (-) 7095 | -0.004176 |
|
||
| 1 2 5 3 | 10 3 1 1 | 126 42 | (+) 7096 | -0.003539 |
|
||
| 1 2 5 3 | 10 3 1 1 | 126 42 | (-) 7096 | -0.003895 |
|
||
| 1 2 5 3 | 11 3 1 1 | 127 42 | (-) 7097 | 0.004225 |
|
||
| 6 3 1 1 | 3 2 1 2 | 3 17 | (-) 13727 | -0.003734 |
|
||
| 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.008401 |
|
||
| 6 3 1 1 | 15 2 1 2 | 15 17 | (-) 13739 | -0.006335 |
|
||
| 6 3 1 1 | 8 2 2 2 | 24 17 | (-) 13748 | -0.004629 |
|
||
| 6 3 1 1 | 12 2 2 2 | 28 17 | (-) 13752 | -0.004571 |
|
||
| 6 3 1 1 | 12 3 1 2 | 12 18 | (-) 13850 | 0.004130 |
|
||
| 6 3 1 1 | 2 3 3 3 | 34 33 | (-) 15582 | 0.004126 |
|
||
| 6 3 1 1 | 15 4 2 3 | 31 34 | (-) 15693 | -0.003759 |
|
||
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.005023 |
|
||
| 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | 0.005867 |
|
||
| 8 3 3 1 | 6 2 1 3 | 82 32 | (-) 15516 | 0.003817 |
|
||
| 2 3 5 1 | 3 1 2 2 | 102 16 | (-) 13712 | 0.003746 |
|
||
| 2 3 5 1 | 12 2 1 3 | 96 32 | (-) 15530 | -0.008662 |
|
||
| 2 3 5 1 | 14 2 1 3 | 98 32 | (-) 15532 | -0.003645 |
|
||
| 2 3 5 1 | 5 2 2 3 | 104 32 | (-) 15538 | 0.004000 |
|
||
| 2 3 5 1 | 6 2 2 3 | 105 32 | (-) 15539 | 0.003517 |
|
||
| 2 3 5 1 | 10 3 1 3 | 94 33 | (-) 15642 | 0.004119 |
|
||
| 2 3 5 1 | 3 3 2 3 | 102 33 | (-) 15650 | -0.003692 |
|
||
| 6 4 1 2 | 1 4 1 1 | 1 49 | (+) 17373 | -0.003858 |
|
||
| 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | 0.006774 |
|
||
| 6 4 1 2 | 2 4 1 1 | 2 49 | (-) 17374 | -0.005029 |
|
||
| 5 4 2 2 | 22 5 1 1 | 70 50 | (-) 17556 | 0.003517 |
|
||
| 5 4 2 2 | 18 7 1 1 | 66 52 | (-) 17780 | 0.003639 |
|
||
| 2 4 5 2 | 12 5 2 1 | 111 50 | (+) 17597 | -0.005132 |
|
||
| 2 4 5 2 | 12 5 2 1 | 111 50 | (-) 17597 | 0.007759 |
|
||
| 2 4 5 2 | 13 5 2 1 | 112 50 | (-) 17598 | -0.004879 |
|
||
| 2 4 5 2 | 10 6 2 1 | 109 51 | (+) 17709 | 0.003527 |
|
||
| 2 4 5 2 | 8 7 2 1 | 107 52 | (-) 17821 | 0.003831 |
|
||
| 2 4 5 2 | 6 8 2 1 | 105 53 | (-) 17933 | -0.004738 |
|
||
| 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.008653 |
|
||
| 5 1 2 3 | 12 23 1 1 | 60 76 | (-) 20510 | -0.004421 |
|
||
| 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | 0.005543 |
|
||
| 6 7 1 5 | 11 4 1 2 | 11 100 | (-) 23197 | -0.004078 |
|
||
| 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 26495 | -0.003734 |
|
||
| 7 2 1 1 | 16 2 1 2 | 16 17 | (-) 26508 | 0.004629 |
|
||
| 7 2 1 1 | 4 2 2 2 | 20 17 | (-) 26512 | 0.004571 |
|
||
| 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.008401 |
|
||
| 7 2 1 1 | 10 2 3 2 | 42 17 | (-) 26534 | -0.006335 |
|
||
| 7 2 1 1 | 7 3 3 2 | 39 18 | (-) 26645 | 0.004130 |
|
||
| 7 2 1 1 | 9 3 1 3 | 9 33 | (-) 28325 | -0.008662 |
|
||
| 7 2 1 1 | 11 3 1 3 | 11 33 | (-) 28327 | -0.003645 |
|
||
| 7 2 1 1 | 2 3 3 3 | 34 33 | (-) 28350 | 0.004126 |
|
||
| 7 2 1 1 | 7 4 1 3 | 7 34 | (-) 28437 | 0.004119 |
|
||
| 7 2 1 1 | 15 4 2 3 | 31 34 | (-) 28461 | -0.003759 |
|
||
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.005023 |
|
||
| 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | 0.005867 |
|
||
| 5 2 3 1 | 26 2 1 3 | 82 32 | (-) 28284 | 0.003817 |
|
||
| 3 2 5 1 | 3 1 2 2 | 102 16 | (-) 26480 | 0.003746 |
|
||
| 3 2 5 1 | 12 2 1 3 | 96 32 | (-) 28298 | 0.004000 |
|
||
| 3 2 5 1 | 13 2 1 3 | 97 32 | (-) 28299 | 0.003517 |
|
||
| 3 2 5 1 | 10 3 1 3 | 94 33 | (-) 28410 | -0.003692 |
|
||
| 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.008653 |
|
||
| 7 1 1 2 | 2 4 1 1 | 2 49 | (-) 30142 | -0.004421 |
|
||
| 7 1 1 2 | 14 13 3 1 | 46 58 | (-) 31212 | -0.003517 |
|
||
| 7 1 1 2 | 10 15 3 1 | 42 60 | (-) 31436 | -0.003639 |
|
||
| 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | 0.005543 |
|
||
| 3 1 5 2 | 15 11 1 1 | 99 56 | (+) 31037 | -0.003858 |
|
||
| 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | 0.006774 |
|
||
| 3 1 5 2 | 1 11 2 1 | 100 56 | (-) 31038 | -0.005029 |
|
||
| 3 1 5 2 | 11 13 1 1 | 95 58 | (+) 31261 | -0.005132 |
|
||
| 3 1 5 2 | 11 13 1 1 | 95 58 | (-) 31261 | 0.007759 |
|
||
| 3 1 5 2 | 12 13 1 1 | 96 58 | (-) 31262 | -0.004879 |
|
||
| 3 1 5 2 | 9 14 1 1 | 93 59 | (+) 31373 | -0.003527 |
|
||
| 3 1 5 2 | 7 15 1 1 | 91 60 | (-) 31485 | 0.003831 |
|
||
| 3 1 5 2 | 5 16 1 1 | 89 61 | (-) 31597 | -0.004738 |
|
||
| 7 6 1 5 | 11 4 1 2 | 11 100 | (-) 35965 | -0.004078 |
|
||
| 8 1 1 1 | 6 3 1 3 | 6 57 | (+) 41474 | 0.003882 |
|
||
| 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | 0.004637 |
|
||
| 8 1 1 1 | 7 3 1 3 | 7 57 | (+) 41475 | -0.003888 |
|
||
| 8 1 1 1 | 2 3 2 3 | 10 57 | (-) 41478 | 0.004143 |
|
||
| 8 1 1 1 | 1 4 1 3 | 1 58 | (-) 41541 | 0.006775 |
|
||
| 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | -0.004605 |
|
||
| 8 1 1 1 | 4 4 1 3 | 4 58 | (-) 41544 | -0.005118 |
|
||
| 8 1 1 1 | 5 4 1 3 | 5 58 | (-) 41545 | 0.003455 |
|
||
| 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | 0.004602 |
|
||
| 7 1 2 1 | 7 3 1 3 | 31 57 | (+) 41499 | -0.004165 |
|
||
| 7 1 2 1 | 8 3 1 3 | 32 57 | (+) 41500 | -0.004401 |
|
||
| 7 1 2 1 | 8 3 1 3 | 32 57 | (-) 41500 | 0.007184 |
|
||
| 7 1 2 1 | 9 3 1 3 | 33 57 | (-) 41501 | 0.005957 |
|
||
| 7 1 2 1 | 10 3 1 3 | 34 57 | (-) 41502 | -0.004975 |
|
||
| 7 1 2 1 | 11 3 1 3 | 35 57 | (+) 41503 | 0.003984 |
|
||
| 7 1 2 1 | 11 3 1 3 | 35 57 | (-) 41503 | -0.004447 |
|
||
| 6 1 3 1 | 4 4 1 3 | 44 58 | (-) 41584 | -0.005463 |
|
||
| 6 1 3 1 | 6 4 1 3 | 46 58 | (-) 41586 | -0.005930 |
|
||
| 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | -0.005550 |
|
||
| 6 1 3 1 | 9 4 1 3 | 49 58 | (-) 41589 | 0.003970 |
|
||
| 6 1 3 1 | 11 4 1 3 | 51 58 | (-) 41591 | -0.003835 |
|
||
| 6 1 3 1 | 14 5 1 3 | 54 59 | (+) 41666 | -0.004138 |
|
||
| 6 1 3 1 | 14 5 1 3 | 54 59 | (-) 41666 | 0.006453 |
|
||
| 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | 0.011685 |
|
||
| 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | -0.006345 |
|
||
| 4 1 5 1 | 4 3 1 3 | 60 57 | (-) 41528 | -0.004128 |
|
||
| 4 1 5 1 | 6 3 1 3 | 62 57 | (-) 41530 | 0.004143 |
|
||
| 4 1 5 1 | 3 6 2 3 | 67 60 | (-) 41751 | -0.004252 |
|
||
| 8 2 1 2 | 6 13 2 1 | 14 94 | (+) 44146 | -0.003882 |
|
||
| 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | -0.004637 |
|
||
| 8 2 1 2 | 7 13 2 1 | 15 94 | (+) 44147 | -0.003888 |
|
||
| 8 2 1 2 | 2 13 3 1 | 18 94 | (-) 44150 | -0.004143 |
|
||
| 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | 0.011685 |
|
||
| 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | -0.006345 |
|
||
| 8 2 1 2 | 3 14 2 1 | 11 95 | (-) 44215 | -0.004128 |
|
||
| 8 2 1 2 | 5 14 2 1 | 13 95 | (-) 44217 | 0.004143 |
|
||
| 7 2 2 2 | 15 13 1 1 | 39 94 | (+) 44171 | -0.004165 |
|
||
| 7 2 2 2 | 16 13 1 1 | 40 94 | (+) 44172 | -0.004401 |
|
||
| 7 2 2 2 | 16 13 1 1 | 40 94 | (-) 44172 | 0.007184 |
|
||
| 6 2 3 2 | 1 13 1 1 | 41 94 | (-) 44173 | -0.005957 |
|
||
| 6 2 3 2 | 2 13 1 1 | 42 94 | (-) 44174 | -0.004975 |
|
||
| 6 2 3 2 | 3 13 1 1 | 43 94 | (+) 44175 | 0.003984 |
|
||
| 6 2 3 2 | 3 13 1 1 | 43 94 | (-) 44175 | -0.004447 |
|
||
| 6 2 3 2 | 12 14 1 1 | 52 95 | (-) 44256 | -0.005463 |
|
||
| 6 2 3 2 | 14 14 1 1 | 54 95 | (-) 44258 | -0.005930 |
|
||
| 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | 0.005550 |
|
||
| 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | -0.007228 |
|
||
| 4 2 5 2 | 2 13 2 1 | 66 94 | (-) 44198 | 0.006775 |
|
||
| 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | -0.004605 |
|
||
| 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | 0.006399 |
|
||
| 4 2 5 2 | 5 13 2 1 | 69 94 | (-) 44201 | -0.005118 |
|
||
| 4 2 5 2 | 6 13 2 1 | 70 94 | (-) 44202 | 0.003455 |
|
||
| 4 2 5 2 | 1 14 1 1 | 57 95 | (-) 44261 | 0.003970 |
|
||
| 4 2 5 2 | 3 14 1 1 | 59 95 | (-) 44263 | 0.003835 |
|
||
| 4 2 5 2 | 6 15 1 1 | 62 96 | (+) 44338 | -0.004138 |
|
||
| 4 2 5 2 | 6 15 1 1 | 62 96 | (-) 44338 | 0.006453 |
|
||
| 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | 0.004602 |
|
||
| 8 3 1 3 | 2 1 3 1 | 18 97 | (+) 44366 | 0.003539 |
|
||
| 8 3 1 3 | 3 2 1 1 | 3 98 | (-) 44423 | -0.004252 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9932
|
||
|
||
|
||
Printed all single excitations greater than 0.199269
|
||
|
||
|
||
Printed all double excitations greater than 0.003417
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.6937 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7527 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1741 % / 1.0732 %
|
||
|
||
||T1||/||T2|| : 8.8979
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 41 | | -0.661275 |
|
||
| 6 3 | 2 1 | 42 | | 0.232640 |
|
||
| 7 2 | 1 1 | 25 | | 0.661275 |
|
||
| 7 2 | 2 1 | 26 | | -0.232640 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | 0.034666 |
|
||
| 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | -0.034666 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9926
|
||
|
||
|
||
Printed all single excitations greater than 0.198749
|
||
|
||
|
||
Printed all double excitations greater than 0.022337
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.8712 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 20.4523 %
|
||
|
||
Double Excitation Contribution (+/-): 0.9598 % / 78.5879 %
|
||
|
||
||T1||/||T2|| : 0.5071
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 5 | 1 2 | 65 | | 0.323166 |
|
||
| 6 3 | 2 1 | 42 | | -0.183850 |
|
||
| 7 2 | 2 1 | 26 | | -0.183876 |
|
||
| 8 1 | 1 3 | 17 | | -0.123957 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | -0.555345 |
|
||
| 6 3 1 1 | 2 3 3 3 | 34 33 | (-) 15582 | 0.181637 |
|
||
| 6 3 1 1 | 15 4 2 3 | 31 34 | (-) 15693 | 0.202127 |
|
||
| 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | -0.555344 |
|
||
| 7 2 1 1 | 2 3 3 3 | 34 33 | (-) 28350 | 0.181638 |
|
||
| 7 2 1 1 | 15 4 2 3 | 31 34 | (-) 28461 | 0.202127 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9757
|
||
|
||
|
||
Printed all single excitations greater than 0.090448
|
||
|
||
|
||
Printed all double excitations greater than 0.178379
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.539984
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.512405 13.943245
|
||
2 0.541081 14.723554
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.541081
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.512404 13.943215
|
||
2 0.541079 14.723509
|
||
|
||
Converged root to diff. 0.000002 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 2 -108.770929916743555
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.9432 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2805 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1376 % / 0.5819 %
|
||
|
||
||T1||/||T2|| : 11.7464
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 41 | | 0.653639 |
|
||
| 6 3 | 2 1 | 42 | | -0.253251 |
|
||
| 7 2 | 1 1 | 25 | | 0.653639 |
|
||
| 7 2 | 2 1 | 26 | | -0.253251 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 12 12 2 1 | 40 36 | (-) 5990 | -0.004149 |
|
||
| 5 3 1 2 | 13 12 2 1 | 41 36 | (-) 5991 | -0.003886 |
|
||
| 5 3 1 2 | 14 12 2 1 | 42 36 | (-) 5992 | 0.004213 |
|
||
| 7 3 3 2 | 9 11 1 1 | 109 35 | (+) 5889 | -0.003405 |
|
||
| 1 3 5 2 | 10 11 1 1 | 126 35 | (-) 5906 | 0.004383 |
|
||
| 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | 0.004097 |
|
||
| 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | 0.005590 |
|
||
| 1 3 5 2 | 26 11 1 1 | 142 35 | (-) 5922 | -0.004437 |
|
||
| 5 2 1 3 | 11 3 2 1 | 39 42 | (+) 7009 | -0.003405 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | 0.007038 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | 0.004097 |
|
||
| 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | 0.005590 |
|
||
| 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | -0.006339 |
|
||
| 5 2 1 3 | 1 3 3 1 | 57 42 | (-) 7027 | -0.004437 |
|
||
| 5 2 1 3 | 15 3 3 1 | 71 42 | (-) 7041 | 0.004383 |
|
||
| 1 2 5 3 | 9 3 1 1 | 125 42 | (-) 7095 | -0.004149 |
|
||
| 1 2 5 3 | 10 3 1 1 | 126 42 | (+) 7096 | -0.003523 |
|
||
| 1 2 5 3 | 10 3 1 1 | 126 42 | (-) 7096 | -0.003886 |
|
||
| 1 2 5 3 | 11 3 1 1 | 127 42 | (-) 7097 | 0.004213 |
|
||
| 6 3 1 1 | 3 2 1 2 | 3 17 | (-) 13727 | -0.003731 |
|
||
| 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.008349 |
|
||
| 6 3 1 1 | 15 2 1 2 | 15 17 | (-) 13739 | -0.006325 |
|
||
| 6 3 1 1 | 8 2 2 2 | 24 17 | (-) 13748 | -0.004600 |
|
||
| 6 3 1 1 | 12 2 2 2 | 28 17 | (-) 13752 | -0.004564 |
|
||
| 6 3 1 1 | 12 3 1 2 | 12 18 | (-) 13850 | 0.004116 |
|
||
| 6 3 1 1 | 2 3 3 3 | 34 33 | (-) 15582 | 0.004051 |
|
||
| 6 3 1 1 | 15 4 2 3 | 31 34 | (-) 15693 | -0.003674 |
|
||
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.004981 |
|
||
| 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | 0.005828 |
|
||
| 8 3 3 1 | 6 2 1 3 | 82 32 | (-) 15516 | 0.003790 |
|
||
| 2 3 5 1 | 3 1 2 2 | 102 16 | (-) 13712 | 0.003739 |
|
||
| 2 3 5 1 | 12 2 1 3 | 96 32 | (-) 15530 | -0.008567 |
|
||
| 2 3 5 1 | 14 2 1 3 | 98 32 | (-) 15532 | -0.003641 |
|
||
| 2 3 5 1 | 5 2 2 3 | 104 32 | (-) 15538 | 0.003945 |
|
||
| 2 3 5 1 | 6 2 2 3 | 105 32 | (-) 15539 | 0.003458 |
|
||
| 2 3 5 1 | 10 3 1 3 | 94 33 | (-) 15642 | 0.004087 |
|
||
| 2 3 5 1 | 3 3 2 3 | 102 33 | (-) 15650 | -0.003652 |
|
||
| 6 4 1 2 | 1 4 1 1 | 1 49 | (+) 17373 | -0.003744 |
|
||
| 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | 0.006669 |
|
||
| 6 4 1 2 | 2 4 1 1 | 2 49 | (-) 17374 | -0.004974 |
|
||
| 5 4 2 2 | 22 5 1 1 | 70 50 | (-) 17556 | 0.003498 |
|
||
| 5 4 2 2 | 18 7 1 1 | 66 52 | (-) 17780 | 0.003626 |
|
||
| 2 4 5 2 | 12 5 2 1 | 111 50 | (+) 17597 | -0.005077 |
|
||
| 2 4 5 2 | 12 5 2 1 | 111 50 | (-) 17597 | 0.007697 |
|
||
| 2 4 5 2 | 13 5 2 1 | 112 50 | (-) 17598 | -0.004852 |
|
||
| 2 4 5 2 | 10 6 2 1 | 109 51 | (+) 17709 | 0.003496 |
|
||
| 2 4 5 2 | 8 7 2 1 | 107 52 | (-) 17821 | 0.003805 |
|
||
| 2 4 5 2 | 6 8 2 1 | 105 53 | (-) 17933 | -0.004717 |
|
||
| 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.008589 |
|
||
| 5 1 2 3 | 12 23 1 1 | 60 76 | (-) 20510 | -0.004398 |
|
||
| 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | 0.005530 |
|
||
| 6 7 1 5 | 11 4 1 2 | 11 100 | (-) 23197 | -0.004054 |
|
||
| 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 26495 | -0.003731 |
|
||
| 7 2 1 1 | 16 2 1 2 | 16 17 | (-) 26508 | 0.004600 |
|
||
| 7 2 1 1 | 4 2 2 2 | 20 17 | (-) 26512 | 0.004564 |
|
||
| 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.008349 |
|
||
| 7 2 1 1 | 10 2 3 2 | 42 17 | (-) 26534 | -0.006325 |
|
||
| 7 2 1 1 | 7 3 3 2 | 39 18 | (-) 26645 | 0.004116 |
|
||
| 7 2 1 1 | 9 3 1 3 | 9 33 | (-) 28325 | -0.008567 |
|
||
| 7 2 1 1 | 11 3 1 3 | 11 33 | (-) 28327 | -0.003641 |
|
||
| 7 2 1 1 | 2 3 3 3 | 34 33 | (-) 28350 | 0.004051 |
|
||
| 7 2 1 1 | 7 4 1 3 | 7 34 | (-) 28437 | 0.004087 |
|
||
| 7 2 1 1 | 15 4 2 3 | 31 34 | (-) 28461 | -0.003674 |
|
||
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.004981 |
|
||
| 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | 0.005828 |
|
||
| 5 2 3 1 | 26 2 1 3 | 82 32 | (-) 28284 | 0.003790 |
|
||
| 3 2 5 1 | 3 1 2 2 | 102 16 | (-) 26480 | 0.003739 |
|
||
| 3 2 5 1 | 12 2 1 3 | 96 32 | (-) 28298 | 0.003945 |
|
||
| 3 2 5 1 | 13 2 1 3 | 97 32 | (-) 28299 | 0.003458 |
|
||
| 3 2 5 1 | 10 3 1 3 | 94 33 | (-) 28410 | -0.003652 |
|
||
| 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.008589 |
|
||
| 7 1 1 2 | 2 4 1 1 | 2 49 | (-) 30142 | -0.004398 |
|
||
| 7 1 1 2 | 14 13 3 1 | 46 58 | (-) 31212 | -0.003498 |
|
||
| 7 1 1 2 | 10 15 3 1 | 42 60 | (-) 31436 | -0.003626 |
|
||
| 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | 0.005530 |
|
||
| 3 1 5 2 | 15 11 1 1 | 99 56 | (+) 31037 | -0.003744 |
|
||
| 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | 0.006669 |
|
||
| 3 1 5 2 | 1 11 2 1 | 100 56 | (-) 31038 | -0.004974 |
|
||
| 3 1 5 2 | 11 13 1 1 | 95 58 | (+) 31261 | -0.005077 |
|
||
| 3 1 5 2 | 11 13 1 1 | 95 58 | (-) 31261 | 0.007697 |
|
||
| 3 1 5 2 | 12 13 1 1 | 96 58 | (-) 31262 | -0.004852 |
|
||
| 3 1 5 2 | 9 14 1 1 | 93 59 | (+) 31373 | -0.003496 |
|
||
| 3 1 5 2 | 7 15 1 1 | 91 60 | (-) 31485 | 0.003805 |
|
||
| 3 1 5 2 | 5 16 1 1 | 89 61 | (-) 31597 | -0.004717 |
|
||
| 7 6 1 5 | 11 4 1 2 | 11 100 | (-) 35965 | -0.004054 |
|
||
| 8 1 1 1 | 6 3 1 3 | 6 57 | (+) 41474 | 0.003858 |
|
||
| 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | 0.004610 |
|
||
| 8 1 1 1 | 7 3 1 3 | 7 57 | (+) 41475 | -0.003873 |
|
||
| 8 1 1 1 | 2 3 2 3 | 10 57 | (-) 41478 | 0.004135 |
|
||
| 8 1 1 1 | 1 4 1 3 | 1 58 | (-) 41541 | 0.006586 |
|
||
| 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | -0.004584 |
|
||
| 8 1 1 1 | 4 4 1 3 | 4 58 | (-) 41544 | -0.005111 |
|
||
| 8 1 1 1 | 5 4 1 3 | 5 58 | (-) 41545 | 0.003468 |
|
||
| 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | 0.004545 |
|
||
| 7 1 2 1 | 7 3 1 3 | 31 57 | (+) 41499 | -0.004037 |
|
||
| 7 1 2 1 | 8 3 1 3 | 32 57 | (+) 41500 | -0.004253 |
|
||
| 7 1 2 1 | 8 3 1 3 | 32 57 | (-) 41500 | 0.007008 |
|
||
| 7 1 2 1 | 9 3 1 3 | 33 57 | (-) 41501 | 0.005891 |
|
||
| 7 1 2 1 | 10 3 1 3 | 34 57 | (-) 41502 | -0.004925 |
|
||
| 7 1 2 1 | 11 3 1 3 | 35 57 | (+) 41503 | 0.003952 |
|
||
| 7 1 2 1 | 11 3 1 3 | 35 57 | (-) 41503 | -0.004417 |
|
||
| 6 1 3 1 | 4 4 1 3 | 44 58 | (-) 41584 | -0.005339 |
|
||
| 6 1 3 1 | 6 4 1 3 | 46 58 | (-) 41586 | -0.005878 |
|
||
| 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | -0.005512 |
|
||
| 6 1 3 1 | 9 4 1 3 | 49 58 | (-) 41589 | 0.003954 |
|
||
| 6 1 3 1 | 11 4 1 3 | 51 58 | (-) 41591 | -0.003826 |
|
||
| 6 1 3 1 | 14 5 1 3 | 54 59 | (+) 41666 | -0.004056 |
|
||
| 6 1 3 1 | 14 5 1 3 | 54 59 | (-) 41666 | 0.006350 |
|
||
| 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | 0.011444 |
|
||
| 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | -0.006312 |
|
||
| 4 1 5 1 | 4 3 1 3 | 60 57 | (-) 41528 | -0.004080 |
|
||
| 4 1 5 1 | 6 3 1 3 | 62 57 | (-) 41530 | 0.004155 |
|
||
| 4 1 5 1 | 3 6 2 3 | 67 60 | (-) 41751 | -0.004192 |
|
||
| 8 2 1 2 | 6 13 2 1 | 14 94 | (+) 44146 | -0.003858 |
|
||
| 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | -0.004610 |
|
||
| 8 2 1 2 | 7 13 2 1 | 15 94 | (+) 44147 | -0.003873 |
|
||
| 8 2 1 2 | 2 13 3 1 | 18 94 | (-) 44150 | -0.004135 |
|
||
| 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | 0.011444 |
|
||
| 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | -0.006312 |
|
||
| 8 2 1 2 | 3 14 2 1 | 11 95 | (-) 44215 | -0.004080 |
|
||
| 8 2 1 2 | 5 14 2 1 | 13 95 | (-) 44217 | 0.004155 |
|
||
| 7 2 2 2 | 15 13 1 1 | 39 94 | (+) 44171 | -0.004037 |
|
||
| 7 2 2 2 | 16 13 1 1 | 40 94 | (+) 44172 | -0.004253 |
|
||
| 7 2 2 2 | 16 13 1 1 | 40 94 | (-) 44172 | 0.007008 |
|
||
| 6 2 3 2 | 1 13 1 1 | 41 94 | (-) 44173 | -0.005891 |
|
||
| 6 2 3 2 | 2 13 1 1 | 42 94 | (-) 44174 | -0.004925 |
|
||
| 6 2 3 2 | 3 13 1 1 | 43 94 | (+) 44175 | 0.003952 |
|
||
| 6 2 3 2 | 3 13 1 1 | 43 94 | (-) 44175 | -0.004417 |
|
||
| 6 2 3 2 | 12 14 1 1 | 52 95 | (-) 44256 | -0.005339 |
|
||
| 6 2 3 2 | 14 14 1 1 | 54 95 | (-) 44258 | -0.005878 |
|
||
| 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | 0.005512 |
|
||
| 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | -0.007038 |
|
||
| 4 2 5 2 | 2 13 2 1 | 66 94 | (-) 44198 | 0.006586 |
|
||
| 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | -0.004584 |
|
||
| 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | 0.006339 |
|
||
| 4 2 5 2 | 5 13 2 1 | 69 94 | (-) 44201 | -0.005111 |
|
||
| 4 2 5 2 | 6 13 2 1 | 70 94 | (-) 44202 | 0.003468 |
|
||
| 4 2 5 2 | 1 14 1 1 | 57 95 | (-) 44261 | 0.003954 |
|
||
| 4 2 5 2 | 3 14 1 1 | 59 95 | (-) 44263 | 0.003826 |
|
||
| 4 2 5 2 | 6 15 1 1 | 62 96 | (+) 44338 | -0.004056 |
|
||
| 4 2 5 2 | 6 15 1 1 | 62 96 | (-) 44338 | 0.006350 |
|
||
| 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | 0.004545 |
|
||
| 8 3 1 3 | 2 1 3 1 | 18 97 | (+) 44366 | 0.003523 |
|
||
| 8 3 1 3 | 3 2 1 1 | 3 98 | (-) 44423 | -0.004192 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9932
|
||
|
||
|
||
Printed all single excitations greater than 0.199279
|
||
|
||
|
||
Printed all double excitations greater than 0.003393
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.7235 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7830 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1711 % / 1.0458 %
|
||
|
||
||T1||/||T2|| : 9.0095
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 41 | | -0.661341 |
|
||
| 6 3 | 2 1 | 42 | | 0.232766 |
|
||
| 7 2 | 1 1 | 25 | | 0.661341 |
|
||
| 7 2 | 2 1 | 26 | | -0.232766 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | 0.033654 |
|
||
| 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | -0.033654 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9927
|
||
|
||
|
||
Printed all single excitations greater than 0.198779
|
||
|
||
|
||
Printed all double excitations greater than 0.022063
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.512404
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.512433 13.943999
|
||
|
||
Converged root to diff. -0.000029 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 1 -108.799576407985782
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.9440 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2805 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1376 % / 0.5819 %
|
||
|
||
||T1||/||T2|| : 11.7464
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 41 | | 0.653639 |
|
||
| 6 3 | 2 1 | 42 | | -0.253251 |
|
||
| 7 2 | 1 1 | 25 | | 0.653639 |
|
||
| 7 2 | 2 1 | 26 | | -0.253251 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 12 12 2 1 | 40 36 | (-) 5990 | -0.004149 |
|
||
| 5 3 1 2 | 13 12 2 1 | 41 36 | (-) 5991 | -0.003886 |
|
||
| 5 3 1 2 | 14 12 2 1 | 42 36 | (-) 5992 | 0.004213 |
|
||
| 7 3 3 2 | 9 11 1 1 | 109 35 | (+) 5889 | -0.003405 |
|
||
| 1 3 5 2 | 10 11 1 1 | 126 35 | (-) 5906 | 0.004383 |
|
||
| 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | 0.004097 |
|
||
| 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | 0.005590 |
|
||
| 1 3 5 2 | 26 11 1 1 | 142 35 | (-) 5922 | -0.004437 |
|
||
| 5 2 1 3 | 11 3 2 1 | 39 42 | (+) 7009 | -0.003405 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | 0.007038 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | 0.004097 |
|
||
| 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | 0.005590 |
|
||
| 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | -0.006339 |
|
||
| 5 2 1 3 | 1 3 3 1 | 57 42 | (-) 7027 | -0.004437 |
|
||
| 5 2 1 3 | 15 3 3 1 | 71 42 | (-) 7041 | 0.004383 |
|
||
| 1 2 5 3 | 9 3 1 1 | 125 42 | (-) 7095 | -0.004149 |
|
||
| 1 2 5 3 | 10 3 1 1 | 126 42 | (+) 7096 | -0.003523 |
|
||
| 1 2 5 3 | 10 3 1 1 | 126 42 | (-) 7096 | -0.003886 |
|
||
| 1 2 5 3 | 11 3 1 1 | 127 42 | (-) 7097 | 0.004213 |
|
||
| 6 3 1 1 | 3 2 1 2 | 3 17 | (-) 13727 | -0.003731 |
|
||
| 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.008349 |
|
||
| 6 3 1 1 | 15 2 1 2 | 15 17 | (-) 13739 | -0.006325 |
|
||
| 6 3 1 1 | 8 2 2 2 | 24 17 | (-) 13748 | -0.004600 |
|
||
| 6 3 1 1 | 12 2 2 2 | 28 17 | (-) 13752 | -0.004564 |
|
||
| 6 3 1 1 | 12 3 1 2 | 12 18 | (-) 13850 | 0.004116 |
|
||
| 6 3 1 1 | 2 3 3 3 | 34 33 | (-) 15582 | 0.004051 |
|
||
| 6 3 1 1 | 15 4 2 3 | 31 34 | (-) 15693 | -0.003674 |
|
||
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.004981 |
|
||
| 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | 0.005828 |
|
||
| 8 3 3 1 | 6 2 1 3 | 82 32 | (-) 15516 | 0.003790 |
|
||
| 2 3 5 1 | 3 1 2 2 | 102 16 | (-) 13712 | 0.003739 |
|
||
| 2 3 5 1 | 12 2 1 3 | 96 32 | (-) 15530 | -0.008567 |
|
||
| 2 3 5 1 | 14 2 1 3 | 98 32 | (-) 15532 | -0.003641 |
|
||
| 2 3 5 1 | 5 2 2 3 | 104 32 | (-) 15538 | 0.003945 |
|
||
| 2 3 5 1 | 6 2 2 3 | 105 32 | (-) 15539 | 0.003458 |
|
||
| 2 3 5 1 | 10 3 1 3 | 94 33 | (-) 15642 | 0.004087 |
|
||
| 2 3 5 1 | 3 3 2 3 | 102 33 | (-) 15650 | -0.003652 |
|
||
| 6 4 1 2 | 1 4 1 1 | 1 49 | (+) 17373 | -0.003744 |
|
||
| 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | 0.006669 |
|
||
| 6 4 1 2 | 2 4 1 1 | 2 49 | (-) 17374 | -0.004974 |
|
||
| 5 4 2 2 | 22 5 1 1 | 70 50 | (-) 17556 | 0.003498 |
|
||
| 5 4 2 2 | 18 7 1 1 | 66 52 | (-) 17780 | 0.003626 |
|
||
| 2 4 5 2 | 12 5 2 1 | 111 50 | (+) 17597 | -0.005077 |
|
||
| 2 4 5 2 | 12 5 2 1 | 111 50 | (-) 17597 | 0.007697 |
|
||
| 2 4 5 2 | 13 5 2 1 | 112 50 | (-) 17598 | -0.004852 |
|
||
| 2 4 5 2 | 10 6 2 1 | 109 51 | (+) 17709 | 0.003496 |
|
||
| 2 4 5 2 | 8 7 2 1 | 107 52 | (-) 17821 | 0.003805 |
|
||
| 2 4 5 2 | 6 8 2 1 | 105 53 | (-) 17933 | -0.004717 |
|
||
| 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.008589 |
|
||
| 5 1 2 3 | 12 23 1 1 | 60 76 | (-) 20510 | -0.004398 |
|
||
| 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | 0.005530 |
|
||
| 6 7 1 5 | 11 4 1 2 | 11 100 | (-) 23197 | -0.004054 |
|
||
| 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 26495 | -0.003731 |
|
||
| 7 2 1 1 | 16 2 1 2 | 16 17 | (-) 26508 | 0.004600 |
|
||
| 7 2 1 1 | 4 2 2 2 | 20 17 | (-) 26512 | 0.004564 |
|
||
| 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.008349 |
|
||
| 7 2 1 1 | 10 2 3 2 | 42 17 | (-) 26534 | -0.006325 |
|
||
| 7 2 1 1 | 7 3 3 2 | 39 18 | (-) 26645 | 0.004116 |
|
||
| 7 2 1 1 | 9 3 1 3 | 9 33 | (-) 28325 | -0.008567 |
|
||
| 7 2 1 1 | 11 3 1 3 | 11 33 | (-) 28327 | -0.003641 |
|
||
| 7 2 1 1 | 2 3 3 3 | 34 33 | (-) 28350 | 0.004051 |
|
||
| 7 2 1 1 | 7 4 1 3 | 7 34 | (-) 28437 | 0.004087 |
|
||
| 7 2 1 1 | 15 4 2 3 | 31 34 | (-) 28461 | -0.003674 |
|
||
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.004981 |
|
||
| 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | 0.005828 |
|
||
| 5 2 3 1 | 26 2 1 3 | 82 32 | (-) 28284 | 0.003790 |
|
||
| 3 2 5 1 | 3 1 2 2 | 102 16 | (-) 26480 | 0.003739 |
|
||
| 3 2 5 1 | 12 2 1 3 | 96 32 | (-) 28298 | 0.003945 |
|
||
| 3 2 5 1 | 13 2 1 3 | 97 32 | (-) 28299 | 0.003458 |
|
||
| 3 2 5 1 | 10 3 1 3 | 94 33 | (-) 28410 | -0.003652 |
|
||
| 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.008589 |
|
||
| 7 1 1 2 | 2 4 1 1 | 2 49 | (-) 30142 | -0.004398 |
|
||
| 7 1 1 2 | 14 13 3 1 | 46 58 | (-) 31212 | -0.003498 |
|
||
| 7 1 1 2 | 10 15 3 1 | 42 60 | (-) 31436 | -0.003626 |
|
||
| 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | 0.005530 |
|
||
| 3 1 5 2 | 15 11 1 1 | 99 56 | (+) 31037 | -0.003744 |
|
||
| 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | 0.006669 |
|
||
| 3 1 5 2 | 1 11 2 1 | 100 56 | (-) 31038 | -0.004974 |
|
||
| 3 1 5 2 | 11 13 1 1 | 95 58 | (+) 31261 | -0.005077 |
|
||
| 3 1 5 2 | 11 13 1 1 | 95 58 | (-) 31261 | 0.007697 |
|
||
| 3 1 5 2 | 12 13 1 1 | 96 58 | (-) 31262 | -0.004852 |
|
||
| 3 1 5 2 | 9 14 1 1 | 93 59 | (+) 31373 | -0.003496 |
|
||
| 3 1 5 2 | 7 15 1 1 | 91 60 | (-) 31485 | 0.003805 |
|
||
| 3 1 5 2 | 5 16 1 1 | 89 61 | (-) 31597 | -0.004717 |
|
||
| 7 6 1 5 | 11 4 1 2 | 11 100 | (-) 35965 | -0.004054 |
|
||
| 8 1 1 1 | 6 3 1 3 | 6 57 | (+) 41474 | 0.003858 |
|
||
| 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | 0.004610 |
|
||
| 8 1 1 1 | 7 3 1 3 | 7 57 | (+) 41475 | -0.003873 |
|
||
| 8 1 1 1 | 2 3 2 3 | 10 57 | (-) 41478 | 0.004135 |
|
||
| 8 1 1 1 | 1 4 1 3 | 1 58 | (-) 41541 | 0.006586 |
|
||
| 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | -0.004584 |
|
||
| 8 1 1 1 | 4 4 1 3 | 4 58 | (-) 41544 | -0.005111 |
|
||
| 8 1 1 1 | 5 4 1 3 | 5 58 | (-) 41545 | 0.003468 |
|
||
| 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | 0.004545 |
|
||
| 7 1 2 1 | 7 3 1 3 | 31 57 | (+) 41499 | -0.004037 |
|
||
| 7 1 2 1 | 8 3 1 3 | 32 57 | (+) 41500 | -0.004253 |
|
||
| 7 1 2 1 | 8 3 1 3 | 32 57 | (-) 41500 | 0.007008 |
|
||
| 7 1 2 1 | 9 3 1 3 | 33 57 | (-) 41501 | 0.005891 |
|
||
| 7 1 2 1 | 10 3 1 3 | 34 57 | (-) 41502 | -0.004925 |
|
||
| 7 1 2 1 | 11 3 1 3 | 35 57 | (+) 41503 | 0.003952 |
|
||
| 7 1 2 1 | 11 3 1 3 | 35 57 | (-) 41503 | -0.004417 |
|
||
| 6 1 3 1 | 4 4 1 3 | 44 58 | (-) 41584 | -0.005339 |
|
||
| 6 1 3 1 | 6 4 1 3 | 46 58 | (-) 41586 | -0.005878 |
|
||
| 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | -0.005512 |
|
||
| 6 1 3 1 | 9 4 1 3 | 49 58 | (-) 41589 | 0.003954 |
|
||
| 6 1 3 1 | 11 4 1 3 | 51 58 | (-) 41591 | -0.003826 |
|
||
| 6 1 3 1 | 14 5 1 3 | 54 59 | (+) 41666 | -0.004056 |
|
||
| 6 1 3 1 | 14 5 1 3 | 54 59 | (-) 41666 | 0.006350 |
|
||
| 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | 0.011444 |
|
||
| 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | -0.006312 |
|
||
| 4 1 5 1 | 4 3 1 3 | 60 57 | (-) 41528 | -0.004080 |
|
||
| 4 1 5 1 | 6 3 1 3 | 62 57 | (-) 41530 | 0.004155 |
|
||
| 4 1 5 1 | 3 6 2 3 | 67 60 | (-) 41751 | -0.004192 |
|
||
| 8 2 1 2 | 6 13 2 1 | 14 94 | (+) 44146 | -0.003858 |
|
||
| 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | -0.004610 |
|
||
| 8 2 1 2 | 7 13 2 1 | 15 94 | (+) 44147 | -0.003873 |
|
||
| 8 2 1 2 | 2 13 3 1 | 18 94 | (-) 44150 | -0.004135 |
|
||
| 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | 0.011444 |
|
||
| 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | -0.006312 |
|
||
| 8 2 1 2 | 3 14 2 1 | 11 95 | (-) 44215 | -0.004080 |
|
||
| 8 2 1 2 | 5 14 2 1 | 13 95 | (-) 44217 | 0.004155 |
|
||
| 7 2 2 2 | 15 13 1 1 | 39 94 | (+) 44171 | -0.004037 |
|
||
| 7 2 2 2 | 16 13 1 1 | 40 94 | (+) 44172 | -0.004253 |
|
||
| 7 2 2 2 | 16 13 1 1 | 40 94 | (-) 44172 | 0.007008 |
|
||
| 6 2 3 2 | 1 13 1 1 | 41 94 | (-) 44173 | -0.005891 |
|
||
| 6 2 3 2 | 2 13 1 1 | 42 94 | (-) 44174 | -0.004925 |
|
||
| 6 2 3 2 | 3 13 1 1 | 43 94 | (+) 44175 | 0.003952 |
|
||
| 6 2 3 2 | 3 13 1 1 | 43 94 | (-) 44175 | -0.004417 |
|
||
| 6 2 3 2 | 12 14 1 1 | 52 95 | (-) 44256 | -0.005339 |
|
||
| 6 2 3 2 | 14 14 1 1 | 54 95 | (-) 44258 | -0.005878 |
|
||
| 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | 0.005512 |
|
||
| 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | -0.007038 |
|
||
| 4 2 5 2 | 2 13 2 1 | 66 94 | (-) 44198 | 0.006586 |
|
||
| 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | -0.004584 |
|
||
| 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | 0.006339 |
|
||
| 4 2 5 2 | 5 13 2 1 | 69 94 | (-) 44201 | -0.005111 |
|
||
| 4 2 5 2 | 6 13 2 1 | 70 94 | (-) 44202 | 0.003468 |
|
||
| 4 2 5 2 | 1 14 1 1 | 57 95 | (-) 44261 | 0.003954 |
|
||
| 4 2 5 2 | 3 14 1 1 | 59 95 | (-) 44263 | 0.003826 |
|
||
| 4 2 5 2 | 6 15 1 1 | 62 96 | (+) 44338 | -0.004056 |
|
||
| 4 2 5 2 | 6 15 1 1 | 62 96 | (-) 44338 | 0.006350 |
|
||
| 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | 0.004545 |
|
||
| 8 3 1 3 | 2 1 3 1 | 18 97 | (+) 44366 | 0.003523 |
|
||
| 8 3 1 3 | 3 2 1 1 | 3 98 | (-) 44423 | -0.004192 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9932
|
||
|
||
|
||
Printed all single excitations greater than 0.199279
|
||
|
||
|
||
Printed all double excitations greater than 0.003393
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
Total SCF energy: -108.8507350108
|
||
Total MP2 energy: -109.2888833512
|
||
Total CC2 energy: -109.2920825910
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.6165794 | 16.77798 | 135323.542 | 95.30 |
|
||
| ^1Ag | 2 | 0.6792211 | 18.48255 | 149071.804 | 96.04 |
|
||
| ^1Ag | 3 | 0.7154294 | 19.46783 | 157018.610 | 94.34 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.5678871 | 15.45299 | 124636.817 | 98.84 |
|
||
| ^3Ag | 2 | 0.6515145 | 17.72861 | 142990.913 | 98.64 |
|
||
| ^3Ag | 3 | 0.7090031 | 19.29296 | 155608.195 | 97.85 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.5697649 | 15.50409 | 125048.943 | 95.21 |
|
||
| ^1B3u | 2 | 0.6369467 | 17.33220 | 139793.647 | 95.54 |
|
||
| ^1B3u | 3 | 0.7163798 | 19.49369 | 157227.197 | 96.83 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.4759180 | 12.95039 | 104451.927 | 98.94 |
|
||
| ^3B3u | 2 | 0.6256792 | 17.02560 | 137320.705 | 98.60 |
|
||
| ^3B3u | 3 | 0.7066247 | 19.22824 | 155086.191 | 98.94 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.5697649 | 15.50409 | 125048.943 | 95.21 |
|
||
| ^1B2u | 2 | 0.6369467 | 17.33220 | 139793.647 | 95.54 |
|
||
| ^1B2u | 3 | 0.7163798 | 19.49369 | 157227.197 | 96.83 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.4759180 | 12.95039 | 104451.927 | 98.94 |
|
||
| ^3B2u | 2 | 0.6256792 | 17.02560 | 137320.705 | 98.60 |
|
||
| ^3B2u | 3 | 0.7066247 | 19.22824 | 155086.191 | 98.94 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 0.7548639 | 20.54089 | 165673.476 | 97.00 |
|
||
| ^1B1g | 2 | 0.7594424 | 20.66548 | 166678.335 | 97.10 |
|
||
| ^1B1g | 3 | 0.9892363 | 26.91849 | 217112.273 | 95.77 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 0.7468584 | 20.32305 | 163916.479 | 99.10 |
|
||
| ^3B1g | 2 | 0.7602940 | 20.68865 | 166865.242 | 99.02 |
|
||
| ^3B1g | 3 | 0.9777899 | 26.60702 | 214600.078 | 98.72 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.5698804 | 15.50723 | 125074.281 | 97.77 |
|
||
| ^1B1u | 2 | 0.6087734 | 16.56557 | 133610.322 | 95.79 |
|
||
| ^1B1u | 3 | 0.6466675 | 17.59672 | 141927.113 | 94.73 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.4817584 | 13.10931 | 105733.738 | 99.50 |
|
||
| ^3B1u | 2 | 0.5209708 | 14.17634 | 114339.869 | 99.47 |
|
||
| ^3B1u | 3 | 0.5880323 | 16.00117 | 129058.166 | 98.93 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.4704115 | 12.80055 | 103243.396 | 95.94 |
|
||
| ^1B2g | 2 | 0.6960591 | 18.94073 | 152767.304 | 95.32 |
|
||
| ^1B2g | 3 | 0.7513828 | 20.44617 | 164909.455 | 96.50 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.4184727 | 11.38722 | 91844.141 | 99.01 |
|
||
| ^3B2g | 2 | 0.6894967 | 18.76216 | 151327.031 | 98.58 |
|
||
| ^3B2g | 3 | 0.7458406 | 20.29535 | 163693.086 | 98.77 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.4704115 | 12.80055 | 103243.396 | 95.94 |
|
||
| ^1B3g | 2 | 0.6960591 | 18.94073 | 152767.304 | 95.32 |
|
||
| ^1B3g | 3 | 0.7513828 | 20.44617 | 164909.455 | 96.50 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.4184727 | 11.38722 | 91844.141 | 99.01 |
|
||
| ^3B3g | 2 | 0.6894967 | 18.76216 | 151327.031 | 98.58 |
|
||
| ^3B3g | 3 | 0.7458406 | 20.29535 | 163693.086 | 98.77 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.5557020 | 15.12142 | 121962.493 | 98.08 |
|
||
| ^1Au | 2 | 0.5698803 | 15.50723 | 125074.273 | 97.77 |
|
||
| ^1Au | 3 | 0.9523563 | 25.91493 | 209018.040 | 96.52 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.5209695 | 14.17630 | 114339.579 | 99.47 |
|
||
| ^3Au | 2 | 0.5555569 | 15.11747 | 121930.638 | 99.30 |
|
||
| ^3Au | 3 | 0.9397248 | 25.57121 | 206245.742 | 98.83 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -108.6755031587
|
||
2 ^1Ag -108.6128614709
|
||
3 ^1Ag -108.5766531548
|
||
1 ^3Ag -108.7241954606
|
||
2 ^3Ag -108.6405680492
|
||
3 ^3Ag -108.5830794815
|
||
1 ^1B3u -108.7223176783
|
||
2 ^1B3u -108.6551358637
|
||
3 ^1B3u -108.5757027631
|
||
1 ^3B3u -108.8161645906
|
||
2 ^3B3u -108.6664034158
|
||
3 ^3B3u -108.5854579065
|
||
1 ^1B2u -108.7223176783
|
||
2 ^1B2u -108.6551358637
|
||
3 ^1B2u -108.5757027631
|
||
1 ^3B2u -108.8161645906
|
||
2 ^3B2u -108.6664034158
|
||
3 ^3B2u -108.5854579065
|
||
1 ^1B1g -108.5372186839
|
||
2 ^1B1g -108.5326402112
|
||
3 ^1B1g -108.3028462798
|
||
1 ^3B1g -108.5452241543
|
||
2 ^3B1g -108.5317885979
|
||
3 ^3B1g -108.3142926817
|
||
1 ^1B1u -108.7222022318
|
||
2 ^1B1u -108.6833091632
|
||
3 ^1B1u -108.6454150762
|
||
1 ^3B1u -108.8103242297
|
||
2 ^3B1u -108.7711118103
|
||
3 ^3B1u -108.7040503145
|
||
1 ^1B2g -108.8216710633
|
||
2 ^1B2g -108.5960235330
|
||
3 ^1B2g -108.5406998223
|
||
1 ^3B2g -108.8736098880
|
||
2 ^3B2g -108.6025858999
|
||
3 ^3B2g -108.5462420078
|
||
1 ^1B3g -108.8216710633
|
||
2 ^1B3g -108.5960235330
|
||
3 ^1B3g -108.5406998223
|
||
1 ^3B3g -108.8736098880
|
||
2 ^3B3g -108.6025858999
|
||
3 ^3B3g -108.5462420078
|
||
1 ^1Au -108.7363805799
|
||
2 ^1Au -108.7222022666
|
||
3 ^1Au -108.3397263181
|
||
1 ^3Au -108.7711131304
|
||
2 ^3Au -108.7365257208
|
||
3 ^3Au -108.3523578383
|
||
|
||
|
||
Total SCF energy: -108.8507350108
|
||
Total RSTAR energy: -109.2920825910
|
||
Total CCSD energy: -109.2966700233
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.6205855 | 16.88699 | 136202.768 | 94.69 |
|
||
| ^1Ag | 2 | 0.6776464 | 18.43970 | 148726.203 | 94.83 |
|
||
| ^1Ag | 3 | 0.7254251 | 19.73982 | 159212.399 | 93.84 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.5682102 | 15.46179 | 124707.727 | 98.76 |
|
||
| ^3Ag | 2 | 0.6524988 | 17.75540 | 143206.933 | 98.51 |
|
||
| ^3Ag | 3 | 0.7193656 | 19.57493 | 157882.506 | 98.15 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.5637181 | 15.33955 | 123721.823 | 92.67 |
|
||
| ^1B3u | 2 | 0.6391056 | 17.39095 | 140267.475 | 94.85 |
|
||
| ^1B3u | 3 | 0.7112551 | 19.35424 | 156102.450 | 96.11 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.4725680 | 12.85923 | 103716.692 | 98.67 |
|
||
| ^3B3u | 2 | 0.6267693 | 17.05526 | 137559.953 | 98.51 |
|
||
| ^3B3u | 3 | 0.7005544 | 19.06305 | 153753.912 | 98.76 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.5637181 | 15.33955 | 123721.823 | 92.67 |
|
||
| ^1B2u | 2 | 0.6391056 | 17.39095 | 140267.475 | 94.85 |
|
||
| ^1B2u | 3 | 0.7112551 | 19.35424 | 156102.450 | 96.11 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.4725680 | 12.85923 | 103716.692 | 98.67 |
|
||
| ^3B2u | 2 | 0.6267693 | 17.05526 | 137559.953 | 98.51 |
|
||
| ^3B2u | 3 | 0.7005544 | 19.06305 | 153753.912 | 98.76 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 0.7480430 | 20.35528 | 164176.451 | 96.16 |
|
||
| ^1B1g | 2 | 0.7523812 | 20.47333 | 165128.579 | 96.25 |
|
||
| ^1B1g | 3 | 0.9711637 | 26.42671 | 213145.789 | 73.42 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 0.7400263 | 20.13714 | 162416.995 | 98.90 |
|
||
| ^3B1g | 2 | 0.7531543 | 20.49437 | 165298.266 | 98.80 |
|
||
| ^3B1g | 3 | 0.9744838 | 26.51705 | 213874.461 | 98.46 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.5608445 | 15.26135 | 123091.128 | 96.62 |
|
||
| ^1B1u | 2 | 0.6099760 | 16.59829 | 133874.255 | 95.13 |
|
||
| ^1B1u | 3 | 0.6505777 | 17.70312 | 142785.304 | 93.72 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.4723618 | 12.85362 | 103671.433 | 99.41 |
|
||
| ^3B1u | 2 | 0.5137803 | 13.98067 | 112761.750 | 99.37 |
|
||
| ^3B1u | 3 | 0.5879269 | 15.99831 | 129035.044 | 98.85 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.4688510 | 12.75808 | 102900.894 | 94.71 |
|
||
| ^1B2g | 2 | 0.6967271 | 18.95891 | 152913.931 | 94.15 |
|
||
| ^1B2g | 3 | 0.7481532 | 20.35828 | 164200.641 | 95.86 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.4166172 | 11.33673 | 91436.914 | 98.86 |
|
||
| ^3B2g | 2 | 0.6881895 | 18.72659 | 151040.125 | 98.35 |
|
||
| ^3B2g | 3 | 0.7424870 | 20.20410 | 162957.048 | 98.66 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.4688510 | 12.75808 | 102900.894 | 94.71 |
|
||
| ^1B3g | 2 | 0.6967271 | 18.95891 | 152913.931 | 94.15 |
|
||
| ^1B3g | 3 | 0.7481532 | 20.35828 | 164200.641 | 95.86 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.4166172 | 11.33673 | 91436.914 | 98.86 |
|
||
| ^3B3g | 2 | 0.6881895 | 18.72659 | 151040.125 | 98.35 |
|
||
| ^3B3g | 3 | 0.7424870 | 20.20410 | 162957.048 | 98.66 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.5497134 | 14.95846 | 120648.148 | 97.55 |
|
||
| ^1Au | 2 | 0.5608445 | 15.26135 | 123091.128 | 96.62 |
|
||
| ^1Au | 3 | 0.9463835 | 25.75241 | 207707.168 | 95.24 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.5137808 | 13.98069 | 112761.855 | 99.37 |
|
||
| ^3Au | 2 | 0.5453707 | 14.84029 | 119695.026 | 99.00 |
|
||
| ^3Au | 3 | 0.9330878 | 25.39061 | 204789.108 | 98.47 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -108.6760845447
|
||
2 ^1Ag -108.6190235765
|
||
3 ^1Ag -108.5712449505
|
||
1 ^3Ag -108.7284598073
|
||
2 ^3Ag -108.6441712220
|
||
3 ^3Ag -108.5773043877
|
||
1 ^1B3u -108.7329519164
|
||
2 ^1B3u -108.6575643759
|
||
3 ^1B3u -108.5854149188
|
||
1 ^3B3u -108.8241020004
|
||
2 ^3B3u -108.6699007553
|
||
3 ^3B3u -108.5961156451
|
||
1 ^1B2u -108.7329519164
|
||
2 ^1B2u -108.6575643759
|
||
3 ^1B2u -108.5854149188
|
||
1 ^3B2u -108.8241020004
|
||
2 ^3B2u -108.6699007553
|
||
3 ^3B2u -108.5961156451
|
||
1 ^1B1g -108.5486270656
|
||
2 ^1B1g -108.5442888519
|
||
3 ^1B1g -108.3255063436
|
||
1 ^3B1g -108.5566437350
|
||
2 ^3B1g -108.5435156996
|
||
3 ^3B1g -108.3221862693
|
||
1 ^1B1u -108.7358255712
|
||
2 ^1B1u -108.6866940284
|
||
3 ^1B1u -108.6460923011
|
||
1 ^3B1u -108.8243082142
|
||
2 ^3B1u -108.7828896834
|
||
3 ^3B1u -108.7087430991
|
||
1 ^1B2g -108.8278190459
|
||
2 ^1B2g -108.5999428802
|
||
3 ^1B2g -108.5485168455
|
||
1 ^3B2g -108.8800527870
|
||
2 ^3B2g -108.6084805726
|
||
3 ^3B2g -108.5541830733
|
||
1 ^1B3g -108.8278190459
|
||
2 ^1B3g -108.5999428802
|
||
3 ^1B3g -108.5485168455
|
||
1 ^3B3g -108.8800527870
|
||
2 ^3B3g -108.6084805726
|
||
3 ^3B3g -108.5541830733
|
||
1 ^1Au -108.7469566106
|
||
2 ^1Au -108.7358255712
|
||
3 ^1Au -108.3502865241
|
||
1 ^3Au -108.7828892030
|
||
2 ^3Au -108.7512993498
|
||
3 ^3Au -108.3635821840
|
||
|
||
|
||
Total SCF energy: -108.8507350108
|
||
Total RSTAR energy: -109.2966700233
|
||
Total CC3 energy: -109.3120089402
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.6162990 | 16.77035 | 135261.988 | 93.07 |
|
||
| ^1Ag | 2 | 0.6745314 | 18.35493 | 148042.531 | 93.47 |
|
||
| ^1Ag | 3 | 0.7215538 | 19.63448 | 158362.753 | 91.55 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.5650127 | 15.37478 | 124005.952 | 98.43 |
|
||
| ^3Ag | 2 | 0.6501301 | 17.69094 | 142687.062 | 98.06 |
|
||
| ^3Ag | 3 | 0.7154337 | 19.46794 | 157019.547 | 97.55 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.5606334 | 15.25561 | 123044.818 | 90.17 |
|
||
| ^1B3u | 2 | 0.6357721 | 17.30024 | 139535.849 | 93.36 |
|
||
| ^1B3u | 3 | 0.7038490 | 19.15271 | 154476.994 | 95.04 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.4719700 | 12.84296 | 103585.442 | 98.32 |
|
||
| ^3B3u | 2 | 0.6241604 | 16.98427 | 136987.363 | 98.08 |
|
||
| ^3B3u | 3 | 0.6940954 | 18.88730 | 152336.332 | 98.40 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.5606334 | 15.25561 | 123044.818 | 90.17 |
|
||
| ^1B2u | 2 | 0.6357721 | 17.30024 | 139535.849 | 93.36 |
|
||
| ^1B2u | 3 | 0.7038490 | 19.15271 | 154476.994 | 95.04 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.4719700 | 12.84296 | 103585.442 | 98.32 |
|
||
| ^3B2u | 2 | 0.6241604 | 16.98427 | 136987.363 | 98.08 |
|
||
| ^3B2u | 3 | 0.6940954 | 18.88730 | 152336.332 | 98.40 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 0.7413727 | 20.17378 | 162712.501 | 95.16 |
|
||
| ^1B1g | 2 | 0.7455694 | 20.28798 | 163633.575 | 95.20 |
|
||
| ^1B1g | 3 | 0.8967862 | 24.40279 | 196821.816 | 8.13 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 0.7338448 | 19.96893 | 161060.310 | 98.58 |
|
||
| ^3B1g | 2 | 0.7465417 | 20.31443 | 163846.956 | 98.45 |
|
||
| ^3B1g | 3 | 0.8793607 | 23.92862 | 192997.375 | 0.01 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.5566781 | 15.14798 | 122176.730 | 95.96 |
|
||
| ^1B1u | 2 | 0.6060048 | 16.49023 | 133002.680 | 93.97 |
|
||
| ^1B1u | 3 | 0.6462761 | 17.58607 | 141841.208 | 91.71 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.4721056 | 12.84665 | 103615.195 | 99.32 |
|
||
| ^3B1u | 2 | 0.5124481 | 13.94442 | 112469.360 | 99.28 |
|
||
| ^3B1u | 3 | 0.5846842 | 15.91007 | 128323.343 | 98.53 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.4668088 | 12.70251 | 102452.687 | 93.38 |
|
||
| ^1B2g | 2 | 0.6948935 | 18.90901 | 152511.488 | 92.29 |
|
||
| ^1B2g | 3 | 0.7403592 | 20.14620 | 162490.058 | 94.64 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.4149548 | 11.29149 | 91072.041 | 98.60 |
|
||
| ^3B2g | 2 | 0.6866419 | 18.68448 | 150700.471 | 97.83 |
|
||
| ^3B2g | 3 | 0.7353729 | 20.01051 | 161395.689 | 98.23 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.4668088 | 12.70251 | 102452.687 | 93.38 |
|
||
| ^1B3g | 2 | 0.6948935 | 18.90901 | 152511.488 | 92.29 |
|
||
| ^1B3g | 3 | 0.7403592 | 20.14620 | 162490.058 | 94.64 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.4149548 | 11.29149 | 91072.041 | 98.60 |
|
||
| ^3B3g | 2 | 0.6866419 | 18.68448 | 150700.471 | 97.83 |
|
||
| ^3B3g | 3 | 0.7353729 | 20.01051 | 161395.689 | 98.23 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.5467464 | 14.87773 | 119996.959 | 97.26 |
|
||
| ^1Au | 2 | 0.5566785 | 15.14799 | 122176.818 | 95.96 |
|
||
| ^1Au | 3 | 0.9380970 | 25.52692 | 205888.492 | 93.24 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.5124325 | 13.94400 | 112465.940 | 99.28 |
|
||
| ^3Au | 2 | 0.5410790 | 14.72351 | 118753.118 | 98.78 |
|
||
| ^3Au | 3 | 0.9140015 | 24.87124 | 200600.130 | 20.45 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -108.6957099703
|
||
2 ^1Ag -108.6374775311
|
||
3 ^1Ag -108.5904551385
|
||
1 ^3Ag -108.7469962444
|
||
2 ^3Ag -108.6618788416
|
||
3 ^3Ag -108.5965752369
|
||
1 ^1B3u -108.7513754943
|
||
2 ^1B3u -108.6762368286
|
||
3 ^1B3u -108.6081599585
|
||
1 ^3B3u -108.8400389353
|
||
2 ^3B3u -108.6878485828
|
||
3 ^3B3u -108.6179135360
|
||
1 ^1B2u -108.7513754943
|
||
2 ^1B2u -108.6762368286
|
||
3 ^1B2u -108.6081599585
|
||
1 ^3B2u -108.8400389353
|
||
2 ^3B2u -108.6878485828
|
||
3 ^3B2u -108.6179135360
|
||
1 ^1B1g -108.5706362284
|
||
2 ^1B1g -108.5664395080
|
||
3 ^1B1g -108.4152227534
|
||
1 ^3B1g -108.5781641652
|
||
2 ^3B1g -108.5654672716
|
||
3 ^3B1g -108.4326481904
|
||
1 ^1B1u -108.7553307939
|
||
2 ^1B1u -108.7060041354
|
||
3 ^1B1u -108.6657328388
|
||
1 ^3B1u -108.8399033706
|
||
2 ^3B1u -108.7995608279
|
||
3 ^3B1u -108.7273247628
|
||
1 ^1B2g -108.8452001455
|
||
2 ^1B2g -108.6171154659
|
||
3 ^1B2g -108.5716497518
|
||
1 ^3B2g -108.8970541856
|
||
2 ^3B2g -108.6253670639
|
||
3 ^3B2g -108.5766360667
|
||
1 ^1B3g -108.8452001455
|
||
2 ^1B3g -108.6171154659
|
||
3 ^1B3g -108.5716497518
|
||
1 ^3B3g -108.8970541856
|
||
2 ^3B3g -108.6253670639
|
||
3 ^3B3g -108.5766360667
|
||
1 ^1Au -108.7652625586
|
||
2 ^1Au -108.7553303931
|
||
3 ^1Au -108.3739119381
|
||
1 ^3Au -108.7995764080
|
||
2 ^3Au -108.7709299167
|
||
3 ^3Au -108.3980074883
|
||
|
||
1 a.u. = 27.21138 eV.
|
||
1 a.u. = 219474.62934 cm-1.
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* END OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
CPU and wall time for CC : 70655.875 17779.023
|
||
|
||
|
||
Date and time (Linux) : Fri Jan 24 23:32:57 2020
|
||
Host name : nazare051.cluster
|
||
|
||
|
||
.-------------------------------------.
|
||
| End of Coupled Cluster Section (CC) |
|
||
`-------------------------------------'
|
||
|
||
Total CPU time used in DALTON: 19 hours 37 minutes 39 seconds
|
||
Total wall time used in DALTON: 4 hours 56 minutes 20 seconds
|
||
|
||
|
||
Date and time (Linux) : Fri Jan 24 23:32:57 2020
|
||
Host name : nazare051.cluster
|