18906 lines
881 KiB
Plaintext
18906 lines
881 KiB
Plaintext
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************************************************************************
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*************** Dalton - An Electronic Structure Program ***************
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************************************************************************
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This is output from DALTON release Dalton2017.alpha (2017)
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( Web site: http://daltonprogram.org )
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----------------------------------------------------------------------------
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NOTE:
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Dalton is an experimental code for the evaluation of molecular
|
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properties using (MC)SCF, DFT, CI, and CC wave functions.
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The authors accept no responsibility for the performance of
|
||
the code or for the correctness of the results.
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The code (in whole or part) is provided under a licence and
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is not to be reproduced for further distribution without
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the written permission of the authors or their representatives.
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See the home page "http://daltonprogram.org" for further information.
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If results obtained with this code are published,
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the appropriate citations would be both of:
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K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
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L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
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P. Dahle, E. K. Dalskov, U. Ekstroem,
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T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
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||
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
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||
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
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H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
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M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
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P. Joergensen, J. Kauczor, S. Kirpekar,
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T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
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J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
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O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
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C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
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J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
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T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
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T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
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A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
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B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
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K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
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E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
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O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
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and H. Agren,
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"The Dalton quantum chemistry program system",
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WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
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and
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Dalton, a Molecular Electronic Structure Program,
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Release Dalton2017.alpha (2017), see http://daltonprogram.org
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----------------------------------------------------------------------------
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Authors in alphabetical order (major contribution(s) in parenthesis):
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Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
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Celestino Angeli, University of Ferrara, Italy (NEVPT2)
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Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
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Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
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Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
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Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
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Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
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Ove Christiansen, Aarhus University, Denmark (CC module)
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Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
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Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
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Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
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Paal Dahle, University of Oslo, Norway (Parallelization)
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Erik K. Dalskov, UNI-C, Denmark (SOPPA)
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Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
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Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
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Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
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Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
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Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
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Heike Fliegl, University of Oslo, Norway (CCSD(R12))
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Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
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Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
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Christof Haettig, Ruhr-University Bochum, Germany (CC module)
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Kasper Hald, Aarhus University, Denmark (CC module)
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Asger Halkier, Aarhus University, Denmark (CC module)
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Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
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Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
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Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
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Alf Christian Hennum, University of Oslo, Norway (Parity violation)
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Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
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Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
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Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
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Maria Francesca Iozzi, University of Oslo, Norway (RPA)
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Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
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Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
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Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
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Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
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Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
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Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
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Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
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Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
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Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
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Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
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Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
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Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
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Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
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Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
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Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
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Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
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Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
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Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
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Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
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Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
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Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
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Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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Anders Osted, Copenhagen University, Denmark (QM/MM)
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Martin J. Packer, University of Sheffield, UK (SOPPA)
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Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
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Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
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Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
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Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
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Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
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||
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
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||
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
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Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
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||
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
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||
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
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||
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
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||
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
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||
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
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Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
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Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
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Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
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Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
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K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
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Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
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Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
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David P. Tew, University of Bristol, England (CCSD(R12))
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Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
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||
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
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Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
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--------------------------------------------------------------------------------
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Date and time (Linux) : Wed Jan 22 22:52:26 2020
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Host name : nazare087.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
|
||
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 2.300
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*******************************************************************
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*********** Output from DALTON general input processing ***********
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*******************************************************************
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|
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--------------------------------------------------------------------------------
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Overall default print level: 0
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Print level for DALTON.STAT: 1
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|
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HERMIT 1- and 2-electron integral sections will be executed
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"Old" integral transformation used (limited to max 255 basis functions)
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Wave function sections will be executed (SIRIUS module)
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--------------------------------------------------------------------------------
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****************************************************************************
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*************** Output of molecule and basis set information ***************
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****************************************************************************
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The two title cards from your ".mol" input:
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------------------------------------------------------------------------
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1: 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 1.15000000 Isotope 1
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|
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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
|
||
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 1.1500000000
|
||
N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.1500000000
|
||
|
||
|
||
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: 1.217108 0.000000
|
||
|
||
|
||
Max interatomic separation is 1.2171 Angstrom ( 2.3000 Bohr)
|
||
between atoms 2 and 1, "N _2" and "N _1".
|
||
|
||
Min YX interatomic separation is 1.2171 Angstrom ( 2.3000 Bohr)
|
||
|
||
|
||
Bond distances (Angstrom):
|
||
--------------------------
|
||
|
||
atom 1 atom 2 distance
|
||
------ ------ --------
|
||
bond distance: N _2 N _1 1.217108
|
||
|
||
|
||
|
||
|
||
Principal moments of inertia (u*A**2) and principal axes
|
||
--------------------------------------------------------
|
||
|
||
IA 0.000000 0.000000 0.000000 1.000000
|
||
IB 10.371733 0.000000 1.000000 0.000000
|
||
IC 10.371733 1.000000 0.000000 0.000000
|
||
|
||
|
||
Rotational constants
|
||
--------------------
|
||
|
||
@ The molecule is linear.
|
||
|
||
B = 48726.57 MHz ( 1.625344 cm-1)
|
||
|
||
|
||
@ Nuclear repulsion energy : 21.304347826087 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 2.56 seconds
|
||
Total CPU time used in HERMIT: 2.77 seconds
|
||
Total wall time used in HERMIT: 0.70 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
|
||
-15.687168 -1.319502 -0.499788
|
||
|
||
Huckel EHT eigenvalues for symmetry : 2
|
||
-0.627453
|
||
|
||
Huckel EHT eigenvalues for symmetry : 3
|
||
-0.627453
|
||
|
||
Huckel EHT eigenvalues for symmetry : 5
|
||
-15.684969 -0.827130 -0.259043
|
||
|
||
Huckel EHT eigenvalues for symmetry : 6
|
||
-0.389947
|
||
|
||
Huckel EHT eigenvalues for symmetry : 7
|
||
-0.389947
|
||
|
||
**********************************************************************
|
||
*SIRIUS* a direct, restricted step, second order MCSCF program *
|
||
**********************************************************************
|
||
|
||
|
||
Date and time (Linux) : Wed Jan 22 22:52:27 2020
|
||
Host name : nazare087.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 0.24 seconds
|
||
WALL time used in FORMSUP is 0.24 seconds
|
||
@ 1 -108.677096924 2.62D+00 -1.09D+02 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.012367
|
||
@ MULPOP N _1 0.00; N _2 0.00;
|
||
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
||
-----------------------------------------------------------------------------
|
||
@ 2 -108.925342778 4.91D-01 -2.48D-01 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.003558
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 3 -108.935271961 9.92D-02 -9.93D-03 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.007832
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 4 -108.936091554 2.17D-02 -8.20D-04 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.007189
|
||
@ MULPOP N _1 0.00; N _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 5 -108.936137825 3.71D-03 -4.63D-05 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.007379
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 6 -108.936139461 4.07D-04 -1.64D-06 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.007359
|
||
@ MULPOP N _1 0.00; N _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 7 -108.936139477 3.14D-05 -1.52D-08 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.007362
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 8 -108.936139477 4.54D-06 -8.92D-11 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.007362
|
||
@ MULPOP N _1 0.00; N _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 9 -108.936139477 7.17D-07 -2.39D-12 3 1 1 0 2 0 0 0
|
||
|
||
@ *** DIIS converged in 9 iterations !
|
||
@ Converged SCF energy, gradient: -108.936139476782 7.17D-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 -15.72255902 -1.38744791 -0.62191816 0.27636549 0.39799399
|
||
0.76581720 1.10508500 1.25468905 1.66286211 2.49496322
|
||
2.81636574 2.95494909 3.04245053 3.36687045 4.43918286
|
||
6.61923229 6.80676668 7.01295657 7.37288805 8.41596905
|
||
8.77762018 8.94914477 9.03944012
|
||
|
||
2 B3u -0.56780072 0.36161088 1.00241660 1.35867697 2.47271011
|
||
2.60096660 3.15213733 3.51725832 6.68502873 7.14471940
|
||
8.67659954 8.71708991 9.16514725 10.00439533 11.05225075
|
||
25.93512632
|
||
|
||
3 B2u -0.56780072 0.36161088 1.00241660 1.35867697 2.47271011
|
||
2.60096660 3.15213733 3.51725832 6.68502873 7.14471940
|
||
8.67659954 8.71708991 9.16514725 10.00439533 11.05225075
|
||
25.93512632
|
||
|
||
4 B1g 0.76581720 2.49496322 2.95494909 6.80676668 7.01295657
|
||
8.77762018 8.94914477 10.48811271
|
||
|
||
5 B1u -15.72063388 -0.81633032 0.28124357 0.55435914 0.74548644
|
||
1.10628212 1.22590225 1.50734055 2.67287737 3.10391323
|
||
3.18910231 3.29059369 3.53842332 4.67126411 5.62501262
|
||
6.78279767 7.25388061 8.20588240 8.71701989 9.04405492
|
||
9.12191082 9.83380861
|
||
|
||
6 B2g 0.09972709 0.49328310 1.35382904 1.65287863 2.89133235
|
||
3.02449123 3.37644299 4.65582810 7.86450295 7.92985483
|
||
8.73860444 8.87466442 9.62552313 11.54700155 16.62548222
|
||
26.37331675
|
||
|
||
7 B3g 0.09972709 0.49328310 1.35382904 1.65287863 2.89133235
|
||
3.02449123 3.37644299 4.65582810 7.86450295 7.92985483
|
||
8.73860444 8.87466442 9.62552313 11.54700155 16.62548222
|
||
26.37331675
|
||
|
||
8 Au 1.10628212 3.10391323 3.53842332 7.25388061 8.71701989
|
||
9.12191082 9.83380861 11.51364193
|
||
|
||
E(LUMO) : 0.09972709 au (symmetry 7)
|
||
- E(HOMO) : -0.56780072 au (symmetry 3)
|
||
------------------------------------------
|
||
gap : 0.66752782 au
|
||
|
||
--- Writing SIRIFC interface file
|
||
|
||
CPU and wall time for SCF : 0.597 0.330
|
||
|
||
|
||
.-----------------------------------.
|
||
| --- Final results from SIRIUS --- |
|
||
`-----------------------------------'
|
||
|
||
|
||
@ Spin multiplicity: 1
|
||
@ Spatial symmetry: 1 ( irrep Ag in D2h )
|
||
@ Total charge of molecule: 0
|
||
|
||
@ Final HF energy: -108.936139476782
|
||
@ Nuclear repulsion: 21.304347826087
|
||
@ Electronic energy: -130.240487302869
|
||
|
||
@ Final gradient norm: 0.000000716899
|
||
|
||
|
||
Date and time (Linux) : Wed Jan 22 22:52:27 2020
|
||
Host name : nazare087.cluster
|
||
|
||
|
||
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
|
||
|
||
File label for MO orbitals: 22Jan20 FOCKDIIS
|
||
|
||
(Only coefficients > 0.0100 are printed.)
|
||
|
||
Molecular orbitals for symmetry species 1 (Ag )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :s 0.7090 -0.0093 0.0025 0.0884 -0.0051 -0.0000 0.1876
|
||
2 N :s 0.0075 0.6381 0.2378 0.0862 -0.0038 -0.0000 1.1309
|
||
3 N :s 0.0008 0.0087 -0.0247 -0.7947 0.1880 0.0000 -1.9028
|
||
4 N :s -0.0054 -0.0612 0.0444 -0.2047 0.1212 0.0000 1.3143
|
||
5 N :s -0.0032 -0.1076 0.1885 3.1851 -0.2888 0.0000 3.5623
|
||
6 N :pz -0.0094 -0.2852 0.6907 -0.1430 -0.1793 0.0000 -0.0435
|
||
7 N :pz 0.0052 0.0024 -0.0070 0.1446 0.6762 -0.0000 -0.4373
|
||
8 N :pz 0.0048 0.0641 -0.0571 -0.6592 -3.1658 -0.0000 2.1904
|
||
9 N :pz 0.0022 0.0564 -0.0605 0.1174 1.7689 0.0000 -1.0086
|
||
10 N :dxx -0.0006 0.0000 0.0015 -0.0306 0.0046 0.0786 -0.0758
|
||
11 N :dyy -0.0006 0.0000 0.0015 -0.0306 0.0046 -0.0786 -0.0758
|
||
12 N :dzz -0.0009 0.0039 -0.0022 -0.0259 -0.0000 -0.0000 -0.0181
|
||
13 N :dxx 0.0008 -0.0066 0.0018 -0.0454 -0.0121 -0.3480 -0.0722
|
||
14 N :dyy 0.0008 -0.0066 0.0018 -0.0454 -0.0121 0.3480 -0.0722
|
||
15 N :dzz 0.0030 0.0135 -0.0188 -0.0884 0.0834 0.0000 -0.3421
|
||
16 N :dxx 0.0003 -0.0005 -0.0103 -0.5865 0.1540 0.3360 -1.3132
|
||
17 N :dyy 0.0003 -0.0005 -0.0103 -0.5865 0.1540 -0.3360 -1.3132
|
||
18 N :dzz 0.0004 0.0105 -0.0199 -0.5941 0.0220 -0.0000 -0.7475
|
||
19 N :fxxz -0.0002 -0.0002 0.0001 0.0055 0.0190 -0.0018 -0.0081
|
||
20 N :fyyz -0.0002 -0.0002 0.0001 0.0055 0.0190 0.0018 -0.0081
|
||
21 N :fzzz -0.0003 -0.0017 0.0012 0.0049 0.0169 -0.0000 -0.0063
|
||
22 N :fxxz -0.0001 -0.0012 -0.0002 0.0662 0.3302 0.0010 -0.2054
|
||
23 N :fyyz -0.0001 -0.0012 -0.0002 0.0662 0.3302 -0.0010 -0.2054
|
||
24 N :fzzz -0.0003 -0.0047 0.0024 0.0712 0.3553 0.0000 -0.2623
|
||
25 N :g500 -0.0001 0.0004 -0.0001 -0.0095 0.0023 0.0331 -0.0250
|
||
26 N :g500 -0.0002 0.0008 -0.0002 -0.0189 0.0047 0.0000 -0.0500
|
||
27 N :g500 -0.0005 0.0002 0.0005 -0.0170 0.0056 0.0334 -0.0380
|
||
28 N :g500 -0.0001 0.0004 -0.0001 -0.0095 0.0023 -0.0331 -0.0250
|
||
29 N :g500 -0.0005 0.0002 0.0005 -0.0170 0.0056 -0.0334 -0.0380
|
||
|
||
Orbital 8 9 10 11 12 13
|
||
1 N :s -0.1321 0.0723 0.0000 0.2394 -0.0000 -0.3274
|
||
2 N :s -0.7898 0.3367 0.0000 0.6176 -0.0000 -0.7256
|
||
3 N :s 0.8661 -0.5512 0.0000 -3.9782 -0.0000 3.5266
|
||
4 N :s -1.7293 2.8420 -0.0000 5.3886 0.0000 -6.2693
|
||
5 N :s -1.1826 -0.4897 -0.0000 2.6045 0.0000 -1.7066
|
||
6 N :pz -0.4991 -0.4029 -0.0000 -0.0639 0.0000 0.2346
|
||
7 N :pz -1.1942 -2.4998 -0.0000 -0.5675 0.0000 -0.6670
|
||
8 N :pz 5.6411 9.9031 0.0000 3.3936 -0.0000 3.4826
|
||
9 N :pz -1.3153 -0.0406 -0.0000 -0.8746 0.0000 -0.7265
|
||
10 N :dxx 0.0182 0.0162 -0.0887 -0.1323 0.1699 0.1033
|
||
11 N :dyy 0.0182 0.0162 0.0887 -0.1323 -0.1699 0.1033
|
||
12 N :dzz 0.0805 -0.1315 0.0000 -0.0061 -0.0000 0.1943
|
||
13 N :dxx 0.1426 -0.2431 0.5771 0.0400 -1.1747 0.4973
|
||
14 N :dyy 0.1426 -0.2431 -0.5771 0.0400 1.1747 0.4973
|
||
15 N :dzz -0.1710 0.5515 -0.0000 -1.2679 0.0000 -0.3926
|
||
16 N :dxx 0.2729 0.2424 -0.1735 -1.3312 0.2353 0.7363
|
||
17 N :dyy 0.2729 0.2424 0.1735 -1.3312 -0.2353 0.7363
|
||
18 N :dzz 1.1409 -1.2681 0.0000 -0.4892 -0.0000 1.4763
|
||
19 N :fxxz -0.0338 -0.0553 0.0267 -0.0182 0.0178 -0.0331
|
||
20 N :fyyz -0.0338 -0.0553 -0.0267 -0.0182 -0.0178 -0.0331
|
||
21 N :fzzz -0.0229 -0.0818 -0.0000 0.0101 -0.0000 -0.0078
|
||
22 N :fxxz -0.5595 -1.1853 -0.2809 -0.3679 -0.1544 -0.4249
|
||
23 N :fyyz -0.5595 -1.1853 0.2809 -0.3679 0.1544 -0.4249
|
||
24 N :fzzz -0.6582 -1.1362 -0.0000 -0.5322 0.0000 -0.6011
|
||
25 N :g500 0.0043 0.0116 -0.0420 -0.0534 0.0818 0.0263
|
||
26 N :g500 0.0085 0.0231 -0.0000 -0.1067 0.0000 0.0525
|
||
27 N :g500 0.0219 -0.0449 -0.0472 -0.0620 0.0727 0.0914
|
||
28 N :g500 0.0043 0.0116 0.0420 -0.0534 -0.0818 0.0263
|
||
29 N :g500 0.0219 -0.0449 0.0472 -0.0620 -0.0727 0.0914
|
||
30 N :g500 0.0313 -0.0569 0.0000 0.0281 -0.0000 0.0812
|
||
|
||
Molecular orbitals for symmetry species 2 (B3u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :px 0.6263 -0.2982 -0.1118 0.7644 -0.0000 0.2948 -0.7169
|
||
2 N :px -0.0080 0.7791 0.3682 2.2681 0.0000 0.1271 2.0753
|
||
3 N :px -0.0197 -3.3960 -1.6432 -9.2926 -0.0000 -0.3410 -9.1390
|
||
4 N :px -0.0086 1.1416 0.2658 0.7832 0.0000 -0.0629 0.8089
|
||
5 N :dxz -0.0058 0.0160 -0.1522 0.0258 0.0000 -0.2722 -0.0264
|
||
6 N :dxz -0.0170 -0.0427 0.6461 -0.1409 -0.0000 1.9486 0.2701
|
||
7 N :dxz -0.0300 0.0314 -0.7673 -0.0000 0.0000 -0.5701 -0.0723
|
||
8 N :fxxx 0.0003 0.0214 0.0078 0.0564 0.0152 -0.0056 0.0763
|
||
9 N :fxyy 0.0003 0.0214 0.0078 0.0564 -0.0457 -0.0056 0.0763
|
||
10 N :fxzz 0.0021 0.0193 0.0089 0.0553 0.0000 -0.0000 0.0803
|
||
11 N :fxxx 0.0004 0.3693 0.1633 1.0522 -0.1406 0.0366 1.3443
|
||
12 N :fxyy 0.0004 0.3693 0.1633 1.0522 0.4217 0.0366 1.3443
|
||
13 N :fxzz 0.0059 0.3647 0.1581 1.0628 0.0000 -0.1387 1.2419
|
||
14 N :g500 -0.0002 0.0061 -0.0592 0.0144 0.0014 -0.1265 -0.0140
|
||
15 N :g500 -0.0002 0.0061 -0.0592 0.0144 -0.0042 -0.1265 -0.0140
|
||
16 N :g500 -0.0012 0.0059 -0.0629 0.0107 0.0000 -0.1400 -0.0143
|
||
|
||
Orbital 8 9 10 11
|
||
1 N :px 0.1077 0.0000 -0.9667 -3.9424
|
||
2 N :px 0.3167 -0.0000 0.2200 0.4908
|
||
3 N :px -0.7175 0.0000 0.9857 5.2410
|
||
4 N :px -0.0424 -0.0000 0.1938 0.7865
|
||
5 N :dxz 0.1691 0.0000 -0.6944 0.4933
|
||
6 N :dxz -1.2886 -0.0000 3.0009 -1.8509
|
||
7 N :dxz 0.5517 -0.0000 -0.3403 0.1545
|
||
8 N :fxxx -0.0066 0.0033 -0.0393 0.1639
|
||
9 N :fxyy -0.0066 -0.0098 -0.0393 0.1639
|
||
10 N :fxzz 0.0608 0.0000 0.2327 -0.0029
|
||
11 N :fxxx 0.2509 -0.0163 -0.0689 -0.5344
|
||
12 N :fxyy 0.2509 0.0489 -0.0689 -0.5344
|
||
13 N :fxzz -0.4059 -0.0000 -0.1464 -0.4523
|
||
14 N :g500 0.0753 -0.1353 -0.1840 0.1832
|
||
15 N :g500 0.0753 0.4058 -0.1840 0.1832
|
||
16 N :g500 0.0583 0.0000 -0.4429 0.1912
|
||
|
||
Molecular orbitals for symmetry species 3 (B2u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :py 0.6263 -0.2982 -0.1118 0.7644 -0.0000 0.2948 -0.7169
|
||
2 N :py -0.0080 0.7791 0.3682 2.2681 0.0000 0.1271 2.0753
|
||
3 N :py -0.0197 -3.3960 -1.6432 -9.2926 -0.0000 -0.3410 -9.1390
|
||
4 N :py -0.0086 1.1416 0.2658 0.7832 0.0000 -0.0629 0.8089
|
||
5 N :dyz -0.0058 0.0160 -0.1522 0.0258 0.0000 -0.2722 -0.0264
|
||
6 N :dyz -0.0170 -0.0427 0.6461 -0.1409 -0.0000 1.9486 0.2701
|
||
7 N :dyz -0.0300 0.0314 -0.7673 -0.0000 0.0000 -0.5701 -0.0723
|
||
8 N :fxxy 0.0003 0.0214 0.0078 0.0564 -0.0457 -0.0056 0.0763
|
||
9 N :fyyy 0.0003 0.0214 0.0078 0.0564 0.0152 -0.0056 0.0763
|
||
10 N :fyzz 0.0021 0.0193 0.0089 0.0553 0.0000 -0.0000 0.0803
|
||
11 N :fxxy 0.0004 0.3693 0.1633 1.0522 0.4217 0.0366 1.3443
|
||
12 N :fyyy 0.0004 0.3693 0.1633 1.0522 -0.1406 0.0366 1.3443
|
||
13 N :fyzz 0.0059 0.3647 0.1581 1.0628 0.0000 -0.1387 1.2419
|
||
14 N :g500 -0.0002 0.0061 -0.0592 0.0144 -0.0042 -0.1265 -0.0140
|
||
15 N :g500 -0.0002 0.0061 -0.0592 0.0144 0.0014 -0.1265 -0.0140
|
||
16 N :g500 -0.0012 0.0059 -0.0629 0.0107 -0.0000 -0.1400 -0.0143
|
||
|
||
Orbital 8 9 10 11
|
||
1 N :py 0.1077 0.0000 -0.9667 -3.9424
|
||
2 N :py 0.3167 -0.0000 0.2200 0.4908
|
||
3 N :py -0.7175 0.0000 0.9857 5.2410
|
||
4 N :py -0.0424 -0.0000 0.1938 0.7865
|
||
5 N :dyz 0.1691 0.0000 -0.6944 0.4933
|
||
6 N :dyz -1.2886 -0.0000 3.0009 -1.8509
|
||
7 N :dyz 0.5517 -0.0000 -0.3403 0.1545
|
||
8 N :fxxy -0.0066 -0.0098 -0.0393 0.1639
|
||
9 N :fyyy -0.0066 0.0033 -0.0393 0.1639
|
||
10 N :fyzz 0.0608 0.0000 0.2327 -0.0029
|
||
11 N :fxxy 0.2509 0.0489 -0.0689 -0.5344
|
||
12 N :fyyy 0.2509 -0.0163 -0.0689 -0.5344
|
||
13 N :fyzz -0.4059 -0.0000 -0.1464 -0.4523
|
||
14 N :g500 0.0753 0.4058 -0.1840 0.1832
|
||
15 N :g500 0.0753 -0.1353 -0.1840 0.1832
|
||
16 N :g500 0.0583 0.0000 -0.4429 0.1912
|
||
|
||
Molecular orbitals for symmetry species 4 (B1g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :dxy 0.1572 -0.1775 -0.3397 -0.0220 0.0000 2.1454 1.3259
|
||
2 N :dxy -0.6961 1.1542 2.3495 -0.0953 -0.0000 -8.1365 -4.8404
|
||
3 N :dxy 0.6720 -0.3470 -0.4705 0.0470 0.0000 0.6208 0.3552
|
||
4 N :fxyz -0.0036 0.0535 -0.0355 -0.1782 -0.0000 -0.4509 0.6849
|
||
5 N :fxyz 0.0019 -0.5617 0.3088 0.1398 0.0000 0.1494 -0.3121
|
||
6 N :g500 0.0662 -0.0841 -0.1637 -0.0663 0.2018 0.8375 0.4637
|
||
7 N :g500 0.0662 -0.0841 -0.1637 -0.0663 -0.2018 0.8375 0.4637
|
||
8 N :g500 0.0668 -0.0943 -0.1454 0.3993 0.0000 0.7872 0.5935
|
||
|
||
Orbital 8
|
||
1 N :dxy -2.2107
|
||
2 N :dxy 13.5737
|
||
3 N :dxy -0.7049
|
||
4 N :fxyz -0.0379
|
||
5 N :fxyz 0.0503
|
||
6 N :g500 -1.5126
|
||
7 N :g500 -1.5126
|
||
8 N :g500 -1.4990
|
||
|
||
Molecular orbitals for symmetry species 5 (B1u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :s 0.7089 -0.0026 0.0327 -0.1009 -0.0090 -0.0000 0.1503
|
||
2 N :s 0.0063 0.6540 -0.1318 -0.3709 0.4081 -0.0000 0.7361
|
||
3 N :s 0.0013 0.0074 0.0302 1.1811 0.7261 0.0000 -0.6900
|
||
4 N :s -0.0037 0.0284 -2.0668 2.0756 -1.5297 0.0000 -6.2810
|
||
5 N :s -0.0042 0.0125 -5.1948 -17.8385 -12.6255 -0.0000 1.1929
|
||
6 N :pz -0.0088 0.2956 0.0091 0.2828 -0.6361 0.0000 0.7787
|
||
7 N :pz 0.0055 -0.0001 -0.3443 0.1793 -0.3500 -0.0000 -1.1948
|
||
8 N :pz 0.0018 -0.0486 2.9344 -0.4528 3.4459 0.0000 9.2294
|
||
9 N :pz 0.0024 -0.0238 3.4321 5.0002 4.7713 0.0000 1.2424
|
||
10 N :dxx -0.0005 0.0021 -0.0071 0.0356 0.0196 0.0804 -0.0379
|
||
11 N :dyy -0.0005 0.0021 -0.0071 0.0356 0.0196 -0.0804 -0.0379
|
||
12 N :dzz -0.0009 0.0016 -0.0264 0.0352 -0.0208 0.0000 -0.0873
|
||
13 N :dxx 0.0009 -0.0004 -0.0109 0.0739 0.0432 -0.3640 -0.0729
|
||
14 N :dyy 0.0009 -0.0004 -0.0109 0.0739 0.0432 0.3640 -0.0729
|
||
15 N :dzz 0.0029 -0.0072 0.0534 0.0993 0.0910 0.0000 0.0611
|
||
16 N :dxx 0.0005 0.0056 -0.0175 1.2620 0.7181 0.5295 -0.8516
|
||
17 N :dyy 0.0005 0.0056 -0.0175 1.2620 0.7181 -0.5295 -0.8516
|
||
18 N :dzz 0.0007 0.0041 -0.9238 1.0955 -0.6995 0.0000 -3.1614
|
||
19 N :fxxz -0.0002 0.0003 -0.0052 0.0040 -0.0053 0.0031 -0.0231
|
||
20 N :fyyz -0.0002 0.0003 -0.0052 0.0040 -0.0053 -0.0031 -0.0231
|
||
22 N :fxxz 0.0001 0.0032 -0.1675 0.0553 -0.1894 -0.0142 -0.5502
|
||
23 N :fyyz 0.0001 0.0032 -0.1675 0.0553 -0.1894 0.0142 -0.5502
|
||
24 N :fzzz 0.0001 0.0027 -0.0586 0.0752 -0.0338 -0.0000 -0.2751
|
||
25 N :g500 -0.0001 0.0004 0.0010 0.0126 0.0092 0.0323 -0.0055
|
||
26 N :g500 -0.0002 0.0007 0.0020 0.0252 0.0184 0.0000 -0.0111
|
||
27 N :g500 -0.0004 0.0010 -0.0097 0.0211 0.0003 0.0352 -0.0379
|
||
28 N :g500 -0.0001 0.0004 0.0010 0.0126 0.0092 -0.0323 -0.0055
|
||
29 N :g500 -0.0004 0.0010 -0.0097 0.0211 0.0003 -0.0352 -0.0379
|
||
30 N :g500 -0.0003 0.0007 -0.0219 0.0107 -0.0213 -0.0000 -0.0655
|
||
|
||
Orbital 8 9 10 11 12
|
||
1 N :s -0.1893 0.0874 0.0000 -0.3888 -0.1069
|
||
2 N :s -1.2330 0.3424 0.0000 -0.8740 -0.2846
|
||
3 N :s 2.9234 1.5331 -0.0000 6.7567 0.9455
|
||
4 N :s -4.6154 -15.3854 -0.0000 -9.5478 -5.1187
|
||
5 N :s -20.2584 -8.2540 0.0000 -14.2189 1.2188
|
||
6 N :pz 0.3459 -0.7963 -0.0000 0.0465 -0.0530
|
||
7 N :pz -0.3753 -4.0616 -0.0000 0.9728 -3.3517
|
||
8 N :pz 5.2637 26.8813 0.0000 -1.6155 13.9684
|
||
9 N :pz 5.6680 3.8427 -0.0000 3.0803 -0.3108
|
||
10 N :dxx 0.0740 -0.0038 -0.1416 0.1723 0.0284
|
||
11 N :dyy 0.0740 -0.0038 0.1416 0.1723 0.0284
|
||
12 N :dzz 0.0266 -0.1265 -0.0000 0.1660 0.0515
|
||
13 N :dxx 0.1862 0.0529 1.0877 0.4690 0.1596
|
||
14 N :dyy 0.1862 0.0529 -1.0877 0.4690 0.1596
|
||
15 N :dzz 0.2973 0.4143 -0.0000 0.5679 -0.0364
|
||
16 N :dxx 2.2984 0.1883 -0.4450 2.6979 -0.4154
|
||
17 N :dyy 2.2984 0.1883 0.4450 2.6979 -0.4154
|
||
18 N :dzz -0.0634 -4.6175 -0.0000 1.7918 -1.2449
|
||
19 N :fxxz -0.0054 -0.0787 -0.0143 0.0200 -0.0919
|
||
20 N :fyyz -0.0054 -0.0787 0.0143 0.0200 -0.0919
|
||
21 N :fzzz -0.0055 -0.0172 -0.0000 -0.0009 -0.0301
|
||
22 N :fxxz -0.2371 -1.7852 0.1609 0.2586 -0.9464
|
||
23 N :fyyz -0.2371 -1.7852 -0.1609 0.2586 -0.9464
|
||
24 N :fzzz -0.0149 -1.0298 -0.0000 0.4322 -1.4660
|
||
25 N :g500 0.0312 0.0184 -0.0650 0.0642 0.0045
|
||
26 N :g500 0.0624 0.0368 -0.0000 0.1284 0.0090
|
||
27 N :g500 0.0323 -0.0385 -0.0784 0.1090 0.0331
|
||
28 N :g500 0.0312 0.0184 0.0650 0.0642 0.0045
|
||
29 N :g500 0.0323 -0.0385 0.0784 0.1090 0.0331
|
||
30 N :g500 -0.0129 -0.1447 -0.0000 0.0565 0.0085
|
||
|
||
Molecular orbitals for symmetry species 6 (B2g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :px 0.6407 0.4706 -0.5532 -0.5090 0.0000 -0.3848 0.6025
|
||
2 N :px 0.1056 -0.9043 -0.7817 -3.2501 -0.0000 0.7315 -3.0829
|
||
3 N :px -0.4701 3.8566 2.6779 13.7152 -0.0000 -2.1627 13.8914
|
||
4 N :px 0.5400 -2.2587 -1.6335 -0.6795 -0.0000 1.3165 -0.6884
|
||
5 N :dxz 0.0006 0.0188 0.1031 -0.0667 0.0000 -0.1304 -0.0665
|
||
6 N :dxz 0.0228 -0.0853 -0.4607 0.3493 -0.0000 1.0906 0.5684
|
||
7 N :dxz -0.0078 0.2199 2.0650 -1.9279 0.0000 -2.1820 -1.8187
|
||
8 N :fxxx 0.0035 -0.0231 -0.0240 -0.0688 0.0161 0.0390 -0.0852
|
||
9 N :fxyy 0.0035 -0.0231 -0.0240 -0.0688 -0.0483 0.0390 -0.0852
|
||
10 N :fxzz 0.0019 -0.0208 -0.0050 -0.0791 0.0000 -0.0015 -0.1164
|
||
11 N :fxxx 0.0531 -0.4065 -0.3552 -1.4262 -0.1665 0.4277 -1.7768
|
||
12 N :fxyy 0.0531 -0.4065 -0.3552 -1.4262 0.4994 0.4277 -1.7768
|
||
13 N :fxzz 0.0562 -0.4541 -0.6211 -1.2582 -0.0000 1.2967 -1.1023
|
||
14 N :g500 -0.0009 0.0079 0.0383 -0.0219 -0.0014 -0.0639 -0.0283
|
||
15 N :g500 -0.0009 0.0079 0.0383 -0.0219 0.0043 -0.0639 -0.0283
|
||
16 N :g500 -0.0014 0.0111 0.0663 -0.0506 0.0000 -0.1382 -0.0742
|
||
|
||
Orbital 8 9 10
|
||
1 N :px 0.0676 -0.0000 -1.7192
|
||
2 N :px 0.2286 -0.0000 0.3885
|
||
3 N :px -2.3123 0.0000 0.4890
|
||
4 N :px -0.4513 -0.0000 -0.1806
|
||
5 N :dxz 0.1679 0.0000 0.7597
|
||
6 N :dxz 0.2960 -0.0000 -2.6241
|
||
7 N :dxz 1.7352 0.0000 1.5729
|
||
8 N :fxxx -0.0112 0.0169 0.0093
|
||
9 N :fxyy -0.0112 -0.0506 0.0093
|
||
10 N :fxzz 0.0582 0.0000 0.1816
|
||
11 N :fxxx 0.1938 0.0149 -0.0499
|
||
12 N :fxyy 0.1938 -0.0448 -0.0499
|
||
13 N :fxzz -1.0509 -0.0000 -0.9069
|
||
14 N :g500 0.0975 -0.1566 0.1600
|
||
15 N :g500 0.0975 0.4698 0.1600
|
||
16 N :g500 0.1135 0.0000 0.6148
|
||
|
||
Molecular orbitals for symmetry species 7 (B3g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :py 0.6407 0.4706 -0.5532 -0.5090 -0.0000 -0.3848 0.6025
|
||
2 N :py 0.1056 -0.9043 -0.7817 -3.2501 0.0000 0.7315 -3.0829
|
||
3 N :py -0.4701 3.8566 2.6779 13.7152 -0.0000 -2.1627 13.8914
|
||
4 N :py 0.5400 -2.2587 -1.6335 -0.6795 0.0000 1.3165 -0.6884
|
||
5 N :dyz 0.0006 0.0188 0.1031 -0.0667 0.0000 -0.1304 -0.0665
|
||
6 N :dyz 0.0228 -0.0853 -0.4607 0.3493 -0.0000 1.0906 0.5684
|
||
7 N :dyz -0.0078 0.2199 2.0650 -1.9279 0.0000 -2.1820 -1.8187
|
||
8 N :fxxy 0.0035 -0.0231 -0.0240 -0.0688 -0.0483 0.0390 -0.0852
|
||
9 N :fyyy 0.0035 -0.0231 -0.0240 -0.0688 0.0161 0.0390 -0.0852
|
||
10 N :fyzz 0.0019 -0.0208 -0.0050 -0.0791 0.0000 -0.0015 -0.1164
|
||
11 N :fxxy 0.0531 -0.4065 -0.3552 -1.4262 0.4994 0.4277 -1.7768
|
||
12 N :fyyy 0.0531 -0.4065 -0.3552 -1.4262 -0.1665 0.4277 -1.7768
|
||
13 N :fyzz 0.0562 -0.4541 -0.6211 -1.2582 0.0000 1.2967 -1.1023
|
||
14 N :g500 -0.0009 0.0079 0.0383 -0.0219 0.0043 -0.0639 -0.0283
|
||
15 N :g500 -0.0009 0.0079 0.0383 -0.0219 -0.0014 -0.0639 -0.0283
|
||
16 N :g500 -0.0014 0.0111 0.0663 -0.0506 0.0000 -0.1382 -0.0742
|
||
|
||
Orbital 8 9 10
|
||
1 N :py 0.0676 -0.0000 -1.7192
|
||
2 N :py 0.2286 -0.0000 0.3885
|
||
3 N :py -2.3123 0.0000 0.4890
|
||
4 N :py -0.4513 -0.0000 -0.1806
|
||
5 N :dyz 0.1679 0.0000 0.7597
|
||
6 N :dyz 0.2960 -0.0000 -2.6241
|
||
7 N :dyz 1.7352 0.0000 1.5729
|
||
8 N :fxxy -0.0112 -0.0506 0.0093
|
||
9 N :fyyy -0.0112 0.0169 0.0093
|
||
10 N :fyzz 0.0582 0.0000 0.1816
|
||
11 N :fxxy 0.1938 -0.0448 -0.0499
|
||
12 N :fyyy 0.1938 0.0149 -0.0499
|
||
13 N :fyzz -1.0509 -0.0000 -0.9069
|
||
14 N :g500 0.0975 0.4698 0.1600
|
||
15 N :g500 0.0975 -0.1566 0.1600
|
||
16 N :g500 0.1135 0.0000 0.6148
|
||
|
||
Molecular orbitals for symmetry species 8 (Au )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :dxy 0.1608 -0.2831 0.0436 0.0000 -1.2687 -0.0684 0.8692
|
||
2 N :dxy -0.7279 2.1755 -0.4644 -0.0000 4.2334 -0.0650 -1.0393
|
||
3 N :dxy 1.0589 -0.8899 -0.3514 0.0000 -0.6721 0.2138 0.1457
|
||
4 N :fxyz 0.0062 -0.0287 -0.0916 -0.0000 -0.0562 0.8633 0.0605
|
||
5 N :fxyz -0.0284 0.3218 1.1358 0.0000 0.4611 -0.6436 0.3606
|
||
6 N :g500 0.0647 -0.1300 0.0196 0.2065 -0.3448 0.0114 0.0899
|
||
7 N :g500 0.0647 -0.1300 0.0196 -0.2065 -0.3448 0.0114 0.0899
|
||
8 N :g500 0.0705 -0.1568 0.0186 0.0000 -0.9150 0.0580 -0.3599
|
||
|
||
Orbital 8
|
||
1 N :dxy -3.4165
|
||
2 N :dxy 17.9677
|
||
3 N :dxy -1.2174
|
||
4 N :fxyz 0.0316
|
||
5 N :fxyz -0.2551
|
||
6 N :g500 -1.9477
|
||
7 N :g500 -1.9477
|
||
8 N :g500 -1.7689
|
||
|
||
Total CPU time used in SIRIUS : 0.62 seconds
|
||
Total wall time used in SIRIUS : 0.34 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Jan 22 22:52:27 2020
|
||
Host name : nazare087.cluster
|
||
|
||
NOTE: 1 informational messages have been issued.
|
||
Check output, result, and error files for "INFO".
|
||
|
||
|
||
.---------------------------------------.
|
||
| End of Wave Function Section (SIRIUS) |
|
||
`---------------------------------------'
|
||
|
||
|
||
|
||
.------------------------------------------.
|
||
| Starting in Coupled Cluster Section (CC) |
|
||
`------------------------------------------'
|
||
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* START OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 167
|
||
Number of t2 amplitudes : 59442
|
||
Total number of amplitudes in ccsd : 59609
|
||
|
||
Iter. 1: Coupled cluster MP2 energy : -109.4460388636760086
|
||
Iter. 1: Coupled cluster CC2 energy : -109.4454147925858933
|
||
Iter. 2: Coupled cluster CC2 energy : -109.4562551884790196
|
||
Iter. 3: Coupled cluster CC2 energy : -109.4585231096268956
|
||
Iter. 4: Coupled cluster CC2 energy : -109.4584183654812080
|
||
Iter. 5: Coupled cluster CC2 energy : -109.4584157765072803
|
||
Iter. 6: Coupled cluster CC2 energy : -109.4584202505056254
|
||
Iter. 7: Coupled cluster CC2 energy : -109.4584204929511486
|
||
Iter. 8: Coupled cluster CC2 energy : -109.4584204498813875
|
||
Iter. 9: Coupled cluster CC2 energy : -109.4584203720974500
|
||
Iter. 10: Coupled cluster CC2 energy : -109.4584203771158997
|
||
|
||
CC2 energy converged to within 0.10D-07 is -109.458420377116
|
||
Final 2-norm of the CC vector function: 4.86606627D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -108.9361394768
|
||
|
||
Total MP2 energy: -109.4460388637
|
||
|
||
Total CC2 energy: -109.4584203771
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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. 82
|
||
Start vector guessed from diagonal
|
||
... selected element no. 97
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5658202803 15.3967530421
|
||
2 0.6719578746 18.2849038983
|
||
3 0.6742270790 18.3466520907
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.892600096777500
|
||
@@ 1 2 -108.786462502528721
|
||
@@ 1 3 -108.784193298142014
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.3968 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.8812 %
|
||
|
||
Double Excitation Contribution : 6.1188 %
|
||
|
||
||T1||/||T2|| : 3.9170
|
||
|
||
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 | | 0.955059 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 6 5 2 | 1 1 2 1 | 144 85 | 39550 | 0.109141 |
|
||
| 1 7 5 3 | 1 1 2 1 | 144 101 | 39566 | 0.109141 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9675
|
||
|
||
Printed all single excitations greater than 0.193785
|
||
|
||
Printed all double excitations greater than 0.049473
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.2849 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.2737 %
|
||
|
||
Double Excitation Contribution : 4.7263 %
|
||
|
||
||T1||/||T2|| : 4.4898
|
||
|
||
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 | | 0.774349 |
|
||
| 2 2 | 1 1 | 82 | | -0.399539 |
|
||
| 3 3 | 1 1 | 97 | | -0.399539 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.045247 |
|
||
| 1 6 5 2 | 2 1 2 1 | 145 85 | 39694 | 0.081714 |
|
||
| 1 7 5 3 | 2 1 2 1 | 145 101 | 39710 | 0.081714 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9666
|
||
|
||
Printed all single excitations greater than 0.195216
|
||
|
||
Printed all double excitations greater than 0.043480
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.3467 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6746 %
|
||
|
||
Double Excitation Contribution : 3.3254 %
|
||
|
||
||T1||/||T2|| : 5.3918
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 82 | | -0.691682 |
|
||
| 3 3 | 1 1 | 97 | | 0.691682 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | 0.040448 |
|
||
| 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | -0.040448 |
|
||
| 6 6 2 2 | 2 1 1 1 | 86 85 | 32909 | -0.056668 |
|
||
| 7 7 3 3 | 2 1 1 1 | 102 101 | 34421 | 0.056668 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9831
|
||
|
||
Printed all single excitations greater than 0.196646
|
||
|
||
Printed all double excitations greater than 0.036471
|
||
|
||
--------------------------
|
||
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. 82
|
||
Start vector guessed from diagonal
|
||
... selected element no. 97
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5343117869 14.5393633223
|
||
2 0.6527576973 17.7624404986
|
||
3 0.6655076580 18.1093845756
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.924108590176786
|
||
@@ 1 2 -108.805662679766868
|
||
@@ 1 3 -108.792912719147765
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.5394 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0349 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6991 % / 1.2660 %
|
||
|
||
||T1||/||T2|| : 7.0632
|
||
|
||
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 | | 0.968006 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 5 2 | 1 1 2 1 | 97 46 | (+) 18730 | -0.039099 |
|
||
| 7 1 5 3 | 1 1 2 1 | 97 54 | (+) 25066 | -0.039099 |
|
||
| 1 6 5 2 | 1 1 2 1 | 144 85 | (-) 39550 | -0.051888 |
|
||
| 1 7 5 3 | 1 1 2 1 | 144 101 | (-) 39566 | -0.051888 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9724
|
||
|
||
|
||
Printed all single excitations greater than 0.198025
|
||
|
||
|
||
Printed all double excitations greater than 0.028036
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.7624 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9163 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4711 % / 0.6126 %
|
||
|
||
||T1||/||T2|| : 9.5537
|
||
|
||
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 | | 0.247229 |
|
||
| 2 2 | 1 1 | 82 | | 0.637303 |
|
||
| 3 3 | 1 1 | 97 | | 0.637303 |
|
||
| 5 5 | 1 2 | 140 | | 0.268081 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | -0.025868 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9726
|
||
|
||
|
||
Printed all single excitations greater than 0.198913
|
||
|
||
|
||
Printed all double excitations greater than 0.020820
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.1094 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3142 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5650 % / 1.1209 %
|
||
|
||
||T1||/||T2|| : 7.6366
|
||
|
||
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 | | 0.911036 |
|
||
| 2 2 | 1 1 | 82 | | -0.214184 |
|
||
| 3 3 | 1 1 | 97 | | -0.214184 |
|
||
| 5 5 | 1 2 | 140 | | 0.205376 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 5 2 | 1 2 2 1 | 97 47 | (+) 18731 | -0.035272 |
|
||
| 7 1 5 3 | 1 2 2 1 | 97 55 | (+) 25067 | -0.035272 |
|
||
| 1 6 5 2 | 2 1 2 1 | 145 85 | (-) 39694 | -0.045695 |
|
||
| 1 7 5 3 | 2 1 2 1 | 145 101 | (-) 39710 | -0.045695 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9852
|
||
|
||
|
||
Printed all single excitations greater than 0.198307
|
||
|
||
|
||
Printed all double excitations greater than 0.025968
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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. 46
|
||
Start vector guessed from diagonal
|
||
... selected element no. 97
|
||
Start vector guessed from diagonal
|
||
... selected element no. 47
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4892238203 13.3124573399
|
||
2 0.6026803059 16.3997653594
|
||
3 0.6312303899 17.1766526636
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.969196556777135
|
||
@@ 2 2 -108.855740071223366
|
||
@@ 2 3 -108.827189987253462
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.3125 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.3500 %
|
||
|
||
Double Excitation Contribution : 9.6500 %
|
||
|
||
||T1||/||T2|| : 3.0599
|
||
|
||
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 | | 0.930301 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 21 25 1 1 | 69 25 | 29349 | 0.074321 |
|
||
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.173816 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.139741 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9595
|
||
|
||
Printed all single excitations greater than 0.190105
|
||
|
||
Printed all double excitations greater than 0.062129
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.3998 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6418 %
|
||
|
||
Double Excitation Contribution : 3.3582 %
|
||
|
||
||T1||/||T2|| : 5.3645
|
||
|
||
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 | | 0.966216 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 5 1 | 13 14 1 3 | 93 68 | 7597 | -0.069533 |
|
||
| 6 1 5 1 | 12 14 2 3 | 108 68 | 7612 | -0.050446 |
|
||
| 6 5 1 1 | 5 17 3 3 | 37 73 | 34789 | -0.038368 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9708
|
||
|
||
Printed all single excitations greater than 0.196613
|
||
|
||
Printed all double excitations greater than 0.036651
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.1767 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.2062 %
|
||
|
||
Double Excitation Contribution : 5.7938 %
|
||
|
||
||T1||/||T2|| : 4.0324
|
||
|
||
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 | | -0.952175 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 10 19 2 2 | 25 46 | 5065 | 0.053905 |
|
||
| 6 1 1 5 | 1 6 2 2 | 17 149 | 43433 | 0.048442 |
|
||
| 6 1 1 5 | 11 6 3 2 | 43 149 | 43459 | -0.101937 |
|
||
| 5 1 2 5 | 11 6 1 2 | 59 149 | 43475 | -0.101015 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9657
|
||
|
||
Printed all single excitations greater than 0.194120
|
||
|
||
Printed all double excitations greater than 0.048141
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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. 46
|
||
Start vector guessed from diagonal
|
||
... selected element no. 97
|
||
Start vector guessed from diagonal
|
||
... selected element no. 47
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4018507789 10.9349159406
|
||
2 0.5829124714 15.8618552190
|
||
3 0.6281634989 17.0931983155
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -109.056569598185405
|
||
@@ 2 2 -108.875507905752826
|
||
@@ 2 3 -108.830256878206839
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.9349 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9908 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5172 % / 1.4919 %
|
||
|
||
||T1||/||T2|| : 6.9837
|
||
|
||
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 | | 0.965709 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.046495 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | 0.046201 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | -0.062023 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9699
|
||
|
||
|
||
Printed all single excitations greater than 0.197981
|
||
|
||
|
||
Printed all double excitations greater than 0.028349
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.8619 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9252 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3508 % / 0.7240 %
|
||
|
||
||T1||/||T2|| : 9.5939
|
||
|
||
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 | | 0.930872 |
|
||
| 2 1 | 1 3 | 31 | | 0.294909 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 5 1 | 12 14 2 3 | 108 68 | (-) 7612 | 0.023643 |
|
||
| 6 5 5 5 | 2 5 2 2 | 98 144 | (+) 16114 | -0.022415 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9770
|
||
|
||
|
||
Printed all single excitations greater than 0.198922
|
||
|
||
|
||
Printed all double excitations greater than 0.020734
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.0932 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9166 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6347 % / 1.4488 %
|
||
|
||
||T1||/||T2|| : 6.8555
|
||
|
||
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 | | 0.293145 |
|
||
| 2 1 | 1 3 | 31 | | -0.936711 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 5 5 | 2 5 2 2 | 98 144 | (+) 16114 | 0.034515 |
|
||
| 8 1 5 3 | 1 11 1 1 | 55 64 | (+) 23169 | 0.037637 |
|
||
| 6 1 1 5 | 11 6 3 2 | 43 149 | (-) 43459 | 0.048673 |
|
||
| 5 1 2 5 | 11 6 1 2 | 59 149 | (-) 43475 | 0.049561 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9853
|
||
|
||
|
||
Printed all single excitations greater than 0.197906
|
||
|
||
|
||
Printed all double excitations greater than 0.028868
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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. 54
|
||
Start vector guessed from diagonal
|
||
... selected element no. 97
|
||
Start vector guessed from diagonal
|
||
... selected element no. 55
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4892238203 13.3124573399
|
||
2 0.6026803059 16.3997653594
|
||
3 0.6312303899 17.1766526636
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.969196556777149
|
||
@@ 3 2 -108.855740071223366
|
||
@@ 3 3 -108.827189987253206
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.3125 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.3500 %
|
||
|
||
Double Excitation Contribution : 9.6500 %
|
||
|
||
||T1||/||T2|| : 3.0599
|
||
|
||
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 | | 0.930301 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.139741 |
|
||
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.173816 |
|
||
| 3 5 5 1 | 1 25 1 1 | 85 25 | 29365 | 0.074321 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9595
|
||
|
||
Printed all single excitations greater than 0.190105
|
||
|
||
Printed all double excitations greater than 0.062129
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.3998 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6418 %
|
||
|
||
Double Excitation Contribution : 3.3582 %
|
||
|
||
||T1||/||T2|| : 5.3645
|
||
|
||
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 | | 0.966216 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 5 1 | 5 26 1 3 | 85 80 | 8933 | -0.050446 |
|
||
| 7 1 5 1 | 4 26 2 3 | 100 80 | 8948 | -0.069533 |
|
||
| 7 6 1 2 | 13 1 3 1 | 45 85 | 36165 | -0.038368 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9708
|
||
|
||
Printed all single excitations greater than 0.196613
|
||
|
||
Printed all double excitations greater than 0.036651
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.1767 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.2062 %
|
||
|
||
Double Excitation Contribution : 5.7938 %
|
||
|
||
||T1||/||T2|| : 4.0324
|
||
|
||
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 | | -0.952175 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 10 19 2 2 | 25 46 | 5065 | 0.053905 |
|
||
| 7 1 1 5 | 1 6 2 2 | 17 149 | 43433 | 0.048442 |
|
||
| 7 1 1 5 | 11 6 3 2 | 43 149 | 43459 | -0.101015 |
|
||
| 5 1 3 5 | 3 6 1 2 | 59 149 | 43475 | -0.101937 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9657
|
||
|
||
Printed all single excitations greater than 0.194120
|
||
|
||
Printed all double excitations greater than 0.048141
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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. 54
|
||
Start vector guessed from diagonal
|
||
... selected element no. 97
|
||
Start vector guessed from diagonal
|
||
... selected element no. 55
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4018507789 10.9349159405
|
||
2 0.5829124714 15.8618552190
|
||
3 0.6281634989 17.0931983155
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -109.056569598185419
|
||
@@ 3 2 -108.875507905752812
|
||
@@ 3 3 -108.830256878206612
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.9349 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9908 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5172 % / 1.4919 %
|
||
|
||
||T1||/||T2|| : 6.9837
|
||
|
||
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 | | 0.965709 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.062023 |
|
||
| 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.046495 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | -0.046201 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9699
|
||
|
||
|
||
Printed all single excitations greater than 0.197981
|
||
|
||
|
||
Printed all double excitations greater than 0.028349
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.8619 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9252 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3508 % / 0.7240 %
|
||
|
||
||T1||/||T2|| : 9.5939
|
||
|
||
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 | | 0.930872 |
|
||
| 3 1 | 1 3 | 31 | | 0.294909 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 5 1 | 5 26 1 3 | 85 80 | (-) 8933 | 0.023643 |
|
||
| 3 5 1 5 | 1 6 1 2 | 1 145 | (+) 16129 | -0.022415 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9770
|
||
|
||
|
||
Printed all single excitations greater than 0.198922
|
||
|
||
|
||
Printed all double excitations greater than 0.020734
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.0932 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9166 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6347 % / 1.4488 %
|
||
|
||
||T1||/||T2|| : 6.8555
|
||
|
||
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 | | 0.293145 |
|
||
| 3 1 | 1 3 | 31 | | -0.936711 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 1 6 1 2 | 1 145 | (+) 16129 | 0.034515 |
|
||
| 8 2 5 1 | 1 10 1 3 | 55 40 | (+) 21489 | 0.037637 |
|
||
| 7 1 1 5 | 11 6 3 2 | 43 149 | (-) 43459 | 0.049561 |
|
||
| 5 1 3 5 | 3 6 1 2 | 59 149 | (-) 43475 | 0.048673 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9853
|
||
|
||
|
||
Printed all single excitations greater than 0.197906
|
||
|
||
|
||
Printed all double excitations greater than 0.028868
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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.***
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6742270404 18.3466510423
|
||
2 0.6796402950 18.4939531908
|
||
3 0.9630224213 26.2051731094
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.784193336670754
|
||
@@ 4 2 -108.778780082154967
|
||
@@ 4 3 -108.495397955795227
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.3467 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1024 %
|
||
|
||
Double Excitation Contribution : 3.8976 %
|
||
|
||
||T1||/||T2|| : 4.9656
|
||
|
||
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 | | 0.689636 |
|
||
| 3 2 | 1 1 | 25 | | 0.689628 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 6 5 1 3 | 30 59 | 16634 | -0.040934 |
|
||
| 2 1 3 1 | 6 5 1 3 | 45 59 | 16649 | -0.039725 |
|
||
| 4 2 1 2 | 7 14 2 1 | 15 95 | 19139 | -0.039726 |
|
||
| 3 2 2 2 | 6 14 1 1 | 30 95 | 19154 | -0.040935 |
|
||
| 7 5 2 1 | 7 5 1 3 | 31 61 | 41581 | 0.041859 |
|
||
| 4 6 5 2 | 7 14 2 1 | 71 98 | 44285 | 0.041857 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9804
|
||
|
||
Printed all single excitations greater than 0.196064
|
||
|
||
Printed all double excitations greater than 0.039485
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.4940 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3975 %
|
||
|
||
Double Excitation Contribution : 3.6025 %
|
||
|
||
||T1||/||T2|| : 5.1729
|
||
|
||
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 | | 0.690748 |
|
||
| 3 2 | 1 1 | 25 | | -0.690737 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 2 1 | 7 5 1 3 | 31 61 | 41581 | -0.038052 |
|
||
| 4 6 5 2 | 7 14 2 1 | 71 98 | 44285 | 0.038050 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9783
|
||
|
||
Printed all single excitations greater than 0.196364
|
||
|
||
Printed all double excitations greater than 0.037960
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.2052 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.2644 %
|
||
|
||
Double Excitation Contribution : 5.7356 %
|
||
|
||
||T1||/||T2|| : 4.0540
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 3 | 17 | | -0.969772 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 3 3 | 33 33 | 27915 | 0.062834 |
|
||
| 8 5 1 1 | 5 12 2 2 | 13 40 | 40051 | 0.048328 |
|
||
| 4 5 5 1 | 5 11 2 2 | 69 39 | 40035 | 0.048328 |
|
||
| 8 1 1 5 | 5 10 3 2 | 21 153 | 48195 | -0.097832 |
|
||
| 7 1 2 5 | 13 10 1 2 | 37 153 | 48211 | -0.097832 |
|
||
| 4 1 5 5 | 3 9 2 2 | 67 152 | 48169 | 0.048281 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9852
|
||
|
||
Printed all single excitations greater than 0.194180
|
||
|
||
Printed all double excitations greater than 0.047898
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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.***
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6681500565 18.1812878985
|
||
2 0.6799423595 18.5021727841
|
||
3 0.9593893499 26.1063122084
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.790270320572773
|
||
@@ 4 2 -108.778478017646961
|
||
@@ 4 3 -108.499031027167106
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.1813 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9559 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2349 % / 0.8092 %
|
||
|
||
||T1||/||T2|| : 9.7351
|
||
|
||
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 | | 0.699124 |
|
||
| 3 2 | 1 1 | 25 | | 0.699148 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 3 2 | 32 16 | (-) 1712 | 0.004204 |
|
||
| 3 2 1 1 | 1 2 2 3 | 16 32 | (-) 3488 | -0.004203 |
|
||
| 4 2 2 1 | 3 1 1 2 | 48 16 | (-) 1728 | -0.006128 |
|
||
| 1 2 3 1 | 20 1 1 2 | 73 16 | (+) 1753 | 0.004906 |
|
||
| 1 2 3 1 | 20 1 1 2 | 73 16 | (-) 1753 | -0.006784 |
|
||
| 7 2 5 1 | 1 1 2 2 | 97 16 | (+) 1777 | 0.004569 |
|
||
| 7 2 5 1 | 1 1 2 2 | 97 16 | (-) 1777 | -0.010937 |
|
||
| 7 2 5 1 | 2 1 2 2 | 98 16 | (-) 1778 | -0.004269 |
|
||
| 7 2 5 1 | 1 1 2 3 | 97 31 | (-) 3457 | -0.007888 |
|
||
| 3 1 1 2 | 1 1 2 1 | 16 46 | (+) 5056 | 0.004905 |
|
||
| 3 1 1 2 | 1 1 2 1 | 16 46 | (-) 5056 | 0.006783 |
|
||
| 3 1 1 2 | 1 11 2 1 | 16 56 | (-) 6176 | -0.006128 |
|
||
| 4 1 2 2 | 1 1 1 1 | 46 46 | (-) 5086 | -0.004794 |
|
||
| 4 1 2 2 | 3 9 1 1 | 48 54 | (-) 5984 | 0.008468 |
|
||
| 4 1 2 2 | 1 11 1 1 | 46 56 | (+) 6206 | 0.009612 |
|
||
| 4 1 2 2 | 1 11 1 1 | 46 56 | (-) 6206 | 0.008468 |
|
||
| 1 1 3 2 | 20 9 1 1 | 73 54 | (-) 6009 | 0.004794 |
|
||
| 7 1 5 2 | 1 9 2 1 | 97 54 | (+) 6033 | -0.006002 |
|
||
| 7 1 5 2 | 1 9 2 1 | 97 54 | (-) 6033 | 0.010732 |
|
||
| 3 6 1 5 | 1 1 2 2 | 16 97 | (+) 10768 | 0.004569 |
|
||
| 3 6 1 5 | 1 1 2 2 | 16 97 | (-) 10768 | 0.010936 |
|
||
| 3 6 1 5 | 1 1 3 2 | 31 97 | (-) 10783 | 0.007888 |
|
||
| 3 6 1 5 | 1 2 2 2 | 16 98 | (-) 10880 | 0.004269 |
|
||
| 4 6 2 5 | 1 1 1 2 | 46 97 | (+) 10798 | -0.006003 |
|
||
| 4 6 2 5 | 1 1 1 2 | 46 97 | (-) 10798 | -0.010732 |
|
||
| 4 1 1 1 | 3 5 1 3 | 3 59 | (+) 16607 | -0.007357 |
|
||
| 4 1 1 1 | 3 5 1 3 | 3 59 | (-) 16607 | 0.010980 |
|
||
| 4 1 1 1 | 4 5 1 3 | 4 59 | (+) 16608 | -0.009307 |
|
||
| 4 1 1 1 | 4 5 1 3 | 4 59 | (-) 16608 | 0.010052 |
|
||
| 4 1 1 1 | 7 5 1 3 | 7 59 | (+) 16611 | -0.006737 |
|
||
| 4 1 1 1 | 7 5 1 3 | 7 59 | (-) 16611 | 0.007880 |
|
||
| 4 1 1 1 | 2 6 3 3 | 18 60 | (+) 16692 | -0.007854 |
|
||
| 4 1 1 1 | 2 6 3 3 | 18 60 | (-) 16692 | 0.010981 |
|
||
| 4 1 1 1 | 4 6 3 3 | 20 60 | (-) 16694 | -0.007144 |
|
||
| 4 1 1 1 | 6 6 3 3 | 22 60 | (+) 16696 | 0.004337 |
|
||
| 4 1 1 1 | 6 6 3 3 | 22 60 | (-) 16696 | -0.004213 |
|
||
| 3 1 2 1 | 6 5 1 3 | 30 59 | (-) 16634 | 0.016688 |
|
||
| 3 1 2 1 | 7 5 1 3 | 31 59 | (-) 16635 | -0.004311 |
|
||
| 3 1 2 1 | 8 5 1 3 | 32 59 | (-) 16636 | -0.007654 |
|
||
| 2 1 3 1 | 7 4 1 3 | 46 58 | (+) 16580 | -0.005108 |
|
||
| 2 1 3 1 | 7 4 1 3 | 46 58 | (-) 16580 | 0.004759 |
|
||
| 2 1 3 1 | 8 4 1 3 | 47 58 | (+) 16581 | 0.004915 |
|
||
| 2 1 3 1 | 10 4 1 3 | 49 58 | (+) 16583 | 0.006379 |
|
||
| 2 1 3 1 | 10 4 1 3 | 49 58 | (-) 16583 | -0.004137 |
|
||
| 2 1 3 1 | 6 5 1 3 | 45 59 | (-) 16649 | 0.016075 |
|
||
| 2 1 3 1 | 8 5 1 3 | 47 59 | (+) 16651 | 0.010040 |
|
||
| 2 1 3 1 | 8 5 1 3 | 47 59 | (-) 16651 | -0.008154 |
|
||
| 4 2 1 2 | 7 14 2 1 | 15 95 | (-) 19139 | 0.016074 |
|
||
| 4 2 1 2 | 1 14 3 1 | 17 95 | (-) 19141 | -0.008154 |
|
||
| 4 2 1 2 | 3 15 1 1 | 3 96 | (+) 19197 | -0.007855 |
|
||
| 4 2 1 2 | 3 15 1 1 | 3 96 | (-) 19197 | 0.010982 |
|
||
| 4 2 1 2 | 5 15 1 1 | 5 96 | (-) 19199 | -0.007144 |
|
||
| 4 2 1 2 | 7 15 1 1 | 7 96 | (+) 19201 | 0.004337 |
|
||
| 4 2 1 2 | 7 15 1 1 | 7 96 | (-) 19201 | -0.004213 |
|
||
| 3 2 2 2 | 7 13 1 1 | 31 94 | (+) 19085 | -0.005108 |
|
||
| 3 2 2 2 | 7 13 1 1 | 31 94 | (-) 19085 | 0.004758 |
|
||
| 3 2 2 2 | 8 13 1 1 | 32 94 | (+) 19086 | 0.004915 |
|
||
| 3 2 2 2 | 10 13 1 1 | 34 94 | (+) 19088 | 0.006378 |
|
||
| 3 2 2 2 | 10 13 1 1 | 34 94 | (-) 19088 | -0.004137 |
|
||
| 3 2 2 2 | 6 14 1 1 | 30 95 | (-) 19154 | 0.016688 |
|
||
| 3 2 2 2 | 7 14 1 1 | 31 95 | (-) 19155 | -0.004311 |
|
||
| 3 2 2 2 | 8 14 1 1 | 32 95 | (-) 19156 | -0.007653 |
|
||
| 8 2 5 2 | 4 13 1 1 | 58 94 | (+) 19112 | -0.007357 |
|
||
| 8 2 5 2 | 4 13 1 1 | 58 94 | (-) 19112 | 0.010980 |
|
||
| 8 2 5 2 | 5 13 1 1 | 59 94 | (+) 19113 | -0.009308 |
|
||
| 8 2 5 2 | 5 13 1 1 | 59 94 | (-) 19113 | 0.010053 |
|
||
| 8 2 5 2 | 8 13 1 1 | 62 94 | (+) 19116 | -0.006737 |
|
||
| 8 2 5 2 | 8 13 1 1 | 62 94 | (-) 19116 | 0.007879 |
|
||
| 8 3 5 3 | 7 3 2 1 | 69 99 | (+) 19473 | -0.010039 |
|
||
| 3 6 5 1 | 1 1 2 2 | 100 17 | (-) 26158 | 0.006373 |
|
||
| 3 6 5 1 | 1 1 2 3 | 100 33 | (-) 27982 | 0.008741 |
|
||
| 3 5 5 2 | 1 11 2 1 | 100 59 | (-) 30946 | 0.004671 |
|
||
| 7 2 1 5 | 1 1 2 2 | 17 100 | (-) 35537 | -0.006373 |
|
||
| 7 2 1 5 | 1 1 3 2 | 33 100 | (-) 35553 | -0.008741 |
|
||
| 8 2 2 5 | 3 1 1 2 | 51 100 | (-) 35571 | -0.004671 |
|
||
| 8 5 1 1 | 7 2 1 3 | 7 58 | (-) 41341 | -0.004124 |
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.013891 |
|
||
| 8 5 1 1 | 6 3 1 3 | 6 59 | (+) 41412 | -0.011095 |
|
||
| 8 5 1 1 | 6 3 1 3 | 6 59 | (-) 41412 | -0.006795 |
|
||
| 8 5 1 1 | 7 5 2 3 | 15 61 | (-) 41565 | -0.015836 |
|
||
| 8 5 1 1 | 8 5 2 3 | 16 61 | (-) 41566 | -0.004741 |
|
||
| 8 5 1 1 | 3 10 2 3 | 11 66 | (-) 41921 | 0.005472 |
|
||
| 7 5 2 1 | 11 2 1 3 | 35 58 | (+) 41369 | -0.004498 |
|
||
| 7 5 2 1 | 13 2 1 3 | 37 58 | (-) 41371 | -0.004388 |
|
||
| 7 5 2 1 | 7 5 1 3 | 31 61 | (-) 41581 | -0.019084 |
|
||
| 7 5 2 1 | 8 5 1 3 | 32 61 | (-) 41582 | -0.005267 |
|
||
| 6 5 3 1 | 8 3 1 3 | 48 59 | (-) 41454 | 0.004738 |
|
||
| 6 5 3 1 | 1 7 1 3 | 41 63 | (-) 41735 | 0.004925 |
|
||
| 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | -0.011210 |
|
||
| 4 5 5 1 | 6 2 1 3 | 62 58 | (-) 41396 | -0.004739 |
|
||
| 4 5 5 1 | 5 4 1 3 | 61 60 | (+) 41539 | -0.006374 |
|
||
| 4 5 5 1 | 5 4 1 3 | 61 60 | (-) 41539 | 0.006399 |
|
||
| 4 5 5 1 | 1 7 1 3 | 57 63 | (-) 41751 | 0.005968 |
|
||
| 4 5 5 1 | 3 9 2 3 | 67 65 | (-) 41905 | 0.004295 |
|
||
| 8 6 1 2 | 3 12 3 1 | 19 96 | (+) 44089 | -0.004499 |
|
||
| 8 6 1 2 | 5 12 3 1 | 21 96 | (-) 44091 | -0.004388 |
|
||
| 8 6 1 2 | 7 15 2 1 | 15 99 | (-) 44301 | -0.015834 |
|
||
| 8 6 1 2 | 8 15 2 1 | 16 99 | (-) 44302 | -0.004741 |
|
||
| 7 6 2 2 | 8 13 1 1 | 32 97 | (-) 44174 | 0.004738 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.013886 |
|
||
| 6 6 3 2 | 6 12 1 1 | 46 96 | (-) 44116 | -0.006794 |
|
||
| 6 6 3 2 | 5 14 1 1 | 45 98 | (+) 44259 | -0.006374 |
|
||
| 6 6 3 2 | 5 14 1 1 | 45 98 | (-) 44259 | 0.006399 |
|
||
| 4 6 5 2 | 7 11 1 1 | 63 95 | (-) 44061 | -0.004123 |
|
||
| 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | -0.011209 |
|
||
| 4 6 5 2 | 6 12 1 1 | 62 96 | (-) 44132 | -0.004738 |
|
||
| 4 6 5 2 | 7 14 2 1 | 71 98 | (+) 44285 | 0.011093 |
|
||
| 4 6 5 2 | 7 14 2 1 | 71 98 | (-) 44285 | -0.019081 |
|
||
| 4 6 5 2 | 8 14 2 1 | 72 98 | (-) 44286 | -0.005267 |
|
||
| 7 7 2 3 | 1 1 1 1 | 25 101 | (-) 44455 | 0.005968 |
|
||
| 6 7 3 3 | 1 1 1 1 | 41 101 | (-) 44471 | 0.004925 |
|
||
| 6 7 3 3 | 11 3 1 1 | 51 103 | (-) 44625 | 0.005472 |
|
||
| 4 7 5 3 | 3 3 2 1 | 67 103 | (-) 44641 | 0.004295 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9926
|
||
|
||
|
||
Printed all single excitations greater than 0.198953
|
||
|
||
|
||
Printed all double excitations greater than 0.004087
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.5022 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8257 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2451 % / 0.9292 %
|
||
|
||
||T1||/||T2|| : 9.1735
|
||
|
||
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 | | 0.699444 |
|
||
| 3 2 | 1 1 | 25 | | -0.699415 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 2 2 | 16 16 | (-) 1696 | -0.006324 |
|
||
| 4 2 2 1 | 3 1 1 2 | 48 16 | (-) 1728 | 0.006212 |
|
||
| 1 2 3 1 | 20 1 1 2 | 73 16 | (-) 1753 | 0.006212 |
|
||
| 7 2 5 1 | 1 1 2 2 | 97 16 | (+) 1777 | -0.004665 |
|
||
| 7 2 5 1 | 1 1 2 2 | 97 16 | (-) 1777 | 0.011085 |
|
||
| 7 2 5 1 | 1 1 2 3 | 97 31 | (-) 3457 | 0.008062 |
|
||
| 3 1 1 2 | 1 1 2 1 | 16 46 | (-) 5056 | 0.006212 |
|
||
| 3 1 1 2 | 1 11 2 1 | 16 56 | (-) 6176 | -0.006212 |
|
||
| 4 1 2 2 | 1 1 1 1 | 46 46 | (-) 5086 | 0.004842 |
|
||
| 4 1 2 2 | 1 9 1 1 | 46 54 | (-) 5982 | 0.010140 |
|
||
| 4 1 2 2 | 2 9 1 1 | 47 54 | (-) 5983 | -0.005927 |
|
||
| 4 1 2 2 | 3 9 1 1 | 48 54 | (-) 5984 | 0.004843 |
|
||
| 4 1 2 2 | 1 10 1 1 | 46 55 | (-) 6094 | -0.005927 |
|
||
| 4 1 2 2 | 1 11 1 1 | 46 56 | (-) 6206 | -0.004842 |
|
||
| 4 1 2 2 | 3 11 1 1 | 48 56 | (-) 6208 | 0.004842 |
|
||
| 4 1 2 2 | 1 12 1 1 | 46 57 | (+) 6318 | -0.006657 |
|
||
| 1 1 3 2 | 20 1 1 1 | 73 46 | (-) 5113 | -0.004842 |
|
||
| 1 1 3 2 | 20 9 1 1 | 73 54 | (-) 6009 | 0.004843 |
|
||
| 7 1 5 2 | 1 9 2 1 | 97 54 | (+) 6033 | -0.006058 |
|
||
| 7 1 5 2 | 1 9 2 1 | 97 54 | (-) 6033 | 0.010861 |
|
||
| 3 6 1 5 | 1 1 2 2 | 16 97 | (+) 10768 | 0.004665 |
|
||
| 3 6 1 5 | 1 1 2 2 | 16 97 | (-) 10768 | 0.011085 |
|
||
| 3 6 1 5 | 1 1 3 2 | 31 97 | (-) 10783 | 0.008063 |
|
||
| 4 6 2 5 | 1 1 1 2 | 46 97 | (+) 10798 | 0.006058 |
|
||
| 4 6 2 5 | 1 1 1 2 | 46 97 | (-) 10798 | 0.010860 |
|
||
| 4 1 1 1 | 3 5 1 3 | 3 59 | (+) 16607 | 0.007494 |
|
||
| 4 1 1 1 | 3 5 1 3 | 3 59 | (-) 16607 | -0.011149 |
|
||
| 4 1 1 1 | 4 5 1 3 | 4 59 | (+) 16608 | 0.009385 |
|
||
| 4 1 1 1 | 4 5 1 3 | 4 59 | (-) 16608 | -0.010162 |
|
||
| 4 1 1 1 | 7 5 1 3 | 7 59 | (+) 16611 | 0.006790 |
|
||
| 4 1 1 1 | 7 5 1 3 | 7 59 | (-) 16611 | -0.007950 |
|
||
| 4 1 1 1 | 2 6 3 3 | 18 60 | (+) 16692 | 0.007943 |
|
||
| 4 1 1 1 | 2 6 3 3 | 18 60 | (-) 16692 | -0.011107 |
|
||
| 4 1 1 1 | 4 6 3 3 | 20 60 | (-) 16694 | 0.007208 |
|
||
| 4 1 1 1 | 6 6 3 3 | 22 60 | (+) 16696 | -0.004372 |
|
||
| 3 1 2 1 | 6 5 1 3 | 30 59 | (-) 16634 | -0.019179 |
|
||
| 3 1 2 1 | 7 5 1 3 | 31 59 | (-) 16635 | 0.004344 |
|
||
| 3 1 2 1 | 8 5 1 3 | 32 59 | (-) 16636 | 0.007842 |
|
||
| 2 1 3 1 | 7 4 1 3 | 46 58 | (+) 16580 | 0.005165 |
|
||
| 2 1 3 1 | 7 4 1 3 | 46 58 | (-) 16580 | -0.004811 |
|
||
| 2 1 3 1 | 8 4 1 3 | 47 58 | (+) 16581 | -0.004972 |
|
||
| 2 1 3 1 | 10 4 1 3 | 49 58 | (+) 16583 | -0.006438 |
|
||
| 2 1 3 1 | 6 5 1 3 | 45 59 | (-) 16649 | -0.017945 |
|
||
| 2 1 3 1 | 8 5 1 3 | 47 59 | (+) 16651 | -0.011253 |
|
||
| 2 1 3 1 | 8 5 1 3 | 47 59 | (-) 16651 | 0.007841 |
|
||
| 4 2 1 2 | 7 14 2 1 | 15 95 | (-) 19139 | 0.017946 |
|
||
| 4 2 1 2 | 1 14 3 1 | 17 95 | (-) 19141 | -0.007841 |
|
||
| 4 2 1 2 | 3 15 1 1 | 3 96 | (+) 19197 | -0.007944 |
|
||
| 4 2 1 2 | 3 15 1 1 | 3 96 | (-) 19197 | 0.011108 |
|
||
| 4 2 1 2 | 5 15 1 1 | 5 96 | (-) 19199 | -0.007208 |
|
||
| 4 2 1 2 | 7 15 1 1 | 7 96 | (+) 19201 | 0.004372 |
|
||
| 3 2 2 2 | 7 13 1 1 | 31 94 | (+) 19085 | -0.005165 |
|
||
| 3 2 2 2 | 7 13 1 1 | 31 94 | (-) 19085 | 0.004811 |
|
||
| 3 2 2 2 | 8 13 1 1 | 32 94 | (+) 19086 | 0.004972 |
|
||
| 3 2 2 2 | 10 13 1 1 | 34 94 | (+) 19088 | 0.006438 |
|
||
| 3 2 2 2 | 6 14 1 1 | 30 95 | (-) 19154 | 0.019180 |
|
||
| 3 2 2 2 | 7 14 1 1 | 31 95 | (-) 19155 | -0.004344 |
|
||
| 3 2 2 2 | 8 14 1 1 | 32 95 | (-) 19156 | -0.007842 |
|
||
| 8 2 5 2 | 4 13 1 1 | 58 94 | (+) 19112 | -0.007495 |
|
||
| 8 2 5 2 | 4 13 1 1 | 58 94 | (-) 19112 | 0.011149 |
|
||
| 8 2 5 2 | 5 13 1 1 | 59 94 | (+) 19113 | -0.009386 |
|
||
| 8 2 5 2 | 5 13 1 1 | 59 94 | (-) 19113 | 0.010163 |
|
||
| 8 2 5 2 | 8 13 1 1 | 62 94 | (+) 19116 | -0.006790 |
|
||
| 8 2 5 2 | 8 13 1 1 | 62 94 | (-) 19116 | 0.007950 |
|
||
| 8 3 5 3 | 7 3 2 1 | 69 99 | (+) 19473 | -0.011253 |
|
||
| 3 6 5 1 | 1 1 2 2 | 100 17 | (-) 26158 | 0.006419 |
|
||
| 3 6 5 1 | 1 1 2 3 | 100 33 | (-) 27982 | 0.008864 |
|
||
| 3 5 5 2 | 1 11 2 1 | 100 59 | (-) 30946 | 0.004715 |
|
||
| 7 2 1 5 | 1 1 2 2 | 17 100 | (-) 35537 | 0.006419 |
|
||
| 7 2 1 5 | 1 1 3 2 | 33 100 | (-) 35553 | 0.008864 |
|
||
| 8 2 2 5 | 3 1 1 2 | 51 100 | (-) 35571 | 0.004715 |
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | 0.016842 |
|
||
| 8 5 1 1 | 6 3 1 3 | 6 59 | (+) 41412 | 0.012415 |
|
||
| 8 5 1 1 | 6 3 1 3 | 6 59 | (-) 41412 | 0.010133 |
|
||
| 8 5 1 1 | 7 5 2 3 | 15 61 | (-) 41565 | 0.015979 |
|
||
| 8 5 1 1 | 8 5 2 3 | 16 61 | (-) 41566 | 0.004761 |
|
||
| 8 5 1 1 | 3 10 2 3 | 11 66 | (-) 41921 | -0.006219 |
|
||
| 7 5 2 1 | 11 2 1 3 | 35 58 | (+) 41369 | 0.004540 |
|
||
| 7 5 2 1 | 13 2 1 3 | 37 58 | (-) 41371 | 0.004414 |
|
||
| 7 5 2 1 | 7 5 1 3 | 31 61 | (-) 41581 | 0.021343 |
|
||
| 7 5 2 1 | 8 5 1 3 | 32 61 | (-) 41582 | 0.005817 |
|
||
| 6 5 3 1 | 8 3 1 3 | 48 59 | (-) 41454 | -0.004802 |
|
||
| 6 5 3 1 | 1 7 1 3 | 41 63 | (-) 41735 | -0.004902 |
|
||
| 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | 0.011363 |
|
||
| 4 5 5 1 | 6 2 1 3 | 62 58 | (-) 41396 | 0.004769 |
|
||
| 4 5 5 1 | 5 4 1 3 | 61 60 | (+) 41539 | 0.006404 |
|
||
| 4 5 5 1 | 5 4 1 3 | 61 60 | (-) 41539 | -0.006439 |
|
||
| 4 5 5 1 | 1 7 1 3 | 57 63 | (-) 41751 | -0.006817 |
|
||
| 8 6 1 2 | 3 12 3 1 | 19 96 | (+) 44089 | -0.004540 |
|
||
| 8 6 1 2 | 5 12 3 1 | 21 96 | (-) 44091 | -0.004414 |
|
||
| 8 6 1 2 | 7 15 2 1 | 15 99 | (-) 44301 | -0.015979 |
|
||
| 8 6 1 2 | 8 15 2 1 | 16 99 | (-) 44302 | -0.004762 |
|
||
| 7 6 2 2 | 8 13 1 1 | 32 97 | (-) 44174 | 0.004802 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.016840 |
|
||
| 6 6 3 2 | 6 12 1 1 | 46 96 | (-) 44116 | -0.010133 |
|
||
| 6 6 3 2 | 5 14 1 1 | 45 98 | (+) 44259 | -0.006404 |
|
||
| 6 6 3 2 | 5 14 1 1 | 45 98 | (-) 44259 | 0.006439 |
|
||
| 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | -0.011362 |
|
||
| 4 6 5 2 | 6 12 1 1 | 62 96 | (-) 44132 | -0.004769 |
|
||
| 4 6 5 2 | 7 14 2 1 | 71 98 | (+) 44285 | 0.012415 |
|
||
| 4 6 5 2 | 7 14 2 1 | 71 98 | (-) 44285 | -0.021343 |
|
||
| 4 6 5 2 | 8 14 2 1 | 72 98 | (-) 44286 | -0.005817 |
|
||
| 7 7 2 3 | 1 1 1 1 | 25 101 | (-) 44455 | 0.006817 |
|
||
| 6 7 3 3 | 1 1 1 1 | 41 101 | (-) 44471 | 0.004901 |
|
||
| 6 7 3 3 | 11 3 1 1 | 51 103 | (-) 44625 | 0.006220 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9935
|
||
|
||
|
||
Printed all single excitations greater than 0.198822
|
||
|
||
|
||
Printed all double excitations greater than 0.004335
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.1063 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1508 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5815 % / 1.2678 %
|
||
|
||
||T1||/||T2|| : 7.2853
|
||
|
||
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 | | -0.987928 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 5 2 | 1 1 2 1 | 97 46 | (+) 5137 | 0.037608 |
|
||
| 1 6 3 5 | 20 1 1 2 | 73 97 | (+) 10825 | 0.037608 |
|
||
| 8 1 1 5 | 5 10 3 2 | 21 153 | (-) 48195 | 0.049101 |
|
||
| 7 1 2 5 | 13 10 1 2 | 37 153 | (-) 48211 | 0.049101 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9918
|
||
|
||
|
||
Printed all single excitations greater than 0.198142
|
||
|
||
|
||
Printed all double excitations greater than 0.027197
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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.101
|
||
Start vector guessed from diagonal
|
||
... selected element no. 85
|
||
Start vector guessed from diagonal
|
||
... selected element no. 57
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3351752835 9.1205834173
|
||
2 0.5082281021 13.8295901524
|
||
3 0.5760872110 15.6761304377
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -109.123245093605277
|
||
@@ 5 2 -108.950192275021678
|
||
@@ 5 3 -108.882333166089779
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.1206 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5456 %
|
||
|
||
Double Excitation Contribution : 2.4544 %
|
||
|
||
||T1||/||T2|| : 6.3042
|
||
|
||
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 | | -0.686383 |
|
||
| 7 3 | 1 1 | 101 | | 0.686383 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 1 1 | 1 3 3 3 | 33 33 | 32071 | -0.031407 |
|
||
| 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | -0.032851 |
|
||
| 7 3 1 1 | 1 3 3 3 | 33 33 | 44839 | 0.031407 |
|
||
| 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | 0.032851 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9728
|
||
|
||
Printed all single excitations greater than 0.197530
|
||
|
||
Printed all double excitations greater than 0.031333
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.8296 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9883 %
|
||
|
||
Double Excitation Contribution : 3.0117 %
|
||
|
||
||T1||/||T2|| : 5.6749
|
||
|
||
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 | | 0.199329 |
|
||
| 5 1 | 3 3 | 59 | | 0.237362 |
|
||
| 6 2 | 1 1 | 85 | | 0.638076 |
|
||
| 7 3 | 1 1 | 101 | | 0.638076 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 26 3 2 3 | 54 57 | 9574 | 0.009011 |
|
||
| 5 1 1 1 | 26 3 3 3 | 82 57 | 9602 | 0.006994 |
|
||
| 5 1 1 1 | 23 4 2 3 | 51 58 | 9741 | -0.008756 |
|
||
| 5 1 1 1 | 23 4 3 3 | 79 58 | 9769 | -0.012603 |
|
||
| 6 1 2 1 | 13 3 1 3 | 97 57 | 9617 | 0.006994 |
|
||
| 6 1 2 1 | 10 4 1 3 | 94 58 | 9784 | -0.012603 |
|
||
| 1 1 5 1 | 20 4 1 3 | 136 58 | 9826 | 0.009130 |
|
||
| 1 1 5 1 | 22 4 1 3 | 138 58 | 9828 | -0.011462 |
|
||
| 5 2 1 2 | 1 3 1 1 | 1 84 | 14111 | 0.032714 |
|
||
| 5 2 1 2 | 2 3 1 1 | 2 84 | 14112 | -0.007270 |
|
||
| 5 2 1 2 | 4 3 1 1 | 4 84 | 14114 | -0.014018 |
|
||
| 5 2 1 2 | 16 3 1 1 | 16 84 | 14126 | 0.026250 |
|
||
| 5 2 1 2 | 19 3 1 1 | 19 84 | 14129 | -0.011005 |
|
||
| 5 2 1 2 | 2 3 3 1 | 58 84 | 14168 | -0.022233 |
|
||
| 5 2 1 2 | 3 3 3 1 | 59 84 | 14169 | -0.011139 |
|
||
| 5 2 1 2 | 4 3 3 1 | 60 84 | 14170 | 0.023824 |
|
||
| 5 2 1 2 | 12 4 1 1 | 12 85 | 14292 | 0.019791 |
|
||
| 5 2 1 2 | 14 4 1 1 | 14 85 | 14294 | -0.013261 |
|
||
| 5 2 1 2 | 28 4 2 1 | 56 85 | 14336 | -0.007517 |
|
||
| 5 2 1 2 | 9 5 1 1 | 9 86 | 14459 | -0.007819 |
|
||
| 7 2 3 2 | 16 2 1 1 | 116 83 | 14056 | 0.007860 |
|
||
| 7 2 3 2 | 13 3 1 1 | 113 84 | 14223 | 0.008928 |
|
||
| 1 2 5 2 | 27 2 1 1 | 143 83 | 14083 | 0.018475 |
|
||
| 1 2 5 2 | 1 2 2 1 | 144 83 | 14084 | -0.007910 |
|
||
| 1 2 5 2 | 24 3 1 1 | 140 84 | 14250 | 0.017973 |
|
||
| 1 2 5 2 | 25 3 1 1 | 141 84 | 14251 | 0.008646 |
|
||
| 1 2 5 2 | 1 3 2 1 | 144 84 | 14254 | 0.009132 |
|
||
| 1 2 5 2 | 24 3 2 1 | 167 84 | 14277 | 0.024938 |
|
||
| 1 2 5 2 | 26 3 2 1 | 169 84 | 14279 | -0.015987 |
|
||
| 1 2 5 2 | 21 4 2 1 | 164 85 | 14444 | -0.009930 |
|
||
| 1 2 5 2 | 23 4 2 1 | 166 85 | 14446 | 0.008396 |
|
||
| 1 2 5 2 | 18 5 2 1 | 161 86 | 14611 | -0.007756 |
|
||
| 1 2 5 2 | 20 5 2 1 | 163 86 | 14613 | 0.009213 |
|
||
| 5 3 1 3 | 12 3 3 1 | 68 99 | 16728 | 0.007860 |
|
||
| 5 3 1 3 | 10 4 1 1 | 10 100 | 16840 | -0.022233 |
|
||
| 5 3 1 3 | 11 4 1 1 | 11 100 | 16841 | -0.011139 |
|
||
| 5 3 1 3 | 12 4 1 1 | 12 100 | 16842 | 0.023824 |
|
||
| 5 3 1 3 | 9 4 3 1 | 65 100 | 16895 | 0.008928 |
|
||
| 5 3 1 3 | 8 5 1 1 | 8 101 | 17008 | -0.007517 |
|
||
| 6 3 2 3 | 11 3 1 1 | 95 99 | 16755 | 0.018475 |
|
||
| 6 3 2 3 | 12 3 1 1 | 96 99 | 16756 | -0.007910 |
|
||
| 6 3 2 3 | 8 4 1 1 | 92 100 | 16922 | 0.017973 |
|
||
| 6 3 2 3 | 9 4 1 1 | 93 100 | 16923 | 0.008646 |
|
||
| 6 3 2 3 | 12 4 1 1 | 96 100 | 16926 | 0.009132 |
|
||
| 7 3 3 3 | 16 5 1 1 | 116 101 | 17116 | -0.007819 |
|
||
| 1 3 5 3 | 7 3 1 1 | 123 99 | 16783 | 0.026250 |
|
||
| 1 3 5 3 | 10 3 1 1 | 126 99 | 16786 | -0.011005 |
|
||
| 1 3 5 3 | 22 3 1 1 | 138 99 | 16798 | 0.032714 |
|
||
| 1 3 5 3 | 23 3 1 1 | 139 99 | 16799 | -0.007270 |
|
||
| 1 3 5 3 | 25 3 1 1 | 141 99 | 16801 | -0.014018 |
|
||
| 1 3 5 3 | 3 4 1 1 | 119 100 | 16949 | 0.019791 |
|
||
| 1 3 5 3 | 5 4 1 1 | 121 100 | 16951 | -0.013261 |
|
||
| 1 3 5 3 | 18 4 1 1 | 134 100 | 16964 | 0.024938 |
|
||
| 1 3 5 3 | 20 4 1 1 | 136 100 | 16966 | -0.015987 |
|
||
| 1 3 5 3 | 15 5 1 1 | 131 101 | 17131 | -0.009930 |
|
||
| 1 3 5 3 | 17 5 1 1 | 133 101 | 17133 | 0.008396 |
|
||
| 1 3 5 3 | 12 6 1 1 | 128 102 | 17298 | -0.007756 |
|
||
| 1 3 5 3 | 14 6 1 1 | 130 102 | 17300 | 0.009213 |
|
||
| 5 5 1 5 | 8 3 1 2 | 8 142 | 23978 | -0.011451 |
|
||
| 5 5 1 5 | 9 3 1 2 | 9 142 | 23979 | -0.007170 |
|
||
| 5 5 1 5 | 10 3 1 2 | 10 142 | 23980 | 0.008302 |
|
||
| 5 5 1 5 | 24 3 2 2 | 52 142 | 24022 | 0.007641 |
|
||
| 1 5 5 5 | 20 2 1 2 | 136 141 | 23936 | -0.013079 |
|
||
| 1 5 5 5 | 20 2 2 2 | 163 141 | 23963 | -0.011451 |
|
||
| 1 5 5 5 | 21 2 2 2 | 164 141 | 23964 | -0.007170 |
|
||
| 1 5 5 5 | 22 2 2 2 | 165 141 | 23965 | 0.008302 |
|
||
| 6 2 1 1 | 3 2 1 2 | 3 17 | 30217 | 0.008752 |
|
||
| 6 2 1 1 | 16 2 1 2 | 16 17 | 30230 | 0.008206 |
|
||
| 6 2 1 1 | 9 2 3 2 | 41 17 | 30255 | 0.008206 |
|
||
| 6 2 1 1 | 1 3 3 3 | 33 33 | 32071 | 0.026584 |
|
||
| 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | 0.034683 |
|
||
| 5 2 2 1 | 18 2 1 2 | 66 17 | 30280 | 0.009487 |
|
||
| 2 2 5 1 | 15 1 2 2 | 114 16 | 30214 | -0.009375 |
|
||
| 5 1 2 2 | 14 5 1 1 | 62 50 | 34038 | -0.007186 |
|
||
| 5 1 2 2 | 12 6 1 1 | 60 51 | 34150 | -0.012162 |
|
||
| 2 1 5 2 | 3 5 1 1 | 87 50 | 34063 | -0.007186 |
|
||
| 2 1 5 2 | 1 6 1 1 | 85 51 | 34175 | -0.007058 |
|
||
| 6 4 1 3 | 10 4 1 1 | 10 76 | 36950 | -0.007058 |
|
||
| 6 4 1 3 | 3 4 3 1 | 35 76 | 36975 | -0.012162 |
|
||
| 6 6 1 5 | 13 3 1 2 | 13 99 | 39575 | -0.008879 |
|
||
| 6 6 1 5 | 11 4 1 2 | 11 100 | 39687 | -0.007501 |
|
||
| 7 3 1 1 | 3 2 1 2 | 3 17 | 42985 | 0.008752 |
|
||
| 7 3 1 1 | 14 2 1 2 | 14 17 | 42996 | 0.008206 |
|
||
| 7 3 1 1 | 8 2 2 2 | 24 17 | 43006 | -0.008206 |
|
||
| 7 3 1 1 | 1 3 3 3 | 33 33 | 44839 | 0.026584 |
|
||
| 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | 0.034683 |
|
||
| 5 3 3 1 | 10 2 1 2 | 66 17 | 43048 | 0.009487 |
|
||
| 3 3 5 1 | 15 1 2 2 | 114 16 | 42982 | -0.009375 |
|
||
| 5 4 3 2 | 8 3 1 1 | 64 48 | 46580 | -0.012162 |
|
||
| 5 4 3 2 | 18 3 1 1 | 74 48 | 46590 | 0.007058 |
|
||
| 7 1 1 3 | 12 5 3 1 | 44 58 | 47700 | -0.007186 |
|
||
| 7 1 1 3 | 10 6 3 1 | 42 59 | 47812 | 0.007058 |
|
||
| 8 1 2 3 | 6 5 1 1 | 54 58 | 47710 | 0.007186 |
|
||
| 8 1 2 3 | 4 6 1 1 | 52 59 | 47822 | -0.012162 |
|
||
| 7 7 1 5 | 13 3 1 2 | 13 99 | 52343 | -0.008879 |
|
||
| 7 7 1 5 | 11 4 1 2 | 11 100 | 52455 | -0.007501 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9645
|
||
|
||
Printed all single excitations greater than 0.196965
|
||
|
||
Printed all double excitations greater than 0.006942
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.6761 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.9225 %
|
||
|
||
Double Excitation Contribution : 6.0775 %
|
||
|
||
||T1||/||T2|| : 3.9312
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 3 | 57 | | 0.954962 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 2 3 3 | 57 56 | 9407 | -0.056199 |
|
||
| 5 1 1 1 | 2 2 3 3 | 58 56 | 9408 | -0.050253 |
|
||
| 1 1 5 1 | 20 4 1 3 | 136 58 | 9826 | -0.053450 |
|
||
| 5 2 1 2 | 2 3 3 1 | 58 84 | 14168 | 0.104263 |
|
||
| 5 3 1 3 | 10 4 1 1 | 10 100 | 16840 | 0.104263 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9707
|
||
|
||
Printed all single excitations greater than 0.193827
|
||
|
||
Printed all double excitations greater than 0.049305
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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.101
|
||
Start vector guessed from diagonal
|
||
... selected element no. 85
|
||
Start vector guessed from diagonal
|
||
... selected element no. 57
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2332782368 6.3478237305
|
||
2 0.2746959665 7.4748574863
|
||
3 0.5577994652 15.1784955608
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -109.225142140276702
|
||
@@ 5 2 -109.183724410582471
|
||
@@ 5 3 -108.900620911875876
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.3478 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4588 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1767 % / 0.3644 %
|
||
|
||
||T1||/||T2|| : 13.5569
|
||
|
||
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 | | 0.682329 |
|
||
| 7 3 | 1 1 | 101 | | 0.682329 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 7 4 1 2 | 7 31 | (-) 5107 | 0.003335 |
|
||
| 5 1 1 1 | 9 4 1 2 | 9 31 | (-) 5109 | -0.003376 |
|
||
| 5 1 1 1 | 22 4 3 3 | 78 58 | (-) 9768 | -0.002960 |
|
||
| 5 1 1 1 | 23 4 3 3 | 79 58 | (-) 9769 | -0.004342 |
|
||
| 5 1 1 1 | 24 4 3 3 | 80 58 | (-) 9770 | 0.003292 |
|
||
| 5 1 1 1 | 16 6 3 3 | 72 60 | (-) 10102 | 0.003041 |
|
||
| 5 1 1 1 | 18 6 3 3 | 74 60 | (-) 10104 | -0.003417 |
|
||
| 6 1 2 1 | 9 4 1 3 | 93 58 | (-) 9783 | -0.002960 |
|
||
| 6 1 2 1 | 10 4 1 3 | 94 58 | (-) 9784 | -0.004342 |
|
||
| 6 1 2 1 | 11 4 1 3 | 95 58 | (-) 9785 | 0.003292 |
|
||
| 6 1 2 1 | 3 6 1 3 | 87 60 | (-) 10117 | 0.003041 |
|
||
| 6 1 2 1 | 5 6 1 3 | 89 60 | (-) 10119 | -0.003417 |
|
||
| 1 1 5 1 | 19 3 2 2 | 162 30 | (-) 5092 | 0.003335 |
|
||
| 1 1 5 1 | 21 3 2 2 | 164 30 | (-) 5094 | -0.003376 |
|
||
| 5 2 1 2 | 1 3 1 1 | 1 84 | (-) 14111 | 0.004644 |
|
||
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | -0.007354 |
|
||
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | 0.009427 |
|
||
| 5 2 1 2 | 16 3 1 1 | 16 84 | (-) 14126 | 0.004868 |
|
||
| 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | -0.006721 |
|
||
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | -0.003536 |
|
||
| 1 2 5 2 | 2 2 1 1 | 118 83 | (+) 14058 | -0.002963 |
|
||
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.011383 |
|
||
| 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | -0.004023 |
|
||
| 5 3 1 3 | 14 3 3 1 | 70 99 | (+) 16730 | 0.002963 |
|
||
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | -0.003536 |
|
||
| 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | -0.004023 |
|
||
| 7 3 3 3 | 16 5 1 1 | 116 101 | (+) 17116 | -0.003778 |
|
||
| 7 3 3 3 | 15 6 1 1 | 115 102 | (+) 17285 | 0.003148 |
|
||
| 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | 0.004763 |
|
||
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | 0.009427 |
|
||
| 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | 0.009808 |
|
||
| 1 3 5 3 | 7 3 1 1 | 123 99 | (-) 16783 | 0.004868 |
|
||
| 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | -0.005668 |
|
||
| 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | -0.006721 |
|
||
| 1 3 5 3 | 10 3 1 1 | 126 99 | (+) 16786 | -0.005496 |
|
||
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | 0.011383 |
|
||
| 1 3 5 3 | 22 3 1 1 | 138 99 | (-) 16798 | 0.004644 |
|
||
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | -0.007354 |
|
||
| 1 3 5 3 | 3 4 1 1 | 119 100 | (+) 16949 | 0.006951 |
|
||
| 1 3 5 3 | 5 4 1 1 | 121 100 | (+) 16951 | -0.005680 |
|
||
| 1 3 5 3 | 2 5 1 1 | 118 101 | (+) 17118 | 0.003367 |
|
||
| 5 5 1 5 | 8 3 1 2 | 8 142 | (-) 23978 | -0.003236 |
|
||
| 5 5 1 5 | 10 3 1 2 | 10 142 | (-) 23980 | 0.002999 |
|
||
| 1 5 5 5 | 20 2 2 2 | 163 141 | (-) 23963 | -0.003236 |
|
||
| 1 5 5 5 | 22 2 2 2 | 165 141 | (-) 23965 | 0.002999 |
|
||
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 30217 | -0.003729 |
|
||
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.008003 |
|
||
| 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | -0.003564 |
|
||
| 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | 0.004395 |
|
||
| 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.008003 |
|
||
| 6 2 1 1 | 10 2 3 2 | 42 17 | (-) 30256 | -0.003564 |
|
||
| 6 2 1 1 | 11 2 3 2 | 43 17 | (-) 30257 | -0.004395 |
|
||
| 6 2 1 1 | 9 3 1 3 | 9 33 | (-) 32047 | -0.004709 |
|
||
| 6 2 1 1 | 11 3 1 3 | 11 33 | (-) 32049 | -0.003123 |
|
||
| 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.003986 |
|
||
| 2 2 5 1 | 3 1 2 2 | 102 16 | (-) 30202 | 0.002950 |
|
||
| 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | 0.003849 |
|
||
| 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | -0.004709 |
|
||
| 2 2 5 1 | 5 2 2 3 | 104 32 | (-) 32028 | 0.003123 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.005021 |
|
||
| 6 1 1 2 | 16 4 3 1 | 48 49 | (+) 33910 | -0.003414 |
|
||
| 6 1 1 2 | 14 5 3 1 | 46 50 | (+) 34022 | 0.005364 |
|
||
| 5 1 2 2 | 1 5 1 1 | 49 50 | (+) 34025 | -0.003653 |
|
||
| 2 1 5 2 | 12 5 2 1 | 111 50 | (+) 34087 | -0.003917 |
|
||
| 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | 0.007455 |
|
||
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.007921 |
|
||
| 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | 0.005841 |
|
||
| 6 4 1 3 | 10 4 1 1 | 10 76 | (+) 36950 | -0.006487 |
|
||
| 6 4 1 3 | 16 4 1 1 | 16 76 | (+) 36956 | 0.003118 |
|
||
| 6 4 1 3 | 8 5 1 1 | 8 77 | (+) 37062 | -0.003873 |
|
||
| 6 4 1 3 | 14 5 1 1 | 14 77 | (+) 37068 | 0.003572 |
|
||
| 5 4 2 3 | 11 4 1 1 | 59 76 | (-) 36999 | 0.007921 |
|
||
| 5 4 2 3 | 9 5 1 1 | 57 77 | (-) 37111 | 0.005841 |
|
||
| 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | -0.003159 |
|
||
| 7 3 1 1 | 3 2 1 2 | 3 17 | (-) 42985 | -0.003729 |
|
||
| 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.008003 |
|
||
| 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 42997 | -0.003564 |
|
||
| 7 3 1 1 | 16 2 1 2 | 16 17 | (-) 42998 | -0.004395 |
|
||
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.008003 |
|
||
| 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | 0.003564 |
|
||
| 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | -0.004395 |
|
||
| 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.003986 |
|
||
| 3 3 5 1 | 3 1 2 2 | 102 16 | (-) 42970 | 0.002950 |
|
||
| 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | 0.003849 |
|
||
| 3 3 5 1 | 12 2 1 3 | 96 32 | (-) 44788 | -0.004709 |
|
||
| 3 3 5 1 | 14 2 1 3 | 98 32 | (-) 44790 | -0.003123 |
|
||
| 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | 0.004709 |
|
||
| 3 3 5 1 | 13 2 2 3 | 112 32 | (-) 44804 | -0.003123 |
|
||
| 7 4 1 2 | 1 4 1 1 | 1 49 | (-) 46631 | 0.007921 |
|
||
| 3 4 5 2 | 14 4 2 1 | 113 49 | (-) 46743 | 0.005841 |
|
||
| 7 1 1 3 | 16 4 2 1 | 32 57 | (+) 47574 | -0.003414 |
|
||
| 7 1 1 3 | 14 5 2 1 | 30 58 | (+) 47686 | 0.005364 |
|
||
| 7 1 1 3 | 1 5 3 1 | 33 58 | (+) 47689 | -0.003653 |
|
||
| 7 1 1 3 | 10 6 3 1 | 42 59 | (+) 47812 | 0.006487 |
|
||
| 7 1 1 3 | 12 6 3 1 | 44 59 | (+) 47814 | 0.003118 |
|
||
| 7 1 1 3 | 2 10 3 1 | 34 63 | (+) 48260 | 0.003873 |
|
||
| 7 1 1 3 | 4 10 3 1 | 36 63 | (+) 48262 | 0.003572 |
|
||
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.005021 |
|
||
| 3 1 5 3 | 11 5 1 1 | 95 58 | (+) 47751 | -0.003917 |
|
||
| 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | 0.007455 |
|
||
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.007921 |
|
||
| 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | -0.005841 |
|
||
| 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | -0.003159 |
|
||
| 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | -0.002963 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | -0.002963 |
|
||
| 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | -0.004763 |
|
||
| 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | -0.009808 |
|
||
| 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | 0.005668 |
|
||
| 8 2 1 3 | 5 1 3 1 | 21 40 | (+) 56755 | 0.005496 |
|
||
| 8 2 1 3 | 7 2 2 1 | 15 41 | (+) 56821 | -0.006951 |
|
||
| 8 2 1 3 | 1 2 3 1 | 17 41 | (+) 56823 | 0.005680 |
|
||
| 8 2 1 3 | 5 3 2 1 | 13 42 | (+) 56891 | 0.003778 |
|
||
| 8 2 1 3 | 7 3 2 1 | 15 42 | (+) 56893 | -0.003367 |
|
||
| 8 2 1 3 | 5 4 2 1 | 13 43 | (+) 56963 | -0.003148 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9666
|
||
|
||
|
||
Printed all single excitations greater than 0.199458
|
||
|
||
|
||
Printed all double excitations greater than 0.002943
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.4749 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4253 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1390 % / 0.4357 %
|
||
|
||
||T1||/||T2|| : 13.1526
|
||
|
||
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 | | 0.686490 |
|
||
| 7 3 | 1 1 | 101 | | -0.686490 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 7 4 1 2 | 7 31 | (-) 5107 | -0.003186 |
|
||
| 5 1 1 1 | 9 4 1 2 | 9 31 | (-) 5109 | 0.003330 |
|
||
| 5 1 1 1 | 23 4 3 3 | 79 58 | (-) 9769 | -0.004637 |
|
||
| 5 1 1 1 | 24 4 3 3 | 80 58 | (-) 9770 | 0.003222 |
|
||
| 5 1 1 1 | 16 6 3 3 | 72 60 | (-) 10102 | 0.003046 |
|
||
| 5 1 1 1 | 18 6 3 3 | 74 60 | (-) 10104 | -0.003415 |
|
||
| 6 1 2 1 | 10 4 1 3 | 94 58 | (-) 9784 | 0.004637 |
|
||
| 6 1 2 1 | 11 4 1 3 | 95 58 | (-) 9785 | -0.003222 |
|
||
| 6 1 2 1 | 3 6 1 3 | 87 60 | (-) 10117 | -0.003046 |
|
||
| 6 1 2 1 | 5 6 1 3 | 89 60 | (-) 10119 | 0.003415 |
|
||
| 1 1 5 1 | 19 3 2 2 | 162 30 | (-) 5092 | 0.003186 |
|
||
| 1 1 5 1 | 21 3 2 2 | 164 30 | (-) 5094 | -0.003330 |
|
||
| 5 2 1 2 | 1 3 1 1 | 1 84 | (-) 14111 | 0.004835 |
|
||
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | -0.007477 |
|
||
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | -0.005040 |
|
||
| 5 2 1 2 | 16 3 1 1 | 16 84 | (-) 14126 | -0.011682 |
|
||
| 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | 0.006235 |
|
||
| 5 2 1 2 | 19 3 1 1 | 19 84 | (-) 14129 | 0.006400 |
|
||
| 5 2 1 2 | 4 3 3 1 | 60 84 | (-) 14170 | -0.003583 |
|
||
| 5 2 1 2 | 12 4 1 1 | 12 85 | (-) 14292 | -0.008282 |
|
||
| 5 2 1 2 | 14 4 1 1 | 14 85 | (-) 14294 | 0.006577 |
|
||
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | -0.003396 |
|
||
| 5 2 1 2 | 9 5 1 1 | 9 86 | (-) 14459 | 0.004410 |
|
||
| 5 2 1 2 | 11 5 1 1 | 11 86 | (-) 14461 | -0.003929 |
|
||
| 5 2 1 2 | 6 6 1 1 | 6 87 | (-) 14626 | 0.003366 |
|
||
| 5 2 1 2 | 8 6 1 1 | 8 87 | (-) 14628 | -0.003878 |
|
||
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.011703 |
|
||
| 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | -0.003776 |
|
||
| 5 3 1 3 | 12 4 1 1 | 12 100 | (-) 16842 | 0.003583 |
|
||
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | 0.003396 |
|
||
| 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | 0.003776 |
|
||
| 7 3 3 3 | 16 5 1 1 | 116 101 | (-) 17116 | -0.004410 |
|
||
| 7 3 3 3 | 13 6 1 1 | 113 102 | (-) 17283 | -0.003366 |
|
||
| 7 3 3 3 | 15 6 1 1 | 115 102 | (-) 17285 | 0.003878 |
|
||
| 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | 0.008700 |
|
||
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | 0.005040 |
|
||
| 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | 0.006158 |
|
||
| 1 3 5 3 | 7 3 1 1 | 123 99 | (-) 16783 | 0.011682 |
|
||
| 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | -0.006954 |
|
||
| 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | -0.006235 |
|
||
| 1 3 5 3 | 10 3 1 1 | 126 99 | (-) 16786 | -0.006400 |
|
||
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | -0.011703 |
|
||
| 1 3 5 3 | 22 3 1 1 | 138 99 | (-) 16798 | -0.004835 |
|
||
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | 0.007477 |
|
||
| 1 3 5 3 | 3 4 1 1 | 119 100 | (-) 16949 | 0.008282 |
|
||
| 1 3 5 3 | 4 4 1 1 | 120 100 | (+) 16950 | 0.003115 |
|
||
| 1 3 5 3 | 5 4 1 1 | 121 100 | (-) 16951 | -0.006577 |
|
||
| 1 3 5 3 | 2 5 1 1 | 118 101 | (-) 17118 | 0.003929 |
|
||
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 30217 | -0.003783 |
|
||
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.007962 |
|
||
| 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | -0.003654 |
|
||
| 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | 0.004386 |
|
||
| 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.003622 |
|
||
| 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.004150 |
|
||
| 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | 0.003865 |
|
||
| 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | -0.004388 |
|
||
| 2 2 5 1 | 5 2 2 3 | 104 32 | (-) 32028 | 0.003042 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.005694 |
|
||
| 6 1 1 2 | 16 4 3 1 | 48 49 | (+) 33910 | -0.003588 |
|
||
| 6 1 1 2 | 14 5 3 1 | 46 50 | (+) 34022 | 0.005572 |
|
||
| 5 1 2 2 | 1 5 1 1 | 49 50 | (+) 34025 | -0.003682 |
|
||
| 2 1 5 2 | 14 4 2 1 | 113 49 | (-) 33975 | -0.003114 |
|
||
| 2 1 5 2 | 3 5 1 1 | 87 50 | (-) 34063 | 0.004195 |
|
||
| 2 1 5 2 | 12 5 2 1 | 111 50 | (+) 34087 | -0.004132 |
|
||
| 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | 0.008127 |
|
||
| 2 1 5 2 | 1 6 1 1 | 85 51 | (-) 34175 | 0.003115 |
|
||
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.007612 |
|
||
| 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | 0.005718 |
|
||
| 6 4 1 3 | 10 4 1 1 | 10 76 | (-) 36950 | -0.003186 |
|
||
| 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | -0.003141 |
|
||
| 7 3 1 1 | 3 2 1 2 | 3 17 | (-) 42985 | 0.003783 |
|
||
| 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | 0.003622 |
|
||
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | -0.007962 |
|
||
| 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | -0.003654 |
|
||
| 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | 0.004386 |
|
||
| 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | 0.004150 |
|
||
| 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | -0.003865 |
|
||
| 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | -0.004388 |
|
||
| 3 3 5 1 | 13 2 2 3 | 112 32 | (-) 44804 | 0.003042 |
|
||
| 5 4 3 2 | 18 3 1 1 | 74 48 | (-) 46590 | -0.003186 |
|
||
| 7 1 1 3 | 16 4 2 1 | 32 57 | (+) 47574 | 0.003588 |
|
||
| 7 1 1 3 | 14 5 2 1 | 30 58 | (+) 47686 | -0.005572 |
|
||
| 7 1 1 3 | 1 5 3 1 | 33 58 | (+) 47689 | 0.003682 |
|
||
| 7 1 1 3 | 12 5 3 1 | 44 58 | (-) 47700 | -0.004195 |
|
||
| 7 1 1 3 | 10 6 3 1 | 42 59 | (-) 47812 | 0.003115 |
|
||
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | 0.005694 |
|
||
| 3 1 5 3 | 13 4 1 1 | 97 57 | (-) 47639 | 0.003114 |
|
||
| 3 1 5 3 | 11 5 1 1 | 95 58 | (+) 47751 | 0.004132 |
|
||
| 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | -0.008127 |
|
||
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | 0.007612 |
|
||
| 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | 0.005718 |
|
||
| 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | 0.003141 |
|
||
| 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | 0.004318 |
|
||
| 7 4 2 1 | 9 8 1 3 | 33 24 | (-) 55615 | 0.003881 |
|
||
| 4 4 5 1 | 3 8 2 3 | 67 24 | (-) 55649 | 0.004046 |
|
||
| 8 3 1 2 | 7 1 2 1 | 15 25 | (+) 55669 | 0.004011 |
|
||
| 8 3 1 2 | 7 1 2 1 | 15 25 | (-) 55669 | 0.003984 |
|
||
| 8 3 1 2 | 8 1 2 1 | 16 25 | (-) 55670 | 0.003118 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | -0.004318 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 40 | (-) 56735 | -0.003881 |
|
||
| 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | 0.008700 |
|
||
| 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | 0.006158 |
|
||
| 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | -0.006954 |
|
||
| 8 2 1 3 | 4 1 3 1 | 20 40 | (-) 56754 | -0.004046 |
|
||
| 8 2 1 3 | 8 2 2 1 | 16 41 | (+) 56822 | 0.003115 |
|
||
| 6 2 3 3 | 15 1 1 1 | 55 40 | (+) 56789 | -0.004011 |
|
||
| 6 2 3 3 | 15 1 1 1 | 55 40 | (-) 56789 | -0.003984 |
|
||
| 6 2 3 3 | 16 1 1 1 | 56 40 | (-) 56790 | -0.003118 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9724
|
||
|
||
|
||
Printed all single excitations greater than 0.199424
|
||
|
||
|
||
Printed all double excitations greater than 0.003032
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.1785 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9792 %
|
||
|
||
Double Excitation Contribution (+/-): 0.7059 % / 1.3149 %
|
||
|
||
||T1||/||T2|| : 6.9632
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 3 | 57 | | 0.965364 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.051669 |
|
||
| 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.051669 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 49 | (+) 33863 | -0.038134 |
|
||
| 3 1 5 3 | 15 3 1 1 | 99 56 | (+) 47527 | -0.038134 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9696
|
||
|
||
|
||
Printed all single excitations greater than 0.197969
|
||
|
||
|
||
Printed all double excitations greater than 0.028431
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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. 34
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2954958640 8.0408514872
|
||
2 0.6367594333 17.3271055892
|
||
3 0.7493298125 20.3903014266
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -109.162924513135096
|
||
@@ 6 2 -108.821660943802186
|
||
@@ 6 3 -108.709090564665416
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.0409 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.7800 %
|
||
|
||
Double Excitation Contribution : 5.2200 %
|
||
|
||
||T1||/||T2|| : 4.2611
|
||
|
||
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 | | 0.954891 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 17 9 1 3 | 133 39 | 6593 | -0.057419 |
|
||
| 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.095779 |
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.117627 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9686
|
||
|
||
Printed all single excitations greater than 0.194710
|
||
|
||
Printed all double excitations greater than 0.045695
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.3271 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3586 %
|
||
|
||
Double Excitation Contribution : 3.6414 %
|
||
|
||
||T1||/||T2|| : 5.1441
|
||
|
||
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 | | 0.966163 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 26 22 1 1 | 26 67 | 11246 | -0.040330 |
|
||
| 7 1 3 2 | 4 11 1 1 | 104 56 | 9454 | -0.046125 |
|
||
| 7 1 3 2 | 5 11 1 1 | 105 56 | 9455 | -0.038706 |
|
||
| 6 1 1 1 | 4 18 1 3 | 4 72 | 27138 | -0.056243 |
|
||
| 6 1 1 1 | 3 18 2 3 | 19 72 | 27153 | -0.050418 |
|
||
| 5 1 2 1 | 14 18 1 3 | 62 72 | 27196 | -0.051213 |
|
||
| 2 1 5 1 | 8 17 1 3 | 92 71 | 27112 | -0.045418 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9742
|
||
|
||
Printed all single excitations greater than 0.196325
|
||
|
||
Printed all double excitations greater than 0.038165
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.3903 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.6282 %
|
||
|
||
Double Excitation Contribution : 7.3718 %
|
||
|
||
||T1||/||T2|| : 3.5447
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 2 3 | 34 | | 0.929277 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 11 22 1 1 | 11 67 | 11231 | 0.067638 |
|
||
| 5 1 1 2 | 22 22 3 1 | 78 67 | 11298 | 0.104923 |
|
||
| 6 1 2 2 | 5 11 1 1 | 89 56 | 9439 | 0.076870 |
|
||
| 1 1 5 2 | 13 11 2 1 | 156 56 | 9506 | 0.103556 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9465
|
||
|
||
Printed all single excitations greater than 0.192487
|
||
|
||
Printed all double excitations greater than 0.054302
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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. 34
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2539728116 6.9109517565
|
||
2 0.6205264341 16.8853832114
|
||
3 0.7439678334 20.2443945538
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -109.204447565473117
|
||
@@ 6 2 -108.837893942991045
|
||
@@ 6 3 -108.714452543741643
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.9110 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6474 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4097 % / 0.9429 %
|
||
|
||
||T1||/||T2|| : 8.5401
|
||
|
||
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 | | 0.971762 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.046676 |
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | 0.035496 |
|
||
| 6 1 3 3 | 1 11 1 1 | 41 64 | (+) 50635 | -0.035359 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9742
|
||
|
||
|
||
Printed all single excitations greater than 0.198643
|
||
|
||
|
||
Printed all double excitations greater than 0.023260
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.8854 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9069 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3198 % / 0.7733 %
|
||
|
||
||T1||/||T2|| : 9.5123
|
||
|
||
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 | | 0.953060 |
|
||
| 5 2 | 3 1 | 51 | | -0.247132 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 1 1 | 4 18 1 3 | 4 72 | (-) 27138 | 0.027139 |
|
||
| 6 1 1 1 | 3 18 2 3 | 19 72 | (-) 27153 | 0.023826 |
|
||
| 2 1 5 1 | 8 17 1 3 | 92 71 | (-) 27112 | 0.021603 |
|
||
| 5 3 3 2 | 13 11 1 1 | 69 35 | (+) 42023 | 0.022736 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9857
|
||
|
||
|
||
Printed all single excitations greater than 0.198904
|
||
|
||
|
||
Printed all double excitations greater than 0.020910
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.2444 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8895 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6841 % / 1.4264 %
|
||
|
||
||T1||/||T2|| : 6.8104
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 2 3 | 34 | | 0.942447 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 22 22 3 1 | 78 67 | (-) 11298 | 0.047232 |
|
||
| 1 1 5 2 | 13 11 2 1 | 156 56 | (+) 9506 | 0.041006 |
|
||
| 1 1 5 2 | 13 11 2 1 | 156 56 | (-) 9506 | 0.048181 |
|
||
| 8 1 1 3 | 1 13 2 1 | 9 66 | (+) 50747 | -0.035769 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9464
|
||
|
||
|
||
Printed all single excitations greater than 0.197878
|
||
|
||
|
||
Printed all double excitations greater than 0.029055
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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. 34
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2954958640 8.0408514872
|
||
2 0.6367594333 17.3271055892
|
||
3 0.7493298125 20.3903014266
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -109.162924513135096
|
||
@@ 7 2 -108.821660943802186
|
||
@@ 7 3 -108.709090564665274
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.0409 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.7800 %
|
||
|
||
Double Excitation Contribution : 5.2200 %
|
||
|
||
||T1||/||T2|| : 4.2611
|
||
|
||
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 | | 0.954891 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 1 | 17 9 1 3 | 133 39 | 6593 | -0.057419 |
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.117627 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.095779 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9686
|
||
|
||
Printed all single excitations greater than 0.194710
|
||
|
||
Printed all double excitations greater than 0.045695
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.3271 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3586 %
|
||
|
||
Double Excitation Contribution : 3.6414 %
|
||
|
||
||T1||/||T2|| : 5.1441
|
||
|
||
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 | | 0.966163 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 14 2 1 | 34 67 | 11254 | -0.046125 |
|
||
| 5 1 1 3 | 7 14 2 1 | 35 67 | 11255 | -0.038706 |
|
||
| 7 1 3 3 | 12 3 1 1 | 112 56 | 9462 | -0.040330 |
|
||
| 7 2 1 2 | 14 3 2 1 | 30 84 | 36512 | -0.051213 |
|
||
| 5 2 3 2 | 4 2 1 1 | 60 83 | 36428 | -0.045418 |
|
||
| 3 2 5 2 | 2 2 1 1 | 86 83 | 36454 | -0.050418 |
|
||
| 3 2 5 2 | 2 2 2 1 | 101 83 | 36469 | -0.056243 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9742
|
||
|
||
Printed all single excitations greater than 0.196325
|
||
|
||
Printed all double excitations greater than 0.038165
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.3903 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.6282 %
|
||
|
||
Double Excitation Contribution : 7.3718 %
|
||
|
||
||T1||/||T2|| : 3.5447
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 2 3 | 34 | | 0.929277 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 11 14 1 1 | 11 67 | 11231 | 0.076870 |
|
||
| 5 1 1 3 | 22 14 3 1 | 78 67 | 11298 | 0.103556 |
|
||
| 6 1 2 3 | 5 3 1 1 | 89 56 | 9439 | 0.067638 |
|
||
| 1 1 5 3 | 13 3 2 1 | 156 56 | 9506 | 0.104923 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9465
|
||
|
||
Printed all single excitations greater than 0.192487
|
||
|
||
Printed all double excitations greater than 0.054302
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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. 34
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2539728116 6.9109517565
|
||
2 0.6205264341 16.8853832114
|
||
3 0.7439678334 20.2443945538
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -109.204447565473117
|
||
@@ 7 2 -108.837893942991045
|
||
@@ 7 3 -108.714452543741515
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.9110 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6474 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4097 % / 0.9429 %
|
||
|
||
||T1||/||T2|| : 8.5401
|
||
|
||
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 | | 0.971762 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | 0.035496 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | (+) 9505 | 0.035359 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.046676 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9742
|
||
|
||
|
||
Printed all single excitations greater than 0.198643
|
||
|
||
|
||
Printed all double excitations greater than 0.023260
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.8854 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9069 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3198 % / 0.7733 %
|
||
|
||
||T1||/||T2|| : 9.5123
|
||
|
||
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 | | 0.953060 |
|
||
| 5 3 | 3 1 | 59 | | -0.247132 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 3 2 | 4 2 1 1 | 60 83 | (-) 36428 | 0.021603 |
|
||
| 3 2 5 2 | 2 2 1 1 | 86 83 | (+) 36454 | -0.022736 |
|
||
| 3 2 5 2 | 2 2 1 1 | 86 83 | (-) 36454 | 0.023826 |
|
||
| 3 2 5 2 | 2 2 2 1 | 101 83 | (-) 36469 | 0.027139 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9857
|
||
|
||
|
||
Printed all single excitations greater than 0.198904
|
||
|
||
|
||
Printed all double excitations greater than 0.020910
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.2444 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8895 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6841 % / 1.4264 %
|
||
|
||
||T1||/||T2|| : 6.8104
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 2 3 | 34 | | 0.942447 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 22 14 3 1 | 78 67 | (+) 11298 | 0.041006 |
|
||
| 5 1 1 3 | 22 14 3 1 | 78 67 | (-) 11298 | 0.048181 |
|
||
| 1 1 5 3 | 13 3 2 1 | 156 56 | (+) 9506 | 0.035769 |
|
||
| 1 1 5 3 | 13 3 2 1 | 156 56 | (-) 9506 | 0.047232 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9464
|
||
|
||
|
||
Printed all single excitations greater than 0.197878
|
||
|
||
|
||
Printed all double excitations greater than 0.029055
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.3124858846 8.5031734662
|
||
2 0.3351752980 9.1205838128
|
||
3 0.8061571713 21.9366525225
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -109.145934492510733
|
||
@@ 8 2 -109.123245079071950
|
||
@@ 8 3 -108.652263205792678
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.5032 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9257 %
|
||
|
||
Double Excitation Contribution : 2.0743 %
|
||
|
||
||T1||/||T2|| : 6.8710
|
||
|
||
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 | | -0.685135 |
|
||
| 7 2 | 1 1 | 25 | | 0.685135 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 4 2 1 | 1 5 1 2 | 85 13 | 2125 | 0.006347 |
|
||
| 6 4 2 1 | 3 5 1 2 | 87 13 | 2127 | -0.006608 |
|
||
| 6 4 2 1 | 16 5 1 2 | 100 13 | 2140 | -0.006347 |
|
||
| 7 4 3 1 | 2 5 1 2 | 102 13 | 2142 | 0.006608 |
|
||
| 7 4 3 1 | 6 8 1 3 | 106 24 | 4016 | 0.005894 |
|
||
| 1 4 5 1 | 5 8 1 3 | 121 24 | 4031 | -0.005893 |
|
||
| 5 3 1 2 | 6 1 1 1 | 6 25 | 4086 | -0.009525 |
|
||
| 5 3 1 2 | 7 1 1 1 | 7 25 | 4087 | 0.006373 |
|
||
| 5 3 1 2 | 21 1 1 1 | 21 25 | 4101 | 0.009525 |
|
||
| 5 3 1 2 | 22 1 1 1 | 22 25 | 4102 | -0.006374 |
|
||
| 5 3 1 2 | 25 12 1 1 | 25 36 | 5975 | 0.009538 |
|
||
| 5 3 1 2 | 27 12 1 1 | 27 36 | 5977 | -0.008067 |
|
||
| 5 3 1 2 | 12 12 2 1 | 40 36 | 5990 | -0.008584 |
|
||
| 5 3 1 2 | 13 12 2 1 | 41 36 | 5991 | -0.006688 |
|
||
| 5 3 1 2 | 14 12 2 1 | 42 36 | 5992 | 0.008106 |
|
||
| 7 3 3 2 | 9 11 1 1 | 109 35 | 5889 | -0.007882 |
|
||
| 1 3 5 2 | 2 1 2 1 | 145 25 | 4225 | 0.006094 |
|
||
| 1 3 5 2 | 4 1 2 1 | 147 25 | 4227 | -0.006811 |
|
||
| 1 3 5 2 | 17 1 2 1 | 160 25 | 4240 | -0.006094 |
|
||
| 1 3 5 2 | 19 1 2 1 | 162 25 | 4242 | 0.006811 |
|
||
| 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | 0.018199 |
|
||
| 1 3 5 2 | 10 11 1 1 | 126 35 | 5906 | 0.016347 |
|
||
| 1 3 5 2 | 11 11 1 1 | 127 35 | 5907 | -0.013740 |
|
||
| 1 3 5 2 | 12 11 1 1 | 128 35 | 5908 | -0.008180 |
|
||
| 1 3 5 2 | 13 11 1 1 | 129 35 | 5909 | -0.009000 |
|
||
| 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | -0.014113 |
|
||
| 1 3 5 2 | 25 11 1 1 | 141 35 | 5921 | -0.020890 |
|
||
| 1 3 5 2 | 26 11 1 1 | 142 35 | 5922 | 0.014216 |
|
||
| 1 3 5 2 | 27 11 1 1 | 143 35 | 5923 | -0.008180 |
|
||
| 1 3 5 2 | 1 11 2 1 | 144 35 | 5924 | 0.010082 |
|
||
| 1 3 5 2 | 20 11 2 1 | 163 35 | 5943 | -0.008124 |
|
||
| 1 3 5 2 | 21 11 2 1 | 164 35 | 5944 | -0.006279 |
|
||
| 5 2 1 3 | 11 3 2 1 | 39 42 | 7009 | 0.007883 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | 0.014112 |
|
||
| 5 2 1 3 | 28 3 2 1 | 56 42 | 7026 | 0.020890 |
|
||
| 5 2 1 3 | 1 3 3 1 | 57 42 | 7027 | -0.014216 |
|
||
| 5 2 1 3 | 2 3 3 1 | 58 42 | 7028 | 0.008180 |
|
||
| 5 2 1 3 | 3 3 3 1 | 59 42 | 7029 | -0.010082 |
|
||
| 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | -0.018199 |
|
||
| 5 2 1 3 | 15 3 3 1 | 71 42 | 7041 | -0.016347 |
|
||
| 5 2 1 3 | 16 3 3 1 | 72 42 | 7042 | 0.013741 |
|
||
| 5 2 1 3 | 17 3 3 1 | 73 42 | 7043 | 0.008179 |
|
||
| 5 2 1 3 | 18 3 3 1 | 74 42 | 7044 | 0.009000 |
|
||
| 6 2 2 3 | 9 3 1 1 | 93 42 | 7063 | 0.008122 |
|
||
| 6 2 2 3 | 10 3 1 1 | 94 42 | 7064 | 0.006279 |
|
||
| 1 2 5 3 | 9 3 1 1 | 125 42 | 7095 | 0.008583 |
|
||
| 1 2 5 3 | 10 3 1 1 | 126 42 | 7096 | 0.006688 |
|
||
| 1 2 5 3 | 11 3 1 1 | 127 42 | 7097 | -0.008106 |
|
||
| 1 2 5 3 | 24 3 1 1 | 140 42 | 7110 | -0.009539 |
|
||
| 1 2 5 3 | 26 3 1 1 | 142 42 | 7112 | 0.008067 |
|
||
| 6 3 1 1 | 3 2 1 2 | 3 17 | 13727 | -0.007763 |
|
||
| 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | -0.016937 |
|
||
| 6 3 1 1 | 15 2 1 2 | 15 17 | 13739 | -0.007460 |
|
||
| 6 3 1 1 | 16 2 1 2 | 16 17 | 13740 | -0.009064 |
|
||
| 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | 0.016937 |
|
||
| 6 3 1 1 | 12 2 2 2 | 28 17 | 13752 | 0.007460 |
|
||
| 6 3 1 1 | 14 2 2 2 | 30 17 | 13754 | -0.009064 |
|
||
| 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | -0.008679 |
|
||
| 5 3 2 1 | 18 2 1 2 | 66 17 | 13790 | -0.006067 |
|
||
| 2 3 5 1 | 14 1 1 2 | 98 16 | 13708 | 0.005971 |
|
||
| 2 3 5 1 | 3 1 2 2 | 102 16 | 13712 | 0.006159 |
|
||
| 2 3 5 1 | 15 1 2 2 | 114 16 | 13724 | 0.008018 |
|
||
| 2 3 5 1 | 12 2 1 3 | 96 32 | 15530 | -0.009846 |
|
||
| 2 3 5 1 | 14 2 1 3 | 98 32 | 15532 | -0.006331 |
|
||
| 2 3 5 1 | 7 2 2 3 | 106 32 | 15540 | 0.009847 |
|
||
| 2 3 5 1 | 13 2 2 3 | 112 32 | 15546 | -0.006331 |
|
||
| 5 4 2 2 | 14 4 1 1 | 62 49 | 17434 | 0.005845 |
|
||
| 5 4 2 2 | 24 4 1 1 | 72 49 | 17444 | -0.005845 |
|
||
| 5 4 2 2 | 12 5 1 1 | 60 50 | 17546 | -0.008390 |
|
||
| 5 4 2 2 | 22 5 1 1 | 70 50 | 17556 | 0.008390 |
|
||
| 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | 0.016553 |
|
||
| 5 1 2 3 | 11 23 1 1 | 59 76 | 20509 | 0.016553 |
|
||
| 5 1 2 3 | 9 24 1 1 | 57 77 | 20621 | 0.011853 |
|
||
| 2 1 5 3 | 2 2 2 1 | 101 55 | 18157 | 0.011853 |
|
||
| 6 7 1 5 | 11 4 1 2 | 11 100 | 23197 | -0.006485 |
|
||
| 7 2 1 1 | 3 2 1 2 | 3 17 | 26495 | 0.007763 |
|
||
| 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | 0.016937 |
|
||
| 7 2 1 1 | 4 2 2 2 | 20 17 | 26512 | 0.007460 |
|
||
| 7 2 1 1 | 6 2 2 2 | 22 17 | 26514 | -0.009064 |
|
||
| 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | 0.016937 |
|
||
| 7 2 1 1 | 10 2 3 2 | 42 17 | 26534 | 0.007460 |
|
||
| 7 2 1 1 | 11 2 3 2 | 43 17 | 26535 | 0.009064 |
|
||
| 7 2 1 1 | 9 3 1 3 | 9 33 | 28325 | 0.009846 |
|
||
| 7 2 1 1 | 11 3 1 3 | 11 33 | 28327 | 0.006331 |
|
||
| 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | 0.008677 |
|
||
| 5 2 3 1 | 10 2 1 2 | 66 17 | 26558 | 0.006068 |
|
||
| 3 2 5 1 | 14 1 1 2 | 98 16 | 26476 | -0.005971 |
|
||
| 3 2 5 1 | 3 1 2 2 | 102 16 | 26480 | -0.006159 |
|
||
| 3 2 5 1 | 15 1 2 2 | 114 16 | 26492 | -0.008018 |
|
||
| 3 2 5 1 | 14 2 1 3 | 98 32 | 28300 | 0.009846 |
|
||
| 3 2 5 1 | 5 2 2 3 | 104 32 | 28306 | -0.006331 |
|
||
| 7 1 1 2 | 1 4 1 1 | 1 49 | 30141 | -0.016554 |
|
||
| 7 1 1 2 | 16 12 3 1 | 48 57 | 31100 | -0.005845 |
|
||
| 7 1 1 2 | 14 13 3 1 | 46 58 | 31212 | 0.008390 |
|
||
| 5 1 3 2 | 17 12 1 1 | 73 57 | 31125 | -0.005845 |
|
||
| 5 1 3 2 | 15 13 1 1 | 71 58 | 31237 | 0.008390 |
|
||
| 3 1 5 2 | 14 4 2 1 | 113 49 | 30253 | -0.011853 |
|
||
| 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | 0.016553 |
|
||
| 3 1 5 2 | 1 18 1 1 | 85 63 | 31821 | 0.011853 |
|
||
| 7 6 1 5 | 11 4 1 2 | 11 100 | 35965 | 0.006486 |
|
||
| 8 1 1 1 | 6 3 1 3 | 6 57 | 41474 | 0.007883 |
|
||
| 8 1 1 1 | 2 4 1 3 | 2 58 | 41542 | 0.006191 |
|
||
| 8 1 1 1 | 4 4 1 3 | 4 58 | 41544 | 0.008180 |
|
||
| 8 1 1 1 | 1 6 2 3 | 9 60 | 41693 | 0.009746 |
|
||
| 8 1 1 1 | 3 6 2 3 | 11 60 | 41695 | -0.006826 |
|
||
| 8 1 1 1 | 8 6 3 3 | 24 60 | 41708 | 0.010701 |
|
||
| 7 1 2 1 | 2 6 1 3 | 26 60 | 41710 | -0.006787 |
|
||
| 6 1 3 1 | 6 4 1 3 | 46 58 | 41586 | 0.007367 |
|
||
| 6 1 3 1 | 7 4 1 3 | 47 58 | 41587 | 0.008123 |
|
||
| 6 1 3 1 | 11 4 1 3 | 51 58 | 41591 | 0.006279 |
|
||
| 6 1 3 1 | 14 5 1 3 | 54 59 | 41666 | 0.007949 |
|
||
| 6 1 3 1 | 15 5 1 3 | 55 59 | 41667 | 0.006064 |
|
||
| 6 1 3 1 | 7 8 1 3 | 47 62 | 41875 | -0.005849 |
|
||
| 4 1 5 1 | 2 3 1 3 | 58 57 | 41526 | -0.007669 |
|
||
| 4 1 5 1 | 3 3 1 3 | 59 57 | 41527 | 0.010734 |
|
||
| 4 1 5 1 | 5 3 1 3 | 61 57 | 41529 | -0.008180 |
|
||
| 4 1 5 1 | 2 5 1 3 | 58 59 | 41670 | 0.006005 |
|
||
| 4 1 5 1 | 3 6 2 3 | 67 60 | 41751 | 0.007235 |
|
||
| 8 2 1 2 | 6 13 2 1 | 14 94 | 44146 | 0.007883 |
|
||
| 8 2 1 2 | 1 14 2 1 | 9 95 | 44213 | 0.007669 |
|
||
| 8 2 1 2 | 2 14 2 1 | 10 95 | 44214 | -0.010735 |
|
||
| 8 2 1 2 | 4 14 2 1 | 12 95 | 44216 | 0.008179 |
|
||
| 6 2 3 2 | 14 14 1 1 | 54 95 | 44258 | -0.007368 |
|
||
| 6 2 3 2 | 15 14 1 1 | 55 95 | 44259 | 0.008123 |
|
||
| 4 2 5 2 | 3 13 2 1 | 67 94 | 44199 | -0.006192 |
|
||
| 4 2 5 2 | 5 13 2 1 | 69 94 | 44201 | -0.008180 |
|
||
| 4 2 5 2 | 3 14 1 1 | 59 95 | 44263 | 0.006279 |
|
||
| 4 2 5 2 | 6 15 1 1 | 62 96 | 44338 | -0.007948 |
|
||
| 4 2 5 2 | 7 15 1 1 | 63 96 | 44339 | -0.006062 |
|
||
| 4 2 5 2 | 2 15 2 1 | 66 96 | 44342 | -0.006007 |
|
||
| 8 3 1 3 | 1 1 3 1 | 17 97 | 44365 | -0.010698 |
|
||
| 8 3 1 3 | 3 1 3 1 | 19 97 | 44367 | 0.006788 |
|
||
| 8 3 1 3 | 3 2 1 1 | 3 98 | 44423 | -0.007235 |
|
||
| 7 3 2 3 | 8 1 1 1 | 32 97 | 44380 | -0.009742 |
|
||
| 7 3 2 3 | 10 1 1 1 | 34 97 | 44382 | 0.006827 |
|
||
| 7 3 2 3 | 16 3 1 1 | 40 99 | 44532 | 0.005847 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9755
|
||
|
||
Printed all single excitations greater than 0.197915
|
||
|
||
Printed all double excitations greater than 0.005761
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.1206 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5456 %
|
||
|
||
Double Excitation Contribution : 2.4544 %
|
||
|
||
||T1||/||T2|| : 6.3043
|
||
|
||
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 | | 0.686382 |
|
||
| 7 2 | 1 1 | 25 | | 0.686382 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 1 3 3 3 | 33 33 | 15581 | 0.031406 |
|
||
| 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | 0.032850 |
|
||
| 7 2 1 1 | 1 3 3 3 | 33 33 | 28349 | 0.031406 |
|
||
| 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | 0.032850 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9728
|
||
|
||
Printed all single excitations greater than 0.197530
|
||
|
||
Printed all double excitations greater than 0.031333
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.9367 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6902 %
|
||
|
||
Double Excitation Contribution : 4.3098 %
|
||
|
||
||T1||/||T2|| : 4.7120
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 2 1 | 42 | | 0.677408 |
|
||
| 7 2 | 2 1 | 26 | | 0.677495 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | 0.043062 |
|
||
| 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | 0.050681 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | 0.050686 |
|
||
| 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | 0.043056 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9627
|
||
|
||
Printed all single excitations greater than 0.195643
|
||
|
||
Printed all double excitations greater than 0.041520
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.2746950450 7.4748324099
|
||
2 0.3111305212 8.4662921524
|
||
3 0.7999734493 21.7683848871
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -109.183725332123501
|
||
@@ 8 2 -109.147289855893447
|
||
@@ 8 3 -108.658446927799545
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.4748 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4253 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1390 % / 0.4357 %
|
||
|
||
||T1||/||T2|| : 13.1526
|
||
|
||
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 | | 0.686497 |
|
||
| 7 2 | 1 1 | 25 | | 0.686484 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 4 2 1 | 1 5 1 2 | 85 13 | (-) 2125 | 0.003187 |
|
||
| 6 4 2 1 | 3 5 1 2 | 87 13 | (-) 2127 | -0.003330 |
|
||
| 6 4 2 1 | 16 5 1 2 | 100 13 | (-) 2140 | 0.003187 |
|
||
| 7 4 3 1 | 2 5 1 2 | 102 13 | (-) 2142 | -0.003330 |
|
||
| 5 3 1 2 | 6 1 1 1 | 6 25 | (-) 4086 | -0.004637 |
|
||
| 5 3 1 2 | 7 1 1 1 | 7 25 | (-) 4087 | 0.003222 |
|
||
| 5 3 1 2 | 21 1 1 1 | 21 25 | (-) 4101 | -0.004637 |
|
||
| 5 3 1 2 | 22 1 1 1 | 22 25 | (-) 4102 | 0.003222 |
|
||
| 5 3 1 2 | 25 12 1 1 | 25 36 | (-) 5975 | 0.003463 |
|
||
| 5 3 1 2 | 27 12 1 1 | 27 36 | (-) 5977 | -0.003294 |
|
||
| 5 3 1 2 | 12 12 2 1 | 40 36 | (-) 5990 | 0.004615 |
|
||
| 5 3 1 2 | 13 12 2 1 | 41 36 | (-) 5991 | 0.003063 |
|
||
| 5 3 1 2 | 14 12 2 1 | 42 36 | (-) 5992 | -0.004115 |
|
||
| 7 3 3 2 | 9 11 1 1 | 109 35 | (+) 5889 | -0.003034 |
|
||
| 1 3 5 2 | 2 1 2 1 | 145 25 | (-) 4225 | 0.003046 |
|
||
| 1 3 5 2 | 4 1 2 1 | 147 25 | (-) 4227 | -0.003415 |
|
||
| 1 3 5 2 | 17 1 2 1 | 160 25 | (-) 4240 | 0.003046 |
|
||
| 1 3 5 2 | 19 1 2 1 | 162 25 | (-) 4242 | -0.003415 |
|
||
| 1 3 5 2 | 9 11 1 1 | 125 35 | (-) 5905 | 0.007579 |
|
||
| 1 3 5 2 | 10 11 1 1 | 126 35 | (-) 5906 | 0.007581 |
|
||
| 1 3 5 2 | 11 11 1 1 | 127 35 | (-) 5907 | -0.006354 |
|
||
| 1 3 5 2 | 13 11 1 1 | 129 35 | (-) 5909 | -0.003943 |
|
||
| 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | 0.009159 |
|
||
| 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | 0.008936 |
|
||
| 1 3 5 2 | 26 11 1 1 | 142 35 | (-) 5922 | -0.007360 |
|
||
| 1 3 5 2 | 1 11 2 1 | 144 35 | (-) 5924 | -0.004834 |
|
||
| 5 2 1 3 | 11 3 2 1 | 39 42 | (+) 7009 | -0.003033 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | 0.008697 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | 0.009156 |
|
||
| 5 2 1 3 | 28 3 2 1 | 56 42 | (+) 7026 | 0.006158 |
|
||
| 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | 0.008934 |
|
||
| 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | -0.006955 |
|
||
| 5 2 1 3 | 1 3 3 1 | 57 42 | (-) 7027 | -0.007360 |
|
||
| 5 2 1 3 | 3 3 3 1 | 59 42 | (-) 7029 | -0.004833 |
|
||
| 5 2 1 3 | 14 3 3 1 | 70 42 | (-) 7040 | 0.007581 |
|
||
| 5 2 1 3 | 15 3 3 1 | 71 42 | (-) 7041 | 0.007582 |
|
||
| 5 2 1 3 | 16 3 3 1 | 72 42 | (-) 7042 | -0.006354 |
|
||
| 5 2 1 3 | 18 3 3 1 | 74 42 | (-) 7044 | -0.003943 |
|
||
| 1 2 5 3 | 9 3 1 1 | 125 42 | (-) 7095 | 0.004615 |
|
||
| 1 2 5 3 | 10 3 1 1 | 126 42 | (+) 7096 | 0.003115 |
|
||
| 1 2 5 3 | 10 3 1 1 | 126 42 | (-) 7096 | 0.003063 |
|
||
| 1 2 5 3 | 11 3 1 1 | 127 42 | (-) 7097 | -0.004114 |
|
||
| 1 2 5 3 | 24 3 1 1 | 140 42 | (-) 7110 | 0.003462 |
|
||
| 1 2 5 3 | 26 3 1 1 | 142 42 | (-) 7112 | -0.003294 |
|
||
| 6 3 1 1 | 3 2 1 2 | 3 17 | (-) 13727 | -0.003784 |
|
||
| 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.007962 |
|
||
| 6 3 1 1 | 15 2 1 2 | 15 17 | (-) 13739 | -0.003654 |
|
||
| 6 3 1 1 | 16 2 1 2 | 16 17 | (-) 13740 | -0.004386 |
|
||
| 6 3 1 1 | 8 2 2 2 | 24 17 | (-) 13748 | 0.003622 |
|
||
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.004150 |
|
||
| 2 3 5 1 | 15 1 2 2 | 114 16 | (-) 13724 | 0.003865 |
|
||
| 2 3 5 1 | 12 2 1 3 | 96 32 | (-) 15530 | -0.004387 |
|
||
| 2 3 5 1 | 14 2 1 3 | 98 32 | (-) 15532 | -0.003042 |
|
||
| 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | -0.005693 |
|
||
| 6 4 1 2 | 16 4 3 1 | 48 49 | (+) 17420 | -0.003589 |
|
||
| 6 4 1 2 | 14 5 3 1 | 46 50 | (+) 17532 | 0.005573 |
|
||
| 5 4 2 2 | 1 5 1 1 | 49 50 | (+) 17535 | -0.003682 |
|
||
| 5 4 2 2 | 22 5 1 1 | 70 50 | (-) 17556 | -0.004196 |
|
||
| 5 4 2 2 | 10 6 1 1 | 58 51 | (-) 17658 | -0.003186 |
|
||
| 2 4 5 2 | 14 4 2 1 | 113 49 | (-) 17485 | -0.003113 |
|
||
| 2 4 5 2 | 12 5 2 1 | 111 50 | (+) 17597 | -0.004132 |
|
||
| 2 4 5 2 | 12 5 2 1 | 111 50 | (-) 17597 | 0.008127 |
|
||
| 2 4 5 2 | 10 6 2 1 | 109 51 | (+) 17709 | 0.004011 |
|
||
| 6 1 1 3 | 2 23 2 1 | 18 76 | (-) 20468 | -0.003114 |
|
||
| 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.007612 |
|
||
| 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | 0.005719 |
|
||
| 6 7 1 5 | 11 4 1 2 | 11 100 | (-) 23197 | -0.003141 |
|
||
| 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 26495 | -0.003784 |
|
||
| 7 2 1 1 | 16 2 1 2 | 16 17 | (-) 26508 | -0.003622 |
|
||
| 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.007962 |
|
||
| 7 2 1 1 | 10 2 3 2 | 42 17 | (-) 26534 | -0.003654 |
|
||
| 7 2 1 1 | 11 2 3 2 | 43 17 | (-) 26535 | -0.004386 |
|
||
| 7 2 1 1 | 9 3 1 3 | 9 33 | (-) 28325 | -0.004388 |
|
||
| 7 2 1 1 | 11 3 1 3 | 11 33 | (-) 28327 | -0.003042 |
|
||
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.004149 |
|
||
| 3 2 5 1 | 15 1 2 2 | 114 16 | (-) 26492 | 0.003865 |
|
||
| 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.007612 |
|
||
| 7 1 1 2 | 16 12 2 1 | 32 57 | (+) 31084 | -0.003589 |
|
||
| 7 1 1 2 | 14 13 2 1 | 30 58 | (+) 31196 | 0.005573 |
|
||
| 7 1 1 2 | 1 13 3 1 | 33 58 | (+) 31199 | -0.003682 |
|
||
| 7 1 1 2 | 14 13 3 1 | 46 58 | (-) 31212 | 0.004196 |
|
||
| 5 1 3 2 | 10 3 1 1 | 66 48 | (-) 30092 | 0.003114 |
|
||
| 5 1 3 2 | 13 14 1 1 | 69 59 | (-) 31349 | 0.003186 |
|
||
| 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | 0.005718 |
|
||
| 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | -0.005693 |
|
||
| 3 1 5 2 | 13 12 1 1 | 97 57 | (-) 31149 | -0.003113 |
|
||
| 3 1 5 2 | 11 13 1 1 | 95 58 | (+) 31261 | -0.004133 |
|
||
| 3 1 5 2 | 11 13 1 1 | 95 58 | (-) 31261 | 0.008127 |
|
||
| 3 1 5 2 | 9 14 1 1 | 93 59 | (+) 31373 | -0.004012 |
|
||
| 7 6 1 5 | 11 4 1 2 | 11 100 | (-) 35965 | -0.003141 |
|
||
| 8 1 1 1 | 6 3 1 3 | 6 57 | (+) 41474 | -0.004318 |
|
||
| 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | -0.003882 |
|
||
| 8 1 1 1 | 4 4 1 3 | 4 58 | (-) 41544 | -0.004047 |
|
||
| 8 1 1 1 | 1 6 2 3 | 9 60 | (-) 41693 | -0.003422 |
|
||
| 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | -0.005062 |
|
||
| 7 1 2 1 | 2 6 1 3 | 26 60 | (-) 41710 | 0.003271 |
|
||
| 6 1 3 1 | 6 4 1 3 | 46 58 | (-) 41586 | -0.003582 |
|
||
| 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | -0.003984 |
|
||
| 6 1 3 1 | 11 4 1 3 | 51 58 | (-) 41591 | -0.003118 |
|
||
| 6 1 3 1 | 14 5 1 3 | 54 59 | (-) 41666 | -0.003775 |
|
||
| 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | 0.005109 |
|
||
| 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | -0.003856 |
|
||
| 4 1 5 1 | 3 6 2 3 | 67 60 | (-) 41751 | -0.003396 |
|
||
| 8 2 1 2 | 6 13 2 1 | 14 94 | (+) 44146 | 0.004318 |
|
||
| 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | 0.003882 |
|
||
| 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | 0.005107 |
|
||
| 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | -0.003856 |
|
||
| 6 2 3 2 | 14 14 1 1 | 54 95 | (-) 44258 | -0.003583 |
|
||
| 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | 0.003984 |
|
||
| 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | -0.008697 |
|
||
| 4 2 5 2 | 3 13 2 1 | 67 94 | (+) 44199 | -0.006158 |
|
||
| 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | 0.006955 |
|
||
| 4 2 5 2 | 5 13 2 1 | 69 94 | (-) 44201 | -0.004047 |
|
||
| 4 2 5 2 | 3 14 1 1 | 59 95 | (-) 44263 | 0.003118 |
|
||
| 4 2 5 2 | 6 15 1 1 | 62 96 | (-) 44338 | -0.003775 |
|
||
| 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | -0.005063 |
|
||
| 8 3 1 3 | 2 1 3 1 | 18 97 | (+) 44366 | -0.003115 |
|
||
| 8 3 1 3 | 3 1 3 1 | 19 97 | (-) 44367 | 0.003271 |
|
||
| 8 3 1 3 | 3 2 1 1 | 3 98 | (-) 44423 | -0.003396 |
|
||
| 7 3 2 3 | 8 1 1 1 | 32 97 | (-) 44380 | -0.003423 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9723
|
||
|
||
|
||
Printed all single excitations greater than 0.199424
|
||
|
||
|
||
Printed all double excitations greater than 0.003032
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.4663 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2425 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1708 % / 0.5867 %
|
||
|
||
||T1||/||T2|| : 11.4461
|
||
|
||
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 | | -0.689606 |
|
||
| 7 2 | 1 1 | 25 | | 0.689626 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 6 1 1 1 | 6 25 | (-) 4086 | -0.004791 |
|
||
| 5 3 1 2 | 21 1 1 1 | 21 25 | (-) 4101 | 0.004791 |
|
||
| 5 3 1 2 | 12 12 2 1 | 40 36 | (-) 5990 | -0.005984 |
|
||
| 5 3 1 2 | 14 12 2 1 | 42 36 | (-) 5992 | 0.004889 |
|
||
| 7 3 3 2 | 9 11 1 1 | 109 35 | (+) 5889 | 0.004554 |
|
||
| 7 3 3 2 | 9 11 1 1 | 109 35 | (-) 5889 | 0.003966 |
|
||
| 1 3 5 2 | 9 11 1 1 | 125 35 | (-) 5905 | 0.005520 |
|
||
| 1 3 5 2 | 10 11 1 1 | 126 35 | (-) 5906 | 0.009096 |
|
||
| 1 3 5 2 | 11 11 1 1 | 127 35 | (-) 5907 | -0.006162 |
|
||
| 1 3 5 2 | 13 11 1 1 | 129 35 | (-) 5909 | -0.004175 |
|
||
| 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | -0.010753 |
|
||
| 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | -0.009633 |
|
||
| 1 3 5 2 | 26 11 1 1 | 142 35 | (-) 5922 | 0.007923 |
|
||
| 1 3 5 2 | 1 11 2 1 | 144 35 | (-) 5924 | 0.005437 |
|
||
| 1 3 5 2 | 20 11 2 1 | 163 35 | (+) 5943 | 0.004239 |
|
||
| 1 3 5 2 | 20 11 2 1 | 163 35 | (-) 5943 | 0.004086 |
|
||
| 5 2 1 3 | 11 3 2 1 | 39 42 | (+) 7009 | -0.004554 |
|
||
| 5 2 1 3 | 11 3 2 1 | 39 42 | (-) 7009 | -0.003965 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | 0.008901 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | 0.010751 |
|
||
| 5 2 1 3 | 28 3 2 1 | 56 42 | (+) 7026 | 0.007393 |
|
||
| 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | 0.009632 |
|
||
| 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | -0.007512 |
|
||
| 5 2 1 3 | 1 3 3 1 | 57 42 | (-) 7027 | -0.007923 |
|
||
| 5 2 1 3 | 3 3 3 1 | 59 42 | (-) 7029 | -0.005437 |
|
||
| 5 2 1 3 | 14 3 3 1 | 70 42 | (-) 7040 | -0.005522 |
|
||
| 5 2 1 3 | 15 3 3 1 | 71 42 | (-) 7041 | -0.009097 |
|
||
| 5 2 1 3 | 16 3 3 1 | 72 42 | (-) 7042 | 0.006162 |
|
||
| 5 2 1 3 | 18 3 3 1 | 74 42 | (-) 7044 | 0.004175 |
|
||
| 6 2 2 3 | 9 3 1 1 | 93 42 | (+) 7063 | -0.004239 |
|
||
| 6 2 2 3 | 9 3 1 1 | 93 42 | (-) 7063 | -0.004086 |
|
||
| 1 2 5 3 | 9 3 1 1 | 125 42 | (-) 7095 | 0.005984 |
|
||
| 1 2 5 3 | 10 3 1 1 | 126 42 | (+) 7096 | 0.003563 |
|
||
| 1 2 5 3 | 11 3 1 1 | 127 42 | (-) 7097 | -0.004890 |
|
||
| 6 3 1 1 | 3 2 1 2 | 3 17 | (-) 13727 | 0.003906 |
|
||
| 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | 0.003817 |
|
||
| 6 3 1 1 | 8 2 2 2 | 24 17 | (-) 13748 | -0.003817 |
|
||
| 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | 0.015340 |
|
||
| 5 3 2 1 | 17 2 1 2 | 65 17 | (+) 13789 | -0.008730 |
|
||
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | 0.016378 |
|
||
| 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | 0.005074 |
|
||
| 5 3 2 1 | 15 3 1 2 | 63 18 | (-) 13901 | 0.004565 |
|
||
| 2 3 5 1 | 15 1 2 2 | 114 16 | (-) 13724 | -0.004034 |
|
||
| 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | -0.005820 |
|
||
| 6 4 1 2 | 16 4 3 1 | 48 49 | (+) 17420 | -0.003689 |
|
||
| 6 4 1 2 | 14 5 3 1 | 46 50 | (+) 17532 | 0.005667 |
|
||
| 5 4 2 2 | 1 5 1 1 | 49 50 | (+) 17535 | -0.003649 |
|
||
| 5 4 2 2 | 20 6 1 1 | 68 51 | (-) 17668 | 0.005849 |
|
||
| 2 4 5 2 | 12 5 2 1 | 111 50 | (+) 17597 | -0.004132 |
|
||
| 2 4 5 2 | 12 5 2 1 | 111 50 | (-) 17597 | 0.008339 |
|
||
| 2 4 5 2 | 10 6 2 1 | 109 51 | (+) 17709 | 0.004239 |
|
||
| 6 1 1 3 | 8 23 1 1 | 8 76 | (-) 20458 | -0.005849 |
|
||
| 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 26495 | -0.003906 |
|
||
| 7 2 1 1 | 16 2 1 2 | 16 17 | (-) 26508 | -0.003817 |
|
||
| 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.003817 |
|
||
| 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | -0.015340 |
|
||
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.016378 |
|
||
| 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | -0.005074 |
|
||
| 5 2 3 1 | 7 3 1 2 | 63 18 | (-) 26669 | -0.004565 |
|
||
| 3 2 5 1 | 15 1 2 2 | 114 16 | (-) 26492 | 0.004034 |
|
||
| 7 1 1 2 | 16 12 2 1 | 32 57 | (+) 31084 | 0.003689 |
|
||
| 7 1 1 2 | 14 13 2 1 | 30 58 | (+) 31196 | -0.005667 |
|
||
| 7 1 1 2 | 1 13 3 1 | 33 58 | (+) 31199 | 0.003649 |
|
||
| 7 1 1 2 | 12 14 3 1 | 44 59 | (-) 31324 | -0.005849 |
|
||
| 3 1 5 2 | 7 3 1 1 | 91 48 | (-) 30117 | 0.005849 |
|
||
| 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | 0.005822 |
|
||
| 3 1 5 2 | 11 13 1 1 | 95 58 | (+) 31261 | 0.004132 |
|
||
| 3 1 5 2 | 11 13 1 1 | 95 58 | (-) 31261 | -0.008339 |
|
||
| 3 1 5 2 | 9 14 1 1 | 93 59 | (+) 31373 | 0.004239 |
|
||
| 8 1 1 1 | 6 3 1 3 | 6 57 | (+) 41474 | -0.004554 |
|
||
| 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | -0.003965 |
|
||
| 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | -0.004525 |
|
||
| 8 1 1 1 | 1 6 2 3 | 9 60 | (-) 41693 | -0.003713 |
|
||
| 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | -0.006558 |
|
||
| 7 1 2 1 | 2 6 1 3 | 26 60 | (-) 41710 | 0.004239 |
|
||
| 6 1 3 1 | 6 4 1 3 | 46 58 | (-) 41586 | -0.003702 |
|
||
| 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | -0.004086 |
|
||
| 6 1 3 1 | 14 5 1 3 | 54 59 | (-) 41666 | -0.003995 |
|
||
| 6 1 3 1 | 7 8 1 3 | 47 62 | (-) 41875 | 0.003540 |
|
||
| 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | 0.005435 |
|
||
| 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | -0.003988 |
|
||
| 4 1 5 1 | 3 6 2 3 | 67 60 | (-) 41751 | -0.003635 |
|
||
| 8 2 1 2 | 6 13 2 1 | 14 94 | (+) 44146 | -0.004554 |
|
||
| 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | -0.003965 |
|
||
| 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | -0.005434 |
|
||
| 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | 0.003989 |
|
||
| 6 2 3 2 | 14 14 1 1 | 54 95 | (-) 44258 | 0.003703 |
|
||
| 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | -0.004086 |
|
||
| 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | 0.008902 |
|
||
| 4 2 5 2 | 3 13 2 1 | 67 94 | (+) 44199 | 0.007394 |
|
||
| 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | 0.004525 |
|
||
| 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | -0.007512 |
|
||
| 4 2 5 2 | 6 15 1 1 | 62 96 | (-) 44338 | 0.003994 |
|
||
| 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | 0.006555 |
|
||
| 8 3 1 3 | 2 1 3 1 | 18 97 | (+) 44366 | 0.003563 |
|
||
| 8 3 1 3 | 3 1 3 1 | 19 97 | (-) 44367 | -0.004239 |
|
||
| 8 3 1 3 | 3 2 1 1 | 3 98 | (-) 44423 | 0.003634 |
|
||
| 7 3 2 3 | 8 1 1 1 | 32 97 | (-) 44380 | 0.003710 |
|
||
| 7 3 2 3 | 16 3 1 1 | 40 99 | (-) 44532 | -0.003539 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9773
|
||
|
||
|
||
Printed all single excitations greater than 0.199241
|
||
|
||
|
||
Printed all double excitations greater than 0.003481
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.7684 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7277 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3047 % / 0.9676 %
|
||
|
||
||T1||/||T2|| : 8.8091
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 2 1 | 42 | | 0.682244 |
|
||
| 7 2 | 2 1 | 26 | | 0.682209 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 5 1 1 1 | 5 25 | (-) 4085 | -0.006674 |
|
||
| 5 3 1 2 | 20 1 1 1 | 20 25 | (-) 4100 | -0.006674 |
|
||
| 5 3 1 2 | 9 12 1 1 | 9 36 | (+) 5959 | -0.004546 |
|
||
| 5 3 1 2 | 25 12 1 1 | 25 36 | (-) 5975 | 0.006072 |
|
||
| 5 3 1 2 | 12 12 2 1 | 40 36 | (-) 5990 | 0.006258 |
|
||
| 1 3 5 2 | 9 11 1 1 | 125 35 | (-) 5905 | 0.017913 |
|
||
| 1 3 5 2 | 11 11 1 1 | 127 35 | (-) 5907 | -0.005766 |
|
||
| 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | 0.021658 |
|
||
| 1 3 5 2 | 26 11 1 1 | 142 35 | (-) 5922 | -0.007077 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | 0.004597 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | 0.021657 |
|
||
| 5 2 1 3 | 1 3 3 1 | 57 42 | (-) 7027 | -0.007077 |
|
||
| 5 2 1 3 | 14 3 3 1 | 70 42 | (-) 7040 | 0.017914 |
|
||
| 5 2 1 3 | 16 3 3 1 | 72 42 | (-) 7042 | -0.005766 |
|
||
| 7 2 3 3 | 9 3 1 1 | 109 42 | (+) 7079 | -0.004545 |
|
||
| 1 2 5 3 | 9 3 1 1 | 125 42 | (+) 7095 | 0.018961 |
|
||
| 1 2 5 3 | 9 3 1 1 | 125 42 | (-) 7095 | 0.006258 |
|
||
| 1 2 5 3 | 11 3 1 1 | 127 42 | (+) 7097 | -0.009377 |
|
||
| 1 2 5 3 | 24 3 1 1 | 140 42 | (-) 7110 | 0.006072 |
|
||
| 6 3 1 1 | 12 3 1 2 | 12 18 | (-) 13850 | -0.006515 |
|
||
| 6 3 1 1 | 6 3 2 2 | 22 18 | (-) 13860 | 0.006093 |
|
||
| 6 3 1 1 | 2 3 3 3 | 34 33 | (-) 15582 | 0.009158 |
|
||
| 6 3 1 1 | 15 4 2 3 | 31 34 | (-) 15693 | -0.008422 |
|
||
| 5 3 2 1 | 18 2 1 2 | 66 17 | (+) 13790 | -0.004828 |
|
||
| 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | 0.007317 |
|
||
| 5 3 2 1 | 15 3 1 2 | 63 18 | (+) 13901 | 0.004828 |
|
||
| 5 3 2 1 | 15 3 1 2 | 63 18 | (-) 13901 | -0.011458 |
|
||
| 2 3 5 1 | 5 2 2 3 | 104 32 | (-) 15538 | 0.006068 |
|
||
| 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | -0.007643 |
|
||
| 6 4 1 2 | 2 4 1 1 | 2 49 | (+) 17374 | 0.008962 |
|
||
| 6 4 1 2 | 15 4 3 1 | 47 49 | (+) 17419 | -0.004856 |
|
||
| 6 4 1 2 | 13 5 3 1 | 45 50 | (+) 17531 | 0.005835 |
|
||
| 2 4 5 2 | 14 4 2 1 | 113 49 | (-) 17485 | 0.005826 |
|
||
| 2 4 5 2 | 13 5 2 1 | 112 50 | (+) 17598 | -0.005138 |
|
||
| 2 4 5 2 | 13 5 2 1 | 112 50 | (-) 17598 | 0.005471 |
|
||
| 7 2 1 1 | 14 3 1 2 | 14 18 | (-) 26620 | -0.006092 |
|
||
| 7 2 1 1 | 7 3 3 2 | 39 18 | (-) 26645 | -0.006514 |
|
||
| 7 2 1 1 | 2 3 3 3 | 34 33 | (-) 28350 | 0.009158 |
|
||
| 7 2 1 1 | 15 4 2 3 | 31 34 | (-) 28461 | -0.008422 |
|
||
| 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | 0.007317 |
|
||
| 5 2 3 1 | 7 3 1 2 | 63 18 | (-) 26669 | -0.011457 |
|
||
| 3 2 5 1 | 12 2 1 3 | 96 32 | (-) 28298 | 0.006068 |
|
||
| 7 1 1 2 | 15 12 2 1 | 31 57 | (+) 31083 | -0.004856 |
|
||
| 7 1 1 2 | 16 12 3 1 | 48 57 | (+) 31100 | -0.005932 |
|
||
| 7 1 1 2 | 13 13 2 1 | 29 58 | (+) 31195 | 0.005835 |
|
||
| 8 1 2 2 | 2 11 1 1 | 50 56 | (+) 30988 | 0.006775 |
|
||
| 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | -0.007644 |
|
||
| 3 1 5 2 | 1 11 2 1 | 100 56 | (+) 31038 | 0.008962 |
|
||
| 3 1 5 2 | 13 12 1 1 | 97 57 | (-) 31149 | 0.005827 |
|
||
| 3 1 5 2 | 12 13 1 1 | 96 58 | (+) 31262 | -0.005139 |
|
||
| 3 1 5 2 | 12 13 1 1 | 96 58 | (-) 31262 | 0.005471 |
|
||
| 8 1 1 1 | 1 4 1 3 | 1 58 | (-) 41541 | -0.016723 |
|
||
| 8 1 1 1 | 3 4 1 3 | 3 58 | (-) 41543 | 0.007174 |
|
||
| 8 1 1 1 | 1 6 2 3 | 9 60 | (-) 41693 | 0.017294 |
|
||
| 8 1 1 1 | 2 6 2 3 | 10 60 | (-) 41694 | -0.005459 |
|
||
| 8 1 1 1 | 3 6 2 3 | 11 60 | (-) 41695 | -0.006668 |
|
||
| 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | 0.015741 |
|
||
| 7 1 2 1 | 7 3 1 3 | 31 57 | (+) 41499 | 0.005094 |
|
||
| 7 1 2 1 | 7 3 1 3 | 31 57 | (-) 41499 | -0.011468 |
|
||
| 7 1 2 1 | 8 3 1 3 | 32 57 | (+) 41500 | 0.007482 |
|
||
| 7 1 2 1 | 8 3 1 3 | 32 57 | (-) 41500 | -0.010701 |
|
||
| 7 1 2 1 | 11 3 1 3 | 35 57 | (+) 41503 | 0.005657 |
|
||
| 7 1 2 1 | 11 3 1 3 | 35 57 | (-) 41503 | -0.007470 |
|
||
| 7 1 2 1 | 3 5 1 3 | 27 59 | (+) 41639 | -0.004719 |
|
||
| 7 1 2 1 | 6 5 1 3 | 30 59 | (+) 41642 | 0.005557 |
|
||
| 7 1 2 1 | 2 6 1 3 | 26 60 | (-) 41710 | -0.006525 |
|
||
| 6 1 3 1 | 4 4 1 3 | 44 58 | (-) 41584 | -0.011093 |
|
||
| 6 1 3 1 | 6 4 1 3 | 46 58 | (-) 41586 | 0.006268 |
|
||
| 6 1 3 1 | 14 5 1 3 | 54 59 | (+) 41666 | -0.008600 |
|
||
| 6 1 3 1 | 14 5 1 3 | 54 59 | (-) 41666 | 0.009528 |
|
||
| 6 1 3 1 | 15 5 1 3 | 55 59 | (+) 41667 | -0.009064 |
|
||
| 6 1 3 1 | 15 5 1 3 | 55 59 | (-) 41667 | 0.011095 |
|
||
| 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | -0.014749 |
|
||
| 4 1 5 1 | 4 3 1 3 | 60 57 | (-) 41528 | 0.006037 |
|
||
| 4 1 5 1 | 2 5 1 3 | 58 59 | (+) 41670 | -0.007309 |
|
||
| 4 1 5 1 | 2 5 1 3 | 58 59 | (-) 41670 | 0.007875 |
|
||
| 4 1 5 1 | 3 6 2 3 | 67 60 | (-) 41751 | 0.011113 |
|
||
| 4 1 5 1 | 5 6 2 3 | 69 60 | (-) 41753 | -0.007872 |
|
||
| 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | -0.014749 |
|
||
| 8 2 1 2 | 3 14 2 1 | 11 95 | (-) 44215 | 0.006037 |
|
||
| 7 2 2 2 | 15 13 1 1 | 39 94 | (+) 44171 | 0.005094 |
|
||
| 7 2 2 2 | 15 13 1 1 | 39 94 | (-) 44171 | -0.011467 |
|
||
| 7 2 2 2 | 16 13 1 1 | 40 94 | (+) 44172 | 0.007484 |
|
||
| 7 2 2 2 | 16 13 1 1 | 40 94 | (-) 44172 | -0.010703 |
|
||
| 7 2 2 2 | 11 15 1 1 | 35 96 | (+) 44311 | -0.004719 |
|
||
| 7 2 2 2 | 14 15 1 1 | 38 96 | (+) 44314 | 0.005558 |
|
||
| 6 2 3 2 | 3 13 1 1 | 43 94 | (+) 44175 | 0.005657 |
|
||
| 6 2 3 2 | 3 13 1 1 | 43 94 | (-) 44175 | -0.007470 |
|
||
| 6 2 3 2 | 12 14 1 1 | 52 95 | (-) 44256 | -0.011095 |
|
||
| 6 2 3 2 | 14 14 1 1 | 54 95 | (-) 44258 | 0.006268 |
|
||
| 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | -0.004597 |
|
||
| 4 2 5 2 | 2 13 2 1 | 66 94 | (-) 44198 | -0.016723 |
|
||
| 4 2 5 2 | 4 13 2 1 | 68 94 | (-) 44200 | 0.007175 |
|
||
| 4 2 5 2 | 6 15 1 1 | 62 96 | (+) 44338 | -0.008601 |
|
||
| 4 2 5 2 | 6 15 1 1 | 62 96 | (-) 44338 | 0.009529 |
|
||
| 4 2 5 2 | 7 15 1 1 | 63 96 | (+) 44339 | -0.009064 |
|
||
| 4 2 5 2 | 7 15 1 1 | 63 96 | (-) 44339 | 0.011095 |
|
||
| 4 2 5 2 | 2 15 2 1 | 66 96 | (+) 44342 | -0.007310 |
|
||
| 4 2 5 2 | 2 15 2 1 | 66 96 | (-) 44342 | 0.007876 |
|
||
| 8 3 1 3 | 1 1 3 1 | 17 97 | (+) 44365 | -0.018963 |
|
||
| 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | 0.015742 |
|
||
| 8 3 1 3 | 3 1 3 1 | 19 97 | (+) 44367 | 0.009378 |
|
||
| 8 3 1 3 | 3 1 3 1 | 19 97 | (-) 44367 | -0.006526 |
|
||
| 8 3 1 3 | 3 2 1 1 | 3 98 | (-) 44423 | 0.011113 |
|
||
| 8 3 1 3 | 5 2 1 1 | 5 98 | (-) 44425 | -0.007872 |
|
||
| 7 3 2 3 | 8 1 1 1 | 32 97 | (-) 44380 | 0.017296 |
|
||
| 7 3 2 3 | 9 1 1 1 | 33 97 | (-) 44381 | -0.005460 |
|
||
| 7 3 2 3 | 10 1 1 1 | 34 97 | (-) 44382 | -0.006669 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9698
|
||
|
||
|
||
Printed all single excitations greater than 0.198724
|
||
|
||
|
||
Printed all double excitations greater than 0.004512
|
||
|
||
|
||
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 : -109.4584203771158997
|
||
Iter. 1: Coupled cluster CCSD energy : -109.4070632104127583
|
||
Iter. 2: Coupled cluster CCSD energy : -109.4244091130870231
|
||
Iter. 3: Coupled cluster CCSD energy : -109.4274558197452762
|
||
Iter. 4: Coupled cluster CCSD energy : -109.4287893059408674
|
||
Iter. 5: Coupled cluster CCSD energy : -109.4290081491778608
|
||
Iter. 6: Coupled cluster CCSD energy : -109.4290536662609270
|
||
Iter. 7: Coupled cluster CCSD energy : -109.4290641248953193
|
||
Iter. 8: Coupled cluster CCSD energy : -109.4290656305989557
|
||
Iter. 9: Coupled cluster CCSD energy : -109.4290655327266961
|
||
Iter. 10: Coupled cluster CCSD energy : -109.4290656509693065
|
||
Iter. 11: Coupled cluster CCSD energy : -109.4290656432889079
|
||
|
||
CCSD energy converged to within 0.10D-07 is -109.429065643289
|
||
Final 2-norm of the CC vector function: 9.11099358D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -108.9361394768
|
||
|
||
Total RSTAR energy: -109.4584203771
|
||
|
||
Total CCSD energy: -109.4290656433
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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 0.5754704929 15.6593486851
|
||
2 0.6038654499 16.4320147696
|
||
3 0.6471054830 17.6086359219
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.853595150342130
|
||
@@ 1 2 -108.825200193344088
|
||
@@ 1 3 -108.781960160302404
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.6593 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.0016 %
|
||
|
||
Double Excitation Contribution : 8.9984 %
|
||
|
||
||T1||/||T2|| : 3.1801
|
||
|
||
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 | | 0.932512 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | -0.063943 |
|
||
| 1 6 5 2 | 1 1 2 1 | 144 85 | 39550 | 0.091343 |
|
||
| 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | -0.063943 |
|
||
| 1 7 5 3 | 1 1 2 1 | 144 101 | 39566 | 0.091343 |
|
||
| 6 7 3 2 | 1 1 1 1 | 41 25 | 57659 | -0.116495 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9529
|
||
|
||
Printed all single excitations greater than 0.190789
|
||
|
||
Printed all double excitations greater than 0.059995
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.4320 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 11.6180 %
|
||
|
||
Double Excitation Contribution : 88.3820 %
|
||
|
||
||T1||/||T2|| : 0.3626
|
||
|
||
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 | | 0.179582 |
|
||
| 1 1 | 2 3 | 56 | | -0.132357 |
|
||
| 2 2 | 1 1 | 82 | | 0.165059 |
|
||
| 3 3 | 1 1 | 97 | | 0.165059 |
|
||
| 5 5 | 1 2 | 140 | | -0.089436 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | 0.344274 |
|
||
| 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | 0.344274 |
|
||
| 6 7 3 2 | 1 1 1 1 | 41 25 | 57659 | 0.693956 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9115
|
||
|
||
Printed all single excitations greater than 0.068170
|
||
|
||
Printed all double excitations greater than 0.188023
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.6086 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.7513 %
|
||
|
||
Double Excitation Contribution : 9.2487 %
|
||
|
||
||T1||/||T2|| : 3.1325
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 82 | | -0.668673 |
|
||
| 3 3 | 1 1 | 97 | | 0.668673 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | -0.133649 |
|
||
| 6 6 2 2 | 2 1 1 1 | 86 85 | 32909 | -0.103979 |
|
||
| 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | 0.133649 |
|
||
| 7 7 3 3 | 2 1 1 1 | 102 101 | 34421 | 0.103979 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9755
|
||
|
||
Printed all single excitations greater than 0.190527
|
||
|
||
Printed all double excitations greater than 0.060823
|
||
|
||
--------------------------
|
||
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 0.5428962835 14.7729593573
|
||
2 0.6375148778 17.3476622786
|
||
3 0.6682931185 18.1851808116
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.886169359757858
|
||
@@ 1 2 -108.791550765517400
|
||
@@ 1 3 -108.760772524815948
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.7730 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4000 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3666 % / 1.2334 %
|
||
|
||
||T1||/||T2|| : 7.8421
|
||
|
||
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 | | 0.960552 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 6 5 2 | 1 1 2 1 | 144 85 | (-) 39550 | -0.045031 |
|
||
| 1 7 5 3 | 1 1 2 1 | 144 101 | (-) 39566 | -0.045031 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9627
|
||
|
||
|
||
Printed all single excitations greater than 0.198394
|
||
|
||
|
||
Printed all double excitations greater than 0.025299
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.3477 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6649 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5850 % / 0.7502 %
|
||
|
||
||T1||/||T2|| : 8.5964
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 82 | | 0.673778 |
|
||
| 3 3 | 1 1 | 97 | | 0.673778 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | -0.026814 |
|
||
| 7 6 3 2 | 1 1 1 1 | 101 85 | (+) 34304 | 0.045839 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9543
|
||
|
||
|
||
Printed all single excitations greater than 0.198660
|
||
|
||
|
||
Printed all double excitations greater than 0.023110
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.1852 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2891 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2823 % / 1.4286 %
|
||
|
||
||T1||/||T2|| : 7.5795
|
||
|
||
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 | | 0.884978 |
|
||
| 5 5 | 1 2 | 140 | | 0.397575 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 6 5 2 | 2 1 2 1 | 145 85 | (-) 39694 | -0.037790 |
|
||
| 1 7 5 3 | 2 1 2 1 | 145 101 | (-) 39710 | -0.037790 |
|
||
| 5 6 2 1 | 1 1 1 3 | 49 33 | (-) 44913 | -0.028577 |
|
||
| 5 7 3 1 | 1 1 1 3 | 57 33 | (-) 51888 | -0.028577 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9725
|
||
|
||
|
||
Printed all single excitations greater than 0.198282
|
||
|
||
|
||
Printed all double excitations greater than 0.026160
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.4728121431 12.8658728862
|
||
2 0.5880985369 16.0029752412
|
||
3 0.6386425687 17.3783483100
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.956253500145877
|
||
@@ 2 2 -108.840967106376254
|
||
@@ 2 3 -108.790423074577703
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.8659 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 80.5595 %
|
||
|
||
Double Excitation Contribution : 19.4405 %
|
||
|
||
||T1||/||T2|| : 2.0357
|
||
|
||
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 | | 0.876917 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.307111 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.150272 |
|
||
| 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | 0.152304 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9535
|
||
|
||
Printed all single excitations greater than 0.179510
|
||
|
||
Printed all double excitations greater than 0.088183
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.0030 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8571 %
|
||
|
||
Double Excitation Contribution : 4.1429 %
|
||
|
||
||T1||/||T2|| : 4.8102
|
||
|
||
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 | | 0.968391 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 5 1 | 13 14 1 3 | 93 68 | 7597 | -0.064378 |
|
||
| 6 1 5 1 | 12 14 2 3 | 108 68 | 7612 | -0.044859 |
|
||
| 6 5 1 1 | 5 17 3 3 | 37 73 | 34789 | -0.042344 |
|
||
| 2 5 5 1 | 13 21 2 2 | 112 49 | 32128 | 0.042462 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9734
|
||
|
||
Printed all single excitations greater than 0.195813
|
||
|
||
Printed all double excitations greater than 0.040708
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.3783 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.5846 %
|
||
|
||
Double Excitation Contribution : 7.4154 %
|
||
|
||
||T1||/||T2|| : 3.5335
|
||
|
||
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 | | -0.947299 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 10 19 2 2 | 25 46 | 5065 | 0.060615 |
|
||
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | -0.096883 |
|
||
| 2 5 5 1 | 10 22 2 2 | 109 50 | 32239 | -0.058130 |
|
||
| 6 1 1 5 | 11 6 3 2 | 43 149 | 43459 | -0.082560 |
|
||
| 5 1 2 5 | 11 6 1 2 | 59 149 | 43475 | -0.085236 |
|
||
| 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | -0.055721 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9649
|
||
|
||
Printed all single excitations greater than 0.192442
|
||
|
||
Printed all double excitations greater than 0.054462
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.3951867963 10.7535797491
|
||
2 0.5691907058 15.4884669845
|
||
3 0.6176278105 16.8065076500
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -109.033878846980315
|
||
@@ 2 2 -108.859874937479518
|
||
@@ 2 3 -108.811437832800209
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.7536 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5841 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2299 % / 2.1859 %
|
||
|
||
||T1||/||T2|| : 6.3555
|
||
|
||
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 | | 0.961285 |
|
||
| 6 5 | 2 2 | 98 | | 0.198990 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.043876 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | -0.083386 |
|
||
| 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | -0.046199 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9873
|
||
|
||
|
||
Printed all single excitations greater than 0.197569
|
||
|
||
|
||
Printed all double excitations greater than 0.031086
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.4885 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8884 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2490 % / 0.8626 %
|
||
|
||
||T1||/||T2|| : 9.4320
|
||
|
||
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 | | 0.961862 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 5 1 | 12 14 2 3 | 108 68 | (-) 7612 | 0.022440 |
|
||
| 2 5 5 1 | 13 21 2 2 | 112 49 | (-) 32128 | 0.022976 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9624
|
||
|
||
|
||
Printed all single excitations greater than 0.198885
|
||
|
||
|
||
Printed all double excitations greater than 0.021086
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.8065 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 78.6198 %
|
||
|
||
Double Excitation Contribution (+/-): 2.8353 % / 18.5449 %
|
||
|
||
||T1||/||T2|| : 1.9176
|
||
|
||
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 | | -0.870406 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | 0.282529 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | 0.150614 |
|
||
| 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | -0.262485 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9639
|
||
|
||
|
||
Printed all single excitations greater than 0.177336
|
||
|
||
|
||
Printed all double excitations greater than 0.092478
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.4728121431 12.8658728862
|
||
2 0.5880985369 16.0029752412
|
||
3 0.6386425687 17.3783483100
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.956253500145863
|
||
@@ 3 2 -108.840967106376240
|
||
@@ 3 3 -108.790423074577603
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.8659 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 80.5595 %
|
||
|
||
Double Excitation Contribution : 19.4405 %
|
||
|
||
||T1||/||T2|| : 2.0357
|
||
|
||
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 | | 0.876917 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.150272 |
|
||
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.307111 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.152304 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9535
|
||
|
||
Printed all single excitations greater than 0.179510
|
||
|
||
Printed all double excitations greater than 0.088183
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.0030 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8571 %
|
||
|
||
Double Excitation Contribution : 4.1429 %
|
||
|
||
||T1||/||T2|| : 4.8102
|
||
|
||
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 | | 0.968391 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 5 1 | 5 26 1 3 | 85 80 | 8933 | -0.044859 |
|
||
| 7 1 5 1 | 4 26 2 3 | 100 80 | 8948 | -0.064378 |
|
||
| 3 5 5 1 | 13 21 2 2 | 112 49 | 32128 | 0.042462 |
|
||
| 7 6 1 2 | 13 1 3 1 | 45 85 | 36165 | -0.042344 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9734
|
||
|
||
Printed all single excitations greater than 0.195813
|
||
|
||
Printed all double excitations greater than 0.040708
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.3783 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.5846 %
|
||
|
||
Double Excitation Contribution : 7.4154 %
|
||
|
||
||T1||/||T2|| : 3.5335
|
||
|
||
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 | | -0.947299 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 10 19 2 2 | 25 46 | 5065 | 0.060615 |
|
||
| 7 5 1 1 | 11 23 1 2 | 11 51 | 32255 | -0.058130 |
|
||
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | -0.096883 |
|
||
| 7 1 1 5 | 11 6 3 2 | 43 149 | 43459 | -0.085236 |
|
||
| 5 1 3 5 | 3 6 1 2 | 59 149 | 43475 | -0.082560 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | -0.055721 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9649
|
||
|
||
Printed all single excitations greater than 0.192442
|
||
|
||
Printed all double excitations greater than 0.054462
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.3951867963 10.7535797491
|
||
2 0.5691907058 15.4884669845
|
||
3 0.6176278105 16.8065076500
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -109.033878846980315
|
||
@@ 3 2 -108.859874937479503
|
||
@@ 3 3 -108.811437832800166
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.7536 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5841 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2299 % / 2.1859 %
|
||
|
||
||T1||/||T2|| : 6.3555
|
||
|
||
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 | | 0.961285 |
|
||
| 7 5 | 2 2 | 98 | | 0.198990 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.083386 |
|
||
| 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.043876 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | -0.046199 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9873
|
||
|
||
|
||
Printed all single excitations greater than 0.197569
|
||
|
||
|
||
Printed all double excitations greater than 0.031086
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.4885 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8884 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2490 % / 0.8626 %
|
||
|
||
||T1||/||T2|| : 9.4320
|
||
|
||
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 | | 0.961862 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 5 1 | 5 26 1 3 | 85 80 | (-) 8933 | 0.022440 |
|
||
| 3 5 5 1 | 13 21 2 2 | 112 49 | (-) 32128 | 0.022976 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9624
|
||
|
||
|
||
Printed all single excitations greater than 0.198885
|
||
|
||
|
||
Printed all double excitations greater than 0.021086
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.8065 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 78.6198 %
|
||
|
||
Double Excitation Contribution (+/-): 2.8353 % / 18.5449 %
|
||
|
||
||T1||/||T2|| : 1.9176
|
||
|
||
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 | | -0.870406 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | 0.282529 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | -0.150614 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | -0.262485 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9639
|
||
|
||
|
||
Printed all single excitations greater than 0.177336
|
||
|
||
|
||
Printed all double excitations greater than 0.092478
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.6471055684 17.6086382455
|
||
2 0.6576468380 17.8954807832
|
||
3 0.7346408929 19.9905955928
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.781960074911169
|
||
@@ 4 2 -108.771418805291546
|
||
@@ 4 3 -108.694424750396422
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.6086 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 87.1588 %
|
||
|
||
Double Excitation Contribution : 12.8412 %
|
||
|
||
||T1||/||T2|| : 2.6053
|
||
|
||
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 | | 0.655304 |
|
||
| 3 2 | 1 1 | 25 | | 0.655304 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | 0.150951 |
|
||
| 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | 0.111026 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.150951 |
|
||
| 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | 0.111026 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9639
|
||
|
||
Printed all single excitations greater than 0.186718
|
||
|
||
Printed all double excitations greater than 0.071669
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.8955 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.0074 %
|
||
|
||
Double Excitation Contribution : 7.9926 %
|
||
|
||
||T1||/||T2|| : 3.3929
|
||
|
||
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 | | 0.674103 |
|
||
| 3 2 | 1 1 | 25 | | -0.674103 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | -0.091125 |
|
||
| 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | -0.091125 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.091125 |
|
||
| 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | 0.091125 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9706
|
||
|
||
Printed all single excitations greater than 0.191841
|
||
|
||
Printed all double excitations greater than 0.056542
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.9906 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.6616 %
|
||
|
||
Double Excitation Contribution : 98.3384 %
|
||
|
||
||T1||/||T2|| : 0.1300
|
||
|
||
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 | | -0.039268 |
|
||
| 3 2 | 1 1 | 25 | | -0.039268 |
|
||
| 4 1 | 1 3 | 17 | | 0.109695 |
|
||
| 8 5 | 1 2 | 63 | | -0.026004 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 2 2 | 97 97 | 10849 | 0.296416 |
|
||
| 7 6 1 1 | 1 1 3 3 | 33 33 | 27915 | -0.893943 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9502
|
||
|
||
Printed all single excitations greater than 0.025780
|
||
|
||
Printed all double excitations greater than 0.198331
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.6040986564 16.4383606404
|
||
2 0.6479814496 17.6324721856
|
||
3 0.6494776723 17.6731864771
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.824966986876674
|
||
@@ 4 2 -108.781084193702412
|
||
@@ 4 3 -108.779587970974859
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.4384 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 8.9531 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1095 % / 90.9374 %
|
||
|
||
||T1||/||T2|| : 0.3136
|
||
|
||
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 | | -0.208099 |
|
||
| 3 2 | 1 1 | 25 | | -0.208099 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | 0.467721 |
|
||
| 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | -0.431857 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | 0.467721 |
|
||
| 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | -0.431857 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9472
|
||
|
||
|
||
Printed all single excitations greater than 0.059844
|
||
|
||
|
||
Printed all double excitations greater than 0.190837
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.6325 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 84.7851 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2711 % / 14.9438 %
|
||
|
||
||T1||/||T2|| : 2.3606
|
||
|
||
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 | | 0.646156 |
|
||
| 3 2 | 1 1 | 25 | | -0.646156 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | 0.220979 |
|
||
| 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | -0.115555 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.220979 |
|
||
| 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | 0.115555 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9795
|
||
|
||
|
||
Printed all single excitations greater than 0.184158
|
||
|
||
|
||
Printed all double excitations greater than 0.078013
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.6732 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5449 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2205 % / 2.2346 %
|
||
|
||
||T1||/||T2|| : 6.3033
|
||
|
||
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 | | 0.693738 |
|
||
| 3 2 | 1 1 | 25 | | 0.693738 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | -0.076649 |
|
||
| 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | -0.076649 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9871
|
||
|
||
|
||
Printed all single excitations greater than 0.197530
|
||
|
||
|
||
Printed all double excitations greater than 0.031337
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.3108717523 8.4592506912
|
||
2 0.5068836108 13.7930046820
|
||
3 0.5891757128 16.0322866885
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -109.118193891013590
|
||
@@ 5 2 -108.922182032534266
|
||
@@ 5 3 -108.839889930478918
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.4593 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2163 %
|
||
|
||
Double Excitation Contribution : 3.7837 %
|
||
|
||
||T1||/||T2|| : 5.0427
|
||
|
||
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 | | -0.680664 |
|
||
| 7 3 | 1 1 | 101 | | 0.680664 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 1 3 1 1 | 1 84 | 14111 | -0.039757 |
|
||
| 1 3 5 3 | 22 3 1 1 | 138 99 | 16798 | 0.039757 |
|
||
| 6 2 1 1 | 1 3 3 3 | 33 33 | 32071 | -0.052755 |
|
||
| 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | -0.044515 |
|
||
| 7 3 1 1 | 1 3 3 3 | 33 33 | 44839 | 0.052755 |
|
||
| 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | 0.044515 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9692
|
||
|
||
Printed all single excitations greater than 0.196180
|
||
|
||
Printed all double excitations greater than 0.038904
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.7930 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3559 %
|
||
|
||
Double Excitation Contribution : 3.6441 %
|
||
|
||
||T1||/||T2|| : 5.1422
|
||
|
||
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 | | 0.207293 |
|
||
| 5 1 | 3 3 | 59 | | 0.253099 |
|
||
| 6 2 | 1 1 | 85 | | 0.629681 |
|
||
| 7 3 | 1 1 | 101 | | 0.629681 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | 0.046569 |
|
||
| 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | 0.046569 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9510
|
||
|
||
Printed all single excitations greater than 0.196322
|
||
|
||
Printed all double excitations greater than 0.038179
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.0323 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.1947 %
|
||
|
||
Double Excitation Contribution : 5.8053 %
|
||
|
||
||T1||/||T2|| : 4.0281
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 3 | 57 | | 0.949062 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 2 3 3 | 57 56 | 9407 | -0.065030 |
|
||
| 5 1 1 1 | 2 2 3 3 | 58 56 | 9408 | -0.049197 |
|
||
| 5 2 1 2 | 2 3 3 1 | 58 84 | 14168 | 0.083669 |
|
||
| 5 3 1 3 | 10 4 1 1 | 10 100 | 16840 | 0.083669 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9599
|
||
|
||
Printed all single excitations greater than 0.194108
|
||
|
||
Printed all double excitations greater than 0.048189
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.2022321837 5.5030176508
|
||
2 0.2503979696 6.8136753562
|
||
3 0.5663912106 15.4122888458
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -109.226833459568766
|
||
@@ 5 2 -109.178667673688679
|
||
@@ 5 3 -108.862674432651403
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.5030 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4084 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1635 % / 0.4281 %
|
||
|
||
||T1||/||T2|| : 12.9633
|
||
|
||
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 | | 0.681533 |
|
||
| 7 3 | 1 1 | 101 | | 0.681533 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 7 4 1 2 | 7 31 | (-) 5107 | 0.003443 |
|
||
| 5 1 1 1 | 9 4 1 2 | 9 31 | (-) 5109 | -0.003560 |
|
||
| 5 1 1 1 | 23 4 3 3 | 79 58 | (-) 9769 | -0.004379 |
|
||
| 5 1 1 1 | 18 6 3 3 | 74 60 | (-) 10104 | -0.003437 |
|
||
| 6 1 2 1 | 10 4 1 3 | 94 58 | (-) 9784 | -0.004379 |
|
||
| 6 1 2 1 | 5 6 1 3 | 89 60 | (-) 10119 | -0.003437 |
|
||
| 1 1 5 1 | 19 3 2 2 | 162 30 | (-) 5092 | 0.003443 |
|
||
| 1 1 5 1 | 21 3 2 2 | 164 30 | (-) 5094 | -0.003560 |
|
||
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | -0.004573 |
|
||
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | 0.006013 |
|
||
| 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | -0.003941 |
|
||
| 5 2 1 2 | 4 3 3 1 | 60 84 | (-) 14170 | -0.003218 |
|
||
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | -0.004053 |
|
||
| 1 2 5 2 | 2 2 1 1 | 118 83 | (+) 14058 | -0.003230 |
|
||
| 1 2 5 2 | 27 2 1 1 | 143 83 | (-) 14083 | -0.003131 |
|
||
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.008701 |
|
||
| 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | -0.004617 |
|
||
| 5 3 1 3 | 14 3 3 1 | 70 99 | (+) 16730 | 0.003230 |
|
||
| 5 3 1 3 | 12 4 1 1 | 12 100 | (-) 16842 | -0.003218 |
|
||
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | -0.004053 |
|
||
| 6 3 2 3 | 11 3 1 1 | 95 99 | (-) 16755 | -0.003131 |
|
||
| 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | -0.004617 |
|
||
| 7 3 3 3 | 16 5 1 1 | 116 101 | (+) 17116 | -0.003717 |
|
||
| 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | 0.004441 |
|
||
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | 0.006013 |
|
||
| 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | 0.009677 |
|
||
| 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | -0.005433 |
|
||
| 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | -0.003941 |
|
||
| 1 3 5 3 | 10 3 1 1 | 126 99 | (+) 16786 | -0.005149 |
|
||
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | 0.008701 |
|
||
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | -0.004573 |
|
||
| 1 3 5 3 | 3 4 1 1 | 119 100 | (+) 16949 | 0.006456 |
|
||
| 1 3 5 3 | 5 4 1 1 | 121 100 | (+) 16951 | -0.005289 |
|
||
| 1 3 5 3 | 2 5 1 1 | 118 101 | (+) 17118 | 0.003188 |
|
||
| 5 5 1 5 | 8 3 1 2 | 8 142 | (-) 23978 | -0.003092 |
|
||
| 5 5 1 5 | 10 3 1 2 | 10 142 | (-) 23980 | 0.003139 |
|
||
| 1 5 5 5 | 20 2 2 2 | 163 141 | (-) 23963 | -0.003092 |
|
||
| 1 5 5 5 | 22 2 2 2 | 165 141 | (-) 23965 | 0.003139 |
|
||
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 30217 | -0.004212 |
|
||
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.009403 |
|
||
| 6 2 1 1 | 2 2 2 2 | 18 17 | (-) 30232 | 0.003359 |
|
||
| 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | -0.004044 |
|
||
| 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | 0.004964 |
|
||
| 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.009403 |
|
||
| 6 2 1 1 | 10 2 3 2 | 42 17 | (-) 30256 | -0.004044 |
|
||
| 6 2 1 1 | 11 2 3 2 | 43 17 | (-) 30257 | -0.004964 |
|
||
| 6 2 1 1 | 9 3 1 3 | 9 33 | (-) 32047 | -0.006529 |
|
||
| 6 2 1 1 | 11 3 1 3 | 11 33 | (-) 32049 | -0.003986 |
|
||
| 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.004639 |
|
||
| 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | -0.003435 |
|
||
| 8 2 3 1 | 6 2 1 3 | 82 32 | (-) 32006 | 0.004048 |
|
||
| 2 2 5 1 | 3 1 2 2 | 102 16 | (-) 30202 | 0.003298 |
|
||
| 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | 0.004423 |
|
||
| 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.003540 |
|
||
| 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | 0.003887 |
|
||
| 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | -0.006529 |
|
||
| 2 2 5 1 | 1 2 2 3 | 100 32 | (-) 32024 | 0.003500 |
|
||
| 2 2 5 1 | 5 2 2 3 | 104 32 | (-) 32028 | 0.003986 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.008389 |
|
||
| 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | -0.003508 |
|
||
| 6 1 1 2 | 16 4 3 1 | 48 49 | (+) 33910 | -0.003244 |
|
||
| 6 1 1 2 | 14 5 3 1 | 46 50 | (+) 34022 | 0.005063 |
|
||
| 5 1 2 2 | 1 5 1 1 | 49 50 | (+) 34025 | -0.003425 |
|
||
| 2 1 5 2 | 14 4 2 1 | 113 49 | (-) 33975 | -0.003207 |
|
||
| 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | 0.010238 |
|
||
| 2 1 5 2 | 13 5 2 1 | 112 50 | (-) 34088 | 0.003477 |
|
||
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.009796 |
|
||
| 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | 0.006745 |
|
||
| 6 4 1 3 | 10 4 1 1 | 10 76 | (+) 36950 | -0.006407 |
|
||
| 6 4 1 3 | 8 5 1 1 | 8 77 | (+) 37062 | -0.003765 |
|
||
| 6 4 1 3 | 14 5 1 1 | 14 77 | (+) 37068 | 0.003247 |
|
||
| 5 4 2 3 | 11 4 1 1 | 59 76 | (-) 36999 | 0.009796 |
|
||
| 5 4 2 3 | 9 5 1 1 | 57 77 | (-) 37111 | 0.006745 |
|
||
| 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | -0.003973 |
|
||
| 7 3 1 1 | 3 2 1 2 | 3 17 | (-) 42985 | -0.004212 |
|
||
| 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.009403 |
|
||
| 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 42997 | -0.004044 |
|
||
| 7 3 1 1 | 16 2 1 2 | 16 17 | (-) 42998 | -0.004964 |
|
||
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.009403 |
|
||
| 7 3 1 1 | 10 2 2 2 | 26 17 | (-) 43008 | 0.003359 |
|
||
| 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | 0.004044 |
|
||
| 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | -0.004964 |
|
||
| 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.004639 |
|
||
| 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | -0.003435 |
|
||
| 5 3 3 1 | 26 2 1 3 | 82 32 | (-) 44774 | 0.004048 |
|
||
| 3 3 5 1 | 3 1 2 2 | 102 16 | (-) 42970 | 0.003298 |
|
||
| 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | 0.004423 |
|
||
| 3 3 5 1 | 12 2 1 3 | 96 32 | (-) 44788 | -0.006529 |
|
||
| 3 3 5 1 | 14 2 1 3 | 98 32 | (-) 44790 | -0.003986 |
|
||
| 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.003540 |
|
||
| 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | 0.003887 |
|
||
| 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | 0.006529 |
|
||
| 3 3 5 1 | 9 2 2 3 | 108 32 | (-) 44800 | 0.003500 |
|
||
| 3 3 5 1 | 13 2 2 3 | 112 32 | (-) 44804 | -0.003986 |
|
||
| 7 4 1 2 | 1 4 1 1 | 1 49 | (-) 46631 | 0.009796 |
|
||
| 3 4 5 2 | 14 4 2 1 | 113 49 | (-) 46743 | 0.006745 |
|
||
| 7 1 1 3 | 16 4 2 1 | 32 57 | (+) 47574 | -0.003244 |
|
||
| 7 1 1 3 | 14 5 2 1 | 30 58 | (+) 47686 | 0.005063 |
|
||
| 7 1 1 3 | 1 5 3 1 | 33 58 | (+) 47689 | -0.003425 |
|
||
| 7 1 1 3 | 10 6 3 1 | 42 59 | (+) 47812 | 0.006407 |
|
||
| 7 1 1 3 | 2 10 3 1 | 34 63 | (+) 48260 | 0.003765 |
|
||
| 7 1 1 3 | 4 10 3 1 | 36 63 | (+) 48262 | 0.003247 |
|
||
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.008389 |
|
||
| 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | -0.003508 |
|
||
| 3 1 5 3 | 13 4 1 1 | 97 57 | (-) 47639 | -0.003207 |
|
||
| 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | 0.010238 |
|
||
| 3 1 5 3 | 12 5 1 1 | 96 58 | (-) 47752 | 0.003477 |
|
||
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.009796 |
|
||
| 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | -0.006745 |
|
||
| 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | -0.003973 |
|
||
| 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | -0.003230 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | -0.003230 |
|
||
| 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | -0.004441 |
|
||
| 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | -0.009677 |
|
||
| 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | 0.005433 |
|
||
| 8 2 1 3 | 5 1 3 1 | 21 40 | (+) 56755 | 0.005149 |
|
||
| 8 2 1 3 | 7 2 2 1 | 15 41 | (+) 56821 | -0.006456 |
|
||
| 8 2 1 3 | 1 2 3 1 | 17 41 | (+) 56823 | 0.005289 |
|
||
| 8 2 1 3 | 5 3 2 1 | 13 42 | (+) 56891 | 0.003717 |
|
||
| 8 2 1 3 | 7 3 2 1 | 15 42 | (+) 56893 | -0.003188 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9656
|
||
|
||
|
||
Printed all single excitations greater than 0.199408
|
||
|
||
|
||
Printed all double excitations greater than 0.003077
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.8137 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3469 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1002 % / 0.5529 %
|
||
|
||
||T1||/||T2|| : 12.3332
|
||
|
||
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 | | 0.685613 |
|
||
| 7 3 | 1 1 | 101 | | -0.685613 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 7 4 1 2 | 7 31 | (-) 5107 | -0.003522 |
|
||
| 5 1 1 1 | 9 4 1 2 | 9 31 | (-) 5109 | 0.003575 |
|
||
| 5 1 1 1 | 23 4 3 3 | 79 58 | (-) 9769 | -0.004459 |
|
||
| 5 1 1 1 | 18 6 3 3 | 74 60 | (-) 10104 | -0.003446 |
|
||
| 6 1 2 1 | 10 4 1 3 | 94 58 | (-) 9784 | 0.004459 |
|
||
| 6 1 2 1 | 5 6 1 3 | 89 60 | (-) 10119 | 0.003446 |
|
||
| 1 1 5 1 | 19 3 2 2 | 162 30 | (-) 5092 | 0.003522 |
|
||
| 1 1 5 1 | 21 3 2 2 | 164 30 | (-) 5094 | -0.003575 |
|
||
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | -0.004220 |
|
||
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | -0.007995 |
|
||
| 5 2 1 2 | 16 3 1 1 | 16 84 | (-) 14126 | -0.013133 |
|
||
| 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | 0.007909 |
|
||
| 5 2 1 2 | 19 3 1 1 | 19 84 | (-) 14129 | 0.006977 |
|
||
| 5 2 1 2 | 4 3 3 1 | 60 84 | (-) 14170 | -0.003906 |
|
||
| 5 2 1 2 | 12 4 1 1 | 12 85 | (-) 14292 | -0.009095 |
|
||
| 5 2 1 2 | 13 4 1 1 | 13 85 | (-) 14293 | -0.003269 |
|
||
| 5 2 1 2 | 14 4 1 1 | 14 85 | (-) 14294 | 0.006936 |
|
||
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | -0.003850 |
|
||
| 5 2 1 2 | 9 5 1 1 | 9 86 | (-) 14459 | 0.004912 |
|
||
| 5 2 1 2 | 11 5 1 1 | 11 86 | (-) 14461 | -0.004031 |
|
||
| 5 2 1 2 | 6 6 1 1 | 6 87 | (-) 14626 | 0.003511 |
|
||
| 5 2 1 2 | 8 6 1 1 | 8 87 | (-) 14628 | -0.003823 |
|
||
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.008447 |
|
||
| 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | -0.004470 |
|
||
| 5 3 1 3 | 12 4 1 1 | 12 100 | (-) 16842 | 0.003906 |
|
||
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | 0.003850 |
|
||
| 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | 0.004470 |
|
||
| 7 3 3 3 | 16 5 1 1 | 116 101 | (-) 17116 | -0.004912 |
|
||
| 7 3 3 3 | 13 6 1 1 | 113 102 | (-) 17283 | -0.003511 |
|
||
| 7 3 3 3 | 15 6 1 1 | 115 102 | (-) 17285 | 0.003823 |
|
||
| 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | 0.003548 |
|
||
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | 0.007995 |
|
||
| 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | 0.003645 |
|
||
| 1 3 5 3 | 7 3 1 1 | 123 99 | (-) 16783 | 0.013133 |
|
||
| 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | -0.003678 |
|
||
| 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | -0.007909 |
|
||
| 1 3 5 3 | 10 3 1 1 | 126 99 | (-) 16786 | -0.006977 |
|
||
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | -0.008447 |
|
||
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | 0.004220 |
|
||
| 1 3 5 3 | 3 4 1 1 | 119 100 | (-) 16949 | 0.009095 |
|
||
| 1 3 5 3 | 4 4 1 1 | 120 100 | (-) 16950 | 0.003269 |
|
||
| 1 3 5 3 | 5 4 1 1 | 121 100 | (-) 16951 | -0.006936 |
|
||
| 1 3 5 3 | 2 5 1 1 | 118 101 | (-) 17118 | 0.004031 |
|
||
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 30217 | -0.004325 |
|
||
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.009620 |
|
||
| 6 2 1 1 | 2 2 2 2 | 18 17 | (-) 30232 | 0.003420 |
|
||
| 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | -0.004322 |
|
||
| 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | 0.005003 |
|
||
| 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.003992 |
|
||
| 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.004455 |
|
||
| 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | -0.003592 |
|
||
| 8 2 3 1 | 6 2 1 3 | 82 32 | (-) 32006 | 0.004157 |
|
||
| 2 2 5 1 | 3 1 2 2 | 102 16 | (-) 30202 | 0.003424 |
|
||
| 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | 0.004346 |
|
||
| 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.003954 |
|
||
| 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | 0.003850 |
|
||
| 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | -0.006345 |
|
||
| 2 2 5 1 | 1 2 2 3 | 100 32 | (-) 32024 | 0.003528 |
|
||
| 2 2 5 1 | 5 2 2 3 | 104 32 | (-) 32028 | 0.003928 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.008776 |
|
||
| 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | -0.003561 |
|
||
| 6 1 1 2 | 16 4 3 1 | 48 49 | (+) 33910 | -0.003255 |
|
||
| 6 1 1 2 | 14 5 3 1 | 46 50 | (+) 34022 | 0.005028 |
|
||
| 5 1 2 2 | 1 5 1 1 | 49 50 | (+) 34025 | -0.003322 |
|
||
| 2 1 5 2 | 5 4 1 1 | 89 49 | (-) 33951 | -0.003288 |
|
||
| 2 1 5 2 | 14 4 2 1 | 113 49 | (-) 33975 | -0.003369 |
|
||
| 2 1 5 2 | 3 5 1 1 | 87 50 | (-) 34063 | 0.005043 |
|
||
| 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | 0.010620 |
|
||
| 2 1 5 2 | 13 5 2 1 | 112 50 | (-) 34088 | 0.003507 |
|
||
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.009677 |
|
||
| 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | 0.006682 |
|
||
| 6 4 1 3 | 10 4 1 1 | 10 76 | (-) 36950 | -0.003325 |
|
||
| 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | -0.003956 |
|
||
| 7 3 1 1 | 3 2 1 2 | 3 17 | (-) 42985 | 0.004325 |
|
||
| 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | 0.003992 |
|
||
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | -0.009620 |
|
||
| 7 3 1 1 | 10 2 2 2 | 26 17 | (-) 43008 | -0.003420 |
|
||
| 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | -0.004322 |
|
||
| 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | 0.005003 |
|
||
| 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | 0.004455 |
|
||
| 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | 0.003592 |
|
||
| 5 3 3 1 | 26 2 1 3 | 82 32 | (-) 44774 | -0.004157 |
|
||
| 3 3 5 1 | 3 1 2 2 | 102 16 | (-) 42970 | -0.003424 |
|
||
| 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | -0.004346 |
|
||
| 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | -0.003954 |
|
||
| 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | -0.003850 |
|
||
| 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | -0.006345 |
|
||
| 3 3 5 1 | 9 2 2 3 | 108 32 | (-) 44800 | -0.003528 |
|
||
| 3 3 5 1 | 13 2 2 3 | 112 32 | (-) 44804 | 0.003928 |
|
||
| 5 4 3 2 | 18 3 1 1 | 74 48 | (-) 46590 | -0.003325 |
|
||
| 7 1 1 3 | 16 4 2 1 | 32 57 | (+) 47574 | 0.003255 |
|
||
| 7 1 1 3 | 14 4 3 1 | 46 57 | (-) 47588 | 0.003288 |
|
||
| 7 1 1 3 | 14 5 2 1 | 30 58 | (+) 47686 | -0.005028 |
|
||
| 7 1 1 3 | 1 5 3 1 | 33 58 | (+) 47689 | 0.003322 |
|
||
| 7 1 1 3 | 12 5 3 1 | 44 58 | (-) 47700 | -0.005043 |
|
||
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | 0.008776 |
|
||
| 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | 0.003561 |
|
||
| 3 1 5 3 | 13 4 1 1 | 97 57 | (-) 47639 | 0.003369 |
|
||
| 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | -0.010620 |
|
||
| 3 1 5 3 | 12 5 1 1 | 96 58 | (-) 47752 | -0.003507 |
|
||
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | 0.009677 |
|
||
| 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | 0.006682 |
|
||
| 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | 0.003956 |
|
||
| 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | 0.004459 |
|
||
| 7 4 2 1 | 9 8 1 3 | 33 24 | (-) 55615 | 0.005123 |
|
||
| 6 4 3 1 | 1 8 1 3 | 41 24 | (-) 55623 | 0.003609 |
|
||
| 4 4 5 1 | 8 8 1 3 | 64 24 | (-) 55646 | -0.005398 |
|
||
| 4 4 5 1 | 3 8 2 3 | 67 24 | (-) 55649 | 0.005660 |
|
||
| 8 3 1 2 | 7 1 2 1 | 15 25 | (+) 55669 | 0.004090 |
|
||
| 8 3 1 2 | 7 1 2 1 | 15 25 | (-) 55669 | 0.005761 |
|
||
| 8 3 1 2 | 8 1 2 1 | 16 25 | (-) 55670 | 0.004165 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | -0.004459 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 40 | (-) 56735 | -0.005123 |
|
||
| 8 2 1 3 | 1 1 2 1 | 9 40 | (-) 56743 | -0.003609 |
|
||
| 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | 0.003548 |
|
||
| 8 2 1 3 | 1 1 3 1 | 17 40 | (-) 56751 | 0.005398 |
|
||
| 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | 0.003645 |
|
||
| 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | -0.003678 |
|
||
| 8 2 1 3 | 4 1 3 1 | 20 40 | (-) 56754 | -0.005660 |
|
||
| 6 2 3 3 | 15 1 1 1 | 55 40 | (+) 56789 | -0.004090 |
|
||
| 6 2 3 3 | 15 1 1 1 | 55 40 | (-) 56789 | -0.005761 |
|
||
| 6 2 3 3 | 16 1 1 1 | 56 40 | (-) 56790 | -0.004165 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9715
|
||
|
||
|
||
Printed all single excitations greater than 0.199346
|
||
|
||
|
||
Printed all double excitations greater than 0.003233
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.4123 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2710 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3348 % / 1.3942 %
|
||
|
||
||T1||/||T2|| : 7.5391
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 3 | 57 | | 0.952048 |
|
||
| 5 1 | 3 3 | 59 | | -0.198649 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.042040 |
|
||
| 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.042040 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9744
|
||
|
||
|
||
Printed all single excitations greater than 0.198264
|
||
|
||
|
||
Printed all double excitations greater than 0.026298
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.2924776656 7.9587221311
|
||
2 0.6218957404 16.9226439300
|
||
3 0.7575506402 20.6140015283
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -109.136587977703968
|
||
@@ 6 2 -108.807169902908797
|
||
@@ 6 3 -108.671515003113328
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.9587 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.2225 %
|
||
|
||
Double Excitation Contribution : 5.7775 %
|
||
|
||
||T1||/||T2|| : 4.0384
|
||
|
||
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 | | 0.951035 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 17 9 1 3 | 133 39 | 6593 | -0.051494 |
|
||
| 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.084334 |
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.136028 |
|
||
| 6 1 3 3 | 1 11 1 1 | 41 64 | 50635 | 0.049671 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9671
|
||
|
||
Printed all single excitations greater than 0.194137
|
||
|
||
Printed all double excitations greater than 0.048073
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.9226 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3158 %
|
||
|
||
Double Excitation Contribution : 4.6842 %
|
||
|
||
||T1||/||T2|| : 4.5109
|
||
|
||
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 | | 0.957060 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 3 2 | 4 11 1 1 | 104 56 | 9454 | -0.055214 |
|
||
| 6 1 1 1 | 4 18 1 3 | 4 72 | 27138 | -0.045522 |
|
||
| 5 1 2 1 | 14 18 1 3 | 62 72 | 27196 | -0.057373 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9614
|
||
|
||
Printed all single excitations greater than 0.195260
|
||
|
||
Printed all double excitations greater than 0.043286
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.6140 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.1543 %
|
||
|
||
Double Excitation Contribution : 7.8457 %
|
||
|
||
||T1||/||T2|| : 3.4272
|
||
|
||
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 | | -0.266495 |
|
||
| 6 1 | 2 3 | 34 | | 0.892838 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 22 22 3 1 | 78 67 | 11298 | 0.069652 |
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | -0.119462 |
|
||
| 6 1 1 1 | 9 21 3 2 | 41 48 | 24439 | 0.085719 |
|
||
| 6 1 3 3 | 1 11 1 1 | 41 64 | 50635 | -0.067985 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9483
|
||
|
||
Printed all single excitations greater than 0.191994
|
||
|
||
Printed all double excitations greater than 0.056020
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.2464519369 6.7062983438
|
||
2 0.6050538210 16.4643519922
|
||
3 0.7436825165 20.2366306859
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -109.182613706407508
|
||
@@ 6 2 -108.824011822242142
|
||
@@ 6 3 -108.685383126819787
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.7063 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7071 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2409 % / 1.0520 %
|
||
|
||
||T1||/||T2|| : 8.7377
|
||
|
||
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 | | 0.969967 |
|
||
| 6 1 | 2 3 | 34 | | 0.199732 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.048989 |
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | 0.030928 |
|
||
| 6 1 3 3 | 1 11 1 1 | 41 64 | (+) 50635 | -0.026458 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9924
|
||
|
||
|
||
Printed all single excitations greater than 0.198703
|
||
|
||
|
||
Printed all double excitations greater than 0.022741
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.4644 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7285 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2385 % / 1.0330 %
|
||
|
||
||T1||/||T2|| : 8.8118
|
||
|
||
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 | | 0.946304 |
|
||
| 5 2 | 3 1 | 51 | | -0.271969 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | -0.023997 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9849
|
||
|
||
|
||
Printed all single excitations greater than 0.198724
|
||
|
||
|
||
Printed all double excitations greater than 0.022552
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.2366 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4218 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2861 % / 2.2920 %
|
||
|
||
||T1||/||T2|| : 6.1471
|
||
|
||
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 | | -0.445102 |
|
||
| 6 1 | 2 3 | 34 | | 0.832240 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 2 | 13 12 1 1 | 97 57 | (-) 9617 | -0.043254 |
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | -0.052060 |
|
||
| 5 1 2 1 | 20 21 1 2 | 68 48 | (-) 24466 | -0.064626 |
|
||
| 3 4 5 1 | 15 4 2 3 | 114 20 | (-) 40358 | -0.036248 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9491
|
||
|
||
|
||
Printed all single excitations greater than 0.197405
|
||
|
||
|
||
Printed all double excitations greater than 0.032113
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.2924776656 7.9587221311
|
||
2 0.6218957404 16.9226439300
|
||
3 0.7575506402 20.6140015283
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -109.136587977703968
|
||
@@ 7 2 -108.807169902908782
|
||
@@ 7 3 -108.671515003113512
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.9587 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.2225 %
|
||
|
||
Double Excitation Contribution : 5.7775 %
|
||
|
||
||T1||/||T2|| : 4.0384
|
||
|
||
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 | | 0.951035 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 1 | 17 9 1 3 | 133 39 | 6593 | -0.051494 |
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.136028 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.084334 |
|
||
| 6 2 3 1 | 9 9 1 3 | 49 39 | 48843 | 0.049671 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9671
|
||
|
||
Printed all single excitations greater than 0.194137
|
||
|
||
Printed all double excitations greater than 0.048073
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.9226 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3158 %
|
||
|
||
Double Excitation Contribution : 4.6842 %
|
||
|
||
||T1||/||T2|| : 4.5109
|
||
|
||
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 | | 0.957060 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 14 2 1 | 34 67 | 11254 | -0.055214 |
|
||
| 7 2 1 2 | 14 3 2 1 | 30 84 | 36512 | -0.057373 |
|
||
| 3 2 5 2 | 2 2 2 1 | 101 83 | 36469 | -0.045522 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9614
|
||
|
||
Printed all single excitations greater than 0.195260
|
||
|
||
Printed all double excitations greater than 0.043286
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.6140 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.1543 %
|
||
|
||
Double Excitation Contribution : 7.8457 %
|
||
|
||
||T1||/||T2|| : 3.4272
|
||
|
||
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 | | -0.266495 |
|
||
| 7 1 | 2 3 | 34 | | 0.892838 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | -0.119462 |
|
||
| 1 1 5 3 | 13 3 2 1 | 156 56 | 9506 | 0.069652 |
|
||
| 7 1 1 1 | 9 21 3 2 | 41 48 | 32419 | 0.085719 |
|
||
| 6 2 3 1 | 9 9 1 3 | 49 39 | 48843 | -0.067985 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9483
|
||
|
||
Printed all single excitations greater than 0.191994
|
||
|
||
Printed all double excitations greater than 0.056020
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.2464519369 6.7062983438
|
||
2 0.6050538210 16.4643519922
|
||
3 0.7436825165 20.2366306859
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -109.182613706407494
|
||
@@ 7 2 -108.824011822242142
|
||
@@ 7 3 -108.685383126819914
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.7063 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7071 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2409 % / 1.0520 %
|
||
|
||
||T1||/||T2|| : 8.7377
|
||
|
||
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 | | 0.969967 |
|
||
| 7 1 | 2 3 | 34 | | 0.199732 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | 0.030928 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | (+) 9505 | 0.026458 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.048989 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9924
|
||
|
||
|
||
Printed all single excitations greater than 0.198703
|
||
|
||
|
||
Printed all double excitations greater than 0.022741
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.4644 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7285 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2385 % / 1.0330 %
|
||
|
||
||T1||/||T2|| : 8.8118
|
||
|
||
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 | | 0.946304 |
|
||
| 5 3 | 3 1 | 59 | | -0.271969 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | -0.023997 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9849
|
||
|
||
|
||
Printed all single excitations greater than 0.198724
|
||
|
||
|
||
Printed all double excitations greater than 0.022552
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.2366 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4218 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2861 % / 2.2920 %
|
||
|
||
||T1||/||T2|| : 6.1471
|
||
|
||
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 | | -0.445102 |
|
||
| 7 1 | 2 3 | 34 | | 0.832240 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | -0.052060 |
|
||
| 5 1 1 3 | 19 15 1 1 | 19 68 | (-) 11409 | -0.043254 |
|
||
| 2 4 5 1 | 15 4 1 3 | 99 20 | (-) 21305 | -0.036248 |
|
||
| 5 1 3 1 | 27 21 1 2 | 83 48 | (-) 32461 | -0.064626 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9491
|
||
|
||
|
||
Printed all single excitations greater than 0.197405
|
||
|
||
|
||
Printed all double excitations greater than 0.032113
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.2922217301 7.9517577733
|
||
2 0.3108719702 8.4592566201
|
||
3 0.7866770934 21.4065726364
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -109.136843913150344
|
||
@@ 8 2 -109.118193673129838
|
||
@@ 8 3 -108.642388549934978
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.9518 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3164 %
|
||
|
||
Double Excitation Contribution : 2.6836 %
|
||
|
||
||T1||/||T2|| : 6.0219
|
||
|
||
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 | | -0.682356 |
|
||
| 7 2 | 1 1 | 25 | | 0.682356 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 4 2 1 | 3 5 1 2 | 87 13 | 2127 | -0.006649 |
|
||
| 7 4 3 1 | 2 5 1 2 | 102 13 | 2142 | 0.006649 |
|
||
| 5 3 1 2 | 6 1 1 1 | 6 25 | 4086 | -0.008670 |
|
||
| 5 3 1 2 | 21 1 1 1 | 21 25 | 4101 | 0.008670 |
|
||
| 5 3 1 2 | 25 12 1 1 | 25 36 | 5975 | 0.011690 |
|
||
| 5 3 1 2 | 27 12 1 1 | 27 36 | 5977 | -0.008198 |
|
||
| 5 3 1 2 | 12 12 2 1 | 40 36 | 5990 | -0.009149 |
|
||
| 5 3 1 2 | 14 12 2 1 | 42 36 | 5992 | 0.008121 |
|
||
| 7 3 3 2 | 9 11 1 1 | 109 35 | 5889 | -0.010278 |
|
||
| 1 3 5 2 | 4 1 2 1 | 147 25 | 4227 | -0.006601 |
|
||
| 1 3 5 2 | 19 1 2 1 | 162 25 | 4242 | 0.006601 |
|
||
| 1 3 5 2 | 1 11 1 1 | 117 35 | 5897 | -0.007496 |
|
||
| 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | 0.021718 |
|
||
| 1 3 5 2 | 10 11 1 1 | 126 35 | 5906 | 0.014549 |
|
||
| 1 3 5 2 | 11 11 1 1 | 127 35 | 5907 | -0.013417 |
|
||
| 1 3 5 2 | 12 11 1 1 | 128 35 | 5908 | -0.011016 |
|
||
| 1 3 5 2 | 13 11 1 1 | 129 35 | 5909 | -0.008163 |
|
||
| 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | -0.014644 |
|
||
| 1 3 5 2 | 25 11 1 1 | 141 35 | 5921 | -0.021072 |
|
||
| 1 3 5 2 | 26 11 1 1 | 142 35 | 5922 | 0.014324 |
|
||
| 1 3 5 2 | 27 11 1 1 | 143 35 | 5923 | -0.011016 |
|
||
| 1 3 5 2 | 1 11 2 1 | 144 35 | 5924 | 0.009915 |
|
||
| 1 3 5 2 | 20 11 2 1 | 163 35 | 5943 | -0.011674 |
|
||
| 1 3 5 2 | 21 11 2 1 | 164 35 | 5944 | -0.008404 |
|
||
| 5 2 1 3 | 11 3 2 1 | 39 42 | 7009 | 0.010278 |
|
||
| 5 2 1 3 | 19 3 2 1 | 47 42 | 7017 | 0.007496 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | 0.014644 |
|
||
| 5 2 1 3 | 28 3 2 1 | 56 42 | 7026 | 0.021072 |
|
||
| 5 2 1 3 | 1 3 3 1 | 57 42 | 7027 | -0.014324 |
|
||
| 5 2 1 3 | 2 3 3 1 | 58 42 | 7028 | 0.011016 |
|
||
| 5 2 1 3 | 3 3 3 1 | 59 42 | 7029 | -0.009915 |
|
||
| 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | -0.021718 |
|
||
| 5 2 1 3 | 15 3 3 1 | 71 42 | 7041 | -0.014549 |
|
||
| 5 2 1 3 | 16 3 3 1 | 72 42 | 7042 | 0.013417 |
|
||
| 5 2 1 3 | 17 3 3 1 | 73 42 | 7043 | 0.011016 |
|
||
| 5 2 1 3 | 18 3 3 1 | 74 42 | 7044 | 0.008163 |
|
||
| 6 2 2 3 | 9 3 1 1 | 93 42 | 7063 | 0.011674 |
|
||
| 6 2 2 3 | 10 3 1 1 | 94 42 | 7064 | 0.008404 |
|
||
| 1 2 5 3 | 9 3 1 1 | 125 42 | 7095 | 0.009149 |
|
||
| 1 2 5 3 | 11 3 1 1 | 127 42 | 7097 | -0.008121 |
|
||
| 1 2 5 3 | 24 3 1 1 | 140 42 | 7110 | -0.011690 |
|
||
| 1 2 5 3 | 26 3 1 1 | 142 42 | 7112 | 0.008198 |
|
||
| 6 3 1 1 | 3 2 1 2 | 3 17 | 13727 | -0.008606 |
|
||
| 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | -0.019000 |
|
||
| 6 3 1 1 | 15 2 1 2 | 15 17 | 13739 | -0.008479 |
|
||
| 6 3 1 1 | 16 2 1 2 | 16 17 | 13740 | -0.009791 |
|
||
| 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | 0.019000 |
|
||
| 6 3 1 1 | 12 2 2 2 | 28 17 | 13752 | 0.008479 |
|
||
| 6 3 1 1 | 14 2 2 2 | 30 17 | 13754 | -0.009791 |
|
||
| 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | -0.008348 |
|
||
| 5 3 2 1 | 18 2 1 2 | 66 17 | 13790 | -0.007311 |
|
||
| 8 3 3 1 | 6 2 1 3 | 82 32 | 15516 | 0.008528 |
|
||
| 2 3 5 1 | 3 1 2 2 | 102 16 | 13712 | 0.007057 |
|
||
| 2 3 5 1 | 15 1 2 2 | 114 16 | 13724 | 0.008471 |
|
||
| 2 3 5 1 | 12 2 1 3 | 96 32 | 15530 | -0.012978 |
|
||
| 2 3 5 1 | 14 2 1 3 | 98 32 | 15532 | -0.007931 |
|
||
| 2 3 5 1 | 7 2 2 3 | 106 32 | 15540 | 0.012978 |
|
||
| 2 3 5 1 | 13 2 2 3 | 112 32 | 15546 | -0.007931 |
|
||
| 5 4 2 2 | 14 4 1 1 | 62 49 | 17434 | 0.006691 |
|
||
| 5 4 2 2 | 24 4 1 1 | 72 49 | 17444 | -0.006691 |
|
||
| 5 4 2 2 | 12 5 1 1 | 60 50 | 17546 | -0.010168 |
|
||
| 5 4 2 2 | 22 5 1 1 | 70 50 | 17556 | 0.010168 |
|
||
| 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | 0.019955 |
|
||
| 5 1 2 3 | 11 23 1 1 | 59 76 | 20509 | 0.019955 |
|
||
| 5 1 2 3 | 9 24 1 1 | 57 77 | 20621 | 0.013581 |
|
||
| 2 1 5 3 | 2 2 2 1 | 101 55 | 18157 | 0.013581 |
|
||
| 6 7 1 5 | 11 4 1 2 | 11 100 | 23197 | -0.008483 |
|
||
| 7 2 1 1 | 3 2 1 2 | 3 17 | 26495 | 0.008606 |
|
||
| 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | 0.019000 |
|
||
| 7 2 1 1 | 4 2 2 2 | 20 17 | 26512 | 0.008479 |
|
||
| 7 2 1 1 | 6 2 2 2 | 22 17 | 26514 | -0.009791 |
|
||
| 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | 0.019000 |
|
||
| 7 2 1 1 | 10 2 3 2 | 42 17 | 26534 | 0.008479 |
|
||
| 7 2 1 1 | 11 2 3 2 | 43 17 | 26535 | 0.009791 |
|
||
| 7 2 1 1 | 9 3 1 3 | 9 33 | 28325 | 0.012978 |
|
||
| 7 2 1 1 | 11 3 1 3 | 11 33 | 28327 | 0.007931 |
|
||
| 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | 0.008348 |
|
||
| 5 2 3 1 | 10 2 1 2 | 66 17 | 26558 | 0.007311 |
|
||
| 5 2 3 1 | 26 2 1 3 | 82 32 | 28284 | -0.008528 |
|
||
| 3 2 5 1 | 3 1 2 2 | 102 16 | 26480 | -0.007057 |
|
||
| 3 2 5 1 | 15 1 2 2 | 114 16 | 26492 | -0.008471 |
|
||
| 3 2 5 1 | 14 2 1 3 | 98 32 | 28300 | 0.012978 |
|
||
| 3 2 5 1 | 5 2 2 3 | 104 32 | 28306 | -0.007931 |
|
||
| 7 1 1 2 | 1 4 1 1 | 1 49 | 30141 | -0.019955 |
|
||
| 7 1 1 2 | 16 12 3 1 | 48 57 | 31100 | -0.006691 |
|
||
| 7 1 1 2 | 14 13 3 1 | 46 58 | 31212 | 0.010168 |
|
||
| 5 1 3 2 | 17 12 1 1 | 73 57 | 31125 | -0.006691 |
|
||
| 5 1 3 2 | 15 13 1 1 | 71 58 | 31237 | 0.010168 |
|
||
| 3 1 5 2 | 14 4 2 1 | 113 49 | 30253 | -0.013581 |
|
||
| 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | 0.019955 |
|
||
| 3 1 5 2 | 1 18 1 1 | 85 63 | 31821 | 0.013581 |
|
||
| 7 6 1 5 | 11 4 1 2 | 11 100 | 35965 | 0.008483 |
|
||
| 8 1 1 1 | 6 3 1 3 | 6 57 | 41474 | 0.010278 |
|
||
| 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | 0.007697 |
|
||
| 8 1 1 1 | 2 4 1 3 | 2 58 | 41542 | 0.011860 |
|
||
| 8 1 1 1 | 4 4 1 3 | 4 58 | 41544 | 0.011016 |
|
||
| 8 1 1 1 | 5 4 1 3 | 5 58 | 41545 | -0.007405 |
|
||
| 8 1 1 1 | 1 6 2 3 | 9 60 | 41693 | 0.011368 |
|
||
| 8 1 1 1 | 3 6 2 3 | 11 60 | 41695 | -0.008749 |
|
||
| 8 1 1 1 | 8 6 3 3 | 24 60 | 41708 | 0.013909 |
|
||
| 7 1 2 1 | 9 3 1 3 | 33 57 | 41501 | 0.007496 |
|
||
| 7 1 2 1 | 2 6 1 3 | 26 60 | 41710 | -0.008826 |
|
||
| 6 1 3 1 | 6 4 1 3 | 46 58 | 41586 | 0.007880 |
|
||
| 6 1 3 1 | 7 4 1 3 | 47 58 | 41587 | 0.011674 |
|
||
| 6 1 3 1 | 11 4 1 3 | 51 58 | 41591 | 0.008404 |
|
||
| 6 1 3 1 | 14 5 1 3 | 54 59 | 41666 | 0.008941 |
|
||
| 6 1 3 1 | 7 8 1 3 | 47 62 | 41875 | -0.007255 |
|
||
| 4 1 5 1 | 3 3 1 3 | 59 57 | 41527 | 0.018383 |
|
||
| 4 1 5 1 | 4 3 1 3 | 60 57 | 41528 | -0.007125 |
|
||
| 4 1 5 1 | 5 3 1 3 | 61 57 | 41529 | -0.011016 |
|
||
| 4 1 5 1 | 6 3 1 3 | 62 57 | 41530 | -0.009156 |
|
||
| 4 1 5 1 | 3 6 2 3 | 67 60 | 41751 | 0.007752 |
|
||
| 8 2 1 2 | 6 13 2 1 | 14 94 | 44146 | 0.010278 |
|
||
| 8 2 1 2 | 2 14 2 1 | 10 95 | 44214 | -0.018383 |
|
||
| 8 2 1 2 | 3 14 2 1 | 11 95 | 44215 | 0.007125 |
|
||
| 8 2 1 2 | 4 14 2 1 | 12 95 | 44216 | 0.011016 |
|
||
| 8 2 1 2 | 5 14 2 1 | 13 95 | 44217 | 0.009156 |
|
||
| 6 2 3 2 | 1 13 1 1 | 41 94 | 44173 | 0.007496 |
|
||
| 6 2 3 2 | 14 14 1 1 | 54 95 | 44258 | -0.007880 |
|
||
| 6 2 3 2 | 15 14 1 1 | 55 95 | 44259 | 0.011674 |
|
||
| 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | -0.007697 |
|
||
| 4 2 5 2 | 3 13 2 1 | 67 94 | 44199 | -0.011860 |
|
||
| 4 2 5 2 | 5 13 2 1 | 69 94 | 44201 | -0.011016 |
|
||
| 4 2 5 2 | 6 13 2 1 | 70 94 | 44202 | 0.007405 |
|
||
| 4 2 5 2 | 3 14 1 1 | 59 95 | 44263 | 0.008404 |
|
||
| 4 2 5 2 | 6 15 1 1 | 62 96 | 44338 | -0.008941 |
|
||
| 8 3 1 3 | 1 1 3 1 | 17 97 | 44365 | -0.013909 |
|
||
| 8 3 1 3 | 3 1 3 1 | 19 97 | 44367 | 0.008826 |
|
||
| 8 3 1 3 | 3 2 1 1 | 3 98 | 44423 | -0.007752 |
|
||
| 7 3 2 3 | 8 1 1 1 | 32 97 | 44380 | -0.011368 |
|
||
| 7 3 2 3 | 10 1 1 1 | 34 97 | 44382 | 0.008749 |
|
||
| 7 3 2 3 | 16 3 1 1 | 40 99 | 44532 | 0.007255 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9738
|
||
|
||
Printed all single excitations greater than 0.197298
|
||
|
||
Printed all double excitations greater than 0.006553
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.4593 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2163 %
|
||
|
||
Double Excitation Contribution : 3.7837 %
|
||
|
||
||T1||/||T2|| : 5.0427
|
||
|
||
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 | | 0.680662 |
|
||
| 7 2 | 1 1 | 25 | | 0.680662 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 1 3 3 3 | 33 33 | 15581 | 0.052750 |
|
||
| 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | 0.044519 |
|
||
| 7 2 1 1 | 1 3 3 3 | 33 33 | 28349 | 0.052750 |
|
||
| 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | 0.044519 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9675
|
||
|
||
Printed all single excitations greater than 0.196180
|
||
|
||
Printed all double excitations greater than 0.038903
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.4066 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.3501 %
|
||
|
||
Double Excitation Contribution : 7.6499 %
|
||
|
||
||T1||/||T2|| : 3.4745
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 2 1 | 42 | | 0.663583 |
|
||
| 7 2 | 2 1 | 26 | | 0.663656 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | 0.057036 |
|
||
| 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | 0.069745 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | 0.069750 |
|
||
| 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | 0.057031 |
|
||
| 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | 0.077870 |
|
||
| 4 1 5 1 | 2 3 1 3 | 58 57 | 41526 | 0.063782 |
|
||
| 8 2 1 2 | 1 14 2 1 | 9 95 | 44213 | 0.063776 |
|
||
| 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | 0.077864 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9577
|
||
|
||
Printed all single excitations greater than 0.192198
|
||
|
||
Printed all double excitations greater than 0.055317
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.2503975039 6.8136626841
|
||
2 0.2851529639 7.7594068592
|
||
3 0.7817231908 21.2717700896
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -109.178668139380903
|
||
@@ 8 2 -109.143912679393026
|
||
@@ 8 3 -108.647342452529628
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.8137 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3469 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1002 % / 0.5529 %
|
||
|
||
||T1||/||T2|| : 12.3331
|
||
|
||
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 | | 0.685610 |
|
||
| 7 2 | 1 1 | 25 | | 0.685610 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 4 2 1 | 1 5 1 2 | 85 13 | (-) 2125 | 0.003522 |
|
||
| 6 4 2 1 | 3 5 1 2 | 87 13 | (-) 2127 | -0.003576 |
|
||
| 6 4 2 1 | 16 5 1 2 | 100 13 | (-) 2140 | 0.003522 |
|
||
| 7 4 3 1 | 2 5 1 2 | 102 13 | (-) 2142 | -0.003576 |
|
||
| 5 3 1 2 | 6 1 1 1 | 6 25 | (-) 4086 | -0.004459 |
|
||
| 5 3 1 2 | 21 1 1 1 | 21 25 | (-) 4101 | -0.004459 |
|
||
| 5 3 1 2 | 12 12 2 1 | 40 36 | (-) 5990 | 0.005404 |
|
||
| 5 3 1 2 | 14 12 2 1 | 42 36 | (-) 5992 | -0.004127 |
|
||
| 1 3 5 2 | 4 1 2 1 | 147 25 | (-) 4227 | -0.003446 |
|
||
| 1 3 5 2 | 19 1 2 1 | 162 25 | (-) 4242 | -0.003446 |
|
||
| 1 3 5 2 | 9 11 1 1 | 125 35 | (-) 5905 | 0.006183 |
|
||
| 1 3 5 2 | 10 11 1 1 | 126 35 | (-) 5906 | 0.006646 |
|
||
| 1 3 5 2 | 11 11 1 1 | 127 35 | (-) 5907 | -0.005000 |
|
||
| 1 3 5 2 | 13 11 1 1 | 129 35 | (-) 5909 | -0.003247 |
|
||
| 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | 0.010260 |
|
||
| 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | 0.008184 |
|
||
| 1 3 5 2 | 26 11 1 1 | 142 35 | (-) 5922 | -0.007130 |
|
||
| 1 3 5 2 | 1 11 2 1 | 144 35 | (-) 5924 | -0.004384 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | 0.003549 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | 0.010260 |
|
||
| 5 2 1 3 | 28 3 2 1 | 56 42 | (+) 7026 | 0.003644 |
|
||
| 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | 0.008184 |
|
||
| 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | -0.003677 |
|
||
| 5 2 1 3 | 1 3 3 1 | 57 42 | (-) 7027 | -0.007130 |
|
||
| 5 2 1 3 | 3 3 3 1 | 59 42 | (-) 7029 | -0.004384 |
|
||
| 5 2 1 3 | 14 3 3 1 | 70 42 | (-) 7040 | 0.006183 |
|
||
| 5 2 1 3 | 15 3 3 1 | 71 42 | (-) 7041 | 0.006646 |
|
||
| 5 2 1 3 | 16 3 3 1 | 72 42 | (-) 7042 | -0.005000 |
|
||
| 5 2 1 3 | 18 3 3 1 | 74 42 | (-) 7044 | -0.003247 |
|
||
| 1 2 5 3 | 9 3 1 1 | 125 42 | (-) 7095 | 0.005404 |
|
||
| 1 2 5 3 | 11 3 1 1 | 127 42 | (-) 7097 | -0.004127 |
|
||
| 6 3 1 1 | 3 2 1 2 | 3 17 | (-) 13727 | -0.004325 |
|
||
| 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.009621 |
|
||
| 6 3 1 1 | 15 2 1 2 | 15 17 | (-) 13739 | -0.004322 |
|
||
| 6 3 1 1 | 16 2 1 2 | 16 17 | (-) 13740 | -0.005003 |
|
||
| 6 3 1 1 | 8 2 2 2 | 24 17 | (-) 13748 | 0.003992 |
|
||
| 6 3 1 1 | 10 2 2 2 | 26 17 | (-) 13750 | 0.003420 |
|
||
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.004454 |
|
||
| 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | -0.003592 |
|
||
| 8 3 3 1 | 6 2 1 3 | 82 32 | (-) 15516 | 0.004158 |
|
||
| 2 3 5 1 | 3 1 2 2 | 102 16 | (-) 13712 | 0.003424 |
|
||
| 2 3 5 1 | 15 1 2 2 | 114 16 | (-) 13724 | 0.004346 |
|
||
| 2 3 5 1 | 12 2 1 3 | 96 32 | (-) 15530 | -0.006344 |
|
||
| 2 3 5 1 | 14 2 1 3 | 98 32 | (-) 15532 | -0.003928 |
|
||
| 2 3 5 1 | 5 2 2 3 | 104 32 | (-) 15538 | 0.003958 |
|
||
| 2 3 5 1 | 6 2 2 3 | 105 32 | (-) 15539 | 0.003847 |
|
||
| 2 3 5 1 | 9 2 2 3 | 108 32 | (-) 15542 | 0.003528 |
|
||
| 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | -0.008775 |
|
||
| 6 4 1 2 | 2 4 1 1 | 2 49 | (-) 17374 | -0.003561 |
|
||
| 6 4 1 2 | 16 4 3 1 | 48 49 | (+) 17420 | -0.003255 |
|
||
| 6 4 1 2 | 14 5 3 1 | 46 50 | (+) 17532 | 0.005028 |
|
||
| 5 4 2 2 | 24 4 1 1 | 72 49 | (-) 17444 | 0.003288 |
|
||
| 5 4 2 2 | 1 5 1 1 | 49 50 | (+) 17535 | -0.003322 |
|
||
| 5 4 2 2 | 22 5 1 1 | 70 50 | (-) 17556 | -0.005044 |
|
||
| 5 4 2 2 | 10 6 1 1 | 58 51 | (-) 17658 | -0.003325 |
|
||
| 2 4 5 2 | 14 4 2 1 | 113 49 | (-) 17485 | -0.003367 |
|
||
| 2 4 5 2 | 12 5 2 1 | 111 50 | (-) 17597 | 0.010620 |
|
||
| 2 4 5 2 | 13 5 2 1 | 112 50 | (-) 17598 | 0.003507 |
|
||
| 2 4 5 2 | 10 6 2 1 | 109 51 | (+) 17709 | 0.004090 |
|
||
| 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.009677 |
|
||
| 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | 0.006682 |
|
||
| 6 7 1 5 | 11 4 1 2 | 11 100 | (-) 23197 | -0.003956 |
|
||
| 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 26495 | -0.004325 |
|
||
| 7 2 1 1 | 16 2 1 2 | 16 17 | (-) 26508 | -0.003992 |
|
||
| 7 2 1 1 | 2 2 2 2 | 18 17 | (-) 26510 | 0.003420 |
|
||
| 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.009621 |
|
||
| 7 2 1 1 | 10 2 3 2 | 42 17 | (-) 26534 | -0.004322 |
|
||
| 7 2 1 1 | 11 2 3 2 | 43 17 | (-) 26535 | -0.005003 |
|
||
| 7 2 1 1 | 9 3 1 3 | 9 33 | (-) 28325 | -0.006344 |
|
||
| 7 2 1 1 | 11 3 1 3 | 11 33 | (-) 28327 | -0.003928 |
|
||
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.004454 |
|
||
| 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | -0.003592 |
|
||
| 5 2 3 1 | 26 2 1 3 | 82 32 | (-) 28284 | 0.004158 |
|
||
| 3 2 5 1 | 3 1 2 2 | 102 16 | (-) 26480 | 0.003424 |
|
||
| 3 2 5 1 | 15 1 2 2 | 114 16 | (-) 26492 | 0.004346 |
|
||
| 3 2 5 1 | 12 2 1 3 | 96 32 | (-) 28298 | 0.003958 |
|
||
| 3 2 5 1 | 13 2 1 3 | 97 32 | (-) 28299 | 0.003847 |
|
||
| 3 2 5 1 | 1 2 2 3 | 100 32 | (-) 28302 | 0.003528 |
|
||
| 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.009677 |
|
||
| 7 1 1 2 | 16 12 2 1 | 32 57 | (+) 31084 | -0.003255 |
|
||
| 7 1 1 2 | 16 12 3 1 | 48 57 | (-) 31100 | -0.003288 |
|
||
| 7 1 1 2 | 14 13 2 1 | 30 58 | (+) 31196 | 0.005028 |
|
||
| 7 1 1 2 | 1 13 3 1 | 33 58 | (+) 31199 | -0.003322 |
|
||
| 7 1 1 2 | 14 13 3 1 | 46 58 | (-) 31212 | 0.005044 |
|
||
| 5 1 3 2 | 13 14 1 1 | 69 59 | (-) 31349 | 0.003325 |
|
||
| 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | 0.006682 |
|
||
| 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | -0.008775 |
|
||
| 3 1 5 2 | 1 11 2 1 | 100 56 | (-) 31038 | -0.003561 |
|
||
| 3 1 5 2 | 13 12 1 1 | 97 57 | (-) 31149 | -0.003367 |
|
||
| 3 1 5 2 | 11 13 1 1 | 95 58 | (-) 31261 | 0.010620 |
|
||
| 3 1 5 2 | 12 13 1 1 | 96 58 | (-) 31262 | 0.003507 |
|
||
| 3 1 5 2 | 9 14 1 1 | 93 59 | (+) 31373 | -0.004090 |
|
||
| 7 6 1 5 | 11 4 1 2 | 11 100 | (-) 35965 | -0.003956 |
|
||
| 8 1 1 1 | 6 3 1 3 | 6 57 | (+) 41474 | -0.004459 |
|
||
| 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | -0.005124 |
|
||
| 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | -0.005072 |
|
||
| 8 1 1 1 | 4 4 1 3 | 4 58 | (-) 41544 | -0.005660 |
|
||
| 8 1 1 1 | 5 4 1 3 | 5 58 | (-) 41545 | 0.003331 |
|
||
| 8 1 1 1 | 1 6 2 3 | 9 60 | (-) 41693 | -0.003234 |
|
||
| 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | -0.006455 |
|
||
| 7 1 2 1 | 9 3 1 3 | 33 57 | (-) 41501 | -0.003610 |
|
||
| 7 1 2 1 | 2 6 1 3 | 26 60 | (-) 41710 | 0.004133 |
|
||
| 6 1 3 1 | 6 4 1 3 | 46 58 | (-) 41586 | -0.003905 |
|
||
| 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | -0.005762 |
|
||
| 6 1 3 1 | 11 4 1 3 | 51 58 | (-) 41591 | -0.004165 |
|
||
| 6 1 3 1 | 14 5 1 3 | 54 59 | (-) 41666 | -0.004472 |
|
||
| 6 1 3 1 | 7 8 1 3 | 47 62 | (-) 41875 | 0.003508 |
|
||
| 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | 0.003585 |
|
||
| 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | -0.006365 |
|
||
| 4 1 5 1 | 3 6 2 3 | 67 60 | (-) 41751 | -0.003850 |
|
||
| 8 2 1 2 | 6 13 2 1 | 14 94 | (+) 44146 | 0.004459 |
|
||
| 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | 0.005124 |
|
||
| 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | 0.003585 |
|
||
| 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | -0.006365 |
|
||
| 6 2 3 2 | 1 13 1 1 | 41 94 | (-) 44173 | 0.003610 |
|
||
| 6 2 3 2 | 14 14 1 1 | 54 95 | (-) 44258 | -0.003905 |
|
||
| 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | 0.005762 |
|
||
| 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | -0.003549 |
|
||
| 4 2 5 2 | 3 13 2 1 | 67 94 | (+) 44199 | -0.003644 |
|
||
| 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | -0.005072 |
|
||
| 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | 0.003677 |
|
||
| 4 2 5 2 | 5 13 2 1 | 69 94 | (-) 44201 | -0.005660 |
|
||
| 4 2 5 2 | 6 13 2 1 | 70 94 | (-) 44202 | 0.003331 |
|
||
| 4 2 5 2 | 3 14 1 1 | 59 95 | (-) 44263 | 0.004165 |
|
||
| 4 2 5 2 | 6 15 1 1 | 62 96 | (-) 44338 | -0.004472 |
|
||
| 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | -0.006455 |
|
||
| 8 3 1 3 | 3 1 3 1 | 19 97 | (-) 44367 | 0.004133 |
|
||
| 8 3 1 3 | 3 2 1 1 | 3 98 | (-) 44423 | -0.003850 |
|
||
| 7 3 2 3 | 8 1 1 1 | 32 97 | (-) 44380 | -0.003234 |
|
||
| 7 3 2 3 | 16 3 1 1 | 40 99 | (-) 44532 | 0.003508 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9714
|
||
|
||
|
||
Printed all single excitations greater than 0.199346
|
||
|
||
|
||
Printed all double excitations greater than 0.003233
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.7594 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9659 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1221 % / 0.9121 %
|
||
|
||
||T1||/||T2|| : 9.7826
|
||
|
||
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 | | -0.687730 |
|
||
| 7 2 | 1 1 | 25 | | 0.687730 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | 0.026450 |
|
||
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | 0.022390 |
|
||
| 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | -0.026450 |
|
||
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.022390 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9738
|
||
|
||
|
||
Printed all single excitations greater than 0.198963
|
||
|
||
|
||
Printed all double excitations greater than 0.020338
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.2718 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9903 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2269 % / 1.7829 %
|
||
|
||
||T1||/||T2|| : 6.9827
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 2 1 | 42 | | 0.677595 |
|
||
| 7 2 | 2 1 | 26 | | 0.677577 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | 0.032243 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | 0.032242 |
|
||
| 7 1 2 1 | 7 3 1 3 | 31 57 | (-) 41499 | -0.028573 |
|
||
| 7 2 2 2 | 15 13 1 1 | 39 94 | (-) 44171 | -0.028573 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9602
|
||
|
||
|
||
Printed all single excitations greater than 0.197980
|
||
|
||
|
||
Printed all double excitations greater than 0.028353
|
||
|
||
|
||
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 : -109.4290656432889079
|
||
Iter. 1: Coupled cluster CC3 energy : -109.4606946189741876
|
||
Iter. 2: Coupled cluster CC3 energy : -109.4563580162321728
|
||
Iter. 3: Coupled cluster CC3 energy : -109.4573993326006445
|
||
Iter. 4: Coupled cluster CC3 energy : -109.4575257064530831
|
||
Iter. 5: Coupled cluster CC3 energy : -109.4575588382385973
|
||
Iter. 6: Coupled cluster CC3 energy : -109.4575761953854993
|
||
Iter. 7: Coupled cluster CC3 energy : -109.4575825442917107
|
||
Iter. 8: Coupled cluster CC3 energy : -109.4575831818470419
|
||
Iter. 9: Coupled cluster CC3 energy : -109.4575834459541568
|
||
Iter. 10: Coupled cluster CC3 energy : -109.4575834860389421
|
||
Iter. 11: Coupled cluster CC3 energy : -109.4575835460671698
|
||
Iter. 12: Coupled cluster CC3 energy : -109.4575835487771513
|
||
|
||
CC3 energy converged to within 0.10D-07 is -109.457583548777
|
||
Final 2-norm of the CC vector function: 1.26870375D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -108.9361394768
|
||
|
||
Total RSTAR energy: -109.4290656433
|
||
|
||
Total CC3 energy: -109.4575835488
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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= 0.647105
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5062863781 13.7767531534
|
||
2 0.5675834183 15.4447304662
|
||
3 0.6051905649 16.4680729821
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.951297170726036
|
||
@@ 1 2 -108.890000130491970
|
||
@@ 1 3 -108.852392983862586
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.7768 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.6184 %
|
||
|
||
Double Excitation Contribution : 96.3816 %
|
||
|
||
||T1||/||T2|| : 0.1938
|
||
|
||
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 | | -0.109363 |
|
||
| 2 2 | 1 1 | 82 | | 0.098282 |
|
||
| 3 3 | 1 1 | 97 | | 0.098282 |
|
||
| 5 5 | 1 2 | 140 | | -0.039461 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | 0.349002 |
|
||
| 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | 0.349002 |
|
||
| 6 7 3 2 | 1 1 1 1 | 41 25 | 57659 | 0.736235 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9047
|
||
|
||
Printed all single excitations greater than 0.038044
|
||
|
||
Printed all double excitations greater than 0.196348
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.4447 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.8431 %
|
||
|
||
Double Excitation Contribution : 10.1569 %
|
||
|
||
||T1||/||T2|| : 2.9741
|
||
|
||
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 | | 0.931541 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 6 5 2 | 1 1 2 1 | 144 85 | 39550 | 0.106757 |
|
||
| 1 7 5 3 | 1 1 2 1 | 144 101 | 39566 | 0.106757 |
|
||
| 6 6 1 1 | 1 1 3 3 | 33 33 | 44265 | 0.064604 |
|
||
| 7 7 1 1 | 1 1 3 3 | 33 33 | 50820 | 0.064604 |
|
||
| 6 7 3 2 | 1 1 1 1 | 41 25 | 57659 | 0.083768 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9518
|
||
|
||
Printed all single excitations greater than 0.189571
|
||
|
||
Printed all double excitations greater than 0.063740
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.4681 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 5.7581 %
|
||
|
||
Double Excitation Contribution : 94.2419 %
|
||
|
||
||T1||/||T2|| : 0.2472
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 3 3 | 57 | | 0.082144 |
|
||
| 2 2 | 1 1 | 82 | | 0.154891 |
|
||
| 3 3 | 1 1 | 97 | | -0.154891 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 1 1 | 1 1 3 3 | 33 33 | 44265 | -0.584013 |
|
||
| 6 6 1 1 | 2 1 3 3 | 34 33 | 44298 | -0.217661 |
|
||
| 7 7 1 1 | 1 1 3 3 | 33 33 | 50820 | 0.584013 |
|
||
| 7 7 1 1 | 2 1 3 3 | 34 33 | 50853 | 0.217661 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9119
|
||
|
||
Printed all single excitations greater than 0.047992
|
||
|
||
Printed all double excitations greater than 0.194156
|
||
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= 0.605191
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.507487 13.809435
|
||
2 0.567765 15.449671
|
||
3 0.606948 16.515904
|
||
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= 0.606948
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.507441 13.808165
|
||
2 0.567761 15.449573
|
||
3 0.606882 16.514096
|
||
|
||
Converged root to diff. 0.000066 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -108.850701678495369
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.8082 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.6672 %
|
||
|
||
Double Excitation Contribution : 96.3328 %
|
||
|
||
||T1||/||T2|| : 0.1951
|
||
|
||
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 | | -0.110314 |
|
||
| 2 2 | 1 1 | 82 | | 0.098851 |
|
||
| 3 3 | 1 1 | 97 | | 0.098851 |
|
||
| 5 5 | 1 2 | 140 | | -0.039716 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | 0.348943 |
|
||
| 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | 0.348943 |
|
||
| 6 7 3 2 | 1 1 1 1 | 41 25 | 57659 | 0.735860 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9046
|
||
|
||
Printed all single excitations greater than 0.038300
|
||
|
||
Printed all double excitations greater than 0.196299
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.4496 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.9238 %
|
||
|
||
Double Excitation Contribution : 10.0762 %
|
||
|
||
||T1||/||T2|| : 2.9874
|
||
|
||
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 | | 0.932021 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 6 5 2 | 1 1 2 1 | 144 85 | 39550 | 0.106444 |
|
||
| 1 7 5 3 | 1 1 2 1 | 144 101 | 39566 | 0.106444 |
|
||
| 6 7 3 2 | 1 1 1 1 | 41 25 | 57659 | 0.084206 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9478
|
||
|
||
Printed all single excitations greater than 0.189656
|
||
|
||
Printed all double excitations greater than 0.063486
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.5141 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 6.6109 %
|
||
|
||
Double Excitation Contribution : 93.3891 %
|
||
|
||
||T1||/||T2|| : 0.2661
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 3 3 | 57 | | 0.082512 |
|
||
| 2 2 | 1 1 | 82 | | 0.167710 |
|
||
| 3 3 | 1 1 | 97 | | -0.167710 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 1 1 | 1 1 3 3 | 33 33 | 44265 | -0.580374 |
|
||
| 6 6 1 1 | 2 1 3 3 | 34 33 | 44298 | -0.216749 |
|
||
| 7 7 1 1 | 1 1 3 3 | 33 33 | 50820 | 0.580374 |
|
||
| 7 7 1 1 | 2 1 3 3 | 34 33 | 50853 | 0.216749 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9114
|
||
|
||
Printed all single excitations greater than 0.051423
|
||
|
||
Printed all double excitations greater than 0.193276
|
||
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= 0.567761
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.508532 13.837857
|
||
2 0.567924 15.453998
|
||
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= 0.567924
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.508528 13.837742
|
||
2 0.567924 15.453989
|
||
|
||
Converged root to diff. 0.000000 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -108.889659868628442
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.8377 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.7131 %
|
||
|
||
Double Excitation Contribution : 96.2869 %
|
||
|
||
||T1||/||T2|| : 0.1964
|
||
|
||
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 | | -0.111255 |
|
||
| 2 2 | 1 1 | 82 | | 0.099359 |
|
||
| 3 3 | 1 1 | 97 | | 0.099359 |
|
||
| 5 5 | 1 2 | 140 | | -0.039959 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | 0.348903 |
|
||
| 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | 0.348903 |
|
||
| 6 7 3 2 | 1 1 1 1 | 41 25 | 57659 | 0.735512 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9045
|
||
|
||
Printed all single excitations greater than 0.038539
|
||
|
||
Printed all double excitations greater than 0.196252
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.4540 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.9888 %
|
||
|
||
Double Excitation Contribution : 10.0112 %
|
||
|
||
||T1||/||T2|| : 2.9981
|
||
|
||
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 | | 0.932406 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 6 5 2 | 1 1 2 1 | 144 85 | 39550 | 0.106165 |
|
||
| 1 7 5 3 | 1 1 2 1 | 144 101 | 39566 | 0.106165 |
|
||
| 6 7 3 2 | 1 1 1 1 | 41 25 | 57659 | 0.084714 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9482
|
||
|
||
Printed all single excitations greater than 0.189725
|
||
|
||
Printed all double excitations greater than 0.063281
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.508528
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.510134 13.881456
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.510134
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.510094 13.880365
|
||
|
||
Converged root to diff. 0.000040 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -108.947489521915742
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.8804 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.7818 %
|
||
|
||
Double Excitation Contribution : 96.2182 %
|
||
|
||
||T1||/||T2|| : 0.1983
|
||
|
||
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 | | -0.112479 |
|
||
| 2 2 | 1 1 | 82 | | 0.100180 |
|
||
| 3 3 | 1 1 | 97 | | 0.100180 |
|
||
| 5 5 | 1 2 | 140 | | -0.040376 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | 0.348860 |
|
||
| 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | 0.348860 |
|
||
| 6 7 3 2 | 1 1 1 1 | 41 25 | 57659 | 0.734984 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9044
|
||
|
||
Printed all single excitations greater than 0.038894
|
||
|
||
Printed all double excitations greater than 0.196182
|
||
|
||
--------------------------
|
||
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= 0.668293
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5347591466 14.5515365982
|
||
2 0.6223849394 16.9359557131
|
||
3 0.6596430971 17.9498017578
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.922824402165958
|
||
@@ 1 2 -108.835198609355373
|
||
@@ 1 3 -108.797940451633821
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.5515 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8950 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4752 % / 1.6298 %
|
||
|
||
||T1||/||T2|| : 6.8196
|
||
|
||
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 | | 0.957729 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 6 5 2 | 1 1 2 1 | 144 85 | (-) 39550 | -0.052058 |
|
||
| 1 7 5 3 | 1 1 2 1 | 144 101 | (-) 39566 | -0.052058 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9606
|
||
|
||
|
||
Printed all single excitations greater than 0.197884
|
||
|
||
|
||
Printed all double excitations greater than 0.029017
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.9360 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7932 %
|
||
|
||
Double Excitation Contribution (+/-): 2.1989 % / 1.0078 %
|
||
|
||
||T1||/||T2|| : 5.4940
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 82 | | 0.674103 |
|
||
| 3 3 | 1 1 | 97 | | 0.674103 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 3 2 | 1 1 1 1 | 101 85 | (+) 34304 | 0.124509 |
|
||
| 7 6 3 2 | 2 1 1 1 | 102 85 | (+) 34405 | 0.036306 |
|
||
| 7 6 3 2 | 1 2 1 1 | 101 86 | (+) 34305 | 0.036306 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9628
|
||
|
||
|
||
Printed all single excitations greater than 0.196767
|
||
|
||
|
||
Printed all double excitations greater than 0.035815
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.9498 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3842 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5363 % / 2.0795 %
|
||
|
||
||T1||/||T2|| : 6.1016
|
||
|
||
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 | | 0.874477 |
|
||
| 5 5 | 1 2 | 140 | | 0.421558 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 3 2 | 1 1 1 1 | 101 85 | (+) 34304 | -0.041921 |
|
||
| 1 6 5 2 | 2 1 2 1 | 145 85 | (-) 39694 | -0.042245 |
|
||
| 1 7 5 3 | 2 1 2 1 | 145 101 | (-) 39710 | -0.042245 |
|
||
| 5 6 2 1 | 1 1 1 3 | 49 33 | (-) 44913 | -0.045638 |
|
||
| 5 7 3 1 | 1 1 1 3 | 57 33 | (-) 51888 | -0.045638 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9757
|
||
|
||
|
||
Printed all single excitations greater than 0.197367
|
||
|
||
|
||
Printed all double excitations greater than 0.032347
|
||
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= 0.659643
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.534789 14.552348
|
||
2 0.622436 16.937359
|
||
3 0.659680 17.950798
|
||
|
||
Converged root to diff. -0.000037 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -108.797903823553142
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.5523 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8966 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4748 % / 1.6286 %
|
||
|
||
||T1||/||T2|| : 6.8222
|
||
|
||
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 | | 0.957750 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 6 5 2 | 1 1 2 1 | 144 85 | (-) 39550 | -0.052035 |
|
||
| 1 7 5 3 | 1 1 2 1 | 144 101 | (-) 39566 | -0.052035 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9606
|
||
|
||
|
||
Printed all single excitations greater than 0.197885
|
||
|
||
|
||
Printed all double excitations greater than 0.029006
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.9374 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7936 %
|
||
|
||
Double Excitation Contribution (+/-): 2.1986 % / 1.0078 %
|
||
|
||
||T1||/||T2|| : 5.4944
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 82 | | 0.674076 |
|
||
| 3 3 | 1 1 | 97 | | 0.674076 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 3 2 | 1 1 1 1 | 101 85 | (+) 34304 | 0.124495 |
|
||
| 7 6 3 2 | 2 1 1 1 | 102 85 | (+) 34405 | 0.036304 |
|
||
| 7 6 3 2 | 1 2 1 1 | 101 86 | (+) 34305 | 0.036304 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9628
|
||
|
||
|
||
Printed all single excitations greater than 0.196768
|
||
|
||
|
||
Printed all double excitations greater than 0.035813
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.9508 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3861 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5358 % / 2.0781 %
|
||
|
||
||T1||/||T2|| : 6.1038
|
||
|
||
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 | | 0.874487 |
|
||
| 5 5 | 1 2 | 140 | | 0.421550 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 3 2 | 1 1 1 1 | 101 85 | (+) 34304 | -0.041909 |
|
||
| 1 6 5 2 | 2 1 2 1 | 145 85 | (-) 39694 | -0.042230 |
|
||
| 1 7 5 3 | 2 1 2 1 | 145 101 | (-) 39710 | -0.042230 |
|
||
| 5 6 2 1 | 1 1 1 3 | 49 33 | (-) 44913 | -0.045616 |
|
||
| 5 7 3 1 | 1 1 1 3 | 57 33 | (-) 51888 | -0.045616 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9757
|
||
|
||
|
||
Printed all single excitations greater than 0.197369
|
||
|
||
|
||
Printed all double excitations greater than 0.032335
|
||
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= 0.622436
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.534925 14.556061
|
||
2 0.622803 16.947322
|
||
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= 0.622803
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.534925 14.556060
|
||
2 0.622801 16.947267
|
||
|
||
Converged root to diff. 0.000002 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -108.834782915599646
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.5561 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9050 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4728 % / 1.6221 %
|
||
|
||
||T1||/||T2|| : 6.8362
|
||
|
||
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 | | 0.957843 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 6 5 2 | 1 1 2 1 | 144 85 | (-) 39550 | -0.051903 |
|
||
| 1 7 5 3 | 1 1 2 1 | 144 101 | (-) 39566 | -0.051903 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9607
|
||
|
||
|
||
Printed all single excitations greater than 0.197894
|
||
|
||
|
||
Printed all double excitations greater than 0.028948
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.9473 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8712 %
|
||
|
||
Double Excitation Contribution (+/-): 2.1281 % / 1.0008 %
|
||
|
||
||T1||/||T2|| : 5.5643
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 82 | | 0.674280 |
|
||
| 3 3 | 1 1 | 97 | | 0.674280 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 3 2 | 1 1 1 1 | 101 85 | (+) 34304 | 0.121981 |
|
||
| 7 6 3 2 | 2 1 1 1 | 102 85 | (+) 34405 | 0.035889 |
|
||
| 7 6 3 2 | 1 2 1 1 | 101 86 | (+) 34305 | 0.035889 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9627
|
||
|
||
|
||
Printed all single excitations greater than 0.196846
|
||
|
||
|
||
Printed all double excitations greater than 0.035377
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.534925
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.535234 14.564465
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.535234
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.535234 14.564464
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -108.922349333432649
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.5645 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9243 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4688 % / 1.6069 %
|
||
|
||
||T1||/||T2|| : 6.8685
|
||
|
||
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 | | 0.958047 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 6 5 2 | 1 1 2 1 | 144 85 | (-) 39550 | -0.051607 |
|
||
| 1 7 5 3 | 1 1 2 1 | 144 101 | (-) 39566 | -0.051607 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9608
|
||
|
||
|
||
Printed all single excitations greater than 0.197913
|
||
|
||
|
||
Printed all double excitations greater than 0.028815
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.638643
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4491095486 12.2208924789
|
||
2 0.5711302977 15.5412459654
|
||
3 0.5995109364 16.3135224298
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -109.008474000191967
|
||
@@ 2 2 -108.886453251049858
|
||
@@ 2 3 -108.858072612329096
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.2209 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 61.3259 %
|
||
|
||
Double Excitation Contribution : 38.6741 %
|
||
|
||
||T1||/||T2|| : 1.2592
|
||
|
||
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 | | 0.762645 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.450858 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.205369 |
|
||
| 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | 0.266064 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9476
|
||
|
||
Printed all single excitations greater than 0.156622
|
||
|
||
Printed all double excitations greater than 0.124377
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.5412 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.4402 %
|
||
|
||
Double Excitation Contribution : 5.5598 %
|
||
|
||
||T1||/||T2|| : 4.1214
|
||
|
||
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 | | 0.961028 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 5 1 | 13 14 1 3 | 93 68 | 7597 | -0.077770 |
|
||
| 6 1 5 1 | 12 14 2 3 | 108 68 | 7612 | -0.056963 |
|
||
| 2 5 5 1 | 13 21 2 2 | 112 49 | 32128 | 0.052601 |
|
||
| 7 7 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.049132 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9685
|
||
|
||
Printed all single excitations greater than 0.194361
|
||
|
||
Printed all double excitations greater than 0.047159
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.3135 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 33.4736 %
|
||
|
||
Double Excitation Contribution : 66.5264 %
|
||
|
||
||T1||/||T2|| : 0.7093
|
||
|
||
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 | | -0.238297 |
|
||
| 6 5 | 1 2 | 97 | | 0.508231 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | -0.359517 |
|
||
| 7 7 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.266351 |
|
||
| 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | -0.609200 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9415
|
||
|
||
Printed all single excitations greater than 0.115713
|
||
|
||
Printed all double excitations greater than 0.163127
|
||
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= 0.599511
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.449617 12.234713
|
||
2 0.571546 15.552563
|
||
3 0.600769 16.347747
|
||
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= 0.600769
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.449600 12.234237
|
||
2 0.571534 15.552243
|
||
3 0.600738 16.346903
|
||
|
||
Converged root to diff. 0.000031 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -108.856845885466967
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.2342 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 61.6963 %
|
||
|
||
Double Excitation Contribution : 38.3037 %
|
||
|
||
||T1||/||T2|| : 1.2691
|
||
|
||
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 | | 0.764997 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.448518 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.204438 |
|
||
| 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | 0.264204 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9476
|
||
|
||
Printed all single excitations greater than 0.157094
|
||
|
||
Printed all double excitations greater than 0.123780
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.5522 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.4646 %
|
||
|
||
Double Excitation Contribution : 5.5354 %
|
||
|
||
||T1||/||T2|| : 4.1311
|
||
|
||
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 | | 0.961158 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 5 1 | 13 14 1 3 | 93 68 | 7597 | -0.077583 |
|
||
| 6 1 5 1 | 12 14 2 3 | 108 68 | 7612 | -0.056793 |
|
||
| 2 5 5 1 | 13 21 2 2 | 112 49 | 32128 | 0.052376 |
|
||
| 7 7 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.048673 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9686
|
||
|
||
Printed all single excitations greater than 0.194386
|
||
|
||
Printed all double excitations greater than 0.047055
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.3469 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 33.6279 %
|
||
|
||
Double Excitation Contribution : 66.3721 %
|
||
|
||
||T1||/||T2|| : 0.7118
|
||
|
||
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 | | -0.248669 |
|
||
| 6 5 | 1 2 | 97 | | 0.504880 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | -0.363149 |
|
||
| 7 7 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.262707 |
|
||
| 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | -0.607158 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9414
|
||
|
||
Printed all single excitations greater than 0.115979
|
||
|
||
Printed all double excitations greater than 0.162938
|
||
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= 0.571534
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.449968 12.244249
|
||
2 0.571833 15.560379
|
||
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= 0.571833
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.449964 12.244146
|
||
2 0.571831 15.560305
|
||
|
||
Converged root to diff. 0.000003 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -108.885752851858271
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.2441 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 61.9693 %
|
||
|
||
Double Excitation Contribution : 38.0307 %
|
||
|
||
||T1||/||T2|| : 1.2765
|
||
|
||
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 | | 0.766726 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.446788 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.203777 |
|
||
| 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | 0.262780 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9477
|
||
|
||
Printed all single excitations greater than 0.157441
|
||
|
||
Printed all double excitations greater than 0.123338
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.5603 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.4772 %
|
||
|
||
Double Excitation Contribution : 5.5228 %
|
||
|
||
||T1||/||T2|| : 4.1360
|
||
|
||
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 | | 0.961223 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 5 1 | 13 14 1 3 | 93 68 | 7597 | -0.077438 |
|
||
| 6 1 5 1 | 12 14 2 3 | 108 68 | 7612 | -0.056660 |
|
||
| 2 5 5 1 | 13 21 2 2 | 112 49 | 32128 | 0.052234 |
|
||
| 7 7 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.048573 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9686
|
||
|
||
Printed all single excitations greater than 0.194399
|
||
|
||
Printed all double excitations greater than 0.047001
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.449964
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.451401 12.283252
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.451401
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.451385 12.282815
|
||
|
||
Converged root to diff. 0.000016 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -109.006198389828270
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.2828 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 63.0262 %
|
||
|
||
Double Excitation Contribution : 36.9738 %
|
||
|
||
||T1||/||T2|| : 1.3056
|
||
|
||
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 | | 0.773389 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.440026 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.201166 |
|
||
| 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | 0.257300 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9479
|
||
|
||
Printed all single excitations greater than 0.158778
|
||
|
||
Printed all double excitations greater than 0.121612
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.617628
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3898721704 10.6089614221
|
||
2 0.5154751261 14.0267917075
|
||
3 0.5540219115 15.0757030958
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -109.067711378356321
|
||
@@ 2 2 -108.942108422657938
|
||
@@ 2 3 -108.903561637230496
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.6090 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6420 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2747 % / 4.0834 %
|
||
|
||
||T1||/||T2|| : 4.6847
|
||
|
||
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 | | 0.951624 |
|
||
| 6 5 | 2 2 | 98 | | 0.197680 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.048508 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | -0.128129 |
|
||
| 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | -0.086028 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9853
|
||
|
||
|
||
Printed all single excitations greater than 0.195593
|
||
|
||
|
||
Printed all double excitations greater than 0.041752
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.0268 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 8.0317 %
|
||
|
||
Double Excitation Contribution (+/-): 18.9444 % / 73.0239 %
|
||
|
||
||T1||/||T2|| : 0.2955
|
||
|
||
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 | | -0.091494 |
|
||
| 2 1 | 1 3 | 31 | | 0.238526 |
|
||
| 6 5 | 1 2 | 97 | | 0.073399 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.563813 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | -0.410956 |
|
||
| 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | 0.558267 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9322
|
||
|
||
|
||
Printed all single excitations greater than 0.056681
|
||
|
||
|
||
Printed all double excitations greater than 0.191800
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.0757 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9567 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4678 % / 1.5755 %
|
||
|
||
||T1||/||T2|| : 6.9239
|
||
|
||
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 | | 0.962823 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | -0.036557 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | -0.050741 |
|
||
| 7 7 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | -0.038660 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9656
|
||
|
||
|
||
Printed all single excitations greater than 0.197946
|
||
|
||
|
||
Printed all double excitations greater than 0.028589
|
||
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= 0.554022
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.390148 10.616479
|
||
2 0.517829 14.090831
|
||
3 0.554670 15.093352
|
||
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= 0.554670
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.390150 10.616509
|
||
2 0.517807 14.090240
|
||
3 0.554666 15.093224
|
||
|
||
Converged root to diff. 0.000005 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -108.902917742509302
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.6165 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7139 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2740 % / 4.0122 %
|
||
|
||
||T1||/||T2|| : 4.7256
|
||
|
||
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 | | 0.952007 |
|
||
| 6 5 | 2 2 | 98 | | 0.197633 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.048352 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | -0.126708 |
|
||
| 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | -0.084728 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9854
|
||
|
||
|
||
Printed all single excitations greater than 0.195667
|
||
|
||
|
||
Printed all double excitations greater than 0.041406
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.0902 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 8.3489 %
|
||
|
||
Double Excitation Contribution (+/-): 18.6588 % / 72.9923 %
|
||
|
||
||T1||/||T2|| : 0.3018
|
||
|
||
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 | | -0.096194 |
|
||
| 2 1 | 1 3 | 31 | | 0.243393 |
|
||
| 6 5 | 1 2 | 97 | | 0.072555 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.562782 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | -0.407715 |
|
||
| 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | 0.559549 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9326
|
||
|
||
|
||
Printed all single excitations greater than 0.057789
|
||
|
||
|
||
Printed all double excitations greater than 0.191469
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.0932 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0800 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4306 % / 1.4895 %
|
||
|
||
||T1||/||T2|| : 7.1472
|
||
|
||
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 | | 0.963102 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 5 1 | 12 14 2 3 | 108 68 | (-) 7612 | 0.028446 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | -0.031815 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | -0.046144 |
|
||
| 7 7 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | -0.037446 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9659
|
||
|
||
|
||
Printed all single excitations greater than 0.198071
|
||
|
||
|
||
Printed all double excitations greater than 0.027713
|
||
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= 0.517807
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.390302 10.620657
|
||
2 0.519119 14.125946
|
||
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= 0.519119
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.390304 10.620713
|
||
2 0.519076 14.124789
|
||
|
||
Converged root to diff. 0.000043 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -108.938507103492356
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.6207 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7520 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2734 % / 3.9746 %
|
||
|
||
||T1||/||T2|| : 4.7477
|
||
|
||
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 | | 0.952210 |
|
||
| 6 5 | 2 2 | 98 | | 0.197603 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.048266 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | -0.125950 |
|
||
| 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | -0.084044 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9854
|
||
|
||
|
||
Printed all single excitations greater than 0.195706
|
||
|
||
|
||
Printed all double excitations greater than 0.041222
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.1248 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 8.5304 %
|
||
|
||
Double Excitation Contribution (+/-): 18.4950 % / 72.9746 %
|
||
|
||
||T1||/||T2|| : 0.3054
|
||
|
||
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 | | -0.098546 |
|
||
| 2 1 | 1 3 | 31 | | 0.246207 |
|
||
| 6 5 | 1 2 | 97 | | 0.072135 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.562184 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | -0.405847 |
|
||
| 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | 0.560256 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9328
|
||
|
||
|
||
Printed all single excitations greater than 0.058414
|
||
|
||
|
||
Printed all double excitations greater than 0.191279
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.390304
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.390815 10.634628
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.390815
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.390816 10.634648
|
||
|
||
Converged root to diff. -0.000001 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -109.066767418450695
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.6346 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8751 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2724 % / 3.8525 %
|
||
|
||
||T1||/||T2|| : 4.8211
|
||
|
||
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 | | 0.952869 |
|
||
| 6 5 | 2 2 | 98 | | 0.197519 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.047939 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | -0.123456 |
|
||
| 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | -0.081803 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9855
|
||
|
||
|
||
Printed all single excitations greater than 0.195832
|
||
|
||
|
||
Printed all double excitations greater than 0.040620
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.638643
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4491095486 12.2208924789
|
||
2 0.5711302977 15.5412459654
|
||
3 0.5995109364 16.3135224298
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -109.008474000191967
|
||
@@ 3 2 -108.886453251049872
|
||
@@ 3 3 -108.858072612329096
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.2209 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 61.3259 %
|
||
|
||
Double Excitation Contribution : 38.6741 %
|
||
|
||
||T1||/||T2|| : 1.2592
|
||
|
||
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 | | 0.762645 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.205369 |
|
||
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.450858 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.266064 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9476
|
||
|
||
Printed all single excitations greater than 0.156622
|
||
|
||
Printed all double excitations greater than 0.124377
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.5412 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.4402 %
|
||
|
||
Double Excitation Contribution : 5.5598 %
|
||
|
||
||T1||/||T2|| : 4.1214
|
||
|
||
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 | | 0.961028 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 5 1 | 5 26 1 3 | 85 80 | 8933 | -0.056963 |
|
||
| 7 1 5 1 | 4 26 2 3 | 100 80 | 8948 | -0.077770 |
|
||
| 3 5 5 1 | 13 21 2 2 | 112 49 | 32128 | 0.052601 |
|
||
| 4 5 5 2 | 1 16 1 1 | 57 64 | 50517 | 0.049132 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9685
|
||
|
||
Printed all single excitations greater than 0.194361
|
||
|
||
Printed all double excitations greater than 0.047159
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.3135 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 33.4736 %
|
||
|
||
Double Excitation Contribution : 66.5264 %
|
||
|
||
||T1||/||T2|| : 0.7093
|
||
|
||
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 | | -0.238297 |
|
||
| 7 5 | 1 2 | 97 | | 0.508231 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | -0.359517 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | -0.609200 |
|
||
| 4 5 5 2 | 1 16 1 1 | 57 64 | 50517 | 0.266351 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9415
|
||
|
||
Printed all single excitations greater than 0.115713
|
||
|
||
Printed all double excitations greater than 0.163127
|
||
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= 0.599511
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.449617 12.234713
|
||
2 0.571546 15.552563
|
||
3 0.600769 16.347747
|
||
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= 0.600769
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.449600 12.234237
|
||
2 0.571534 15.552243
|
||
3 0.600738 16.346903
|
||
|
||
Converged root to diff. 0.000031 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -108.856845885466967
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.2342 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 61.6963 %
|
||
|
||
Double Excitation Contribution : 38.3037 %
|
||
|
||
||T1||/||T2|| : 1.2691
|
||
|
||
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 | | 0.764997 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.204438 |
|
||
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.448518 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.264204 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9476
|
||
|
||
Printed all single excitations greater than 0.157094
|
||
|
||
Printed all double excitations greater than 0.123780
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.5522 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.4646 %
|
||
|
||
Double Excitation Contribution : 5.5354 %
|
||
|
||
||T1||/||T2|| : 4.1311
|
||
|
||
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 | | 0.961158 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 5 1 | 5 26 1 3 | 85 80 | 8933 | -0.056793 |
|
||
| 7 1 5 1 | 4 26 2 3 | 100 80 | 8948 | -0.077583 |
|
||
| 3 5 5 1 | 13 21 2 2 | 112 49 | 32128 | 0.052376 |
|
||
| 4 5 5 2 | 1 16 1 1 | 57 64 | 50517 | 0.048673 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9686
|
||
|
||
Printed all single excitations greater than 0.194386
|
||
|
||
Printed all double excitations greater than 0.047055
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.3469 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 33.6279 %
|
||
|
||
Double Excitation Contribution : 66.3721 %
|
||
|
||
||T1||/||T2|| : 0.7118
|
||
|
||
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 | | -0.248669 |
|
||
| 7 5 | 1 2 | 97 | | 0.504880 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | -0.363149 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | -0.607158 |
|
||
| 4 5 5 2 | 1 16 1 1 | 57 64 | 50517 | 0.262707 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9414
|
||
|
||
Printed all single excitations greater than 0.115979
|
||
|
||
Printed all double excitations greater than 0.162938
|
||
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= 0.571534
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.449968 12.244249
|
||
2 0.571833 15.560379
|
||
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= 0.571833
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.449964 12.244146
|
||
2 0.571831 15.560305
|
||
|
||
Converged root to diff. 0.000003 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -108.885752851858285
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.2441 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 61.9693 %
|
||
|
||
Double Excitation Contribution : 38.0307 %
|
||
|
||
||T1||/||T2|| : 1.2765
|
||
|
||
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 | | 0.766726 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.203777 |
|
||
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.446788 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.262780 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9477
|
||
|
||
Printed all single excitations greater than 0.157441
|
||
|
||
Printed all double excitations greater than 0.123338
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.5603 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.4772 %
|
||
|
||
Double Excitation Contribution : 5.5228 %
|
||
|
||
||T1||/||T2|| : 4.1360
|
||
|
||
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 | | 0.961223 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 5 1 | 5 26 1 3 | 85 80 | 8933 | -0.056660 |
|
||
| 7 1 5 1 | 4 26 2 3 | 100 80 | 8948 | -0.077438 |
|
||
| 3 5 5 1 | 13 21 2 2 | 112 49 | 32128 | 0.052234 |
|
||
| 4 5 5 2 | 1 16 1 1 | 57 64 | 50517 | 0.048573 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9686
|
||
|
||
Printed all single excitations greater than 0.194399
|
||
|
||
Printed all double excitations greater than 0.047001
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.449964
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.451401 12.283252
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.451401
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.451385 12.282815
|
||
|
||
Converged root to diff. 0.000016 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -109.006198389828285
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.2828 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 63.0262 %
|
||
|
||
Double Excitation Contribution : 36.9738 %
|
||
|
||
||T1||/||T2|| : 1.3056
|
||
|
||
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 | | 0.773389 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.201166 |
|
||
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.440026 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.257300 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9479
|
||
|
||
Printed all single excitations greater than 0.158778
|
||
|
||
Printed all double excitations greater than 0.121612
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.617628
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3898721704 10.6089614221
|
||
2 0.5154751261 14.0267917075
|
||
3 0.5540219115 15.0757030958
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -109.067711378356336
|
||
@@ 3 2 -108.942108422657952
|
||
@@ 3 3 -108.903561637230496
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.6090 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6420 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2747 % / 4.0834 %
|
||
|
||
||T1||/||T2|| : 4.6847
|
||
|
||
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 | | 0.951624 |
|
||
| 7 5 | 2 2 | 98 | | 0.197680 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.128129 |
|
||
| 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.048508 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | -0.086028 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9853
|
||
|
||
|
||
Printed all single excitations greater than 0.195593
|
||
|
||
|
||
Printed all double excitations greater than 0.041752
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.0268 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 8.0317 %
|
||
|
||
Double Excitation Contribution (+/-): 18.9444 % / 73.0239 %
|
||
|
||
||T1||/||T2|| : 0.2955
|
||
|
||
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 | | -0.091494 |
|
||
| 3 1 | 1 3 | 31 | | 0.238526 |
|
||
| 7 5 | 1 2 | 97 | | 0.073399 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.563813 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | 0.410956 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | 0.558267 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9322
|
||
|
||
|
||
Printed all single excitations greater than 0.056681
|
||
|
||
|
||
Printed all double excitations greater than 0.191800
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.0757 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9567 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4678 % / 1.5755 %
|
||
|
||
||T1||/||T2|| : 6.9239
|
||
|
||
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 | | 0.962823 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.050741 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | 0.036557 |
|
||
| 4 5 5 2 | 1 16 1 1 | 57 64 | (-) 50517 | -0.038660 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9656
|
||
|
||
|
||
Printed all single excitations greater than 0.197946
|
||
|
||
|
||
Printed all double excitations greater than 0.028589
|
||
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= 0.554022
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.390148 10.616479
|
||
2 0.517829 14.090831
|
||
3 0.554670 15.093352
|
||
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= 0.554670
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.390150 10.616509
|
||
2 0.517807 14.090240
|
||
3 0.554666 15.093224
|
||
|
||
Converged root to diff. 0.000005 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -108.902917742509302
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.6165 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7139 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2740 % / 4.0122 %
|
||
|
||
||T1||/||T2|| : 4.7256
|
||
|
||
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 | | 0.952007 |
|
||
| 7 5 | 2 2 | 98 | | 0.197633 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.126708 |
|
||
| 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.048352 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | -0.084728 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9854
|
||
|
||
|
||
Printed all single excitations greater than 0.195667
|
||
|
||
|
||
Printed all double excitations greater than 0.041406
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.0902 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 8.3489 %
|
||
|
||
Double Excitation Contribution (+/-): 18.6588 % / 72.9923 %
|
||
|
||
||T1||/||T2|| : 0.3018
|
||
|
||
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 | | -0.096194 |
|
||
| 3 1 | 1 3 | 31 | | 0.243393 |
|
||
| 7 5 | 1 2 | 97 | | 0.072555 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.562782 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | 0.407715 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | 0.559549 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9326
|
||
|
||
|
||
Printed all single excitations greater than 0.057789
|
||
|
||
|
||
Printed all double excitations greater than 0.191469
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.0932 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0800 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4306 % / 1.4895 %
|
||
|
||
||T1||/||T2|| : 7.1472
|
||
|
||
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 | | 0.963102 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 5 1 | 5 26 1 3 | 85 80 | (-) 8933 | 0.028446 |
|
||
| 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.046144 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | 0.031815 |
|
||
| 4 5 5 2 | 1 16 1 1 | 57 64 | (-) 50517 | -0.037446 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9659
|
||
|
||
|
||
Printed all single excitations greater than 0.198071
|
||
|
||
|
||
Printed all double excitations greater than 0.027713
|
||
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= 0.517807
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.390302 10.620657
|
||
2 0.519119 14.125946
|
||
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= 0.519119
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.390304 10.620713
|
||
2 0.519076 14.124789
|
||
|
||
Converged root to diff. 0.000043 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -108.938507103492356
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.6207 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7520 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2734 % / 3.9746 %
|
||
|
||
||T1||/||T2|| : 4.7477
|
||
|
||
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 | | 0.952210 |
|
||
| 7 5 | 2 2 | 98 | | 0.197603 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.125950 |
|
||
| 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.048266 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | -0.084044 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9854
|
||
|
||
|
||
Printed all single excitations greater than 0.195706
|
||
|
||
|
||
Printed all double excitations greater than 0.041222
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.1248 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 8.5304 %
|
||
|
||
Double Excitation Contribution (+/-): 18.4950 % / 72.9746 %
|
||
|
||
||T1||/||T2|| : 0.3054
|
||
|
||
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 | | -0.098546 |
|
||
| 3 1 | 1 3 | 31 | | 0.246207 |
|
||
| 7 5 | 1 2 | 97 | | 0.072135 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.562184 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | 0.405847 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | 0.560256 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9328
|
||
|
||
|
||
Printed all single excitations greater than 0.058414
|
||
|
||
|
||
Printed all double excitations greater than 0.191279
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.390304
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.390815 10.634628
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.390815
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.390816 10.634648
|
||
|
||
Converged root to diff. -0.000001 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -109.066767418450695
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.6346 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8751 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2724 % / 3.8525 %
|
||
|
||
||T1||/||T2|| : 4.8211
|
||
|
||
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 | | 0.952869 |
|
||
| 7 5 | 2 2 | 98 | | 0.197519 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.123456 |
|
||
| 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.047939 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | -0.081803 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9855
|
||
|
||
|
||
Printed all single excitations greater than 0.195832
|
||
|
||
|
||
Printed all double excitations greater than 0.040620
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.734641
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6012778041 16.3616013449
|
||
2 0.6227087774 16.9447677933
|
||
3 0.6335039990 17.2385207165
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.856305744655273
|
||
@@ 4 2 -108.834874771357235
|
||
@@ 4 3 -108.824079549734478
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.3616 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.4029 %
|
||
|
||
Double Excitation Contribution : 97.5971 %
|
||
|
||
||T1||/||T2|| : 0.1569
|
||
|
||
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 | | 0.097498 |
|
||
| 3 2 | 1 1 | 25 | | 0.097498 |
|
||
| 4 1 | 1 3 | 17 | | 0.060281 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 2 2 | 97 97 | 10849 | 0.200039 |
|
||
| 7 6 1 1 | 1 1 3 3 | 33 33 | 27915 | -0.876254 |
|
||
| 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | 0.209761 |
|
||
| 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | 0.209771 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9584
|
||
|
||
Printed all single excitations greater than 0.031003
|
||
|
||
Printed all double excitations greater than 0.197582
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.9448 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 61.9753 %
|
||
|
||
Double Excitation Contribution : 38.0247 %
|
||
|
||
||T1||/||T2|| : 1.2767
|
||
|
||
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 | | 0.551279 |
|
||
| 3 2 | 1 1 | 25 | | 0.551279 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 3 3 | 33 33 | 27915 | 0.180815 |
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | 0.340808 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.340814 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9342
|
||
|
||
Printed all single excitations greater than 0.157449
|
||
|
||
Printed all double excitations greater than 0.123328
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.2385 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 73.2612 %
|
||
|
||
Double Excitation Contribution : 26.7388 %
|
||
|
||
||T1||/||T2|| : 1.6553
|
||
|
||
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 | | 0.600405 |
|
||
| 3 2 | 1 1 | 25 | | -0.600405 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | -0.221104 |
|
||
| 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | -0.221105 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.221104 |
|
||
| 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | 0.221105 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9574
|
||
|
||
Printed all single excitations greater than 0.171186
|
||
|
||
Printed all double excitations greater than 0.103419
|
||
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= 0.633504
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.605769 16.483807
|
||
2 0.624135 16.983573
|
||
3 0.634838 17.274814
|
||
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= 0.634838
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.605712 16.482270
|
||
2 0.624117 16.983097
|
||
3 0.634822 17.274377
|
||
|
||
Converged root to diff. 0.000016 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -108.822761850177116
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.4823 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.3362 %
|
||
|
||
Double Excitation Contribution : 96.6638 %
|
||
|
||
||T1||/||T2|| : 0.1858
|
||
|
||
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 | | 0.118274 |
|
||
| 3 2 | 1 1 | 25 | | 0.118274 |
|
||
| 4 1 | 1 3 | 17 | | 0.061382 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 2 2 | 97 97 | 10849 | 0.202435 |
|
||
| 7 6 1 1 | 1 1 3 3 | 33 33 | 27915 | -0.869762 |
|
||
| 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | 0.210408 |
|
||
| 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | 0.210431 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9580
|
||
|
||
Printed all single excitations greater than 0.036531
|
||
|
||
Printed all double excitations greater than 0.196635
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.9831 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 62.2660 %
|
||
|
||
Double Excitation Contribution : 37.7340 %
|
||
|
||
||T1||/||T2|| : 1.2846
|
||
|
||
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 | | 0.552661 |
|
||
| 3 2 | 1 1 | 25 | | 0.552661 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 3 3 | 33 33 | 27915 | 0.212637 |
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | 0.330761 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.330797 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9354
|
||
|
||
Printed all single excitations greater than 0.157818
|
||
|
||
Printed all double excitations greater than 0.122856
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.2744 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 74.5714 %
|
||
|
||
Double Excitation Contribution : 25.4286 %
|
||
|
||
||T1||/||T2|| : 1.7125
|
||
|
||
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 | | 0.605831 |
|
||
| 3 2 | 1 1 | 25 | | -0.605831 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | -0.214196 |
|
||
| 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | -0.214198 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.214196 |
|
||
| 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | 0.214198 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9579
|
||
|
||
Printed all single excitations greater than 0.172709
|
||
|
||
Printed all double excitations greater than 0.100854
|
||
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= 0.624117
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.606165 16.494575
|
||
2 0.624266 16.987138
|
||
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= 0.624266
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.606158 16.494406
|
||
2 0.624264 16.987085
|
||
|
||
Converged root to diff. 0.000002 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -108.833319625166666
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.4944 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.4577 %
|
||
|
||
Double Excitation Contribution : 96.5423 %
|
||
|
||
||T1||/||T2|| : 0.1893
|
||
|
||
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 | | 0.120732 |
|
||
| 3 2 | 1 1 | 25 | | 0.120732 |
|
||
| 4 1 | 1 3 | 17 | | 0.061465 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 2 2 | 97 97 | 10849 | 0.202432 |
|
||
| 7 6 1 1 | 1 1 3 3 | 33 33 | 27915 | -0.868821 |
|
||
| 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | 0.210806 |
|
||
| 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | 0.210829 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9579
|
||
|
||
Printed all single excitations greater than 0.037190
|
||
|
||
Printed all double excitations greater than 0.196512
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.9871 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 62.2394 %
|
||
|
||
Double Excitation Contribution : 37.7606 %
|
||
|
||
||T1||/||T2|| : 1.2838
|
||
|
||
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 | | 0.552551 |
|
||
| 3 2 | 1 1 | 25 | | 0.552551 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 3 3 | 33 33 | 27915 | 0.216260 |
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | 0.330092 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.330159 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9356
|
||
|
||
Printed all single excitations greater than 0.157784
|
||
|
||
Printed all double excitations greater than 0.122899
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.606158
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.606908 16.514805
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.606908
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.606877 16.513961
|
||
|
||
Converged root to diff. 0.000031 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -108.850706640707983
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.5140 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.6706 %
|
||
|
||
Double Excitation Contribution : 96.3294 %
|
||
|
||
||T1||/||T2|| : 0.1952
|
||
|
||
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 | | 0.124917 |
|
||
| 3 2 | 1 1 | 25 | | 0.124917 |
|
||
| 4 1 | 1 3 | 17 | | 0.061643 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 2 2 | 97 97 | 10849 | 0.202799 |
|
||
| 7 6 1 1 | 1 1 3 3 | 33 33 | 27915 | -0.867503 |
|
||
| 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | 0.210596 |
|
||
| 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | 0.210701 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9578
|
||
|
||
Printed all single excitations greater than 0.038317
|
||
|
||
Printed all double excitations greater than 0.196295
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.649478
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5098009337 13.8723890780
|
||
2 0.5590707573 15.2130891771
|
||
3 0.5867601355 15.9665554859
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.947782615059680
|
||
@@ 4 2 -108.898512791488500
|
||
@@ 4 3 -108.870823413286899
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.8724 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.3180 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0852 % / 98.5968 %
|
||
|
||
||T1||/||T2|| : 0.1156
|
||
|
||
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 | | -0.077280 |
|
||
| 3 2 | 1 1 | 25 | | -0.077280 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | 0.479695 |
|
||
| 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | -0.458178 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | 0.479695 |
|
||
| 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | -0.458178 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9445
|
||
|
||
|
||
Printed all single excitations greater than 0.022961
|
||
|
||
|
||
Printed all double excitations greater than 0.198678
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.2131 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 5.6742 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2742 % / 94.0517 %
|
||
|
||
||T1||/||T2|| : 0.2453
|
||
|
||
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 | | -0.164384 |
|
||
| 3 2 | 1 1 | 25 | | 0.164384 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 3 3 | 33 33 | (-) 27915 | -0.316186 |
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.441006 |
|
||
| 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | 0.424657 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | 0.441006 |
|
||
| 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | -0.424657 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9506
|
||
|
||
|
||
Printed all single excitations greater than 0.047641
|
||
|
||
|
||
Printed all double excitations greater than 0.194243
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.9666 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 5.1681 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6462 % / 94.1857 %
|
||
|
||
||T1||/||T2|| : 0.2334
|
||
|
||
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 | | -0.156758 |
|
||
| 3 2 | 1 1 | 25 | | 0.156758 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 2 2 | 97 97 | (-) 10849 | -0.260219 |
|
||
| 7 6 1 1 | 1 1 3 3 | 33 33 | (-) 27915 | 0.803069 |
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.236165 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | 0.236165 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9345
|
||
|
||
|
||
Printed all single excitations greater than 0.045467
|
||
|
||
|
||
Printed all double excitations greater than 0.194763
|
||
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= 0.586760
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.511539 13.919672
|
||
2 0.561311 15.274046
|
||
3 0.589125 16.030900
|
||
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= 0.589125
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.511475 13.917934
|
||
2 0.561231 15.271876
|
||
3 0.589040 16.028586
|
||
|
||
Converged root to diff. 0.000085 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -108.868543824636404
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.9179 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.3431 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0852 % / 98.5717 %
|
||
|
||
||T1||/||T2|| : 0.1167
|
||
|
||
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 | | -0.078061 |
|
||
| 3 2 | 1 1 | 25 | | -0.078061 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | 0.479597 |
|
||
| 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | -0.458019 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | 0.479597 |
|
||
| 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | -0.458019 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9443
|
||
|
||
|
||
Printed all single excitations greater than 0.023179
|
||
|
||
|
||
Printed all double excitations greater than 0.198652
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.2719 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 6.0102 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2705 % / 93.7193 %
|
||
|
||
||T1||/||T2|| : 0.2529
|
||
|
||
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 | | -0.169236 |
|
||
| 3 2 | 1 1 | 25 | | 0.169236 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 3 3 | 33 33 | (-) 27915 | -0.301136 |
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.444188 |
|
||
| 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | 0.424791 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | 0.444188 |
|
||
| 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | -0.424791 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9505
|
||
|
||
|
||
Printed all single excitations greater than 0.049031
|
||
|
||
|
||
Printed all double excitations greater than 0.193897
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.0286 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 5.3001 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6518 % / 94.0481 %
|
||
|
||
||T1||/||T2|| : 0.2366
|
||
|
||
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 | | -0.158873 |
|
||
| 3 2 | 1 1 | 25 | | 0.158873 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 2 2 | 97 97 | (-) 10849 | -0.261218 |
|
||
| 7 6 1 1 | 1 1 3 3 | 33 33 | (-) 27915 | 0.808825 |
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.228271 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | 0.228271 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9366
|
||
|
||
|
||
Printed all single excitations greater than 0.046044
|
||
|
||
|
||
Printed all double excitations greater than 0.194628
|
||
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= 0.561231
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.512226 13.938380
|
||
2 0.562187 15.297883
|
||
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= 0.562187
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.512201 13.937689
|
||
2 0.562156 15.297054
|
||
|
||
Converged root to diff. 0.000030 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -108.895427157782891
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.9377 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.3531 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0852 % / 98.5617 %
|
||
|
||
||T1||/||T2|| : 0.1171
|
||
|
||
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 | | -0.078368 |
|
||
| 3 2 | 1 1 | 25 | | -0.078368 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | 0.479569 |
|
||
| 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | -0.457944 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | 0.479569 |
|
||
| 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | -0.457944 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9443
|
||
|
||
|
||
Printed all single excitations greater than 0.023265
|
||
|
||
|
||
Printed all double excitations greater than 0.198642
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.2971 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 6.1575 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2689 % / 93.5736 %
|
||
|
||
||T1||/||T2|| : 0.2562
|
||
|
||
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 | | -0.171318 |
|
||
| 3 2 | 1 1 | 25 | | 0.171318 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 3 3 | 33 33 | (-) 27915 | -0.294515 |
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.445524 |
|
||
| 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | 0.424826 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | 0.445524 |
|
||
| 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | -0.424826 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9505
|
||
|
||
|
||
Printed all single excitations greater than 0.049629
|
||
|
||
|
||
Printed all double excitations greater than 0.193745
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.512201
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.513519 13.973566
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.513519
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.513485 13.972640
|
||
|
||
Converged root to diff. 0.000034 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -108.944098448774056
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.9726 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.3750 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0852 % / 98.5398 %
|
||
|
||
||T1||/||T2|| : 0.1181
|
||
|
||
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 | | -0.079039 |
|
||
| 3 2 | 1 1 | 25 | | -0.079039 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | 0.479509 |
|
||
| 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | -0.457805 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | 0.479509 |
|
||
| 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | -0.457805 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9442
|
||
|
||
|
||
Printed all single excitations greater than 0.023452
|
||
|
||
|
||
Printed all double excitations greater than 0.198620
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.589176
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3020211264 8.2184129095
|
||
2 0.4660009155 12.6805299546
|
||
3 0.5803899550 15.7932140582
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -109.155562422396940
|
||
@@ 5 2 -108.991582633251298
|
||
@@ 5 3 -108.877193593737914
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.2184 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7985 %
|
||
|
||
Double Excitation Contribution : 4.2015 %
|
||
|
||
||T1||/||T2|| : 4.7751
|
||
|
||
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 | | -0.680895 |
|
||
| 7 3 | 1 1 | 101 | | 0.680895 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 1 1 | 1 3 3 3 | 33 33 | 32071 | -0.065650 |
|
||
| 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | -0.050370 |
|
||
| 7 3 1 1 | 1 3 3 3 | 33 33 | 44839 | 0.065650 |
|
||
| 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | 0.050370 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9700
|
||
|
||
Printed all single excitations greater than 0.195753
|
||
|
||
Printed all double excitations greater than 0.040995
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.6805 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0432 %
|
||
|
||
Double Excitation Contribution : 3.9568 %
|
||
|
||
||T1||/||T2|| : 4.9267
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 3 3 | 59 | | 0.215515 |
|
||
| 6 2 | 1 1 | 85 | | 0.647936 |
|
||
| 7 3 | 1 1 | 101 | | 0.647936 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 1 1 | 1 3 3 3 | 33 33 | 32071 | 0.047543 |
|
||
| 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | 0.052248 |
|
||
| 7 3 1 1 | 1 3 3 3 | 33 33 | 44839 | 0.047543 |
|
||
| 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | 0.052248 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9466
|
||
|
||
Printed all single excitations greater than 0.196003
|
||
|
||
Printed all double excitations greater than 0.039784
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.7932 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.3617 %
|
||
|
||
Double Excitation Contribution : 7.6383 %
|
||
|
||
||T1||/||T2|| : 3.4773
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 3 | 57 | | 0.940027 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 2 3 3 | 57 56 | 9407 | -0.077799 |
|
||
| 5 1 1 1 | 2 2 3 3 | 58 56 | 9408 | -0.057355 |
|
||
| 5 2 1 2 | 2 3 3 1 | 58 84 | 14168 | 0.097812 |
|
||
| 5 3 1 3 | 10 4 1 1 | 10 100 | 16840 | 0.097812 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 49 | 33863 | 0.057096 |
|
||
| 3 1 5 3 | 15 3 1 1 | 99 56 | 47527 | 0.057096 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9585
|
||
|
||
Printed all single excitations greater than 0.192210
|
||
|
||
Printed all double excitations greater than 0.055275
|
||
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= 0.580390
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.302115 8.220968
|
||
2 0.466245 12.687165
|
||
3 0.580424 15.794146
|
||
|
||
Converged root to diff. -0.000034 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 3 -108.877159355795953
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.2210 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7999 %
|
||
|
||
Double Excitation Contribution : 4.2001 %
|
||
|
||
||T1||/||T2|| : 4.7758
|
||
|
||
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 | | -0.680896 |
|
||
| 7 3 | 1 1 | 101 | | 0.680896 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 1 1 | 1 3 3 3 | 33 33 | 32071 | -0.065608 |
|
||
| 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | -0.050350 |
|
||
| 7 3 1 1 | 1 3 3 3 | 33 33 | 44839 | 0.065608 |
|
||
| 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | 0.050350 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9700
|
||
|
||
Printed all single excitations greater than 0.195755
|
||
|
||
Printed all double excitations greater than 0.040989
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.6872 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0436 %
|
||
|
||
Double Excitation Contribution : 3.9564 %
|
||
|
||
||T1||/||T2|| : 4.9270
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 3 3 | 59 | | 0.215665 |
|
||
| 6 2 | 1 1 | 85 | | 0.647870 |
|
||
| 7 3 | 1 1 | 101 | | 0.647870 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 1 1 | 1 3 3 3 | 33 33 | 32071 | 0.047511 |
|
||
| 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | 0.052236 |
|
||
| 7 3 1 1 | 1 3 3 3 | 33 33 | 44839 | 0.047511 |
|
||
| 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | 0.052236 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9465
|
||
|
||
Printed all single excitations greater than 0.196004
|
||
|
||
Printed all double excitations greater than 0.039781
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.7941 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.3679 %
|
||
|
||
Double Excitation Contribution : 7.6321 %
|
||
|
||
||T1||/||T2|| : 3.4789
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 3 | 57 | | 0.940065 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 2 3 3 | 57 56 | 9407 | -0.077747 |
|
||
| 5 1 1 1 | 2 2 3 3 | 58 56 | 9408 | -0.057322 |
|
||
| 5 2 1 2 | 2 3 3 1 | 58 84 | 14168 | 0.097764 |
|
||
| 5 3 1 3 | 10 4 1 1 | 10 100 | 16840 | 0.097764 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 49 | 33863 | 0.057079 |
|
||
| 3 1 5 3 | 15 3 1 1 | 99 56 | 47527 | 0.057079 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9585
|
||
|
||
Printed all single excitations greater than 0.192216
|
||
|
||
Printed all double excitations greater than 0.055253
|
||
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= 0.466245
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.303266 8.252293
|
||
2 0.469165 12.766632
|
||
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= 0.469165
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.303240 8.251567
|
||
2 0.469100 12.764870
|
||
|
||
Converged root to diff. 0.000065 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 2 -108.988483196546795
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.2516 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8190 %
|
||
|
||
Double Excitation Contribution : 4.1810 %
|
||
|
||
||T1||/||T2|| : 4.7872
|
||
|
||
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 | | -0.680897 |
|
||
| 7 3 | 1 1 | 101 | | 0.680897 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 1 1 | 1 3 3 3 | 33 33 | 32071 | -0.064926 |
|
||
| 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | -0.050140 |
|
||
| 7 3 1 1 | 1 3 3 3 | 33 33 | 44839 | 0.064926 |
|
||
| 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | 0.050140 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9699
|
||
|
||
Printed all single excitations greater than 0.195774
|
||
|
||
Printed all double excitations greater than 0.040895
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.7649 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0431 %
|
||
|
||
Double Excitation Contribution : 3.9569 %
|
||
|
||
||T1||/||T2|| : 4.9267
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 3 3 | 59 | | 0.217573 |
|
||
| 6 2 | 1 1 | 85 | | 0.646924 |
|
||
| 7 3 | 1 1 | 101 | | 0.646924 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 1 1 | 1 3 3 3 | 33 33 | 32071 | 0.047053 |
|
||
| 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | 0.052090 |
|
||
| 7 3 1 1 | 1 3 3 3 | 33 33 | 44839 | 0.047053 |
|
||
| 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | 0.052090 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9456
|
||
|
||
Printed all single excitations greater than 0.196003
|
||
|
||
Printed all double excitations greater than 0.039784
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.303240
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.304720 8.291863
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.304720
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.304709 8.291542
|
||
|
||
Converged root to diff. 0.000012 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 1 -109.152874966102630
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.2915 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8433 %
|
||
|
||
Double Excitation Contribution : 4.1567 %
|
||
|
||
||T1||/||T2|| : 4.8019
|
||
|
||
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 | | -0.680904 |
|
||
| 7 3 | 1 1 | 101 | | 0.680904 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 1 1 | 1 3 3 3 | 33 33 | 32071 | -0.064086 |
|
||
| 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | -0.049870 |
|
||
| 7 3 1 1 | 1 3 3 3 | 33 33 | 44839 | 0.064086 |
|
||
| 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | 0.049870 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9698
|
||
|
||
Printed all single excitations greater than 0.195799
|
||
|
||
Printed all double excitations greater than 0.040776
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.566391
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2030679627 5.5257603525
|
||
2 0.2474438039 6.7332884182
|
||
3 0.5578799675 15.1806861380
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -109.254515586123361
|
||
@@ 5 2 -109.210139744880209
|
||
@@ 5 3 -108.899703581301679
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.5258 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3292 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1706 % / 0.5002 %
|
||
|
||
||T1||/||T2|| : 12.1691
|
||
|
||
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 | | 0.683229 |
|
||
| 7 3 | 1 1 | 101 | | 0.683229 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 7 4 1 2 | 7 31 | (-) 5107 | 0.003502 |
|
||
| 5 1 1 1 | 9 4 1 2 | 9 31 | (-) 5109 | -0.003500 |
|
||
| 5 1 1 1 | 23 4 3 3 | 79 58 | (-) 9769 | -0.004608 |
|
||
| 5 1 1 1 | 18 6 3 3 | 74 60 | (-) 10104 | -0.003476 |
|
||
| 6 1 2 1 | 10 4 1 3 | 94 58 | (-) 9784 | -0.004608 |
|
||
| 6 1 2 1 | 5 6 1 3 | 89 60 | (-) 10119 | -0.003476 |
|
||
| 1 1 5 1 | 19 3 2 2 | 162 30 | (-) 5092 | 0.003502 |
|
||
| 1 1 5 1 | 21 3 2 2 | 164 30 | (-) 5094 | -0.003500 |
|
||
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | -0.005453 |
|
||
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | 0.008182 |
|
||
| 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | -0.004917 |
|
||
| 5 2 1 2 | 4 3 3 1 | 60 84 | (-) 14170 | -0.004069 |
|
||
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | -0.004338 |
|
||
| 1 2 5 2 | 2 2 1 1 | 118 83 | (+) 14058 | -0.003384 |
|
||
| 1 2 5 2 | 27 2 1 1 | 143 83 | (-) 14083 | -0.004038 |
|
||
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.010853 |
|
||
| 1 2 5 2 | 24 3 1 1 | 140 84 | (+) 14250 | 0.003312 |
|
||
| 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | -0.005253 |
|
||
| 5 3 1 3 | 14 3 3 1 | 70 99 | (+) 16730 | 0.003384 |
|
||
| 5 3 1 3 | 12 4 1 1 | 12 100 | (-) 16842 | -0.004069 |
|
||
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | -0.004338 |
|
||
| 6 3 2 3 | 11 3 1 1 | 95 99 | (-) 16755 | -0.004038 |
|
||
| 6 3 2 3 | 8 4 1 1 | 92 100 | (+) 16922 | 0.003312 |
|
||
| 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | -0.005253 |
|
||
| 7 3 3 3 | 16 5 1 1 | 116 101 | (+) 17116 | -0.003925 |
|
||
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | 0.008182 |
|
||
| 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | 0.009323 |
|
||
| 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | -0.004537 |
|
||
| 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | -0.004917 |
|
||
| 1 3 5 3 | 10 3 1 1 | 126 99 | (+) 16786 | -0.004828 |
|
||
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | 0.010853 |
|
||
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | -0.005453 |
|
||
| 1 3 5 3 | 3 4 1 1 | 119 100 | (+) 16949 | 0.006900 |
|
||
| 1 3 5 3 | 5 4 1 1 | 121 100 | (+) 16951 | -0.005602 |
|
||
| 1 3 5 3 | 2 5 1 1 | 118 101 | (+) 17118 | 0.003413 |
|
||
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 30217 | -0.004337 |
|
||
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.010206 |
|
||
| 6 2 1 1 | 2 2 2 2 | 18 17 | (-) 30232 | 0.003573 |
|
||
| 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | -0.004206 |
|
||
| 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | 0.005145 |
|
||
| 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.010206 |
|
||
| 6 2 1 1 | 10 2 3 2 | 42 17 | (-) 30256 | -0.004206 |
|
||
| 6 2 1 1 | 11 2 3 2 | 43 17 | (-) 30257 | -0.005145 |
|
||
| 6 2 1 1 | 9 3 1 3 | 9 33 | (-) 32047 | -0.007231 |
|
||
| 6 2 1 1 | 11 3 1 3 | 11 33 | (-) 32049 | -0.004037 |
|
||
| 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.005262 |
|
||
| 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | -0.003884 |
|
||
| 8 2 3 1 | 6 2 1 3 | 82 32 | (-) 32006 | 0.004198 |
|
||
| 2 2 5 1 | 3 1 2 2 | 102 16 | (-) 30202 | 0.003405 |
|
||
| 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | 0.004701 |
|
||
| 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.004122 |
|
||
| 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | 0.004615 |
|
||
| 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | -0.007231 |
|
||
| 2 2 5 1 | 1 2 2 3 | 100 32 | (-) 32024 | 0.003726 |
|
||
| 2 2 5 1 | 5 2 2 3 | 104 32 | (-) 32028 | 0.004037 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.009713 |
|
||
| 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | -0.003981 |
|
||
| 6 1 1 2 | 16 4 3 1 | 48 49 | (+) 33910 | -0.003352 |
|
||
| 6 1 1 2 | 14 5 3 1 | 46 50 | (+) 34022 | 0.005243 |
|
||
| 5 1 2 2 | 1 5 1 1 | 49 50 | (+) 34025 | -0.003457 |
|
||
| 2 1 5 2 | 14 4 2 1 | 113 49 | (-) 33975 | -0.003842 |
|
||
| 2 1 5 2 | 12 5 2 1 | 111 50 | (+) 34087 | -0.003742 |
|
||
| 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | 0.011649 |
|
||
| 2 1 5 2 | 13 5 2 1 | 112 50 | (-) 34088 | 0.003928 |
|
||
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.010564 |
|
||
| 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | 0.006965 |
|
||
| 6 4 1 3 | 10 4 1 1 | 10 76 | (+) 36950 | -0.006750 |
|
||
| 6 4 1 3 | 8 5 1 1 | 8 77 | (+) 37062 | -0.003856 |
|
||
| 6 4 1 3 | 14 5 1 1 | 14 77 | (+) 37068 | 0.003424 |
|
||
| 5 4 2 3 | 11 4 1 1 | 59 76 | (-) 36999 | 0.010564 |
|
||
| 5 4 2 3 | 9 5 1 1 | 57 77 | (-) 37111 | 0.006965 |
|
||
| 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | -0.004197 |
|
||
| 7 3 1 1 | 3 2 1 2 | 3 17 | (-) 42985 | -0.004337 |
|
||
| 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.010206 |
|
||
| 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 42997 | -0.004206 |
|
||
| 7 3 1 1 | 16 2 1 2 | 16 17 | (-) 42998 | -0.005145 |
|
||
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.010206 |
|
||
| 7 3 1 1 | 10 2 2 2 | 26 17 | (-) 43008 | 0.003573 |
|
||
| 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | 0.004206 |
|
||
| 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | -0.005145 |
|
||
| 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.005262 |
|
||
| 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | -0.003884 |
|
||
| 5 3 3 1 | 26 2 1 3 | 82 32 | (-) 44774 | 0.004198 |
|
||
| 3 3 5 1 | 3 1 2 2 | 102 16 | (-) 42970 | 0.003405 |
|
||
| 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | 0.004701 |
|
||
| 3 3 5 1 | 12 2 1 3 | 96 32 | (-) 44788 | -0.007231 |
|
||
| 3 3 5 1 | 14 2 1 3 | 98 32 | (-) 44790 | -0.004037 |
|
||
| 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.004122 |
|
||
| 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | 0.004615 |
|
||
| 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | 0.007231 |
|
||
| 3 3 5 1 | 9 2 2 3 | 108 32 | (-) 44800 | 0.003726 |
|
||
| 3 3 5 1 | 13 2 2 3 | 112 32 | (-) 44804 | -0.004037 |
|
||
| 7 4 1 2 | 1 4 1 1 | 1 49 | (-) 46631 | 0.010564 |
|
||
| 3 4 5 2 | 14 4 2 1 | 113 49 | (-) 46743 | 0.006965 |
|
||
| 7 1 1 3 | 16 4 2 1 | 32 57 | (+) 47574 | -0.003352 |
|
||
| 7 1 1 3 | 14 5 2 1 | 30 58 | (+) 47686 | 0.005243 |
|
||
| 7 1 1 3 | 1 5 3 1 | 33 58 | (+) 47689 | -0.003457 |
|
||
| 7 1 1 3 | 10 6 3 1 | 42 59 | (+) 47812 | 0.006750 |
|
||
| 7 1 1 3 | 2 10 3 1 | 34 63 | (+) 48260 | 0.003856 |
|
||
| 7 1 1 3 | 4 10 3 1 | 36 63 | (+) 48262 | 0.003424 |
|
||
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.009713 |
|
||
| 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | -0.003981 |
|
||
| 3 1 5 3 | 13 4 1 1 | 97 57 | (-) 47639 | -0.003842 |
|
||
| 3 1 5 3 | 11 5 1 1 | 95 58 | (+) 47751 | -0.003742 |
|
||
| 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | 0.011649 |
|
||
| 3 1 5 3 | 12 5 1 1 | 96 58 | (-) 47752 | 0.003928 |
|
||
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.010564 |
|
||
| 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | -0.006965 |
|
||
| 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | -0.004197 |
|
||
| 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | -0.003384 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | -0.003384 |
|
||
| 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | -0.009323 |
|
||
| 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | 0.004537 |
|
||
| 8 2 1 3 | 5 1 3 1 | 21 40 | (+) 56755 | 0.004828 |
|
||
| 8 2 1 3 | 7 2 2 1 | 15 41 | (+) 56821 | -0.006900 |
|
||
| 8 2 1 3 | 1 2 3 1 | 17 41 | (+) 56823 | 0.005602 |
|
||
| 8 2 1 3 | 5 3 2 1 | 13 42 | (+) 56891 | 0.003925 |
|
||
| 8 2 1 3 | 7 3 2 1 | 15 42 | (+) 56893 | -0.003413 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9683
|
||
|
||
|
||
Printed all single excitations greater than 0.199328
|
||
|
||
|
||
Printed all double excitations greater than 0.003276
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.7333 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2848 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1163 % / 0.5989 %
|
||
|
||
||T1||/||T2|| : 11.7822
|
||
|
||
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 | | 0.687195 |
|
||
| 7 3 | 1 1 | 101 | | -0.687195 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 7 4 1 2 | 7 31 | (-) 5107 | -0.003432 |
|
||
| 5 1 1 1 | 9 4 1 2 | 9 31 | (-) 5109 | 0.003468 |
|
||
| 5 1 1 1 | 23 4 3 3 | 79 58 | (-) 9769 | -0.004602 |
|
||
| 5 1 1 1 | 18 6 3 3 | 74 60 | (-) 10104 | -0.003454 |
|
||
| 6 1 2 1 | 10 4 1 3 | 94 58 | (-) 9784 | 0.004602 |
|
||
| 6 1 2 1 | 5 6 1 3 | 89 60 | (-) 10119 | 0.003454 |
|
||
| 1 1 5 1 | 19 3 2 2 | 162 30 | (-) 5092 | 0.003432 |
|
||
| 1 1 5 1 | 21 3 2 2 | 164 30 | (-) 5094 | -0.003468 |
|
||
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | -0.005111 |
|
||
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | -0.005783 |
|
||
| 5 2 1 2 | 16 3 1 1 | 16 84 | (-) 14126 | -0.012438 |
|
||
| 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | 0.006496 |
|
||
| 5 2 1 2 | 19 3 1 1 | 19 84 | (-) 14129 | 0.006449 |
|
||
| 5 2 1 2 | 4 3 3 1 | 60 84 | (-) 14170 | -0.004853 |
|
||
| 5 2 1 2 | 12 4 1 1 | 12 85 | (-) 14292 | -0.009523 |
|
||
| 5 2 1 2 | 14 4 1 1 | 14 85 | (-) 14294 | 0.007142 |
|
||
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | -0.004115 |
|
||
| 5 2 1 2 | 9 5 1 1 | 9 86 | (-) 14459 | 0.005093 |
|
||
| 5 2 1 2 | 11 5 1 1 | 11 86 | (-) 14461 | -0.004215 |
|
||
| 5 2 1 2 | 6 6 1 1 | 6 87 | (-) 14626 | 0.003823 |
|
||
| 5 2 1 2 | 8 6 1 1 | 8 87 | (-) 14628 | -0.004148 |
|
||
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.010541 |
|
||
| 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | -0.005035 |
|
||
| 5 3 1 3 | 12 4 1 1 | 12 100 | (-) 16842 | 0.004853 |
|
||
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | 0.004115 |
|
||
| 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | 0.005035 |
|
||
| 7 3 3 3 | 16 5 1 1 | 116 101 | (-) 17116 | -0.005093 |
|
||
| 7 3 3 3 | 13 6 1 1 | 113 102 | (-) 17283 | -0.003823 |
|
||
| 7 3 3 3 | 15 6 1 1 | 115 102 | (-) 17285 | 0.004148 |
|
||
| 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | 0.005564 |
|
||
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | 0.005783 |
|
||
| 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | 0.004312 |
|
||
| 1 3 5 3 | 7 3 1 1 | 123 99 | (-) 16783 | 0.012438 |
|
||
| 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | -0.004727 |
|
||
| 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | -0.006496 |
|
||
| 1 3 5 3 | 10 3 1 1 | 126 99 | (-) 16786 | -0.006449 |
|
||
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | -0.010541 |
|
||
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | 0.005111 |
|
||
| 1 3 5 3 | 3 4 1 1 | 119 100 | (-) 16949 | 0.009523 |
|
||
| 1 3 5 3 | 5 4 1 1 | 121 100 | (-) 16951 | -0.007142 |
|
||
| 1 3 5 3 | 2 5 1 1 | 118 101 | (-) 17118 | 0.004215 |
|
||
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 30217 | -0.004418 |
|
||
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.010344 |
|
||
| 6 2 1 1 | 2 2 2 2 | 18 17 | (-) 30232 | 0.003603 |
|
||
| 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | -0.004449 |
|
||
| 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | 0.005177 |
|
||
| 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.004157 |
|
||
| 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.004780 |
|
||
| 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | -0.003998 |
|
||
| 8 2 3 1 | 6 2 1 3 | 82 32 | (-) 32006 | 0.004274 |
|
||
| 2 2 5 1 | 3 1 2 2 | 102 16 | (-) 30202 | 0.003510 |
|
||
| 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | 0.004546 |
|
||
| 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.004550 |
|
||
| 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | 0.004459 |
|
||
| 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | -0.006979 |
|
||
| 2 2 5 1 | 1 2 2 3 | 100 32 | (-) 32024 | 0.003719 |
|
||
| 2 2 5 1 | 5 2 2 3 | 104 32 | (-) 32028 | 0.003961 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.009964 |
|
||
| 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | -0.003972 |
|
||
| 6 1 1 2 | 14 5 3 1 | 46 50 | (+) 34022 | 0.005144 |
|
||
| 2 1 5 2 | 5 4 1 1 | 89 49 | (-) 33951 | -0.003500 |
|
||
| 2 1 5 2 | 14 4 2 1 | 113 49 | (-) 33975 | -0.004013 |
|
||
| 2 1 5 2 | 3 5 1 1 | 87 50 | (-) 34063 | 0.005280 |
|
||
| 2 1 5 2 | 12 5 2 1 | 111 50 | (+) 34087 | -0.004286 |
|
||
| 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | 0.011991 |
|
||
| 2 1 5 2 | 13 5 2 1 | 112 50 | (-) 34088 | 0.003935 |
|
||
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.010428 |
|
||
| 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | 0.006894 |
|
||
| 6 4 1 3 | 10 4 1 1 | 10 76 | (-) 36950 | -0.003421 |
|
||
| 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | -0.004193 |
|
||
| 7 3 1 1 | 3 2 1 2 | 3 17 | (-) 42985 | 0.004418 |
|
||
| 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | 0.004157 |
|
||
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | -0.010344 |
|
||
| 7 3 1 1 | 10 2 2 2 | 26 17 | (-) 43008 | -0.003603 |
|
||
| 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | -0.004449 |
|
||
| 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | 0.005177 |
|
||
| 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | 0.004780 |
|
||
| 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | 0.003998 |
|
||
| 5 3 3 1 | 26 2 1 3 | 82 32 | (-) 44774 | -0.004274 |
|
||
| 3 3 5 1 | 3 1 2 2 | 102 16 | (-) 42970 | -0.003510 |
|
||
| 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | -0.004546 |
|
||
| 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | -0.004550 |
|
||
| 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | -0.004459 |
|
||
| 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | -0.006979 |
|
||
| 3 3 5 1 | 9 2 2 3 | 108 32 | (-) 44800 | -0.003719 |
|
||
| 3 3 5 1 | 13 2 2 3 | 112 32 | (-) 44804 | 0.003961 |
|
||
| 5 4 3 2 | 18 3 1 1 | 74 48 | (-) 46590 | -0.003421 |
|
||
| 7 1 1 3 | 14 4 3 1 | 46 57 | (-) 47588 | 0.003500 |
|
||
| 7 1 1 3 | 14 5 2 1 | 30 58 | (+) 47686 | -0.005144 |
|
||
| 7 1 1 3 | 12 5 3 1 | 44 58 | (-) 47700 | -0.005280 |
|
||
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | 0.009964 |
|
||
| 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | 0.003972 |
|
||
| 3 1 5 3 | 13 4 1 1 | 97 57 | (-) 47639 | 0.004013 |
|
||
| 3 1 5 3 | 11 5 1 1 | 95 58 | (+) 47751 | 0.004286 |
|
||
| 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | -0.011991 |
|
||
| 3 1 5 3 | 12 5 1 1 | 96 58 | (-) 47752 | -0.003935 |
|
||
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | 0.010428 |
|
||
| 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | 0.006894 |
|
||
| 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | 0.004193 |
|
||
| 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | 0.004840 |
|
||
| 7 4 2 1 | 9 8 1 3 | 33 24 | (-) 55615 | 0.005547 |
|
||
| 6 4 3 1 | 1 8 1 3 | 41 24 | (-) 55623 | 0.004050 |
|
||
| 4 4 5 1 | 8 8 1 3 | 64 24 | (-) 55646 | -0.006212 |
|
||
| 4 4 5 1 | 3 8 2 3 | 67 24 | (-) 55649 | 0.005755 |
|
||
| 8 3 1 2 | 7 1 2 1 | 15 25 | (+) 55669 | 0.004459 |
|
||
| 8 3 1 2 | 7 1 2 1 | 15 25 | (-) 55669 | 0.006252 |
|
||
| 8 3 1 2 | 8 1 2 1 | 16 25 | (-) 55670 | 0.004320 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | -0.004840 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 40 | (-) 56735 | -0.005547 |
|
||
| 8 2 1 3 | 1 1 2 1 | 9 40 | (-) 56743 | -0.004050 |
|
||
| 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | 0.005564 |
|
||
| 8 2 1 3 | 1 1 3 1 | 17 40 | (-) 56751 | 0.006212 |
|
||
| 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | 0.004312 |
|
||
| 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | -0.004727 |
|
||
| 8 2 1 3 | 4 1 3 1 | 20 40 | (-) 56754 | -0.005755 |
|
||
| 6 2 3 3 | 15 1 1 1 | 55 40 | (+) 56789 | -0.004459 |
|
||
| 6 2 3 3 | 15 1 1 1 | 55 40 | (-) 56789 | -0.006252 |
|
||
| 6 2 3 3 | 16 1 1 1 | 56 40 | (-) 56790 | -0.004320 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9739
|
||
|
||
|
||
Printed all single excitations greater than 0.199284
|
||
|
||
|
||
Printed all double excitations greater than 0.003383
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.1807 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5690 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4394 % / 1.9916 %
|
||
|
||
||T1||/||T2|| : 6.3352
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 3 | 57 | | 0.947974 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.048581 |
|
||
| 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.048581 |
|
||
| 6 2 1 1 | 1 3 3 3 | 33 33 | (-) 32071 | -0.033104 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.031232 |
|
||
| 7 3 1 1 | 1 3 3 3 | 33 33 | (-) 44839 | -0.033104 |
|
||
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.031232 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9526
|
||
|
||
|
||
Printed all single excitations greater than 0.197554
|
||
|
||
|
||
Printed all double excitations greater than 0.031184
|
||
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= 0.557880
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.203101 5.526670
|
||
2 0.247502 6.734881
|
||
3 0.557909 15.181480
|
||
|
||
Converged root to diff. -0.000029 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 3 -108.899674396190520
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.5267 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3293 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1706 % / 0.5002 %
|
||
|
||
||T1||/||T2|| : 12.1692
|
||
|
||
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 | | 0.683229 |
|
||
| 7 3 | 1 1 | 101 | | 0.683229 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 7 4 1 2 | 7 31 | (-) 5107 | 0.003502 |
|
||
| 5 1 1 1 | 9 4 1 2 | 9 31 | (-) 5109 | -0.003500 |
|
||
| 5 1 1 1 | 23 4 3 3 | 79 58 | (-) 9769 | -0.004608 |
|
||
| 5 1 1 1 | 18 6 3 3 | 74 60 | (-) 10104 | -0.003476 |
|
||
| 6 1 2 1 | 10 4 1 3 | 94 58 | (-) 9784 | -0.004608 |
|
||
| 6 1 2 1 | 5 6 1 3 | 89 60 | (-) 10119 | -0.003476 |
|
||
| 1 1 5 1 | 19 3 2 2 | 162 30 | (-) 5092 | 0.003502 |
|
||
| 1 1 5 1 | 21 3 2 2 | 164 30 | (-) 5094 | -0.003500 |
|
||
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | -0.005453 |
|
||
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | 0.008182 |
|
||
| 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | -0.004917 |
|
||
| 5 2 1 2 | 4 3 3 1 | 60 84 | (-) 14170 | -0.004069 |
|
||
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | -0.004338 |
|
||
| 1 2 5 2 | 2 2 1 1 | 118 83 | (+) 14058 | -0.003384 |
|
||
| 1 2 5 2 | 27 2 1 1 | 143 83 | (-) 14083 | -0.004037 |
|
||
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.010853 |
|
||
| 1 2 5 2 | 24 3 1 1 | 140 84 | (+) 14250 | 0.003312 |
|
||
| 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | -0.005253 |
|
||
| 5 3 1 3 | 14 3 3 1 | 70 99 | (+) 16730 | 0.003384 |
|
||
| 5 3 1 3 | 12 4 1 1 | 12 100 | (-) 16842 | -0.004069 |
|
||
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | -0.004338 |
|
||
| 6 3 2 3 | 11 3 1 1 | 95 99 | (-) 16755 | -0.004037 |
|
||
| 6 3 2 3 | 8 4 1 1 | 92 100 | (+) 16922 | 0.003312 |
|
||
| 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | -0.005253 |
|
||
| 7 3 3 3 | 16 5 1 1 | 116 101 | (+) 17116 | -0.003925 |
|
||
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | 0.008182 |
|
||
| 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | 0.009323 |
|
||
| 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | -0.004537 |
|
||
| 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | -0.004917 |
|
||
| 1 3 5 3 | 10 3 1 1 | 126 99 | (+) 16786 | -0.004828 |
|
||
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | 0.010853 |
|
||
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | -0.005453 |
|
||
| 1 3 5 3 | 3 4 1 1 | 119 100 | (+) 16949 | 0.006900 |
|
||
| 1 3 5 3 | 5 4 1 1 | 121 100 | (+) 16951 | -0.005602 |
|
||
| 1 3 5 3 | 2 5 1 1 | 118 101 | (+) 17118 | 0.003413 |
|
||
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 30217 | -0.004337 |
|
||
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.010206 |
|
||
| 6 2 1 1 | 2 2 2 2 | 18 17 | (-) 30232 | 0.003573 |
|
||
| 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | -0.004206 |
|
||
| 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | 0.005145 |
|
||
| 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.010206 |
|
||
| 6 2 1 1 | 10 2 3 2 | 42 17 | (-) 30256 | -0.004206 |
|
||
| 6 2 1 1 | 11 2 3 2 | 43 17 | (-) 30257 | -0.005145 |
|
||
| 6 2 1 1 | 9 3 1 3 | 9 33 | (-) 32047 | -0.007231 |
|
||
| 6 2 1 1 | 11 3 1 3 | 11 33 | (-) 32049 | -0.004036 |
|
||
| 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.005262 |
|
||
| 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | -0.003884 |
|
||
| 8 2 3 1 | 6 2 1 3 | 82 32 | (-) 32006 | 0.004198 |
|
||
| 2 2 5 1 | 3 1 2 2 | 102 16 | (-) 30202 | 0.003405 |
|
||
| 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | 0.004701 |
|
||
| 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.004121 |
|
||
| 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | 0.004615 |
|
||
| 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | -0.007231 |
|
||
| 2 2 5 1 | 1 2 2 3 | 100 32 | (-) 32024 | 0.003726 |
|
||
| 2 2 5 1 | 5 2 2 3 | 104 32 | (-) 32028 | 0.004036 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.009712 |
|
||
| 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | -0.003980 |
|
||
| 6 1 1 2 | 16 4 3 1 | 48 49 | (+) 33910 | -0.003352 |
|
||
| 6 1 1 2 | 14 5 3 1 | 46 50 | (+) 34022 | 0.005243 |
|
||
| 5 1 2 2 | 1 5 1 1 | 49 50 | (+) 34025 | -0.003457 |
|
||
| 2 1 5 2 | 14 4 2 1 | 113 49 | (-) 33975 | -0.003842 |
|
||
| 2 1 5 2 | 12 5 2 1 | 111 50 | (+) 34087 | -0.003742 |
|
||
| 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | 0.011649 |
|
||
| 2 1 5 2 | 13 5 2 1 | 112 50 | (-) 34088 | 0.003928 |
|
||
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.010564 |
|
||
| 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | 0.006965 |
|
||
| 6 4 1 3 | 10 4 1 1 | 10 76 | (+) 36950 | -0.006749 |
|
||
| 6 4 1 3 | 8 5 1 1 | 8 77 | (+) 37062 | -0.003856 |
|
||
| 6 4 1 3 | 14 5 1 1 | 14 77 | (+) 37068 | 0.003424 |
|
||
| 5 4 2 3 | 11 4 1 1 | 59 76 | (-) 36999 | 0.010564 |
|
||
| 5 4 2 3 | 9 5 1 1 | 57 77 | (-) 37111 | 0.006965 |
|
||
| 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | -0.004197 |
|
||
| 7 3 1 1 | 3 2 1 2 | 3 17 | (-) 42985 | -0.004337 |
|
||
| 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.010206 |
|
||
| 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 42997 | -0.004206 |
|
||
| 7 3 1 1 | 16 2 1 2 | 16 17 | (-) 42998 | -0.005145 |
|
||
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.010206 |
|
||
| 7 3 1 1 | 10 2 2 2 | 26 17 | (-) 43008 | 0.003573 |
|
||
| 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | 0.004206 |
|
||
| 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | -0.005145 |
|
||
| 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.005262 |
|
||
| 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | -0.003884 |
|
||
| 5 3 3 1 | 26 2 1 3 | 82 32 | (-) 44774 | 0.004198 |
|
||
| 3 3 5 1 | 3 1 2 2 | 102 16 | (-) 42970 | 0.003405 |
|
||
| 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | 0.004701 |
|
||
| 3 3 5 1 | 12 2 1 3 | 96 32 | (-) 44788 | -0.007231 |
|
||
| 3 3 5 1 | 14 2 1 3 | 98 32 | (-) 44790 | -0.004036 |
|
||
| 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.004121 |
|
||
| 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | 0.004615 |
|
||
| 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | 0.007231 |
|
||
| 3 3 5 1 | 9 2 2 3 | 108 32 | (-) 44800 | 0.003726 |
|
||
| 3 3 5 1 | 13 2 2 3 | 112 32 | (-) 44804 | -0.004036 |
|
||
| 7 4 1 2 | 1 4 1 1 | 1 49 | (-) 46631 | 0.010564 |
|
||
| 3 4 5 2 | 14 4 2 1 | 113 49 | (-) 46743 | 0.006965 |
|
||
| 7 1 1 3 | 16 4 2 1 | 32 57 | (+) 47574 | -0.003352 |
|
||
| 7 1 1 3 | 14 5 2 1 | 30 58 | (+) 47686 | 0.005243 |
|
||
| 7 1 1 3 | 1 5 3 1 | 33 58 | (+) 47689 | -0.003457 |
|
||
| 7 1 1 3 | 10 6 3 1 | 42 59 | (+) 47812 | 0.006749 |
|
||
| 7 1 1 3 | 2 10 3 1 | 34 63 | (+) 48260 | 0.003856 |
|
||
| 7 1 1 3 | 4 10 3 1 | 36 63 | (+) 48262 | 0.003424 |
|
||
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.009712 |
|
||
| 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | -0.003980 |
|
||
| 3 1 5 3 | 13 4 1 1 | 97 57 | (-) 47639 | -0.003842 |
|
||
| 3 1 5 3 | 11 5 1 1 | 95 58 | (+) 47751 | -0.003742 |
|
||
| 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | 0.011649 |
|
||
| 3 1 5 3 | 12 5 1 1 | 96 58 | (-) 47752 | 0.003928 |
|
||
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.010564 |
|
||
| 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | -0.006965 |
|
||
| 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | -0.004197 |
|
||
| 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | -0.003384 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | -0.003384 |
|
||
| 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | -0.009323 |
|
||
| 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | 0.004537 |
|
||
| 8 2 1 3 | 5 1 3 1 | 21 40 | (+) 56755 | 0.004828 |
|
||
| 8 2 1 3 | 7 2 2 1 | 15 41 | (+) 56821 | -0.006900 |
|
||
| 8 2 1 3 | 1 2 3 1 | 17 41 | (+) 56823 | 0.005602 |
|
||
| 8 2 1 3 | 5 3 2 1 | 13 42 | (+) 56891 | 0.003925 |
|
||
| 8 2 1 3 | 7 3 2 1 | 15 42 | (+) 56893 | -0.003413 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9683
|
||
|
||
|
||
Printed all single excitations greater than 0.199328
|
||
|
||
|
||
Printed all double excitations greater than 0.003276
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.7349 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2848 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1163 % / 0.5989 %
|
||
|
||
||T1||/||T2|| : 11.7822
|
||
|
||
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 | | 0.687195 |
|
||
| 7 3 | 1 1 | 101 | | -0.687195 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 7 4 1 2 | 7 31 | (-) 5107 | -0.003432 |
|
||
| 5 1 1 1 | 9 4 1 2 | 9 31 | (-) 5109 | 0.003468 |
|
||
| 5 1 1 1 | 23 4 3 3 | 79 58 | (-) 9769 | -0.004602 |
|
||
| 5 1 1 1 | 18 6 3 3 | 74 60 | (-) 10104 | -0.003454 |
|
||
| 6 1 2 1 | 10 4 1 3 | 94 58 | (-) 9784 | 0.004602 |
|
||
| 6 1 2 1 | 5 6 1 3 | 89 60 | (-) 10119 | 0.003454 |
|
||
| 1 1 5 1 | 19 3 2 2 | 162 30 | (-) 5092 | 0.003432 |
|
||
| 1 1 5 1 | 21 3 2 2 | 164 30 | (-) 5094 | -0.003468 |
|
||
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | -0.005111 |
|
||
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | -0.005783 |
|
||
| 5 2 1 2 | 16 3 1 1 | 16 84 | (-) 14126 | -0.012438 |
|
||
| 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | 0.006496 |
|
||
| 5 2 1 2 | 19 3 1 1 | 19 84 | (-) 14129 | 0.006449 |
|
||
| 5 2 1 2 | 4 3 3 1 | 60 84 | (-) 14170 | -0.004853 |
|
||
| 5 2 1 2 | 12 4 1 1 | 12 85 | (-) 14292 | -0.009523 |
|
||
| 5 2 1 2 | 14 4 1 1 | 14 85 | (-) 14294 | 0.007142 |
|
||
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | -0.004115 |
|
||
| 5 2 1 2 | 9 5 1 1 | 9 86 | (-) 14459 | 0.005093 |
|
||
| 5 2 1 2 | 11 5 1 1 | 11 86 | (-) 14461 | -0.004215 |
|
||
| 5 2 1 2 | 6 6 1 1 | 6 87 | (-) 14626 | 0.003823 |
|
||
| 5 2 1 2 | 8 6 1 1 | 8 87 | (-) 14628 | -0.004148 |
|
||
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.010541 |
|
||
| 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | -0.005035 |
|
||
| 5 3 1 3 | 12 4 1 1 | 12 100 | (-) 16842 | 0.004853 |
|
||
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | 0.004115 |
|
||
| 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | 0.005035 |
|
||
| 7 3 3 3 | 16 5 1 1 | 116 101 | (-) 17116 | -0.005093 |
|
||
| 7 3 3 3 | 13 6 1 1 | 113 102 | (-) 17283 | -0.003823 |
|
||
| 7 3 3 3 | 15 6 1 1 | 115 102 | (-) 17285 | 0.004148 |
|
||
| 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | 0.005564 |
|
||
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | 0.005783 |
|
||
| 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | 0.004312 |
|
||
| 1 3 5 3 | 7 3 1 1 | 123 99 | (-) 16783 | 0.012438 |
|
||
| 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | -0.004727 |
|
||
| 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | -0.006496 |
|
||
| 1 3 5 3 | 10 3 1 1 | 126 99 | (-) 16786 | -0.006449 |
|
||
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | -0.010541 |
|
||
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | 0.005111 |
|
||
| 1 3 5 3 | 3 4 1 1 | 119 100 | (-) 16949 | 0.009523 |
|
||
| 1 3 5 3 | 5 4 1 1 | 121 100 | (-) 16951 | -0.007142 |
|
||
| 1 3 5 3 | 2 5 1 1 | 118 101 | (-) 17118 | 0.004215 |
|
||
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 30217 | -0.004418 |
|
||
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.010344 |
|
||
| 6 2 1 1 | 2 2 2 2 | 18 17 | (-) 30232 | 0.003603 |
|
||
| 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | -0.004449 |
|
||
| 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | 0.005177 |
|
||
| 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.004157 |
|
||
| 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.004780 |
|
||
| 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | -0.003998 |
|
||
| 8 2 3 1 | 6 2 1 3 | 82 32 | (-) 32006 | 0.004274 |
|
||
| 2 2 5 1 | 3 1 2 2 | 102 16 | (-) 30202 | 0.003510 |
|
||
| 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | 0.004546 |
|
||
| 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.004550 |
|
||
| 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | 0.004459 |
|
||
| 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | -0.006979 |
|
||
| 2 2 5 1 | 1 2 2 3 | 100 32 | (-) 32024 | 0.003719 |
|
||
| 2 2 5 1 | 5 2 2 3 | 104 32 | (-) 32028 | 0.003961 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.009964 |
|
||
| 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | -0.003972 |
|
||
| 6 1 1 2 | 14 5 3 1 | 46 50 | (+) 34022 | 0.005144 |
|
||
| 2 1 5 2 | 5 4 1 1 | 89 49 | (-) 33951 | -0.003500 |
|
||
| 2 1 5 2 | 14 4 2 1 | 113 49 | (-) 33975 | -0.004013 |
|
||
| 2 1 5 2 | 3 5 1 1 | 87 50 | (-) 34063 | 0.005280 |
|
||
| 2 1 5 2 | 12 5 2 1 | 111 50 | (+) 34087 | -0.004286 |
|
||
| 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | 0.011991 |
|
||
| 2 1 5 2 | 13 5 2 1 | 112 50 | (-) 34088 | 0.003935 |
|
||
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.010428 |
|
||
| 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | 0.006894 |
|
||
| 6 4 1 3 | 10 4 1 1 | 10 76 | (-) 36950 | -0.003421 |
|
||
| 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | -0.004193 |
|
||
| 7 3 1 1 | 3 2 1 2 | 3 17 | (-) 42985 | 0.004418 |
|
||
| 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | 0.004157 |
|
||
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | -0.010344 |
|
||
| 7 3 1 1 | 10 2 2 2 | 26 17 | (-) 43008 | -0.003603 |
|
||
| 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | -0.004449 |
|
||
| 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | 0.005177 |
|
||
| 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | 0.004780 |
|
||
| 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | 0.003998 |
|
||
| 5 3 3 1 | 26 2 1 3 | 82 32 | (-) 44774 | -0.004274 |
|
||
| 3 3 5 1 | 3 1 2 2 | 102 16 | (-) 42970 | -0.003510 |
|
||
| 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | -0.004546 |
|
||
| 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | -0.004550 |
|
||
| 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | -0.004459 |
|
||
| 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | -0.006979 |
|
||
| 3 3 5 1 | 9 2 2 3 | 108 32 | (-) 44800 | -0.003719 |
|
||
| 3 3 5 1 | 13 2 2 3 | 112 32 | (-) 44804 | 0.003961 |
|
||
| 5 4 3 2 | 18 3 1 1 | 74 48 | (-) 46590 | -0.003421 |
|
||
| 7 1 1 3 | 14 4 3 1 | 46 57 | (-) 47588 | 0.003500 |
|
||
| 7 1 1 3 | 14 5 2 1 | 30 58 | (+) 47686 | -0.005144 |
|
||
| 7 1 1 3 | 12 5 3 1 | 44 58 | (-) 47700 | -0.005280 |
|
||
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | 0.009964 |
|
||
| 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | 0.003972 |
|
||
| 3 1 5 3 | 13 4 1 1 | 97 57 | (-) 47639 | 0.004013 |
|
||
| 3 1 5 3 | 11 5 1 1 | 95 58 | (+) 47751 | 0.004286 |
|
||
| 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | -0.011991 |
|
||
| 3 1 5 3 | 12 5 1 1 | 96 58 | (-) 47752 | -0.003935 |
|
||
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | 0.010428 |
|
||
| 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | 0.006894 |
|
||
| 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | 0.004193 |
|
||
| 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | 0.004840 |
|
||
| 7 4 2 1 | 9 8 1 3 | 33 24 | (-) 55615 | 0.005547 |
|
||
| 6 4 3 1 | 1 8 1 3 | 41 24 | (-) 55623 | 0.004050 |
|
||
| 4 4 5 1 | 8 8 1 3 | 64 24 | (-) 55646 | -0.006212 |
|
||
| 4 4 5 1 | 3 8 2 3 | 67 24 | (-) 55649 | 0.005755 |
|
||
| 8 3 1 2 | 7 1 2 1 | 15 25 | (+) 55669 | 0.004459 |
|
||
| 8 3 1 2 | 7 1 2 1 | 15 25 | (-) 55669 | 0.006252 |
|
||
| 8 3 1 2 | 8 1 2 1 | 16 25 | (-) 55670 | 0.004320 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | -0.004840 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 40 | (-) 56735 | -0.005547 |
|
||
| 8 2 1 3 | 1 1 2 1 | 9 40 | (-) 56743 | -0.004050 |
|
||
| 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | 0.005564 |
|
||
| 8 2 1 3 | 1 1 3 1 | 17 40 | (-) 56751 | 0.006212 |
|
||
| 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | 0.004312 |
|
||
| 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | -0.004727 |
|
||
| 8 2 1 3 | 4 1 3 1 | 20 40 | (-) 56754 | -0.005755 |
|
||
| 6 2 3 3 | 15 1 1 1 | 55 40 | (+) 56789 | -0.004459 |
|
||
| 6 2 3 3 | 15 1 1 1 | 55 40 | (-) 56789 | -0.006252 |
|
||
| 6 2 3 3 | 16 1 1 1 | 56 40 | (-) 56790 | -0.004320 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9739
|
||
|
||
|
||
Printed all single excitations greater than 0.199284
|
||
|
||
|
||
Printed all double excitations greater than 0.003383
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.1815 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5708 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4390 % / 1.9902 %
|
||
|
||
||T1||/||T2|| : 6.3376
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 3 | 57 | | 0.947995 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.048557 |
|
||
| 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.048557 |
|
||
| 6 2 1 1 | 1 3 3 3 | 33 33 | (-) 32071 | -0.033096 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.031223 |
|
||
| 7 3 1 1 | 1 3 3 3 | 33 33 | (-) 44839 | -0.033096 |
|
||
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.031223 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9527
|
||
|
||
|
||
Printed all single excitations greater than 0.197556
|
||
|
||
|
||
Printed all double excitations greater than 0.031172
|
||
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= 0.247502
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.204359 5.560889
|
||
2 0.249527 6.789969
|
||
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= 0.249527
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.204353 5.560722
|
||
2 0.249516 6.789683
|
||
|
||
Converged root to diff. 0.000011 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 2 -109.208067279162378
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.5607 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3355 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1696 % / 0.4949 %
|
||
|
||
||T1||/||T2|| : 12.2267
|
||
|
||
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 | | 0.683047 |
|
||
| 7 3 | 1 1 | 101 | | 0.683047 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 7 4 1 2 | 7 31 | (-) 5107 | 0.003512 |
|
||
| 5 1 1 1 | 9 4 1 2 | 9 31 | (-) 5109 | -0.003512 |
|
||
| 5 1 1 1 | 23 4 3 3 | 79 58 | (-) 9769 | -0.004597 |
|
||
| 5 1 1 1 | 18 6 3 3 | 74 60 | (-) 10104 | -0.003476 |
|
||
| 6 1 2 1 | 10 4 1 3 | 94 58 | (-) 9784 | -0.004597 |
|
||
| 6 1 2 1 | 5 6 1 3 | 89 60 | (-) 10119 | -0.003476 |
|
||
| 1 1 5 1 | 19 3 2 2 | 162 30 | (-) 5092 | 0.003512 |
|
||
| 1 1 5 1 | 21 3 2 2 | 164 30 | (-) 5094 | -0.003512 |
|
||
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | -0.005396 |
|
||
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | 0.008041 |
|
||
| 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | -0.004855 |
|
||
| 5 2 1 2 | 4 3 3 1 | 60 84 | (-) 14170 | -0.003984 |
|
||
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | -0.004310 |
|
||
| 1 2 5 2 | 2 2 1 1 | 118 83 | (+) 14058 | -0.003376 |
|
||
| 1 2 5 2 | 27 2 1 1 | 143 83 | (-) 14083 | -0.003914 |
|
||
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.010714 |
|
||
| 1 2 5 2 | 24 3 1 1 | 140 84 | (+) 14250 | 0.003261 |
|
||
| 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | -0.005186 |
|
||
| 5 3 1 3 | 14 3 3 1 | 70 99 | (+) 16730 | 0.003376 |
|
||
| 5 3 1 3 | 12 4 1 1 | 12 100 | (-) 16842 | -0.003984 |
|
||
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | -0.004310 |
|
||
| 6 3 2 3 | 11 3 1 1 | 95 99 | (-) 16755 | -0.003914 |
|
||
| 6 3 2 3 | 8 4 1 1 | 92 100 | (+) 16922 | 0.003261 |
|
||
| 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | -0.005186 |
|
||
| 7 3 3 3 | 16 5 1 1 | 116 101 | (+) 17116 | -0.003901 |
|
||
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | 0.008041 |
|
||
| 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | 0.009341 |
|
||
| 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | -0.004587 |
|
||
| 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | -0.004855 |
|
||
| 1 3 5 3 | 10 3 1 1 | 126 99 | (+) 16786 | -0.004859 |
|
||
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | 0.010714 |
|
||
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | -0.005396 |
|
||
| 1 3 5 3 | 3 4 1 1 | 119 100 | (+) 16949 | 0.006819 |
|
||
| 1 3 5 3 | 5 4 1 1 | 121 100 | (+) 16951 | -0.005561 |
|
||
| 1 3 5 3 | 2 5 1 1 | 118 101 | (+) 17118 | 0.003395 |
|
||
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 30217 | -0.004333 |
|
||
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.010154 |
|
||
| 6 2 1 1 | 2 2 2 2 | 18 17 | (-) 30232 | 0.003560 |
|
||
| 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | -0.004199 |
|
||
| 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | 0.005136 |
|
||
| 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.010154 |
|
||
| 6 2 1 1 | 10 2 3 2 | 42 17 | (-) 30256 | -0.004199 |
|
||
| 6 2 1 1 | 11 2 3 2 | 43 17 | (-) 30257 | -0.005136 |
|
||
| 6 2 1 1 | 9 3 1 3 | 9 33 | (-) 32047 | -0.007176 |
|
||
| 6 2 1 1 | 11 3 1 3 | 11 33 | (-) 32049 | -0.004036 |
|
||
| 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.005218 |
|
||
| 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | -0.003846 |
|
||
| 8 2 3 1 | 6 2 1 3 | 82 32 | (-) 32006 | 0.004187 |
|
||
| 2 2 5 1 | 3 1 2 2 | 102 16 | (-) 30202 | 0.003401 |
|
||
| 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | 0.004688 |
|
||
| 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.004079 |
|
||
| 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | 0.004547 |
|
||
| 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | -0.007176 |
|
||
| 2 2 5 1 | 1 2 2 3 | 100 32 | (-) 32024 | 0.003714 |
|
||
| 2 2 5 1 | 5 2 2 3 | 104 32 | (-) 32028 | 0.004036 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.009591 |
|
||
| 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | -0.003942 |
|
||
| 6 1 1 2 | 16 4 3 1 | 48 49 | (+) 33910 | -0.003348 |
|
||
| 6 1 1 2 | 14 5 3 1 | 46 50 | (+) 34022 | 0.005239 |
|
||
| 5 1 2 2 | 1 5 1 1 | 49 50 | (+) 34025 | -0.003462 |
|
||
| 2 1 5 2 | 14 4 2 1 | 113 49 | (-) 33975 | -0.003782 |
|
||
| 2 1 5 2 | 12 5 2 1 | 111 50 | (+) 34087 | -0.003636 |
|
||
| 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | 0.011539 |
|
||
| 2 1 5 2 | 13 5 2 1 | 112 50 | (-) 34088 | 0.003898 |
|
||
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.010514 |
|
||
| 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | 0.006956 |
|
||
| 6 4 1 3 | 10 4 1 1 | 10 76 | (+) 36950 | -0.006721 |
|
||
| 6 4 1 3 | 8 5 1 1 | 8 77 | (+) 37062 | -0.003852 |
|
||
| 6 4 1 3 | 14 5 1 1 | 14 77 | (+) 37068 | 0.003417 |
|
||
| 5 4 2 3 | 11 4 1 1 | 59 76 | (-) 36999 | 0.010514 |
|
||
| 5 4 2 3 | 9 5 1 1 | 57 77 | (-) 37111 | 0.006956 |
|
||
| 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | -0.004185 |
|
||
| 7 3 1 1 | 3 2 1 2 | 3 17 | (-) 42985 | -0.004333 |
|
||
| 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.010154 |
|
||
| 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 42997 | -0.004199 |
|
||
| 7 3 1 1 | 16 2 1 2 | 16 17 | (-) 42998 | -0.005136 |
|
||
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.010154 |
|
||
| 7 3 1 1 | 10 2 2 2 | 26 17 | (-) 43008 | 0.003560 |
|
||
| 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | 0.004199 |
|
||
| 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | -0.005136 |
|
||
| 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.005218 |
|
||
| 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | -0.003846 |
|
||
| 5 3 3 1 | 26 2 1 3 | 82 32 | (-) 44774 | 0.004187 |
|
||
| 3 3 5 1 | 3 1 2 2 | 102 16 | (-) 42970 | 0.003401 |
|
||
| 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | 0.004688 |
|
||
| 3 3 5 1 | 12 2 1 3 | 96 32 | (-) 44788 | -0.007176 |
|
||
| 3 3 5 1 | 14 2 1 3 | 98 32 | (-) 44790 | -0.004036 |
|
||
| 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.004079 |
|
||
| 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | 0.004547 |
|
||
| 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | 0.007176 |
|
||
| 3 3 5 1 | 9 2 2 3 | 108 32 | (-) 44800 | 0.003714 |
|
||
| 3 3 5 1 | 13 2 2 3 | 112 32 | (-) 44804 | -0.004036 |
|
||
| 7 4 1 2 | 1 4 1 1 | 1 49 | (-) 46631 | 0.010514 |
|
||
| 3 4 5 2 | 14 4 2 1 | 113 49 | (-) 46743 | 0.006956 |
|
||
| 7 1 1 3 | 16 4 2 1 | 32 57 | (+) 47574 | -0.003348 |
|
||
| 7 1 1 3 | 14 5 2 1 | 30 58 | (+) 47686 | 0.005239 |
|
||
| 7 1 1 3 | 1 5 3 1 | 33 58 | (+) 47689 | -0.003462 |
|
||
| 7 1 1 3 | 10 6 3 1 | 42 59 | (+) 47812 | 0.006721 |
|
||
| 7 1 1 3 | 2 10 3 1 | 34 63 | (+) 48260 | 0.003852 |
|
||
| 7 1 1 3 | 4 10 3 1 | 36 63 | (+) 48262 | 0.003417 |
|
||
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.009591 |
|
||
| 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | -0.003942 |
|
||
| 3 1 5 3 | 13 4 1 1 | 97 57 | (-) 47639 | -0.003782 |
|
||
| 3 1 5 3 | 11 5 1 1 | 95 58 | (+) 47751 | -0.003636 |
|
||
| 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | 0.011539 |
|
||
| 3 1 5 3 | 12 5 1 1 | 96 58 | (-) 47752 | 0.003898 |
|
||
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.010514 |
|
||
| 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | -0.006956 |
|
||
| 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | -0.004185 |
|
||
| 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | -0.003376 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | -0.003376 |
|
||
| 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | -0.009341 |
|
||
| 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | 0.004587 |
|
||
| 8 2 1 3 | 5 1 3 1 | 21 40 | (+) 56755 | 0.004859 |
|
||
| 8 2 1 3 | 7 2 2 1 | 15 41 | (+) 56821 | -0.006819 |
|
||
| 8 2 1 3 | 1 2 3 1 | 17 41 | (+) 56823 | 0.005561 |
|
||
| 8 2 1 3 | 5 3 2 1 | 13 42 | (+) 56891 | 0.003901 |
|
||
| 8 2 1 3 | 7 3 2 1 | 15 42 | (+) 56893 | -0.003395 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9680
|
||
|
||
|
||
Printed all single excitations greater than 0.199334
|
||
|
||
|
||
Printed all double excitations greater than 0.003261
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.7897 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2895 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1149 % / 0.5957 %
|
||
|
||
||T1||/||T2|| : 11.8212
|
||
|
||
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 | | 0.687036 |
|
||
| 7 3 | 1 1 | 101 | | -0.687036 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 7 4 1 2 | 7 31 | (-) 5107 | -0.003445 |
|
||
| 5 1 1 1 | 9 4 1 2 | 9 31 | (-) 5109 | 0.003480 |
|
||
| 5 1 1 1 | 23 4 3 3 | 79 58 | (-) 9769 | -0.004600 |
|
||
| 5 1 1 1 | 18 6 3 3 | 74 60 | (-) 10104 | -0.003455 |
|
||
| 6 1 2 1 | 10 4 1 3 | 94 58 | (-) 9784 | 0.004600 |
|
||
| 6 1 2 1 | 5 6 1 3 | 89 60 | (-) 10119 | 0.003455 |
|
||
| 1 1 5 1 | 19 3 2 2 | 162 30 | (-) 5092 | 0.003445 |
|
||
| 1 1 5 1 | 21 3 2 2 | 164 30 | (-) 5094 | -0.003480 |
|
||
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | -0.005049 |
|
||
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | -0.005956 |
|
||
| 5 2 1 2 | 16 3 1 1 | 16 84 | (-) 14126 | -0.012560 |
|
||
| 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | 0.006635 |
|
||
| 5 2 1 2 | 19 3 1 1 | 19 84 | (-) 14129 | 0.006531 |
|
||
| 5 2 1 2 | 4 3 3 1 | 60 84 | (-) 14170 | -0.004763 |
|
||
| 5 2 1 2 | 12 4 1 1 | 12 85 | (-) 14292 | -0.009455 |
|
||
| 5 2 1 2 | 14 4 1 1 | 14 85 | (-) 14294 | 0.007120 |
|
||
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | -0.004079 |
|
||
| 5 2 1 2 | 9 5 1 1 | 9 86 | (-) 14459 | 0.005076 |
|
||
| 5 2 1 2 | 11 5 1 1 | 11 86 | (-) 14461 | -0.004202 |
|
||
| 5 2 1 2 | 6 6 1 1 | 6 87 | (-) 14626 | 0.003797 |
|
||
| 5 2 1 2 | 8 6 1 1 | 8 87 | (-) 14628 | -0.004125 |
|
||
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.010399 |
|
||
| 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | -0.004968 |
|
||
| 5 3 1 3 | 12 4 1 1 | 12 100 | (-) 16842 | 0.004763 |
|
||
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | 0.004079 |
|
||
| 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | 0.004968 |
|
||
| 7 3 3 3 | 16 5 1 1 | 116 101 | (-) 17116 | -0.005076 |
|
||
| 7 3 3 3 | 13 6 1 1 | 113 102 | (-) 17283 | -0.003797 |
|
||
| 7 3 3 3 | 15 6 1 1 | 115 102 | (-) 17285 | 0.004125 |
|
||
| 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | 0.005413 |
|
||
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | 0.005956 |
|
||
| 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | 0.004259 |
|
||
| 1 3 5 3 | 7 3 1 1 | 123 99 | (-) 16783 | 0.012560 |
|
||
| 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | -0.004648 |
|
||
| 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | -0.006635 |
|
||
| 1 3 5 3 | 10 3 1 1 | 126 99 | (-) 16786 | -0.006531 |
|
||
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | -0.010399 |
|
||
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | 0.005049 |
|
||
| 1 3 5 3 | 3 4 1 1 | 119 100 | (-) 16949 | 0.009455 |
|
||
| 1 3 5 3 | 5 4 1 1 | 121 100 | (-) 16951 | -0.007120 |
|
||
| 1 3 5 3 | 2 5 1 1 | 118 101 | (-) 17118 | 0.004202 |
|
||
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 30217 | -0.004417 |
|
||
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.010288 |
|
||
| 6 2 1 1 | 2 2 2 2 | 18 17 | (-) 30232 | 0.003593 |
|
||
| 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | -0.004444 |
|
||
| 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | 0.005169 |
|
||
| 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.004150 |
|
||
| 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.004749 |
|
||
| 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | -0.003961 |
|
||
| 8 2 3 1 | 6 2 1 3 | 82 32 | (-) 32006 | 0.004264 |
|
||
| 2 2 5 1 | 3 1 2 2 | 102 16 | (-) 30202 | 0.003507 |
|
||
| 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | 0.004536 |
|
||
| 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.004506 |
|
||
| 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | 0.004405 |
|
||
| 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | -0.006918 |
|
||
| 2 2 5 1 | 1 2 2 3 | 100 32 | (-) 32024 | 0.003711 |
|
||
| 2 2 5 1 | 5 2 2 3 | 104 32 | (-) 32028 | 0.003961 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.009863 |
|
||
| 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | -0.003941 |
|
||
| 6 1 1 2 | 14 5 3 1 | 46 50 | (+) 34022 | 0.005145 |
|
||
| 2 1 5 2 | 5 4 1 1 | 89 49 | (-) 33951 | -0.003486 |
|
||
| 2 1 5 2 | 14 4 2 1 | 113 49 | (-) 33975 | -0.003956 |
|
||
| 2 1 5 2 | 3 5 1 1 | 87 50 | (-) 34063 | 0.005270 |
|
||
| 2 1 5 2 | 12 5 2 1 | 111 50 | (+) 34087 | -0.004163 |
|
||
| 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | 0.011894 |
|
||
| 2 1 5 2 | 13 5 2 1 | 112 50 | (-) 34088 | 0.003909 |
|
||
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.010368 |
|
||
| 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | 0.006882 |
|
||
| 6 4 1 3 | 10 4 1 1 | 10 76 | (-) 36950 | -0.003412 |
|
||
| 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | -0.004178 |
|
||
| 7 3 1 1 | 3 2 1 2 | 3 17 | (-) 42985 | 0.004417 |
|
||
| 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | 0.004150 |
|
||
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | -0.010288 |
|
||
| 7 3 1 1 | 10 2 2 2 | 26 17 | (-) 43008 | -0.003593 |
|
||
| 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | -0.004444 |
|
||
| 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | 0.005169 |
|
||
| 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | 0.004749 |
|
||
| 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | 0.003961 |
|
||
| 5 3 3 1 | 26 2 1 3 | 82 32 | (-) 44774 | -0.004264 |
|
||
| 3 3 5 1 | 3 1 2 2 | 102 16 | (-) 42970 | -0.003507 |
|
||
| 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | -0.004536 |
|
||
| 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | -0.004506 |
|
||
| 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | -0.004405 |
|
||
| 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | -0.006918 |
|
||
| 3 3 5 1 | 9 2 2 3 | 108 32 | (-) 44800 | -0.003711 |
|
||
| 3 3 5 1 | 13 2 2 3 | 112 32 | (-) 44804 | 0.003961 |
|
||
| 5 4 3 2 | 18 3 1 1 | 74 48 | (-) 46590 | -0.003412 |
|
||
| 7 1 1 3 | 14 4 3 1 | 46 57 | (-) 47588 | 0.003486 |
|
||
| 7 1 1 3 | 14 5 2 1 | 30 58 | (+) 47686 | -0.005145 |
|
||
| 7 1 1 3 | 12 5 3 1 | 44 58 | (-) 47700 | -0.005270 |
|
||
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | 0.009863 |
|
||
| 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | 0.003941 |
|
||
| 3 1 5 3 | 13 4 1 1 | 97 57 | (-) 47639 | 0.003956 |
|
||
| 3 1 5 3 | 11 5 1 1 | 95 58 | (+) 47751 | 0.004163 |
|
||
| 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | -0.011894 |
|
||
| 3 1 5 3 | 12 5 1 1 | 96 58 | (-) 47752 | -0.003909 |
|
||
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | 0.010368 |
|
||
| 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | 0.006882 |
|
||
| 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | 0.004178 |
|
||
| 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | 0.004816 |
|
||
| 7 4 2 1 | 9 8 1 3 | 33 24 | (-) 55615 | 0.005520 |
|
||
| 6 4 3 1 | 1 8 1 3 | 41 24 | (-) 55623 | 0.004016 |
|
||
| 4 4 5 1 | 8 8 1 3 | 64 24 | (-) 55646 | -0.006141 |
|
||
| 4 4 5 1 | 3 8 2 3 | 67 24 | (-) 55649 | 0.005749 |
|
||
| 8 3 1 2 | 7 1 2 1 | 15 25 | (+) 55669 | 0.004432 |
|
||
| 8 3 1 2 | 7 1 2 1 | 15 25 | (-) 55669 | 0.006220 |
|
||
| 8 3 1 2 | 8 1 2 1 | 16 25 | (-) 55670 | 0.004312 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | -0.004816 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 40 | (-) 56735 | -0.005520 |
|
||
| 8 2 1 3 | 1 1 2 1 | 9 40 | (-) 56743 | -0.004016 |
|
||
| 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | 0.005413 |
|
||
| 8 2 1 3 | 1 1 3 1 | 17 40 | (-) 56751 | 0.006141 |
|
||
| 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | 0.004259 |
|
||
| 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | -0.004648 |
|
||
| 8 2 1 3 | 4 1 3 1 | 20 40 | (-) 56754 | -0.005749 |
|
||
| 6 2 3 3 | 15 1 1 1 | 55 40 | (+) 56789 | -0.004432 |
|
||
| 6 2 3 3 | 15 1 1 1 | 55 40 | (-) 56789 | -0.006220 |
|
||
| 6 2 3 3 | 16 1 1 1 | 56 40 | (-) 56790 | -0.004312 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9737
|
||
|
||
|
||
Printed all single excitations greater than 0.199288
|
||
|
||
|
||
Printed all double excitations greater than 0.003372
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.204353
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.204519 5.565244
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.204519
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.204518 5.565230
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 1 -109.253065092093379
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.5652 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3364 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1694 % / 0.4942 %
|
||
|
||
||T1||/||T2|| : 12.2351
|
||
|
||
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 | | 0.683036 |
|
||
| 7 3 | 1 1 | 101 | | 0.683036 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 7 4 1 2 | 7 31 | (-) 5107 | 0.003511 |
|
||
| 5 1 1 1 | 9 4 1 2 | 9 31 | (-) 5109 | -0.003513 |
|
||
| 5 1 1 1 | 23 4 3 3 | 79 58 | (-) 9769 | -0.004596 |
|
||
| 5 1 1 1 | 18 6 3 3 | 74 60 | (-) 10104 | -0.003475 |
|
||
| 6 1 2 1 | 10 4 1 3 | 94 58 | (-) 9784 | -0.004596 |
|
||
| 6 1 2 1 | 5 6 1 3 | 89 60 | (-) 10119 | -0.003475 |
|
||
| 1 1 5 1 | 19 3 2 2 | 162 30 | (-) 5092 | 0.003511 |
|
||
| 1 1 5 1 | 21 3 2 2 | 164 30 | (-) 5094 | -0.003513 |
|
||
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | -0.005388 |
|
||
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | 0.008021 |
|
||
| 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | -0.004846 |
|
||
| 5 2 1 2 | 4 3 3 1 | 60 84 | (-) 14170 | -0.003978 |
|
||
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | -0.004305 |
|
||
| 1 2 5 2 | 2 2 1 1 | 118 83 | (+) 14058 | -0.003374 |
|
||
| 1 2 5 2 | 27 2 1 1 | 143 83 | (-) 14083 | -0.003902 |
|
||
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.010694 |
|
||
| 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | -0.005177 |
|
||
| 5 3 1 3 | 14 3 3 1 | 70 99 | (+) 16730 | 0.003374 |
|
||
| 5 3 1 3 | 12 4 1 1 | 12 100 | (-) 16842 | -0.003978 |
|
||
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | -0.004305 |
|
||
| 6 3 2 3 | 11 3 1 1 | 95 99 | (-) 16755 | -0.003902 |
|
||
| 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | -0.005177 |
|
||
| 7 3 3 3 | 16 5 1 1 | 116 101 | (+) 17116 | -0.003897 |
|
||
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | 0.008021 |
|
||
| 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | 0.009342 |
|
||
| 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | -0.004591 |
|
||
| 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | -0.004846 |
|
||
| 1 3 5 3 | 10 3 1 1 | 126 99 | (+) 16786 | -0.004864 |
|
||
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | 0.010694 |
|
||
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | -0.005388 |
|
||
| 1 3 5 3 | 3 4 1 1 | 119 100 | (+) 16949 | 0.006804 |
|
||
| 1 3 5 3 | 5 4 1 1 | 121 100 | (+) 16951 | -0.005554 |
|
||
| 1 3 5 3 | 2 5 1 1 | 118 101 | (+) 17118 | 0.003391 |
|
||
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 30217 | -0.004333 |
|
||
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.010146 |
|
||
| 6 2 1 1 | 2 2 2 2 | 18 17 | (-) 30232 | 0.003558 |
|
||
| 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | -0.004198 |
|
||
| 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | 0.005135 |
|
||
| 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.010146 |
|
||
| 6 2 1 1 | 10 2 3 2 | 42 17 | (-) 30256 | -0.004198 |
|
||
| 6 2 1 1 | 11 2 3 2 | 43 17 | (-) 30257 | -0.005135 |
|
||
| 6 2 1 1 | 9 3 1 3 | 9 33 | (-) 32047 | -0.007170 |
|
||
| 6 2 1 1 | 11 3 1 3 | 11 33 | (-) 32049 | -0.004037 |
|
||
| 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.005212 |
|
||
| 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | -0.003843 |
|
||
| 8 2 3 1 | 6 2 1 3 | 82 32 | (-) 32006 | 0.004185 |
|
||
| 2 2 5 1 | 3 1 2 2 | 102 16 | (-) 30202 | 0.003400 |
|
||
| 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | 0.004685 |
|
||
| 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.004074 |
|
||
| 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | 0.004540 |
|
||
| 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | -0.007170 |
|
||
| 2 2 5 1 | 1 2 2 3 | 100 32 | (-) 32024 | 0.003713 |
|
||
| 2 2 5 1 | 5 2 2 3 | 104 32 | (-) 32028 | 0.004037 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.009579 |
|
||
| 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | -0.003938 |
|
||
| 6 1 1 2 | 16 4 3 1 | 48 49 | (+) 33910 | -0.003348 |
|
||
| 6 1 1 2 | 14 5 3 1 | 46 50 | (+) 34022 | 0.005238 |
|
||
| 5 1 2 2 | 1 5 1 1 | 49 50 | (+) 34025 | -0.003461 |
|
||
| 2 1 5 2 | 14 4 2 1 | 113 49 | (-) 33975 | -0.003777 |
|
||
| 2 1 5 2 | 12 5 2 1 | 111 50 | (+) 34087 | -0.003626 |
|
||
| 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | 0.011529 |
|
||
| 2 1 5 2 | 13 5 2 1 | 112 50 | (-) 34088 | 0.003894 |
|
||
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.010508 |
|
||
| 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | 0.006954 |
|
||
| 6 4 1 3 | 10 4 1 1 | 10 76 | (+) 36950 | -0.006714 |
|
||
| 6 4 1 3 | 8 5 1 1 | 8 77 | (+) 37062 | -0.003850 |
|
||
| 6 4 1 3 | 14 5 1 1 | 14 77 | (+) 37068 | 0.003415 |
|
||
| 5 4 2 3 | 11 4 1 1 | 59 76 | (-) 36999 | 0.010508 |
|
||
| 5 4 2 3 | 9 5 1 1 | 57 77 | (-) 37111 | 0.006954 |
|
||
| 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | -0.004183 |
|
||
| 7 3 1 1 | 3 2 1 2 | 3 17 | (-) 42985 | -0.004333 |
|
||
| 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.010146 |
|
||
| 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 42997 | -0.004198 |
|
||
| 7 3 1 1 | 16 2 1 2 | 16 17 | (-) 42998 | -0.005135 |
|
||
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.010146 |
|
||
| 7 3 1 1 | 10 2 2 2 | 26 17 | (-) 43008 | 0.003558 |
|
||
| 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | 0.004198 |
|
||
| 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | -0.005135 |
|
||
| 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.005212 |
|
||
| 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | -0.003843 |
|
||
| 5 3 3 1 | 26 2 1 3 | 82 32 | (-) 44774 | 0.004185 |
|
||
| 3 3 5 1 | 3 1 2 2 | 102 16 | (-) 42970 | 0.003400 |
|
||
| 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | 0.004685 |
|
||
| 3 3 5 1 | 12 2 1 3 | 96 32 | (-) 44788 | -0.007170 |
|
||
| 3 3 5 1 | 14 2 1 3 | 98 32 | (-) 44790 | -0.004037 |
|
||
| 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.004074 |
|
||
| 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | 0.004540 |
|
||
| 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | 0.007170 |
|
||
| 3 3 5 1 | 9 2 2 3 | 108 32 | (-) 44800 | 0.003713 |
|
||
| 3 3 5 1 | 13 2 2 3 | 112 32 | (-) 44804 | -0.004037 |
|
||
| 7 4 1 2 | 1 4 1 1 | 1 49 | (-) 46631 | 0.010508 |
|
||
| 3 4 5 2 | 14 4 2 1 | 113 49 | (-) 46743 | 0.006954 |
|
||
| 7 1 1 3 | 16 4 2 1 | 32 57 | (+) 47574 | -0.003348 |
|
||
| 7 1 1 3 | 14 5 2 1 | 30 58 | (+) 47686 | 0.005238 |
|
||
| 7 1 1 3 | 1 5 3 1 | 33 58 | (+) 47689 | -0.003461 |
|
||
| 7 1 1 3 | 10 6 3 1 | 42 59 | (+) 47812 | 0.006714 |
|
||
| 7 1 1 3 | 2 10 3 1 | 34 63 | (+) 48260 | 0.003850 |
|
||
| 7 1 1 3 | 4 10 3 1 | 36 63 | (+) 48262 | 0.003415 |
|
||
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.009579 |
|
||
| 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | -0.003938 |
|
||
| 3 1 5 3 | 13 4 1 1 | 97 57 | (-) 47639 | -0.003777 |
|
||
| 3 1 5 3 | 11 5 1 1 | 95 58 | (+) 47751 | -0.003626 |
|
||
| 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | 0.011529 |
|
||
| 3 1 5 3 | 12 5 1 1 | 96 58 | (-) 47752 | 0.003894 |
|
||
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.010508 |
|
||
| 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | -0.006954 |
|
||
| 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | -0.004183 |
|
||
| 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | -0.003374 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | -0.003374 |
|
||
| 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | -0.009342 |
|
||
| 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | 0.004591 |
|
||
| 8 2 1 3 | 5 1 3 1 | 21 40 | (+) 56755 | 0.004864 |
|
||
| 8 2 1 3 | 7 2 2 1 | 15 41 | (+) 56821 | -0.006804 |
|
||
| 8 2 1 3 | 1 2 3 1 | 17 41 | (+) 56823 | 0.005554 |
|
||
| 8 2 1 3 | 5 3 2 1 | 13 42 | (+) 56891 | 0.003897 |
|
||
| 8 2 1 3 | 7 3 2 1 | 15 42 | (+) 56893 | -0.003391 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9680
|
||
|
||
|
||
Printed all single excitations greater than 0.199335
|
||
|
||
|
||
Printed all double excitations greater than 0.003258
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.757551
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2874474906 7.8218441082
|
||
2 0.6038875714 16.4326167241
|
||
3 0.7262228439 19.7615288267
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -109.170136058128023
|
||
@@ 6 2 -108.853695977409743
|
||
@@ 6 3 -108.731360704902301
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.8218 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.3320 %
|
||
|
||
Double Excitation Contribution : 7.6680 %
|
||
|
||
||T1||/||T2|| : 3.4700
|
||
|
||
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 | | 0.942281 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 17 9 1 3 | 133 39 | 6593 | -0.059145 |
|
||
| 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.101948 |
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.162096 |
|
||
| 6 1 3 3 | 1 11 1 1 | 41 64 | 50635 | 0.061798 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9653
|
||
|
||
Printed all single excitations greater than 0.192179
|
||
|
||
Printed all double excitations greater than 0.055382
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.4326 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.6240 %
|
||
|
||
Double Excitation Contribution : 6.3760 %
|
||
|
||
||T1||/||T2|| : 3.8319
|
||
|
||
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 | | 0.948884 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 3 2 | 4 11 1 1 | 104 56 | 9454 | -0.064162 |
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.065767 |
|
||
| 6 1 1 1 | 12 22 1 2 | 12 49 | 24524 | 0.052873 |
|
||
| 6 1 1 1 | 4 18 1 3 | 4 72 | 27138 | -0.057558 |
|
||
| 6 1 1 1 | 3 18 2 3 | 19 72 | 27153 | -0.053679 |
|
||
| 5 1 2 1 | 14 18 1 3 | 62 72 | 27196 | -0.064637 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9602
|
||
|
||
Printed all single excitations greater than 0.193519
|
||
|
||
Printed all double excitations greater than 0.050502
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.7615 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 35.7660 %
|
||
|
||
Double Excitation Contribution : 64.2340 %
|
||
|
||
||T1||/||T2|| : 0.7462
|
||
|
||
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 | | -0.289814 |
|
||
| 6 1 | 1 2 | 17 | | -0.450758 |
|
||
| 6 1 | 2 3 | 34 | | 0.165499 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | -0.184122 |
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | -0.572023 |
|
||
| 6 1 3 3 | 1 11 1 1 | 41 64 | 50635 | -0.435153 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9301
|
||
|
||
Printed all single excitations greater than 0.119609
|
||
|
||
Printed all double excitations greater than 0.160292
|
||
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= 0.726223
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.287591 7.825747
|
||
2 0.604244 16.442324
|
||
3 0.727218 19.788613
|
||
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= 0.727218
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.287587 7.825637
|
||
2 0.604234 16.442052
|
||
3 0.727187 19.787757
|
||
|
||
Converged root to diff. 0.000031 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 3 -108.730396843874701
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.8256 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.3576 %
|
||
|
||
Double Excitation Contribution : 7.6424 %
|
||
|
||
||T1||/||T2|| : 3.4763
|
||
|
||
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 | | 0.942411 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 17 9 1 3 | 133 39 | 6593 | -0.059063 |
|
||
| 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.101720 |
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.161765 |
|
||
| 6 1 3 3 | 1 11 1 1 | 41 64 | 50635 | 0.061663 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9654
|
||
|
||
Printed all single excitations greater than 0.192206
|
||
|
||
Printed all double excitations greater than 0.055290
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.4421 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.6450 %
|
||
|
||
Double Excitation Contribution : 6.3550 %
|
||
|
||
||T1||/||T2|| : 3.8387
|
||
|
||
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 | | 0.948990 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 3 2 | 4 11 1 1 | 104 56 | 9454 | -0.064114 |
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.065450 |
|
||
| 6 1 1 1 | 12 22 1 2 | 12 49 | 24524 | 0.052667 |
|
||
| 6 1 1 1 | 4 18 1 3 | 4 72 | 27138 | -0.057408 |
|
||
| 6 1 1 1 | 3 18 2 3 | 19 72 | 27153 | -0.053523 |
|
||
| 5 1 2 1 | 14 18 1 3 | 62 72 | 27196 | -0.064555 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9602
|
||
|
||
Printed all single excitations greater than 0.193541
|
||
|
||
Printed all double excitations greater than 0.050418
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.7878 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 36.2979 %
|
||
|
||
Double Excitation Contribution : 63.7021 %
|
||
|
||
||T1||/||T2|| : 0.7549
|
||
|
||
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 | | -0.293925 |
|
||
| 6 1 | 1 2 | 17 | | -0.451138 |
|
||
| 6 1 | 2 3 | 34 | | 0.174689 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | -0.183359 |
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | -0.569745 |
|
||
| 6 1 3 3 | 1 11 1 1 | 41 64 | 50635 | -0.433077 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9307
|
||
|
||
Printed all single excitations greater than 0.120495
|
||
|
||
Printed all double excitations greater than 0.159627
|
||
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= 0.604234
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.288126 7.840318
|
||
2 0.605537 16.477487
|
||
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= 0.605537
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.288121 7.840185
|
||
2 0.605525 16.477169
|
||
|
||
Converged root to diff. 0.000012 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 2 -108.852058704625520
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.8402 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.4530 %
|
||
|
||
Double Excitation Contribution : 7.5470 %
|
||
|
||
||T1||/||T2|| : 3.5000
|
||
|
||
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 | | 0.942895 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 17 9 1 3 | 133 39 | 6593 | -0.058770 |
|
||
| 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.100838 |
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.160539 |
|
||
| 6 1 3 3 | 1 11 1 1 | 41 64 | 50635 | 0.061188 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9655
|
||
|
||
Printed all single excitations greater than 0.192305
|
||
|
||
Printed all double excitations greater than 0.054944
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.4772 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.7245 %
|
||
|
||
Double Excitation Contribution : 6.2755 %
|
||
|
||
||T1||/||T2|| : 3.8646
|
||
|
||
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 | | 0.949385 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 3 2 | 4 11 1 1 | 104 56 | 9454 | -0.063831 |
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.064272 |
|
||
| 6 1 1 1 | 12 22 1 2 | 12 49 | 24524 | 0.051920 |
|
||
| 6 1 1 1 | 4 18 1 3 | 4 72 | 27138 | -0.056868 |
|
||
| 6 1 1 1 | 3 18 2 3 | 19 72 | 27153 | -0.052959 |
|
||
| 5 1 2 1 | 14 18 1 3 | 62 72 | 27196 | -0.064257 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9604
|
||
|
||
Printed all single excitations greater than 0.193623
|
||
|
||
Printed all double excitations greater than 0.050102
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.288121
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.289378 7.874380
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.289378
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.289374 7.874273
|
||
|
||
Converged root to diff. 0.000004 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 1 -109.168209331146826
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.8743 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.6541 %
|
||
|
||
Double Excitation Contribution : 7.3459 %
|
||
|
||
||T1||/||T2|| : 3.5515
|
||
|
||
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 | | 0.943907 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 17 9 1 3 | 133 39 | 6593 | -0.058108 |
|
||
| 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.098990 |
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.157944 |
|
||
| 6 1 3 3 | 1 11 1 1 | 41 64 | 50635 | 0.060151 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9658
|
||
|
||
Printed all single excitations greater than 0.192514
|
||
|
||
Printed all double excitations greater than 0.054207
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.743683
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2421015504 6.5879183066
|
||
2 0.5889192645 16.0253083757
|
||
3 0.6807788348 18.5249344364
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -109.215481998344586
|
||
@@ 6 2 -108.868664284249022
|
||
@@ 6 3 -108.776804713952700
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.5879 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3525 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3060 % / 1.3415 %
|
||
|
||
||T1||/||T2|| : 7.7265
|
||
|
||
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 | | 0.969199 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.059226 |
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | 0.033648 |
|
||
| 6 1 3 3 | 1 11 1 1 | 41 64 | (+) 50635 | -0.031514 |
|
||
| 6 1 3 3 | 1 11 1 1 | 41 64 | (-) 50635 | -0.026345 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9725
|
||
|
||
|
||
Printed all single excitations greater than 0.198346
|
||
|
||
|
||
Printed all double excitations greater than 0.025671
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.0253 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1702 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3253 % / 1.5045 %
|
||
|
||
||T1||/||T2|| : 7.3247
|
||
|
||
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 | | 0.948770 |
|
||
| 5 2 | 3 1 | 51 | | -0.258893 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | -0.040797 |
|
||
| 6 1 1 1 | 12 22 1 2 | 12 49 | (-) 24524 | 0.027992 |
|
||
| 6 1 1 1 | 4 18 1 3 | 4 72 | (-) 27138 | 0.028767 |
|
||
| 6 3 3 1 | 9 9 1 3 | 49 39 | (-) 48843 | -0.031870 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9856
|
||
|
||
|
||
Printed all single excitations greater than 0.198162
|
||
|
||
|
||
Printed all double excitations greater than 0.027054
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.5249 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 18.5504 %
|
||
|
||
Double Excitation Contribution (+/-): 14.6751 % / 66.7745 %
|
||
|
||
||T1||/||T2|| : 0.4772
|
||
|
||
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 | | 0.301425 |
|
||
| 6 1 | 1 2 | 17 | | -0.253804 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | 0.499045 |
|
||
| 6 1 3 3 | 1 11 1 1 | 41 64 | (+) 50635 | 0.358809 |
|
||
| 6 1 3 3 | 1 11 1 1 | 41 64 | (-) 50635 | 0.563792 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9225
|
||
|
||
|
||
Printed all single excitations greater than 0.086140
|
||
|
||
|
||
Printed all double excitations greater than 0.180499
|
||
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= 0.680779
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.242405 6.596189
|
||
2 0.589587 16.043483
|
||
3 0.683132 18.588968
|
||
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= 0.683132
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.242399 6.596022
|
||
2 0.589569 16.042988
|
||
3 0.683058 18.586967
|
||
|
||
Converged root to diff. 0.000074 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 3 -108.774525071133141
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.5960 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3609 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3044 % / 1.3346 %
|
||
|
||
||T1||/||T2|| : 7.7466
|
||
|
||
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 | | 0.969229 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.059014 |
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | 0.033590 |
|
||
| 6 1 3 3 | 1 11 1 1 | 41 64 | (+) 50635 | -0.031395 |
|
||
| 6 1 3 3 | 1 11 1 1 | 41 64 | (-) 50635 | -0.026197 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9725
|
||
|
||
|
||
Printed all single excitations greater than 0.198354
|
||
|
||
|
||
Printed all double excitations greater than 0.025605
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.0430 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1861 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3230 % / 1.4909 %
|
||
|
||
||T1||/||T2|| : 7.3574
|
||
|
||
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 | | 0.948744 |
|
||
| 5 2 | 3 1 | 51 | | -0.259152 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | -0.040274 |
|
||
| 6 1 1 1 | 12 22 1 2 | 12 49 | (-) 24524 | 0.027767 |
|
||
| 6 1 1 1 | 4 18 1 3 | 4 72 | (-) 27138 | 0.028604 |
|
||
| 6 3 3 1 | 9 9 1 3 | 49 39 | (-) 48843 | -0.031665 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9856
|
||
|
||
|
||
Printed all single excitations greater than 0.198178
|
||
|
||
|
||
Printed all double excitations greater than 0.026936
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.5870 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 19.2324 %
|
||
|
||
Double Excitation Contribution (+/-): 14.4100 % / 66.3576 %
|
||
|
||
||T1||/||T2|| : 0.4880
|
||
|
||
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 | | 0.309001 |
|
||
| 6 1 | 1 2 | 17 | | -0.257452 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | 0.496033 |
|
||
| 6 1 3 3 | 1 11 1 1 | 41 64 | (+) 50635 | 0.355356 |
|
||
| 6 1 3 3 | 1 11 1 1 | 41 64 | (-) 50635 | 0.562786 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9224
|
||
|
||
|
||
Printed all single excitations greater than 0.087710
|
||
|
||
|
||
Printed all double excitations greater than 0.179742
|
||
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= 0.589569
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.242827 6.607647
|
||
2 0.590488 16.067982
|
||
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= 0.590488
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.242824 6.607587
|
||
2 0.590481 16.067807
|
||
|
||
Converged root to diff. 0.000006 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 2 -108.867102478823739
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.6076 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3731 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3023 % / 1.3246 %
|
||
|
||
||T1||/||T2|| : 7.7759
|
||
|
||
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 | | 0.969273 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.058686 |
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | 0.033512 |
|
||
| 6 1 3 3 | 1 11 1 1 | 41 64 | (+) 50635 | -0.031215 |
|
||
| 6 1 3 3 | 1 11 1 1 | 41 64 | (-) 50635 | -0.025986 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9725
|
||
|
||
|
||
Printed all single excitations greater than 0.198366
|
||
|
||
|
||
Printed all double excitations greater than 0.025510
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.0678 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2083 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3200 % / 1.4717 %
|
||
|
||
||T1||/||T2|| : 7.4035
|
||
|
||
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 | | 0.948716 |
|
||
| 5 2 | 3 1 | 51 | | -0.259487 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | -0.039571 |
|
||
| 6 1 1 1 | 12 22 1 2 | 12 49 | (-) 24524 | 0.027492 |
|
||
| 6 1 1 1 | 4 18 1 3 | 4 72 | (-) 27138 | 0.028381 |
|
||
| 6 3 3 1 | 9 9 1 3 | 49 39 | (-) 48843 | -0.031247 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9856
|
||
|
||
|
||
Printed all single excitations greater than 0.198200
|
||
|
||
|
||
Printed all double excitations greater than 0.026771
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.242824
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.244230 6.645844
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.244230
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.244228 6.645772
|
||
|
||
Converged root to diff. 0.000003 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 1 -109.213355925869479
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.6458 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4118 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2955 % / 1.2927 %
|
||
|
||
||T1||/||T2|| : 7.8717
|
||
|
||
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 | | 0.969421 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.057659 |
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | 0.033226 |
|
||
| 6 1 3 3 | 1 11 1 1 | 41 64 | (+) 50635 | -0.030650 |
|
||
| 6 1 3 3 | 1 11 1 1 | 41 64 | (-) 50635 | -0.025308 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9725
|
||
|
||
|
||
Printed all single excitations greater than 0.198405
|
||
|
||
|
||
Printed all double excitations greater than 0.025205
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.757551
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2874474906 7.8218441082
|
||
2 0.6038875714 16.4326167241
|
||
3 0.7262228439 19.7615288267
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -109.170136058128037
|
||
@@ 7 2 -108.853695977409743
|
||
@@ 7 3 -108.731360704902315
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.8218 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.3320 %
|
||
|
||
Double Excitation Contribution : 7.6680 %
|
||
|
||
||T1||/||T2|| : 3.4700
|
||
|
||
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 | | 0.942281 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 1 | 17 9 1 3 | 133 39 | 6593 | -0.059145 |
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.162096 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.101948 |
|
||
| 6 2 3 1 | 9 9 1 3 | 49 39 | 48843 | 0.061798 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9653
|
||
|
||
Printed all single excitations greater than 0.192179
|
||
|
||
Printed all double excitations greater than 0.055382
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.4326 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.6240 %
|
||
|
||
Double Excitation Contribution : 6.3760 %
|
||
|
||
||T1||/||T2|| : 3.8319
|
||
|
||
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 | | 0.948884 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 14 2 1 | 34 67 | 11254 | -0.064162 |
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.065767 |
|
||
| 7 1 1 1 | 12 22 1 2 | 12 49 | 32504 | 0.052873 |
|
||
| 7 2 1 2 | 14 3 2 1 | 30 84 | 36512 | -0.064637 |
|
||
| 3 2 5 2 | 2 2 1 1 | 86 83 | 36454 | -0.053679 |
|
||
| 3 2 5 2 | 2 2 2 1 | 101 83 | 36469 | -0.057558 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9602
|
||
|
||
Printed all single excitations greater than 0.193519
|
||
|
||
Printed all double excitations greater than 0.050502
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.7615 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 35.7660 %
|
||
|
||
Double Excitation Contribution : 64.2340 %
|
||
|
||
||T1||/||T2|| : 0.7462
|
||
|
||
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 | | -0.289814 |
|
||
| 7 1 | 1 2 | 17 | | -0.450758 |
|
||
| 7 1 | 2 3 | 34 | | 0.165499 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | -0.572023 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | -0.184122 |
|
||
| 6 2 3 1 | 9 9 1 3 | 49 39 | 48843 | -0.435153 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9301
|
||
|
||
Printed all single excitations greater than 0.119609
|
||
|
||
Printed all double excitations greater than 0.160292
|
||
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= 0.726223
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.287591 7.825747
|
||
2 0.604244 16.442324
|
||
3 0.727218 19.788613
|
||
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= 0.727218
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.287587 7.825637
|
||
2 0.604234 16.442052
|
||
3 0.727187 19.787757
|
||
|
||
Converged root to diff. 0.000031 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 3 -108.730396843874715
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.8256 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.3576 %
|
||
|
||
Double Excitation Contribution : 7.6424 %
|
||
|
||
||T1||/||T2|| : 3.4763
|
||
|
||
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 | | 0.942411 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 1 | 17 9 1 3 | 133 39 | 6593 | -0.059063 |
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.161765 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.101720 |
|
||
| 6 2 3 1 | 9 9 1 3 | 49 39 | 48843 | 0.061663 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9654
|
||
|
||
Printed all single excitations greater than 0.192206
|
||
|
||
Printed all double excitations greater than 0.055290
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.4421 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.6450 %
|
||
|
||
Double Excitation Contribution : 6.3550 %
|
||
|
||
||T1||/||T2|| : 3.8387
|
||
|
||
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 | | 0.948990 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 14 2 1 | 34 67 | 11254 | -0.064114 |
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.065450 |
|
||
| 7 1 1 1 | 12 22 1 2 | 12 49 | 32504 | 0.052667 |
|
||
| 7 2 1 2 | 14 3 2 1 | 30 84 | 36512 | -0.064555 |
|
||
| 3 2 5 2 | 2 2 1 1 | 86 83 | 36454 | -0.053523 |
|
||
| 3 2 5 2 | 2 2 2 1 | 101 83 | 36469 | -0.057408 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9602
|
||
|
||
Printed all single excitations greater than 0.193541
|
||
|
||
Printed all double excitations greater than 0.050418
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.7878 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 36.2979 %
|
||
|
||
Double Excitation Contribution : 63.7021 %
|
||
|
||
||T1||/||T2|| : 0.7549
|
||
|
||
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 | | -0.293925 |
|
||
| 7 1 | 1 2 | 17 | | -0.451138 |
|
||
| 7 1 | 2 3 | 34 | | 0.174689 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | -0.569745 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | -0.183359 |
|
||
| 6 2 3 1 | 9 9 1 3 | 49 39 | 48843 | -0.433077 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9307
|
||
|
||
Printed all single excitations greater than 0.120495
|
||
|
||
Printed all double excitations greater than 0.159627
|
||
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= 0.604234
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.288126 7.840318
|
||
2 0.605537 16.477487
|
||
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= 0.605537
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.288121 7.840185
|
||
2 0.605525 16.477169
|
||
|
||
Converged root to diff. 0.000012 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 2 -108.852058704625534
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.8402 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.4530 %
|
||
|
||
Double Excitation Contribution : 7.5470 %
|
||
|
||
||T1||/||T2|| : 3.5000
|
||
|
||
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 | | 0.942895 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 1 | 17 9 1 3 | 133 39 | 6593 | -0.058770 |
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.160539 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.100838 |
|
||
| 6 2 3 1 | 9 9 1 3 | 49 39 | 48843 | 0.061188 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9655
|
||
|
||
Printed all single excitations greater than 0.192305
|
||
|
||
Printed all double excitations greater than 0.054944
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.4772 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.7245 %
|
||
|
||
Double Excitation Contribution : 6.2755 %
|
||
|
||
||T1||/||T2|| : 3.8646
|
||
|
||
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 | | 0.949385 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 14 2 1 | 34 67 | 11254 | -0.063831 |
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.064272 |
|
||
| 7 1 1 1 | 12 22 1 2 | 12 49 | 32504 | 0.051920 |
|
||
| 7 2 1 2 | 14 3 2 1 | 30 84 | 36512 | -0.064257 |
|
||
| 3 2 5 2 | 2 2 1 1 | 86 83 | 36454 | -0.052959 |
|
||
| 3 2 5 2 | 2 2 2 1 | 101 83 | 36469 | -0.056868 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9604
|
||
|
||
Printed all single excitations greater than 0.193623
|
||
|
||
Printed all double excitations greater than 0.050102
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.288121
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.289378 7.874380
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.289378
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.289374 7.874273
|
||
|
||
Converged root to diff. 0.000004 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 1 -109.168209331146841
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.8743 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.6541 %
|
||
|
||
Double Excitation Contribution : 7.3459 %
|
||
|
||
||T1||/||T2|| : 3.5515
|
||
|
||
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 | | 0.943907 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 1 | 17 9 1 3 | 133 39 | 6593 | -0.058108 |
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.157944 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.098990 |
|
||
| 6 2 3 1 | 9 9 1 3 | 49 39 | 48843 | 0.060151 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9658
|
||
|
||
Printed all single excitations greater than 0.192514
|
||
|
||
Printed all double excitations greater than 0.054207
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.743683
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2421015504 6.5879183066
|
||
2 0.5889192645 16.0253083757
|
||
3 0.6807788348 18.5249344364
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -109.215481998344600
|
||
@@ 7 2 -108.868664284249036
|
||
@@ 7 3 -108.776804713952700
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.5879 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3525 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3060 % / 1.3415 %
|
||
|
||
||T1||/||T2|| : 7.7265
|
||
|
||
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 | | 0.969199 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | 0.033648 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | (+) 9505 | 0.031514 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.059226 |
|
||
| 6 2 3 1 | 9 9 1 3 | 49 39 | (-) 48843 | -0.026345 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9725
|
||
|
||
|
||
Printed all single excitations greater than 0.198346
|
||
|
||
|
||
Printed all double excitations greater than 0.025671
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.0253 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1702 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3253 % / 1.5045 %
|
||
|
||
||T1||/||T2|| : 7.3247
|
||
|
||
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 | | 0.948770 |
|
||
| 5 3 | 3 1 | 59 | | -0.258893 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | -0.040797 |
|
||
| 7 1 1 1 | 12 22 1 2 | 12 49 | (-) 32504 | 0.027992 |
|
||
| 3 2 5 2 | 2 2 2 1 | 101 83 | (-) 36469 | 0.028767 |
|
||
| 6 1 3 2 | 1 19 1 1 | 41 64 | (-) 50635 | -0.031870 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9856
|
||
|
||
|
||
Printed all single excitations greater than 0.198162
|
||
|
||
|
||
Printed all double excitations greater than 0.027054
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.5249 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 18.5504 %
|
||
|
||
Double Excitation Contribution (+/-): 14.6751 % / 66.7745 %
|
||
|
||
||T1||/||T2|| : 0.4772
|
||
|
||
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 | | 0.301425 |
|
||
| 7 1 | 1 2 | 17 | | -0.253804 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | 0.499045 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | (+) 9505 | -0.358809 |
|
||
| 6 2 3 1 | 9 9 1 3 | 49 39 | (-) 48843 | 0.563792 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9225
|
||
|
||
|
||
Printed all single excitations greater than 0.086140
|
||
|
||
|
||
Printed all double excitations greater than 0.180499
|
||
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= 0.680779
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.242405 6.596189
|
||
2 0.589587 16.043483
|
||
3 0.683132 18.588968
|
||
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= 0.683132
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.242399 6.596022
|
||
2 0.589569 16.042988
|
||
3 0.683058 18.586967
|
||
|
||
Converged root to diff. 0.000074 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 3 -108.774525071133155
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.5960 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3609 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3044 % / 1.3346 %
|
||
|
||
||T1||/||T2|| : 7.7466
|
||
|
||
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 | | 0.969229 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | 0.033590 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | (+) 9505 | 0.031395 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.059014 |
|
||
| 6 2 3 1 | 9 9 1 3 | 49 39 | (-) 48843 | -0.026197 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9725
|
||
|
||
|
||
Printed all single excitations greater than 0.198354
|
||
|
||
|
||
Printed all double excitations greater than 0.025605
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.0430 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1861 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3230 % / 1.4909 %
|
||
|
||
||T1||/||T2|| : 7.3574
|
||
|
||
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 | | 0.948744 |
|
||
| 5 3 | 3 1 | 59 | | -0.259152 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | -0.040274 |
|
||
| 7 1 1 1 | 12 22 1 2 | 12 49 | (-) 32504 | 0.027767 |
|
||
| 3 2 5 2 | 2 2 2 1 | 101 83 | (-) 36469 | 0.028604 |
|
||
| 6 1 3 2 | 1 19 1 1 | 41 64 | (-) 50635 | -0.031665 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9856
|
||
|
||
|
||
Printed all single excitations greater than 0.198178
|
||
|
||
|
||
Printed all double excitations greater than 0.026936
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.5870 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 19.2324 %
|
||
|
||
Double Excitation Contribution (+/-): 14.4100 % / 66.3576 %
|
||
|
||
||T1||/||T2|| : 0.4880
|
||
|
||
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 | | 0.309001 |
|
||
| 7 1 | 1 2 | 17 | | -0.257452 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | 0.496033 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | (+) 9505 | -0.355356 |
|
||
| 6 2 3 1 | 9 9 1 3 | 49 39 | (-) 48843 | 0.562786 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9224
|
||
|
||
|
||
Printed all single excitations greater than 0.087710
|
||
|
||
|
||
Printed all double excitations greater than 0.179742
|
||
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= 0.589569
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.242827 6.607647
|
||
2 0.590488 16.067982
|
||
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= 0.590488
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.242824 6.607587
|
||
2 0.590481 16.067807
|
||
|
||
Converged root to diff. 0.000006 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 2 -108.867102478823739
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.6076 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3731 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3023 % / 1.3246 %
|
||
|
||
||T1||/||T2|| : 7.7759
|
||
|
||
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 | | 0.969273 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | 0.033512 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | (+) 9505 | 0.031215 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.058686 |
|
||
| 6 2 3 1 | 9 9 1 3 | 49 39 | (-) 48843 | -0.025986 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9725
|
||
|
||
|
||
Printed all single excitations greater than 0.198366
|
||
|
||
|
||
Printed all double excitations greater than 0.025510
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.0678 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2083 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3200 % / 1.4717 %
|
||
|
||
||T1||/||T2|| : 7.4035
|
||
|
||
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 | | 0.948716 |
|
||
| 5 3 | 3 1 | 59 | | -0.259487 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | -0.039571 |
|
||
| 7 1 1 1 | 12 22 1 2 | 12 49 | (-) 32504 | 0.027492 |
|
||
| 3 2 5 2 | 2 2 2 1 | 101 83 | (-) 36469 | 0.028381 |
|
||
| 6 1 3 2 | 1 19 1 1 | 41 64 | (-) 50635 | -0.031247 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9856
|
||
|
||
|
||
Printed all single excitations greater than 0.198200
|
||
|
||
|
||
Printed all double excitations greater than 0.026771
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.242824
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.244230 6.645844
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.244230
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.244228 6.645772
|
||
|
||
Converged root to diff. 0.000003 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 1 -109.213355925869493
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.6458 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4118 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2955 % / 1.2927 %
|
||
|
||
||T1||/||T2|| : 7.8717
|
||
|
||
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 | | 0.969421 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | 0.033226 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | (+) 9505 | 0.030650 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.057659 |
|
||
| 6 2 3 1 | 9 9 1 3 | 49 39 | (-) 48843 | -0.025308 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9725
|
||
|
||
|
||
Printed all single excitations greater than 0.198405
|
||
|
||
|
||
Printed all double excitations greater than 0.025205
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.786677
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2828734977 7.6973794282
|
||
2 0.2996770532 8.1546274333
|
||
3 0.7679867503 20.8979825301
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -109.174710051098330
|
||
@@ 8 2 -109.157906495585081
|
||
@@ 8 3 -108.689596798493866
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.6974 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.2412 %
|
||
|
||
Double Excitation Contribution : 2.7588 %
|
||
|
||
||T1||/||T2|| : 5.9370
|
||
|
||
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 | | -0.683947 |
|
||
| 7 2 | 1 1 | 25 | | 0.683947 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 6 1 1 1 | 6 25 | 4086 | -0.008800 |
|
||
| 5 3 1 2 | 21 1 1 1 | 21 25 | 4101 | 0.008800 |
|
||
| 5 3 1 2 | 25 12 1 1 | 25 36 | 5975 | 0.011717 |
|
||
| 5 3 1 2 | 27 12 1 1 | 27 36 | 5977 | -0.008065 |
|
||
| 5 3 1 2 | 12 12 2 1 | 40 36 | 5990 | -0.009292 |
|
||
| 5 3 1 2 | 14 12 2 1 | 42 36 | 5992 | 0.008131 |
|
||
| 7 3 3 2 | 9 11 1 1 | 109 35 | 5889 | -0.010888 |
|
||
| 1 3 5 2 | 1 11 1 1 | 117 35 | 5897 | -0.008255 |
|
||
| 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | 0.020299 |
|
||
| 1 3 5 2 | 10 11 1 1 | 126 35 | 5906 | 0.013255 |
|
||
| 1 3 5 2 | 11 11 1 1 | 127 35 | 5907 | -0.011874 |
|
||
| 1 3 5 2 | 12 11 1 1 | 128 35 | 5908 | -0.011186 |
|
||
| 1 3 5 2 | 13 11 1 1 | 129 35 | 5909 | -0.007383 |
|
||
| 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | -0.013631 |
|
||
| 1 3 5 2 | 25 11 1 1 | 141 35 | 5921 | -0.020717 |
|
||
| 1 3 5 2 | 26 11 1 1 | 142 35 | 5922 | 0.013277 |
|
||
| 1 3 5 2 | 27 11 1 1 | 143 35 | 5923 | -0.011186 |
|
||
| 1 3 5 2 | 1 11 2 1 | 144 35 | 5924 | 0.009402 |
|
||
| 1 3 5 2 | 20 11 2 1 | 163 35 | 5943 | -0.012410 |
|
||
| 1 3 5 2 | 21 11 2 1 | 164 35 | 5944 | -0.008672 |
|
||
| 5 2 1 3 | 11 3 2 1 | 39 42 | 7009 | 0.010888 |
|
||
| 5 2 1 3 | 19 3 2 1 | 47 42 | 7017 | 0.008255 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | 0.013631 |
|
||
| 5 2 1 3 | 28 3 2 1 | 56 42 | 7026 | 0.020717 |
|
||
| 5 2 1 3 | 1 3 3 1 | 57 42 | 7027 | -0.013277 |
|
||
| 5 2 1 3 | 2 3 3 1 | 58 42 | 7028 | 0.011186 |
|
||
| 5 2 1 3 | 3 3 3 1 | 59 42 | 7029 | -0.009402 |
|
||
| 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | -0.020299 |
|
||
| 5 2 1 3 | 15 3 3 1 | 71 42 | 7041 | -0.013255 |
|
||
| 5 2 1 3 | 16 3 3 1 | 72 42 | 7042 | 0.011874 |
|
||
| 5 2 1 3 | 17 3 3 1 | 73 42 | 7043 | 0.011186 |
|
||
| 5 2 1 3 | 18 3 3 1 | 74 42 | 7044 | 0.007383 |
|
||
| 6 2 2 3 | 9 3 1 1 | 93 42 | 7063 | 0.012410 |
|
||
| 6 2 2 3 | 10 3 1 1 | 94 42 | 7064 | 0.008672 |
|
||
| 1 2 5 3 | 9 3 1 1 | 125 42 | 7095 | 0.009292 |
|
||
| 1 2 5 3 | 11 3 1 1 | 127 42 | 7097 | -0.008131 |
|
||
| 1 2 5 3 | 24 3 1 1 | 140 42 | 7110 | -0.011717 |
|
||
| 1 2 5 3 | 26 3 1 1 | 142 42 | 7112 | 0.008065 |
|
||
| 6 3 1 1 | 3 2 1 2 | 3 17 | 13727 | -0.008765 |
|
||
| 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | -0.020233 |
|
||
| 6 3 1 1 | 15 2 1 2 | 15 17 | 13739 | -0.008696 |
|
||
| 6 3 1 1 | 16 2 1 2 | 16 17 | 13740 | -0.010059 |
|
||
| 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | 0.020233 |
|
||
| 6 3 1 1 | 12 2 2 2 | 28 17 | 13752 | 0.008696 |
|
||
| 6 3 1 1 | 14 2 2 2 | 30 17 | 13754 | -0.010059 |
|
||
| 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | -0.009107 |
|
||
| 5 3 2 1 | 18 2 1 2 | 66 17 | 13790 | -0.008264 |
|
||
| 8 3 3 1 | 6 2 1 3 | 82 32 | 15516 | 0.008871 |
|
||
| 2 3 5 1 | 3 1 2 2 | 102 16 | 13712 | 0.007185 |
|
||
| 2 3 5 1 | 15 1 2 2 | 114 16 | 13724 | 0.008920 |
|
||
| 2 3 5 1 | 12 2 1 3 | 96 32 | 15530 | -0.014197 |
|
||
| 2 3 5 1 | 14 2 1 3 | 98 32 | 15532 | -0.007971 |
|
||
| 2 3 5 1 | 7 2 2 3 | 106 32 | 15540 | 0.014197 |
|
||
| 2 3 5 1 | 13 2 2 3 | 112 32 | 15546 | -0.007971 |
|
||
| 5 4 2 2 | 14 4 1 1 | 62 49 | 17434 | 0.007045 |
|
||
| 5 4 2 2 | 24 4 1 1 | 72 49 | 17444 | -0.007045 |
|
||
| 5 4 2 2 | 12 5 1 1 | 60 50 | 17546 | -0.010508 |
|
||
| 5 4 2 2 | 22 5 1 1 | 70 50 | 17556 | 0.010508 |
|
||
| 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | 0.021249 |
|
||
| 5 1 2 3 | 11 23 1 1 | 59 76 | 20509 | 0.021249 |
|
||
| 5 1 2 3 | 9 24 1 1 | 57 77 | 20621 | 0.013921 |
|
||
| 2 1 5 3 | 2 2 2 1 | 101 55 | 18157 | 0.013921 |
|
||
| 6 7 1 5 | 11 4 1 2 | 11 100 | 23197 | -0.008955 |
|
||
| 7 2 1 1 | 3 2 1 2 | 3 17 | 26495 | 0.008765 |
|
||
| 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | 0.020233 |
|
||
| 7 2 1 1 | 4 2 2 2 | 20 17 | 26512 | 0.008696 |
|
||
| 7 2 1 1 | 6 2 2 2 | 22 17 | 26514 | -0.010059 |
|
||
| 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | 0.020233 |
|
||
| 7 2 1 1 | 10 2 3 2 | 42 17 | 26534 | 0.008696 |
|
||
| 7 2 1 1 | 11 2 3 2 | 43 17 | 26535 | 0.010059 |
|
||
| 7 2 1 1 | 9 3 1 3 | 9 33 | 28325 | 0.014197 |
|
||
| 7 2 1 1 | 11 3 1 3 | 11 33 | 28327 | 0.007971 |
|
||
| 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | 0.009107 |
|
||
| 5 2 3 1 | 10 2 1 2 | 66 17 | 26558 | 0.008264 |
|
||
| 5 2 3 1 | 26 2 1 3 | 82 32 | 28284 | -0.008871 |
|
||
| 3 2 5 1 | 3 1 2 2 | 102 16 | 26480 | -0.007185 |
|
||
| 3 2 5 1 | 15 1 2 2 | 114 16 | 26492 | -0.008920 |
|
||
| 3 2 5 1 | 14 2 1 3 | 98 32 | 28300 | 0.014197 |
|
||
| 3 2 5 1 | 5 2 2 3 | 104 32 | 28306 | -0.007971 |
|
||
| 7 1 1 2 | 1 4 1 1 | 1 49 | 30141 | -0.021249 |
|
||
| 7 1 1 2 | 16 12 3 1 | 48 57 | 31100 | -0.007045 |
|
||
| 7 1 1 2 | 14 13 3 1 | 46 58 | 31212 | 0.010508 |
|
||
| 5 1 3 2 | 17 12 1 1 | 73 57 | 31125 | -0.007045 |
|
||
| 5 1 3 2 | 15 13 1 1 | 71 58 | 31237 | 0.010508 |
|
||
| 3 1 5 2 | 14 4 2 1 | 113 49 | 30253 | -0.013921 |
|
||
| 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | 0.021249 |
|
||
| 3 1 5 2 | 1 18 1 1 | 85 63 | 31821 | 0.013921 |
|
||
| 7 6 1 5 | 11 4 1 2 | 11 100 | 35965 | 0.008955 |
|
||
| 8 1 1 1 | 6 3 1 3 | 6 57 | 41474 | 0.010888 |
|
||
| 8 1 1 1 | 2 4 1 3 | 2 58 | 41542 | 0.009815 |
|
||
| 8 1 1 1 | 4 4 1 3 | 4 58 | 41544 | 0.011186 |
|
||
| 8 1 1 1 | 1 6 2 3 | 9 60 | 41693 | 0.012172 |
|
||
| 8 1 1 1 | 3 6 2 3 | 11 60 | 41695 | -0.009073 |
|
||
| 8 1 1 1 | 8 6 3 3 | 24 60 | 41708 | 0.014596 |
|
||
| 7 1 2 1 | 8 3 1 3 | 32 57 | 41500 | -0.007481 |
|
||
| 7 1 2 1 | 9 3 1 3 | 33 57 | 41501 | 0.008255 |
|
||
| 7 1 2 1 | 2 6 1 3 | 26 60 | 41710 | -0.009006 |
|
||
| 6 1 3 1 | 6 4 1 3 | 46 58 | 41586 | 0.010443 |
|
||
| 6 1 3 1 | 7 4 1 3 | 47 58 | 41587 | 0.012410 |
|
||
| 6 1 3 1 | 11 4 1 3 | 51 58 | 41591 | 0.008672 |
|
||
| 6 1 3 1 | 14 5 1 3 | 54 59 | 41666 | 0.010136 |
|
||
| 6 1 3 1 | 7 8 1 3 | 47 62 | 41875 | -0.007421 |
|
||
| 4 1 5 1 | 3 3 1 3 | 59 57 | 41527 | 0.017278 |
|
||
| 4 1 5 1 | 5 3 1 3 | 61 57 | 41529 | -0.011186 |
|
||
| 4 1 5 1 | 6 3 1 3 | 62 57 | 41530 | -0.008294 |
|
||
| 4 1 5 1 | 2 5 1 3 | 58 59 | 41670 | 0.006659 |
|
||
| 4 1 5 1 | 3 6 2 3 | 67 60 | 41751 | 0.008189 |
|
||
| 8 2 1 2 | 6 13 2 1 | 14 94 | 44146 | 0.010888 |
|
||
| 8 2 1 2 | 2 14 2 1 | 10 95 | 44214 | -0.017278 |
|
||
| 8 2 1 2 | 4 14 2 1 | 12 95 | 44216 | 0.011186 |
|
||
| 8 2 1 2 | 5 14 2 1 | 13 95 | 44217 | 0.008294 |
|
||
| 7 2 2 2 | 16 13 1 1 | 40 94 | 44172 | 0.007481 |
|
||
| 6 2 3 2 | 1 13 1 1 | 41 94 | 44173 | 0.008255 |
|
||
| 6 2 3 2 | 14 14 1 1 | 54 95 | 44258 | -0.010443 |
|
||
| 6 2 3 2 | 15 14 1 1 | 55 95 | 44259 | 0.012410 |
|
||
| 4 2 5 2 | 3 13 2 1 | 67 94 | 44199 | -0.009815 |
|
||
| 4 2 5 2 | 5 13 2 1 | 69 94 | 44201 | -0.011186 |
|
||
| 4 2 5 2 | 3 14 1 1 | 59 95 | 44263 | 0.008672 |
|
||
| 4 2 5 2 | 6 15 1 1 | 62 96 | 44338 | -0.010136 |
|
||
| 4 2 5 2 | 2 15 2 1 | 66 96 | 44342 | -0.006659 |
|
||
| 8 3 1 3 | 1 1 3 1 | 17 97 | 44365 | -0.014596 |
|
||
| 8 3 1 3 | 3 1 3 1 | 19 97 | 44367 | 0.009006 |
|
||
| 8 3 1 3 | 3 2 1 1 | 3 98 | 44423 | -0.008189 |
|
||
| 7 3 2 3 | 8 1 1 1 | 32 97 | 44380 | -0.012172 |
|
||
| 7 3 2 3 | 10 1 1 1 | 34 97 | 44382 | 0.009073 |
|
||
| 7 3 2 3 | 16 3 1 1 | 40 99 | 44532 | 0.007421 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9762
|
||
|
||
Printed all single excitations greater than 0.197222
|
||
|
||
Printed all double excitations greater than 0.006644
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.1546 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7606 %
|
||
|
||
Double Excitation Contribution : 4.2394 %
|
||
|
||
||T1||/||T2|| : 4.7527
|
||
|
||
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 | | 0.680894 |
|
||
| 7 2 | 1 1 | 25 | | 0.680894 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 1 3 3 3 | 33 33 | 15581 | 0.067070 |
|
||
| 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | 0.050771 |
|
||
| 7 2 1 1 | 1 3 3 3 | 33 33 | 28349 | 0.067070 |
|
||
| 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | 0.050771 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9703
|
||
|
||
Printed all single excitations greater than 0.195715
|
||
|
||
Printed all double excitations greater than 0.041180
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.8980 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 87.8974 %
|
||
|
||
Double Excitation Contribution : 12.1026 %
|
||
|
||
||T1||/||T2|| : 2.6949
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 2 1 | 42 | | 0.648948 |
|
||
| 7 2 | 2 1 | 26 | | 0.648989 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | 0.085269 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | 0.085273 |
|
||
| 2 3 5 1 | 5 2 2 3 | 104 32 | 15538 | 0.075190 |
|
||
| 3 2 5 1 | 12 2 1 3 | 96 32 | 28298 | 0.075193 |
|
||
| 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | 0.105356 |
|
||
| 7 1 2 1 | 7 3 1 3 | 31 57 | 41499 | 0.071265 |
|
||
| 4 1 5 1 | 2 3 1 3 | 58 57 | 41526 | 0.081552 |
|
||
| 8 2 1 2 | 1 14 2 1 | 9 95 | 44213 | 0.081548 |
|
||
| 7 2 2 2 | 15 13 1 1 | 39 94 | 44171 | 0.071260 |
|
||
| 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | 0.105352 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9559
|
||
|
||
Printed all single excitations greater than 0.187507
|
||
|
||
Printed all double excitations greater than 0.069578
|
||
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= 0.767987
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.283100 7.703546
|
||
2 0.299920 8.161250
|
||
3 0.768210 20.904058
|
||
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= 0.768210
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.283098 7.703477
|
||
2 0.299918 8.161175
|
||
3 0.768208 20.903993
|
||
|
||
Converged root to diff. 0.000002 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 3 -108.689375907381560
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.7035 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.2409 %
|
||
|
||
Double Excitation Contribution : 2.7591 %
|
||
|
||
||T1||/||T2|| : 5.9366
|
||
|
||
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 | | -0.683937 |
|
||
| 7 2 | 1 1 | 25 | | 0.683937 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 6 1 1 1 | 6 25 | 4086 | -0.008804 |
|
||
| 5 3 1 2 | 21 1 1 1 | 21 25 | 4101 | 0.008804 |
|
||
| 5 3 1 2 | 25 12 1 1 | 25 36 | 5975 | 0.011715 |
|
||
| 5 3 1 2 | 27 12 1 1 | 27 36 | 5977 | -0.008066 |
|
||
| 5 3 1 2 | 12 12 2 1 | 40 36 | 5990 | -0.009292 |
|
||
| 5 3 1 2 | 14 12 2 1 | 42 36 | 5992 | 0.008132 |
|
||
| 7 3 3 2 | 9 11 1 1 | 109 35 | 5889 | -0.010886 |
|
||
| 1 3 5 2 | 1 11 1 1 | 117 35 | 5897 | -0.008252 |
|
||
| 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | 0.020308 |
|
||
| 1 3 5 2 | 10 11 1 1 | 126 35 | 5906 | 0.013280 |
|
||
| 1 3 5 2 | 11 11 1 1 | 127 35 | 5907 | -0.011890 |
|
||
| 1 3 5 2 | 12 11 1 1 | 128 35 | 5908 | -0.011185 |
|
||
| 1 3 5 2 | 13 11 1 1 | 129 35 | 5909 | -0.007397 |
|
||
| 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | -0.013640 |
|
||
| 1 3 5 2 | 25 11 1 1 | 141 35 | 5921 | -0.020737 |
|
||
| 1 3 5 2 | 26 11 1 1 | 142 35 | 5922 | 0.013290 |
|
||
| 1 3 5 2 | 27 11 1 1 | 143 35 | 5923 | -0.011185 |
|
||
| 1 3 5 2 | 1 11 2 1 | 144 35 | 5924 | 0.009414 |
|
||
| 1 3 5 2 | 20 11 2 1 | 163 35 | 5943 | -0.012407 |
|
||
| 1 3 5 2 | 21 11 2 1 | 164 35 | 5944 | -0.008671 |
|
||
| 5 2 1 3 | 11 3 2 1 | 39 42 | 7009 | 0.010886 |
|
||
| 5 2 1 3 | 19 3 2 1 | 47 42 | 7017 | 0.008252 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | 0.013640 |
|
||
| 5 2 1 3 | 28 3 2 1 | 56 42 | 7026 | 0.020737 |
|
||
| 5 2 1 3 | 1 3 3 1 | 57 42 | 7027 | -0.013290 |
|
||
| 5 2 1 3 | 2 3 3 1 | 58 42 | 7028 | 0.011185 |
|
||
| 5 2 1 3 | 3 3 3 1 | 59 42 | 7029 | -0.009414 |
|
||
| 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | -0.020308 |
|
||
| 5 2 1 3 | 15 3 3 1 | 71 42 | 7041 | -0.013280 |
|
||
| 5 2 1 3 | 16 3 3 1 | 72 42 | 7042 | 0.011890 |
|
||
| 5 2 1 3 | 17 3 3 1 | 73 42 | 7043 | 0.011185 |
|
||
| 5 2 1 3 | 18 3 3 1 | 74 42 | 7044 | 0.007397 |
|
||
| 6 2 2 3 | 9 3 1 1 | 93 42 | 7063 | 0.012407 |
|
||
| 6 2 2 3 | 10 3 1 1 | 94 42 | 7064 | 0.008671 |
|
||
| 1 2 5 3 | 9 3 1 1 | 125 42 | 7095 | 0.009292 |
|
||
| 1 2 5 3 | 11 3 1 1 | 127 42 | 7097 | -0.008132 |
|
||
| 1 2 5 3 | 24 3 1 1 | 140 42 | 7110 | -0.011715 |
|
||
| 1 2 5 3 | 26 3 1 1 | 142 42 | 7112 | 0.008066 |
|
||
| 6 3 1 1 | 3 2 1 2 | 3 17 | 13727 | -0.008765 |
|
||
| 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | -0.020228 |
|
||
| 6 3 1 1 | 15 2 1 2 | 15 17 | 13739 | -0.008696 |
|
||
| 6 3 1 1 | 16 2 1 2 | 16 17 | 13740 | -0.010059 |
|
||
| 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | 0.020228 |
|
||
| 6 3 1 1 | 12 2 2 2 | 28 17 | 13752 | 0.008696 |
|
||
| 6 3 1 1 | 14 2 2 2 | 30 17 | 13754 | -0.010059 |
|
||
| 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | -0.009103 |
|
||
| 5 3 2 1 | 18 2 1 2 | 66 17 | 13790 | -0.008259 |
|
||
| 8 3 3 1 | 6 2 1 3 | 82 32 | 15516 | 0.008871 |
|
||
| 2 3 5 1 | 3 1 2 2 | 102 16 | 13712 | 0.007185 |
|
||
| 2 3 5 1 | 15 1 2 2 | 114 16 | 13724 | 0.008918 |
|
||
| 2 3 5 1 | 12 2 1 3 | 96 32 | 15530 | -0.014193 |
|
||
| 2 3 5 1 | 14 2 1 3 | 98 32 | 15532 | -0.007972 |
|
||
| 2 3 5 1 | 7 2 2 3 | 106 32 | 15540 | 0.014193 |
|
||
| 2 3 5 1 | 13 2 2 3 | 112 32 | 15546 | -0.007972 |
|
||
| 5 4 2 2 | 14 4 1 1 | 62 49 | 17434 | 0.007044 |
|
||
| 5 4 2 2 | 24 4 1 1 | 72 49 | 17444 | -0.007044 |
|
||
| 5 4 2 2 | 12 5 1 1 | 60 50 | 17546 | -0.010509 |
|
||
| 5 4 2 2 | 22 5 1 1 | 70 50 | 17556 | 0.010509 |
|
||
| 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | 0.021245 |
|
||
| 5 1 2 3 | 11 23 1 1 | 59 76 | 20509 | 0.021245 |
|
||
| 5 1 2 3 | 9 24 1 1 | 57 77 | 20621 | 0.013921 |
|
||
| 2 1 5 3 | 2 2 2 1 | 101 55 | 18157 | 0.013921 |
|
||
| 6 7 1 5 | 11 4 1 2 | 11 100 | 23197 | -0.008952 |
|
||
| 7 2 1 1 | 3 2 1 2 | 3 17 | 26495 | 0.008765 |
|
||
| 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | 0.020228 |
|
||
| 7 2 1 1 | 4 2 2 2 | 20 17 | 26512 | 0.008696 |
|
||
| 7 2 1 1 | 6 2 2 2 | 22 17 | 26514 | -0.010059 |
|
||
| 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | 0.020228 |
|
||
| 7 2 1 1 | 10 2 3 2 | 42 17 | 26534 | 0.008696 |
|
||
| 7 2 1 1 | 11 2 3 2 | 43 17 | 26535 | 0.010059 |
|
||
| 7 2 1 1 | 9 3 1 3 | 9 33 | 28325 | 0.014193 |
|
||
| 7 2 1 1 | 11 3 1 3 | 11 33 | 28327 | 0.007972 |
|
||
| 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | 0.009103 |
|
||
| 5 2 3 1 | 10 2 1 2 | 66 17 | 26558 | 0.008259 |
|
||
| 5 2 3 1 | 26 2 1 3 | 82 32 | 28284 | -0.008871 |
|
||
| 3 2 5 1 | 3 1 2 2 | 102 16 | 26480 | -0.007185 |
|
||
| 3 2 5 1 | 15 1 2 2 | 114 16 | 26492 | -0.008918 |
|
||
| 3 2 5 1 | 14 2 1 3 | 98 32 | 28300 | 0.014193 |
|
||
| 3 2 5 1 | 5 2 2 3 | 104 32 | 28306 | -0.007972 |
|
||
| 7 1 1 2 | 1 4 1 1 | 1 49 | 30141 | -0.021245 |
|
||
| 7 1 1 2 | 16 12 3 1 | 48 57 | 31100 | -0.007044 |
|
||
| 7 1 1 2 | 14 13 3 1 | 46 58 | 31212 | 0.010509 |
|
||
| 5 1 3 2 | 17 12 1 1 | 73 57 | 31125 | -0.007044 |
|
||
| 5 1 3 2 | 15 13 1 1 | 71 58 | 31237 | 0.010509 |
|
||
| 3 1 5 2 | 14 4 2 1 | 113 49 | 30253 | -0.013921 |
|
||
| 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | 0.021245 |
|
||
| 3 1 5 2 | 1 18 1 1 | 85 63 | 31821 | 0.013921 |
|
||
| 7 6 1 5 | 11 4 1 2 | 11 100 | 35965 | 0.008952 |
|
||
| 8 1 1 1 | 6 3 1 3 | 6 57 | 41474 | 0.010886 |
|
||
| 8 1 1 1 | 2 4 1 3 | 2 58 | 41542 | 0.009841 |
|
||
| 8 1 1 1 | 4 4 1 3 | 4 58 | 41544 | 0.011185 |
|
||
| 8 1 1 1 | 1 6 2 3 | 9 60 | 41693 | 0.012162 |
|
||
| 8 1 1 1 | 3 6 2 3 | 11 60 | 41695 | -0.009070 |
|
||
| 8 1 1 1 | 8 6 3 3 | 24 60 | 41708 | 0.014586 |
|
||
| 7 1 2 1 | 8 3 1 3 | 32 57 | 41500 | -0.007469 |
|
||
| 7 1 2 1 | 9 3 1 3 | 33 57 | 41501 | 0.008252 |
|
||
| 7 1 2 1 | 2 6 1 3 | 26 60 | 41710 | -0.009004 |
|
||
| 6 1 3 1 | 6 4 1 3 | 46 58 | 41586 | 0.010427 |
|
||
| 6 1 3 1 | 7 4 1 3 | 47 58 | 41587 | 0.012407 |
|
||
| 6 1 3 1 | 11 4 1 3 | 51 58 | 41591 | 0.008671 |
|
||
| 6 1 3 1 | 14 5 1 3 | 54 59 | 41666 | 0.010125 |
|
||
| 6 1 3 1 | 7 8 1 3 | 47 62 | 41875 | -0.007419 |
|
||
| 4 1 5 1 | 3 3 1 3 | 59 57 | 41527 | 0.017297 |
|
||
| 4 1 5 1 | 5 3 1 3 | 61 57 | 41529 | -0.011185 |
|
||
| 4 1 5 1 | 6 3 1 3 | 62 57 | 41530 | -0.008308 |
|
||
| 4 1 5 1 | 2 5 1 3 | 58 59 | 41670 | 0.006657 |
|
||
| 4 1 5 1 | 3 6 2 3 | 67 60 | 41751 | 0.008184 |
|
||
| 8 2 1 2 | 6 13 2 1 | 14 94 | 44146 | 0.010886 |
|
||
| 8 2 1 2 | 2 14 2 1 | 10 95 | 44214 | -0.017297 |
|
||
| 8 2 1 2 | 4 14 2 1 | 12 95 | 44216 | 0.011185 |
|
||
| 8 2 1 2 | 5 14 2 1 | 13 95 | 44217 | 0.008308 |
|
||
| 7 2 2 2 | 16 13 1 1 | 40 94 | 44172 | 0.007469 |
|
||
| 6 2 3 2 | 1 13 1 1 | 41 94 | 44173 | 0.008252 |
|
||
| 6 2 3 2 | 14 14 1 1 | 54 95 | 44258 | -0.010427 |
|
||
| 6 2 3 2 | 15 14 1 1 | 55 95 | 44259 | 0.012407 |
|
||
| 4 2 5 2 | 3 13 2 1 | 67 94 | 44199 | -0.009841 |
|
||
| 4 2 5 2 | 5 13 2 1 | 69 94 | 44201 | -0.011185 |
|
||
| 4 2 5 2 | 3 14 1 1 | 59 95 | 44263 | 0.008671 |
|
||
| 4 2 5 2 | 6 15 1 1 | 62 96 | 44338 | -0.010125 |
|
||
| 4 2 5 2 | 2 15 2 1 | 66 96 | 44342 | -0.006657 |
|
||
| 8 3 1 3 | 1 1 3 1 | 17 97 | 44365 | -0.014586 |
|
||
| 8 3 1 3 | 3 1 3 1 | 19 97 | 44367 | 0.009004 |
|
||
| 8 3 1 3 | 3 2 1 1 | 3 98 | 44423 | -0.008184 |
|
||
| 7 3 2 3 | 8 1 1 1 | 32 97 | 44380 | -0.012162 |
|
||
| 7 3 2 3 | 10 1 1 1 | 34 97 | 44382 | 0.009070 |
|
||
| 7 3 2 3 | 16 3 1 1 | 40 99 | 44532 | 0.007419 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9762
|
||
|
||
Printed all single excitations greater than 0.197222
|
||
|
||
Printed all double excitations greater than 0.006644
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.1612 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7642 %
|
||
|
||
Double Excitation Contribution : 4.2358 %
|
||
|
||
||T1||/||T2|| : 4.7548
|
||
|
||
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 | | 0.680893 |
|
||
| 7 2 | 1 1 | 25 | | 0.680893 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 1 3 3 3 | 33 33 | 15581 | 0.066930 |
|
||
| 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | 0.050725 |
|
||
| 7 2 1 1 | 1 3 3 3 | 33 33 | 28349 | 0.066930 |
|
||
| 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | 0.050725 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9702
|
||
|
||
Printed all single excitations greater than 0.195718
|
||
|
||
Printed all double excitations greater than 0.041162
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.9040 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 87.9427 %
|
||
|
||
Double Excitation Contribution : 12.0573 %
|
||
|
||
||T1||/||T2|| : 2.7007
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 2 1 | 42 | | 0.649107 |
|
||
| 7 2 | 2 1 | 26 | | 0.649145 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | 0.085160 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | 0.085163 |
|
||
| 2 3 5 1 | 5 2 2 3 | 104 32 | 15538 | 0.074905 |
|
||
| 3 2 5 1 | 12 2 1 3 | 96 32 | 28298 | 0.074908 |
|
||
| 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | 0.105100 |
|
||
| 7 1 2 1 | 7 3 1 3 | 31 57 | 41499 | 0.070987 |
|
||
| 4 1 5 1 | 2 3 1 3 | 58 57 | 41526 | 0.081399 |
|
||
| 8 2 1 2 | 1 14 2 1 | 9 95 | 44213 | 0.081395 |
|
||
| 7 2 2 2 | 15 13 1 1 | 39 94 | 44171 | 0.070982 |
|
||
| 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | 0.105096 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9560
|
||
|
||
Printed all single excitations greater than 0.187556
|
||
|
||
Printed all double excitations greater than 0.069447
|
||
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= 0.299918
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.287610 7.826270
|
||
2 0.304748 8.292617
|
||
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= 0.304748
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.287575 7.825303
|
||
2 0.304710 8.291574
|
||
|
||
Converged root to diff. 0.000038 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 2 -109.152873806101283
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.8253 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.2372 %
|
||
|
||
Double Excitation Contribution : 2.7628 %
|
||
|
||
||T1||/||T2|| : 5.9325
|
||
|
||
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 | | -0.683641 |
|
||
| 7 2 | 1 1 | 25 | | 0.683641 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 6 1 1 1 | 6 25 | 4086 | -0.008820 |
|
||
| 5 3 1 2 | 21 1 1 1 | 21 25 | 4101 | 0.008820 |
|
||
| 5 3 1 2 | 25 12 1 1 | 25 36 | 5975 | 0.011756 |
|
||
| 5 3 1 2 | 27 12 1 1 | 27 36 | 5977 | -0.008113 |
|
||
| 5 3 1 2 | 12 12 2 1 | 40 36 | 5990 | -0.009299 |
|
||
| 5 3 1 2 | 14 12 2 1 | 42 36 | 5992 | 0.008160 |
|
||
| 7 3 3 2 | 9 11 1 1 | 109 35 | 5889 | -0.010830 |
|
||
| 1 3 5 2 | 1 11 1 1 | 117 35 | 5897 | -0.008164 |
|
||
| 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | 0.020657 |
|
||
| 1 3 5 2 | 10 11 1 1 | 126 35 | 5906 | 0.013707 |
|
||
| 1 3 5 2 | 11 11 1 1 | 127 35 | 5907 | -0.012235 |
|
||
| 1 3 5 2 | 12 11 1 1 | 128 35 | 5908 | -0.011156 |
|
||
| 1 3 5 2 | 13 11 1 1 | 129 35 | 5909 | -0.007616 |
|
||
| 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | -0.013898 |
|
||
| 1 3 5 2 | 25 11 1 1 | 141 35 | 5921 | -0.021025 |
|
||
| 1 3 5 2 | 26 11 1 1 | 142 35 | 5922 | 0.013567 |
|
||
| 1 3 5 2 | 27 11 1 1 | 143 35 | 5923 | -0.011156 |
|
||
| 1 3 5 2 | 1 11 2 1 | 144 35 | 5924 | 0.009590 |
|
||
| 1 3 5 2 | 20 11 2 1 | 163 35 | 5943 | -0.012335 |
|
||
| 1 3 5 2 | 21 11 2 1 | 164 35 | 5944 | -0.008649 |
|
||
| 5 2 1 3 | 11 3 2 1 | 39 42 | 7009 | 0.010830 |
|
||
| 5 2 1 3 | 19 3 2 1 | 47 42 | 7017 | 0.008164 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | 0.013898 |
|
||
| 5 2 1 3 | 28 3 2 1 | 56 42 | 7026 | 0.021025 |
|
||
| 5 2 1 3 | 1 3 3 1 | 57 42 | 7027 | -0.013567 |
|
||
| 5 2 1 3 | 2 3 3 1 | 58 42 | 7028 | 0.011156 |
|
||
| 5 2 1 3 | 3 3 3 1 | 59 42 | 7029 | -0.009590 |
|
||
| 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | -0.020657 |
|
||
| 5 2 1 3 | 15 3 3 1 | 71 42 | 7041 | -0.013707 |
|
||
| 5 2 1 3 | 16 3 3 1 | 72 42 | 7042 | 0.012235 |
|
||
| 5 2 1 3 | 17 3 3 1 | 73 42 | 7043 | 0.011156 |
|
||
| 5 2 1 3 | 18 3 3 1 | 74 42 | 7044 | 0.007616 |
|
||
| 6 2 2 3 | 9 3 1 1 | 93 42 | 7063 | 0.012335 |
|
||
| 6 2 2 3 | 10 3 1 1 | 94 42 | 7064 | 0.008649 |
|
||
| 1 2 5 3 | 9 3 1 1 | 125 42 | 7095 | 0.009299 |
|
||
| 1 2 5 3 | 11 3 1 1 | 127 42 | 7097 | -0.008160 |
|
||
| 1 2 5 3 | 24 3 1 1 | 140 42 | 7110 | -0.011756 |
|
||
| 1 2 5 3 | 26 3 1 1 | 142 42 | 7112 | 0.008113 |
|
||
| 6 3 1 1 | 3 2 1 2 | 3 17 | 13727 | -0.008766 |
|
||
| 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | -0.020112 |
|
||
| 6 3 1 1 | 15 2 1 2 | 15 17 | 13739 | -0.008687 |
|
||
| 6 3 1 1 | 16 2 1 2 | 16 17 | 13740 | -0.010046 |
|
||
| 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | 0.020112 |
|
||
| 6 3 1 1 | 12 2 2 2 | 28 17 | 13752 | 0.008687 |
|
||
| 6 3 1 1 | 14 2 2 2 | 30 17 | 13754 | -0.010046 |
|
||
| 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | -0.009014 |
|
||
| 5 3 2 1 | 18 2 1 2 | 66 17 | 13790 | -0.008129 |
|
||
| 8 3 3 1 | 6 2 1 3 | 82 32 | 15516 | 0.008823 |
|
||
| 2 3 5 1 | 3 1 2 2 | 102 16 | 13712 | 0.007180 |
|
||
| 2 3 5 1 | 15 1 2 2 | 114 16 | 13724 | 0.008883 |
|
||
| 2 3 5 1 | 12 2 1 3 | 96 32 | 15530 | -0.014044 |
|
||
| 2 3 5 1 | 14 2 1 3 | 98 32 | 15532 | -0.007978 |
|
||
| 2 3 5 1 | 7 2 2 3 | 106 32 | 15540 | 0.014044 |
|
||
| 2 3 5 1 | 13 2 2 3 | 112 32 | 15546 | -0.007978 |
|
||
| 5 4 2 2 | 14 4 1 1 | 62 49 | 17434 | 0.007023 |
|
||
| 5 4 2 2 | 24 4 1 1 | 72 49 | 17444 | -0.007023 |
|
||
| 5 4 2 2 | 12 5 1 1 | 60 50 | 17546 | -0.010505 |
|
||
| 5 4 2 2 | 22 5 1 1 | 70 50 | 17556 | 0.010505 |
|
||
| 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | 0.021122 |
|
||
| 5 1 2 3 | 11 23 1 1 | 59 76 | 20509 | 0.021122 |
|
||
| 5 1 2 3 | 9 24 1 1 | 57 77 | 20621 | 0.013904 |
|
||
| 2 1 5 3 | 2 2 2 1 | 101 55 | 18157 | 0.013904 |
|
||
| 6 7 1 5 | 11 4 1 2 | 11 100 | 23197 | -0.008907 |
|
||
| 7 2 1 1 | 3 2 1 2 | 3 17 | 26495 | 0.008766 |
|
||
| 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | 0.020112 |
|
||
| 7 2 1 1 | 4 2 2 2 | 20 17 | 26512 | 0.008687 |
|
||
| 7 2 1 1 | 6 2 2 2 | 22 17 | 26514 | -0.010046 |
|
||
| 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | 0.020112 |
|
||
| 7 2 1 1 | 10 2 3 2 | 42 17 | 26534 | 0.008687 |
|
||
| 7 2 1 1 | 11 2 3 2 | 43 17 | 26535 | 0.010046 |
|
||
| 7 2 1 1 | 9 3 1 3 | 9 33 | 28325 | 0.014044 |
|
||
| 7 2 1 1 | 11 3 1 3 | 11 33 | 28327 | 0.007978 |
|
||
| 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | 0.009014 |
|
||
| 5 2 3 1 | 10 2 1 2 | 66 17 | 26558 | 0.008129 |
|
||
| 5 2 3 1 | 26 2 1 3 | 82 32 | 28284 | -0.008823 |
|
||
| 3 2 5 1 | 3 1 2 2 | 102 16 | 26480 | -0.007180 |
|
||
| 3 2 5 1 | 15 1 2 2 | 114 16 | 26492 | -0.008883 |
|
||
| 3 2 5 1 | 14 2 1 3 | 98 32 | 28300 | 0.014044 |
|
||
| 3 2 5 1 | 5 2 2 3 | 104 32 | 28306 | -0.007978 |
|
||
| 7 1 1 2 | 1 4 1 1 | 1 49 | 30141 | -0.021122 |
|
||
| 7 1 1 2 | 16 12 3 1 | 48 57 | 31100 | -0.007023 |
|
||
| 7 1 1 2 | 14 13 3 1 | 46 58 | 31212 | 0.010505 |
|
||
| 5 1 3 2 | 17 12 1 1 | 73 57 | 31125 | -0.007023 |
|
||
| 5 1 3 2 | 15 13 1 1 | 71 58 | 31237 | 0.010505 |
|
||
| 3 1 5 2 | 14 4 2 1 | 113 49 | 30253 | -0.013904 |
|
||
| 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | 0.021122 |
|
||
| 3 1 5 2 | 1 18 1 1 | 85 63 | 31821 | 0.013904 |
|
||
| 7 6 1 5 | 11 4 1 2 | 11 100 | 35965 | 0.008907 |
|
||
| 8 1 1 1 | 6 3 1 3 | 6 57 | 41474 | 0.010830 |
|
||
| 8 1 1 1 | 2 4 1 3 | 2 58 | 41542 | 0.010327 |
|
||
| 8 1 1 1 | 4 4 1 3 | 4 58 | 41544 | 0.011156 |
|
||
| 8 1 1 1 | 1 6 2 3 | 9 60 | 41693 | 0.011982 |
|
||
| 8 1 1 1 | 3 6 2 3 | 11 60 | 41695 | -0.009021 |
|
||
| 8 1 1 1 | 8 6 3 3 | 24 60 | 41708 | 0.014438 |
|
||
| 7 1 2 1 | 8 3 1 3 | 32 57 | 41500 | -0.007204 |
|
||
| 7 1 2 1 | 9 3 1 3 | 33 57 | 41501 | 0.008164 |
|
||
| 7 1 2 1 | 2 6 1 3 | 26 60 | 41710 | -0.008974 |
|
||
| 6 1 3 1 | 6 4 1 3 | 46 58 | 41586 | 0.010030 |
|
||
| 6 1 3 1 | 7 4 1 3 | 47 58 | 41587 | 0.012335 |
|
||
| 6 1 3 1 | 11 4 1 3 | 51 58 | 41591 | 0.008649 |
|
||
| 6 1 3 1 | 14 5 1 3 | 54 59 | 41666 | 0.009894 |
|
||
| 6 1 3 1 | 7 8 1 3 | 47 62 | 41875 | -0.007404 |
|
||
| 4 1 5 1 | 3 3 1 3 | 59 57 | 41527 | 0.017645 |
|
||
| 4 1 5 1 | 5 3 1 3 | 61 57 | 41529 | -0.011156 |
|
||
| 4 1 5 1 | 6 3 1 3 | 62 57 | 41530 | -0.008525 |
|
||
| 4 1 5 1 | 3 6 2 3 | 67 60 | 41751 | 0.008089 |
|
||
| 8 2 1 2 | 6 13 2 1 | 14 94 | 44146 | 0.010830 |
|
||
| 8 2 1 2 | 2 14 2 1 | 10 95 | 44214 | -0.017645 |
|
||
| 8 2 1 2 | 4 14 2 1 | 12 95 | 44216 | 0.011156 |
|
||
| 8 2 1 2 | 5 14 2 1 | 13 95 | 44217 | 0.008525 |
|
||
| 7 2 2 2 | 16 13 1 1 | 40 94 | 44172 | 0.007204 |
|
||
| 6 2 3 2 | 1 13 1 1 | 41 94 | 44173 | 0.008164 |
|
||
| 6 2 3 2 | 14 14 1 1 | 54 95 | 44258 | -0.010030 |
|
||
| 6 2 3 2 | 15 14 1 1 | 55 95 | 44259 | 0.012335 |
|
||
| 4 2 5 2 | 3 13 2 1 | 67 94 | 44199 | -0.010327 |
|
||
| 4 2 5 2 | 5 13 2 1 | 69 94 | 44201 | -0.011156 |
|
||
| 4 2 5 2 | 3 14 1 1 | 59 95 | 44263 | 0.008649 |
|
||
| 4 2 5 2 | 6 15 1 1 | 62 96 | 44338 | -0.009894 |
|
||
| 8 3 1 3 | 1 1 3 1 | 17 97 | 44365 | -0.014438 |
|
||
| 8 3 1 3 | 3 1 3 1 | 19 97 | 44367 | 0.008974 |
|
||
| 8 3 1 3 | 3 2 1 1 | 3 98 | 44423 | -0.008089 |
|
||
| 7 3 2 3 | 8 1 1 1 | 32 97 | 44380 | -0.011982 |
|
||
| 7 3 2 3 | 10 1 1 1 | 34 97 | 44382 | 0.009021 |
|
||
| 7 3 2 3 | 16 3 1 1 | 40 99 | 44532 | 0.007404 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9757
|
||
|
||
Printed all single excitations greater than 0.197218
|
||
|
||
Printed all double excitations greater than 0.006649
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.2916 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8437 %
|
||
|
||
Double Excitation Contribution : 4.1563 %
|
||
|
||
||T1||/||T2|| : 4.8021
|
||
|
||
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 | | 0.680903 |
|
||
| 7 2 | 1 1 | 25 | | 0.680903 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 1 3 3 3 | 33 33 | 15581 | 0.064069 |
|
||
| 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | 0.049869 |
|
||
| 7 2 1 1 | 1 3 3 3 | 33 33 | 28349 | 0.064069 |
|
||
| 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | 0.049869 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9698
|
||
|
||
Printed all single excitations greater than 0.195800
|
||
|
||
Printed all double excitations greater than 0.040774
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.287575
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.287700 7.828725
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.287700
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.287699 7.828701
|
||
|
||
Converged root to diff. 0.000001 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 1 -109.169884089159893
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.8287 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.2372 %
|
||
|
||
Double Excitation Contribution : 2.7628 %
|
||
|
||
||T1||/||T2|| : 5.9325
|
||
|
||
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 | | -0.683641 |
|
||
| 7 2 | 1 1 | 25 | | 0.683641 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 6 1 1 1 | 6 25 | 4086 | -0.008820 |
|
||
| 5 3 1 2 | 21 1 1 1 | 21 25 | 4101 | 0.008820 |
|
||
| 5 3 1 2 | 25 12 1 1 | 25 36 | 5975 | 0.011756 |
|
||
| 5 3 1 2 | 27 12 1 1 | 27 36 | 5977 | -0.008113 |
|
||
| 5 3 1 2 | 12 12 2 1 | 40 36 | 5990 | -0.009299 |
|
||
| 5 3 1 2 | 14 12 2 1 | 42 36 | 5992 | 0.008160 |
|
||
| 7 3 3 2 | 9 11 1 1 | 109 35 | 5889 | -0.010830 |
|
||
| 1 3 5 2 | 1 11 1 1 | 117 35 | 5897 | -0.008164 |
|
||
| 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | 0.020657 |
|
||
| 1 3 5 2 | 10 11 1 1 | 126 35 | 5906 | 0.013707 |
|
||
| 1 3 5 2 | 11 11 1 1 | 127 35 | 5907 | -0.012235 |
|
||
| 1 3 5 2 | 12 11 1 1 | 128 35 | 5908 | -0.011156 |
|
||
| 1 3 5 2 | 13 11 1 1 | 129 35 | 5909 | -0.007616 |
|
||
| 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | -0.013898 |
|
||
| 1 3 5 2 | 25 11 1 1 | 141 35 | 5921 | -0.021025 |
|
||
| 1 3 5 2 | 26 11 1 1 | 142 35 | 5922 | 0.013567 |
|
||
| 1 3 5 2 | 27 11 1 1 | 143 35 | 5923 | -0.011156 |
|
||
| 1 3 5 2 | 1 11 2 1 | 144 35 | 5924 | 0.009590 |
|
||
| 1 3 5 2 | 20 11 2 1 | 163 35 | 5943 | -0.012335 |
|
||
| 1 3 5 2 | 21 11 2 1 | 164 35 | 5944 | -0.008649 |
|
||
| 5 2 1 3 | 11 3 2 1 | 39 42 | 7009 | 0.010830 |
|
||
| 5 2 1 3 | 19 3 2 1 | 47 42 | 7017 | 0.008164 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | 0.013898 |
|
||
| 5 2 1 3 | 28 3 2 1 | 56 42 | 7026 | 0.021025 |
|
||
| 5 2 1 3 | 1 3 3 1 | 57 42 | 7027 | -0.013567 |
|
||
| 5 2 1 3 | 2 3 3 1 | 58 42 | 7028 | 0.011156 |
|
||
| 5 2 1 3 | 3 3 3 1 | 59 42 | 7029 | -0.009590 |
|
||
| 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | -0.020657 |
|
||
| 5 2 1 3 | 15 3 3 1 | 71 42 | 7041 | -0.013707 |
|
||
| 5 2 1 3 | 16 3 3 1 | 72 42 | 7042 | 0.012235 |
|
||
| 5 2 1 3 | 17 3 3 1 | 73 42 | 7043 | 0.011156 |
|
||
| 5 2 1 3 | 18 3 3 1 | 74 42 | 7044 | 0.007616 |
|
||
| 6 2 2 3 | 9 3 1 1 | 93 42 | 7063 | 0.012335 |
|
||
| 6 2 2 3 | 10 3 1 1 | 94 42 | 7064 | 0.008649 |
|
||
| 1 2 5 3 | 9 3 1 1 | 125 42 | 7095 | 0.009299 |
|
||
| 1 2 5 3 | 11 3 1 1 | 127 42 | 7097 | -0.008160 |
|
||
| 1 2 5 3 | 24 3 1 1 | 140 42 | 7110 | -0.011756 |
|
||
| 1 2 5 3 | 26 3 1 1 | 142 42 | 7112 | 0.008113 |
|
||
| 6 3 1 1 | 3 2 1 2 | 3 17 | 13727 | -0.008766 |
|
||
| 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | -0.020112 |
|
||
| 6 3 1 1 | 15 2 1 2 | 15 17 | 13739 | -0.008687 |
|
||
| 6 3 1 1 | 16 2 1 2 | 16 17 | 13740 | -0.010046 |
|
||
| 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | 0.020112 |
|
||
| 6 3 1 1 | 12 2 2 2 | 28 17 | 13752 | 0.008687 |
|
||
| 6 3 1 1 | 14 2 2 2 | 30 17 | 13754 | -0.010046 |
|
||
| 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | -0.009014 |
|
||
| 5 3 2 1 | 18 2 1 2 | 66 17 | 13790 | -0.008129 |
|
||
| 8 3 3 1 | 6 2 1 3 | 82 32 | 15516 | 0.008823 |
|
||
| 2 3 5 1 | 3 1 2 2 | 102 16 | 13712 | 0.007180 |
|
||
| 2 3 5 1 | 15 1 2 2 | 114 16 | 13724 | 0.008883 |
|
||
| 2 3 5 1 | 12 2 1 3 | 96 32 | 15530 | -0.014044 |
|
||
| 2 3 5 1 | 14 2 1 3 | 98 32 | 15532 | -0.007978 |
|
||
| 2 3 5 1 | 7 2 2 3 | 106 32 | 15540 | 0.014044 |
|
||
| 2 3 5 1 | 13 2 2 3 | 112 32 | 15546 | -0.007978 |
|
||
| 5 4 2 2 | 14 4 1 1 | 62 49 | 17434 | 0.007023 |
|
||
| 5 4 2 2 | 24 4 1 1 | 72 49 | 17444 | -0.007023 |
|
||
| 5 4 2 2 | 12 5 1 1 | 60 50 | 17546 | -0.010505 |
|
||
| 5 4 2 2 | 22 5 1 1 | 70 50 | 17556 | 0.010505 |
|
||
| 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | 0.021122 |
|
||
| 5 1 2 3 | 11 23 1 1 | 59 76 | 20509 | 0.021122 |
|
||
| 5 1 2 3 | 9 24 1 1 | 57 77 | 20621 | 0.013904 |
|
||
| 2 1 5 3 | 2 2 2 1 | 101 55 | 18157 | 0.013904 |
|
||
| 6 7 1 5 | 11 4 1 2 | 11 100 | 23197 | -0.008907 |
|
||
| 7 2 1 1 | 3 2 1 2 | 3 17 | 26495 | 0.008766 |
|
||
| 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | 0.020112 |
|
||
| 7 2 1 1 | 4 2 2 2 | 20 17 | 26512 | 0.008687 |
|
||
| 7 2 1 1 | 6 2 2 2 | 22 17 | 26514 | -0.010046 |
|
||
| 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | 0.020112 |
|
||
| 7 2 1 1 | 10 2 3 2 | 42 17 | 26534 | 0.008687 |
|
||
| 7 2 1 1 | 11 2 3 2 | 43 17 | 26535 | 0.010046 |
|
||
| 7 2 1 1 | 9 3 1 3 | 9 33 | 28325 | 0.014044 |
|
||
| 7 2 1 1 | 11 3 1 3 | 11 33 | 28327 | 0.007978 |
|
||
| 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | 0.009014 |
|
||
| 5 2 3 1 | 10 2 1 2 | 66 17 | 26558 | 0.008129 |
|
||
| 5 2 3 1 | 26 2 1 3 | 82 32 | 28284 | -0.008823 |
|
||
| 3 2 5 1 | 3 1 2 2 | 102 16 | 26480 | -0.007180 |
|
||
| 3 2 5 1 | 15 1 2 2 | 114 16 | 26492 | -0.008883 |
|
||
| 3 2 5 1 | 14 2 1 3 | 98 32 | 28300 | 0.014044 |
|
||
| 3 2 5 1 | 5 2 2 3 | 104 32 | 28306 | -0.007978 |
|
||
| 7 1 1 2 | 1 4 1 1 | 1 49 | 30141 | -0.021122 |
|
||
| 7 1 1 2 | 16 12 3 1 | 48 57 | 31100 | -0.007023 |
|
||
| 7 1 1 2 | 14 13 3 1 | 46 58 | 31212 | 0.010505 |
|
||
| 5 1 3 2 | 17 12 1 1 | 73 57 | 31125 | -0.007023 |
|
||
| 5 1 3 2 | 15 13 1 1 | 71 58 | 31237 | 0.010505 |
|
||
| 3 1 5 2 | 14 4 2 1 | 113 49 | 30253 | -0.013904 |
|
||
| 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | 0.021122 |
|
||
| 3 1 5 2 | 1 18 1 1 | 85 63 | 31821 | 0.013904 |
|
||
| 7 6 1 5 | 11 4 1 2 | 11 100 | 35965 | 0.008907 |
|
||
| 8 1 1 1 | 6 3 1 3 | 6 57 | 41474 | 0.010830 |
|
||
| 8 1 1 1 | 2 4 1 3 | 2 58 | 41542 | 0.010327 |
|
||
| 8 1 1 1 | 4 4 1 3 | 4 58 | 41544 | 0.011156 |
|
||
| 8 1 1 1 | 1 6 2 3 | 9 60 | 41693 | 0.011982 |
|
||
| 8 1 1 1 | 3 6 2 3 | 11 60 | 41695 | -0.009021 |
|
||
| 8 1 1 1 | 8 6 3 3 | 24 60 | 41708 | 0.014438 |
|
||
| 7 1 2 1 | 8 3 1 3 | 32 57 | 41500 | -0.007204 |
|
||
| 7 1 2 1 | 9 3 1 3 | 33 57 | 41501 | 0.008164 |
|
||
| 7 1 2 1 | 2 6 1 3 | 26 60 | 41710 | -0.008974 |
|
||
| 6 1 3 1 | 6 4 1 3 | 46 58 | 41586 | 0.010030 |
|
||
| 6 1 3 1 | 7 4 1 3 | 47 58 | 41587 | 0.012335 |
|
||
| 6 1 3 1 | 11 4 1 3 | 51 58 | 41591 | 0.008649 |
|
||
| 6 1 3 1 | 14 5 1 3 | 54 59 | 41666 | 0.009894 |
|
||
| 6 1 3 1 | 7 8 1 3 | 47 62 | 41875 | -0.007404 |
|
||
| 4 1 5 1 | 3 3 1 3 | 59 57 | 41527 | 0.017645 |
|
||
| 4 1 5 1 | 5 3 1 3 | 61 57 | 41529 | -0.011156 |
|
||
| 4 1 5 1 | 6 3 1 3 | 62 57 | 41530 | -0.008525 |
|
||
| 4 1 5 1 | 3 6 2 3 | 67 60 | 41751 | 0.008089 |
|
||
| 8 2 1 2 | 6 13 2 1 | 14 94 | 44146 | 0.010830 |
|
||
| 8 2 1 2 | 2 14 2 1 | 10 95 | 44214 | -0.017645 |
|
||
| 8 2 1 2 | 4 14 2 1 | 12 95 | 44216 | 0.011156 |
|
||
| 8 2 1 2 | 5 14 2 1 | 13 95 | 44217 | 0.008525 |
|
||
| 7 2 2 2 | 16 13 1 1 | 40 94 | 44172 | 0.007204 |
|
||
| 6 2 3 2 | 1 13 1 1 | 41 94 | 44173 | 0.008164 |
|
||
| 6 2 3 2 | 14 14 1 1 | 54 95 | 44258 | -0.010030 |
|
||
| 6 2 3 2 | 15 14 1 1 | 55 95 | 44259 | 0.012335 |
|
||
| 4 2 5 2 | 3 13 2 1 | 67 94 | 44199 | -0.010327 |
|
||
| 4 2 5 2 | 5 13 2 1 | 69 94 | 44201 | -0.011156 |
|
||
| 4 2 5 2 | 3 14 1 1 | 59 95 | 44263 | 0.008649 |
|
||
| 4 2 5 2 | 6 15 1 1 | 62 96 | 44338 | -0.009894 |
|
||
| 8 3 1 3 | 1 1 3 1 | 17 97 | 44365 | -0.014438 |
|
||
| 8 3 1 3 | 3 1 3 1 | 19 97 | 44367 | 0.008974 |
|
||
| 8 3 1 3 | 3 2 1 1 | 3 98 | 44423 | -0.008089 |
|
||
| 7 3 2 3 | 8 1 1 1 | 32 97 | 44380 | -0.011982 |
|
||
| 7 3 2 3 | 10 1 1 1 | 34 97 | 44382 | 0.009021 |
|
||
| 7 3 2 3 | 16 3 1 1 | 40 99 | 44532 | 0.007404 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9757
|
||
|
||
Printed all single excitations greater than 0.197218
|
||
|
||
Printed all double excitations greater than 0.006649
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.781723
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2456397186 6.6841967598
|
||
2 0.2748583106 7.4792750921
|
||
3 0.7023429626 19.1117242011
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -109.211943830186527
|
||
@@ 8 2 -109.182725238213010
|
||
@@ 8 3 -108.755240586226762
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.6842 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2813 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1175 % / 0.6011 %
|
||
|
||
||T1||/||T2|| : 11.7536
|
||
|
||
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 | | 0.687338 |
|
||
| 7 2 | 1 1 | 25 | | 0.687338 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 4 2 1 | 1 5 1 2 | 85 13 | (-) 2125 | 0.003422 |
|
||
| 6 4 2 1 | 3 5 1 2 | 87 13 | (-) 2127 | -0.003458 |
|
||
| 6 4 2 1 | 16 5 1 2 | 100 13 | (-) 2140 | 0.003422 |
|
||
| 7 4 3 1 | 2 5 1 2 | 102 13 | (-) 2142 | -0.003458 |
|
||
| 5 3 1 2 | 6 1 1 1 | 6 25 | (-) 4086 | -0.004602 |
|
||
| 5 3 1 2 | 21 1 1 1 | 21 25 | (-) 4101 | -0.004602 |
|
||
| 5 3 1 2 | 12 12 2 1 | 40 36 | (-) 5990 | 0.005789 |
|
||
| 5 3 1 2 | 14 12 2 1 | 42 36 | (-) 5992 | -0.004266 |
|
||
| 1 3 5 2 | 4 1 2 1 | 147 25 | (-) 4227 | -0.003451 |
|
||
| 1 3 5 2 | 19 1 2 1 | 162 25 | (-) 4242 | -0.003451 |
|
||
| 1 3 5 2 | 9 11 1 1 | 125 35 | (-) 5905 | 0.005530 |
|
||
| 1 3 5 2 | 10 11 1 1 | 126 35 | (-) 5906 | 0.006162 |
|
||
| 1 3 5 2 | 11 11 1 1 | 127 35 | (-) 5907 | -0.004548 |
|
||
| 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | 0.010743 |
|
||
| 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | 0.008135 |
|
||
| 1 3 5 2 | 26 11 1 1 | 142 35 | (-) 5922 | -0.006976 |
|
||
| 1 3 5 2 | 1 11 2 1 | 144 35 | (-) 5924 | -0.004211 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | 0.005695 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | 0.010743 |
|
||
| 5 2 1 3 | 28 3 2 1 | 56 42 | (+) 7026 | 0.004356 |
|
||
| 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | 0.008135 |
|
||
| 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | -0.004794 |
|
||
| 5 2 1 3 | 1 3 3 1 | 57 42 | (-) 7027 | -0.006976 |
|
||
| 5 2 1 3 | 3 3 3 1 | 59 42 | (-) 7029 | -0.004211 |
|
||
| 5 2 1 3 | 14 3 3 1 | 70 42 | (-) 7040 | 0.005530 |
|
||
| 5 2 1 3 | 15 3 3 1 | 71 42 | (-) 7041 | 0.006162 |
|
||
| 5 2 1 3 | 16 3 3 1 | 72 42 | (-) 7042 | -0.004548 |
|
||
| 1 2 5 3 | 9 3 1 1 | 125 42 | (-) 7095 | 0.005789 |
|
||
| 1 2 5 3 | 11 3 1 1 | 127 42 | (-) 7097 | -0.004266 |
|
||
| 6 3 1 1 | 3 2 1 2 | 3 17 | (-) 13727 | -0.004418 |
|
||
| 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.010387 |
|
||
| 6 3 1 1 | 15 2 1 2 | 15 17 | (-) 13739 | -0.004453 |
|
||
| 6 3 1 1 | 16 2 1 2 | 16 17 | (-) 13740 | -0.005183 |
|
||
| 6 3 1 1 | 8 2 2 2 | 24 17 | (-) 13748 | 0.004161 |
|
||
| 6 3 1 1 | 10 2 2 2 | 26 17 | (-) 13750 | 0.003611 |
|
||
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.004801 |
|
||
| 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | -0.004027 |
|
||
| 8 3 3 1 | 6 2 1 3 | 82 32 | (-) 15516 | 0.004281 |
|
||
| 2 3 5 1 | 3 1 2 2 | 102 16 | (-) 13712 | 0.003513 |
|
||
| 2 3 5 1 | 15 1 2 2 | 114 16 | (-) 13724 | 0.004554 |
|
||
| 2 3 5 1 | 12 2 1 3 | 96 32 | (-) 15530 | -0.007027 |
|
||
| 2 3 5 1 | 14 2 1 3 | 98 32 | (-) 15532 | -0.003961 |
|
||
| 2 3 5 1 | 5 2 2 3 | 104 32 | (-) 15538 | 0.004593 |
|
||
| 2 3 5 1 | 6 2 2 3 | 105 32 | (-) 15539 | 0.004502 |
|
||
| 2 3 5 1 | 9 2 2 3 | 108 32 | (-) 15542 | 0.003724 |
|
||
| 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | -0.010047 |
|
||
| 6 4 1 2 | 2 4 1 1 | 2 49 | (-) 17374 | -0.003996 |
|
||
| 6 4 1 2 | 14 5 3 1 | 46 50 | (+) 17532 | 0.005141 |
|
||
| 5 4 2 2 | 24 4 1 1 | 72 49 | (-) 17444 | 0.003509 |
|
||
| 5 4 2 2 | 22 5 1 1 | 70 50 | (-) 17556 | -0.005286 |
|
||
| 5 4 2 2 | 10 6 1 1 | 58 51 | (-) 17658 | -0.003427 |
|
||
| 2 4 5 2 | 14 4 2 1 | 113 49 | (-) 17485 | -0.004058 |
|
||
| 2 4 5 2 | 12 5 2 1 | 111 50 | (+) 17597 | -0.004391 |
|
||
| 2 4 5 2 | 12 5 2 1 | 111 50 | (-) 17597 | 0.012065 |
|
||
| 2 4 5 2 | 13 5 2 1 | 112 50 | (-) 17598 | 0.003955 |
|
||
| 2 4 5 2 | 10 6 2 1 | 109 51 | (+) 17709 | 0.004479 |
|
||
| 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.010474 |
|
||
| 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | 0.006903 |
|
||
| 6 7 1 5 | 11 4 1 2 | 11 100 | (-) 23197 | -0.004204 |
|
||
| 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 26495 | -0.004418 |
|
||
| 7 2 1 1 | 16 2 1 2 | 16 17 | (-) 26508 | -0.004161 |
|
||
| 7 2 1 1 | 2 2 2 2 | 18 17 | (-) 26510 | 0.003611 |
|
||
| 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.010387 |
|
||
| 7 2 1 1 | 10 2 3 2 | 42 17 | (-) 26534 | -0.004453 |
|
||
| 7 2 1 1 | 11 2 3 2 | 43 17 | (-) 26535 | -0.005183 |
|
||
| 7 2 1 1 | 9 3 1 3 | 9 33 | (-) 28325 | -0.007027 |
|
||
| 7 2 1 1 | 11 3 1 3 | 11 33 | (-) 28327 | -0.003961 |
|
||
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.004801 |
|
||
| 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | -0.004027 |
|
||
| 5 2 3 1 | 26 2 1 3 | 82 32 | (-) 28284 | 0.004281 |
|
||
| 3 2 5 1 | 3 1 2 2 | 102 16 | (-) 26480 | 0.003513 |
|
||
| 3 2 5 1 | 15 1 2 2 | 114 16 | (-) 26492 | 0.004554 |
|
||
| 3 2 5 1 | 12 2 1 3 | 96 32 | (-) 28298 | 0.004593 |
|
||
| 3 2 5 1 | 13 2 1 3 | 97 32 | (-) 28299 | 0.004502 |
|
||
| 3 2 5 1 | 1 2 2 3 | 100 32 | (-) 28302 | 0.003724 |
|
||
| 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.010474 |
|
||
| 7 1 1 2 | 16 12 3 1 | 48 57 | (-) 31100 | -0.003509 |
|
||
| 7 1 1 2 | 14 13 2 1 | 30 58 | (+) 31196 | 0.005141 |
|
||
| 7 1 1 2 | 14 13 3 1 | 46 58 | (-) 31212 | 0.005286 |
|
||
| 5 1 3 2 | 13 14 1 1 | 69 59 | (-) 31349 | 0.003427 |
|
||
| 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | 0.006903 |
|
||
| 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | -0.010047 |
|
||
| 3 1 5 2 | 1 11 2 1 | 100 56 | (-) 31038 | -0.003996 |
|
||
| 3 1 5 2 | 13 12 1 1 | 97 57 | (-) 31149 | -0.004058 |
|
||
| 3 1 5 2 | 11 13 1 1 | 95 58 | (+) 31261 | -0.004391 |
|
||
| 3 1 5 2 | 11 13 1 1 | 95 58 | (-) 31261 | 0.012065 |
|
||
| 3 1 5 2 | 12 13 1 1 | 96 58 | (-) 31262 | 0.003955 |
|
||
| 3 1 5 2 | 9 14 1 1 | 93 59 | (+) 31373 | -0.004479 |
|
||
| 7 6 1 5 | 11 4 1 2 | 11 100 | (-) 35965 | -0.004204 |
|
||
| 8 1 1 1 | 6 3 1 3 | 6 57 | (+) 41474 | -0.004858 |
|
||
| 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | -0.005568 |
|
||
| 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | -0.004425 |
|
||
| 8 1 1 1 | 4 4 1 3 | 4 58 | (-) 41544 | -0.005761 |
|
||
| 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | -0.006970 |
|
||
| 7 1 2 1 | 9 3 1 3 | 33 57 | (-) 41501 | -0.004077 |
|
||
| 7 1 2 1 | 2 6 1 3 | 26 60 | (-) 41710 | 0.004337 |
|
||
| 6 1 3 1 | 6 4 1 3 | 46 58 | (-) 41586 | -0.004930 |
|
||
| 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | -0.006277 |
|
||
| 6 1 3 1 | 11 4 1 3 | 51 58 | (-) 41591 | -0.004325 |
|
||
| 6 1 3 1 | 14 5 1 3 | 54 59 | (-) 41666 | -0.005094 |
|
||
| 6 1 3 1 | 7 8 1 3 | 47 62 | (-) 41875 | 0.003673 |
|
||
| 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | 0.006186 |
|
||
| 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | -0.005898 |
|
||
| 4 1 5 1 | 3 6 2 3 | 67 60 | (-) 41751 | -0.004144 |
|
||
| 8 2 1 2 | 6 13 2 1 | 14 94 | (+) 44146 | 0.004858 |
|
||
| 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | 0.005568 |
|
||
| 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | 0.006186 |
|
||
| 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | -0.005898 |
|
||
| 6 2 3 2 | 1 13 1 1 | 41 94 | (-) 44173 | 0.004077 |
|
||
| 6 2 3 2 | 14 14 1 1 | 54 95 | (-) 44258 | -0.004930 |
|
||
| 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | 0.006277 |
|
||
| 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | -0.005695 |
|
||
| 4 2 5 2 | 3 13 2 1 | 67 94 | (+) 44199 | -0.004356 |
|
||
| 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | -0.004425 |
|
||
| 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | 0.004794 |
|
||
| 4 2 5 2 | 5 13 2 1 | 69 94 | (-) 44201 | -0.005761 |
|
||
| 4 2 5 2 | 3 14 1 1 | 59 95 | (-) 44263 | 0.004325 |
|
||
| 4 2 5 2 | 6 15 1 1 | 62 96 | (-) 44338 | -0.005094 |
|
||
| 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | -0.006970 |
|
||
| 8 3 1 3 | 3 1 3 1 | 19 97 | (-) 44367 | 0.004337 |
|
||
| 8 3 1 3 | 3 2 1 1 | 3 98 | (-) 44423 | -0.004144 |
|
||
| 7 3 2 3 | 16 3 1 1 | 40 99 | (-) 44532 | 0.003673 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9740
|
||
|
||
|
||
Printed all single excitations greater than 0.199280
|
||
|
||
|
||
Printed all double excitations greater than 0.003391
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.4793 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7626 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1438 % / 1.0936 %
|
||
|
||
||T1||/||T2|| : 8.9340
|
||
|
||
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 | | -0.688808 |
|
||
| 7 2 | 1 1 | 25 | | 0.688808 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | 0.034495 |
|
||
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | 0.025822 |
|
||
| 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | -0.034495 |
|
||
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.025822 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9760
|
||
|
||
|
||
Printed all single excitations greater than 0.198759
|
||
|
||
|
||
Printed all double excitations greater than 0.022247
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.1117 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.0648 %
|
||
|
||
Double Excitation Contribution (+/-): 0.7861 % / 96.1491 %
|
||
|
||
||T1||/||T2|| : 0.1778
|
||
|
||
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 | | -0.087385 |
|
||
| 6 3 | 2 1 | 42 | | -0.036707 |
|
||
| 7 2 | 2 1 | 26 | | -0.036707 |
|
||
| 8 1 | 1 3 | 17 | | 0.130682 |
|
||
| 8 1 | 2 3 | 18 | | 0.048250 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | 0.664817 |
|
||
| 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | 0.664817 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9559
|
||
|
||
|
||
Printed all single excitations greater than 0.035013
|
||
|
||
|
||
Printed all double excitations greater than 0.196911
|
||
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= 0.702343
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.246350 6.703521
|
||
2 0.275762 7.503861
|
||
3 0.705099 19.186733
|
||
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= 0.705099
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.246328 6.702924
|
||
2 0.275736 7.503154
|
||
3 0.705007 19.184207
|
||
|
||
Converged root to diff. 0.000093 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 3 -108.752576891874540
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.7029 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2826 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1171 % / 0.6003 %
|
||
|
||
||T1||/||T2|| : 11.7640
|
||
|
||
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 | | 0.687281 |
|
||
| 7 2 | 1 1 | 25 | | 0.687281 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 4 2 1 | 1 5 1 2 | 85 13 | (-) 2125 | 0.003426 |
|
||
| 6 4 2 1 | 3 5 1 2 | 87 13 | (-) 2127 | -0.003462 |
|
||
| 6 4 2 1 | 16 5 1 2 | 100 13 | (-) 2140 | 0.003426 |
|
||
| 7 4 3 1 | 2 5 1 2 | 102 13 | (-) 2142 | -0.003462 |
|
||
| 5 3 1 2 | 6 1 1 1 | 6 25 | (-) 4086 | -0.004602 |
|
||
| 5 3 1 2 | 21 1 1 1 | 21 25 | (-) 4101 | -0.004602 |
|
||
| 5 3 1 2 | 12 12 2 1 | 40 36 | (-) 5990 | 0.005781 |
|
||
| 5 3 1 2 | 14 12 2 1 | 42 36 | (-) 5992 | -0.004265 |
|
||
| 1 3 5 2 | 4 1 2 1 | 147 25 | (-) 4227 | -0.003452 |
|
||
| 1 3 5 2 | 19 1 2 1 | 162 25 | (-) 4242 | -0.003452 |
|
||
| 1 3 5 2 | 9 11 1 1 | 125 35 | (-) 5905 | 0.005553 |
|
||
| 1 3 5 2 | 10 11 1 1 | 126 35 | (-) 5906 | 0.006194 |
|
||
| 1 3 5 2 | 11 11 1 1 | 127 35 | (-) 5907 | -0.004568 |
|
||
| 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | 0.010738 |
|
||
| 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | 0.008154 |
|
||
| 1 3 5 2 | 26 11 1 1 | 142 35 | (-) 5922 | -0.006991 |
|
||
| 1 3 5 2 | 1 11 2 1 | 144 35 | (-) 5924 | -0.004224 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | 0.005646 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | 0.010738 |
|
||
| 5 2 1 3 | 28 3 2 1 | 56 42 | (+) 7026 | 0.004339 |
|
||
| 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | 0.008154 |
|
||
| 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | -0.004768 |
|
||
| 5 2 1 3 | 1 3 3 1 | 57 42 | (-) 7027 | -0.006991 |
|
||
| 5 2 1 3 | 3 3 3 1 | 59 42 | (-) 7029 | -0.004224 |
|
||
| 5 2 1 3 | 14 3 3 1 | 70 42 | (-) 7040 | 0.005553 |
|
||
| 5 2 1 3 | 15 3 3 1 | 71 42 | (-) 7041 | 0.006194 |
|
||
| 5 2 1 3 | 16 3 3 1 | 72 42 | (-) 7042 | -0.004568 |
|
||
| 1 2 5 3 | 9 3 1 1 | 125 42 | (-) 7095 | 0.005781 |
|
||
| 1 2 5 3 | 11 3 1 1 | 127 42 | (-) 7097 | -0.004265 |
|
||
| 6 3 1 1 | 3 2 1 2 | 3 17 | (-) 13727 | -0.004419 |
|
||
| 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.010370 |
|
||
| 6 3 1 1 | 15 2 1 2 | 15 17 | (-) 13739 | -0.004452 |
|
||
| 6 3 1 1 | 16 2 1 2 | 16 17 | (-) 13740 | -0.005181 |
|
||
| 6 3 1 1 | 8 2 2 2 | 24 17 | (-) 13748 | 0.004160 |
|
||
| 6 3 1 1 | 10 2 2 2 | 26 17 | (-) 13750 | 0.003608 |
|
||
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.004793 |
|
||
| 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | -0.004017 |
|
||
| 8 3 3 1 | 6 2 1 3 | 82 32 | (-) 15516 | 0.004278 |
|
||
| 2 3 5 1 | 3 1 2 2 | 102 16 | (-) 13712 | 0.003512 |
|
||
| 2 3 5 1 | 15 1 2 2 | 114 16 | (-) 13724 | 0.004552 |
|
||
| 2 3 5 1 | 12 2 1 3 | 96 32 | (-) 15530 | -0.007009 |
|
||
| 2 3 5 1 | 14 2 1 3 | 98 32 | (-) 15532 | -0.003961 |
|
||
| 2 3 5 1 | 5 2 2 3 | 104 32 | (-) 15538 | 0.004580 |
|
||
| 2 3 5 1 | 6 2 2 3 | 105 32 | (-) 15539 | 0.004486 |
|
||
| 2 3 5 1 | 9 2 2 3 | 108 32 | (-) 15542 | 0.003723 |
|
||
| 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | -0.010015 |
|
||
| 6 4 1 2 | 2 4 1 1 | 2 49 | (-) 17374 | -0.003987 |
|
||
| 6 4 1 2 | 14 5 3 1 | 46 50 | (+) 17532 | 0.005143 |
|
||
| 5 4 2 2 | 24 4 1 1 | 72 49 | (-) 17444 | 0.003506 |
|
||
| 5 4 2 2 | 22 5 1 1 | 70 50 | (-) 17556 | -0.005285 |
|
||
| 5 4 2 2 | 10 6 1 1 | 58 51 | (-) 17658 | -0.003425 |
|
||
| 2 4 5 2 | 14 4 2 1 | 113 49 | (-) 17485 | -0.004039 |
|
||
| 2 4 5 2 | 12 5 2 1 | 111 50 | (+) 17597 | -0.004349 |
|
||
| 2 4 5 2 | 12 5 2 1 | 111 50 | (-) 17597 | 0.012036 |
|
||
| 2 4 5 2 | 13 5 2 1 | 112 50 | (-) 17598 | 0.003947 |
|
||
| 2 4 5 2 | 10 6 2 1 | 109 51 | (+) 17709 | 0.004472 |
|
||
| 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.010457 |
|
||
| 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | 0.006900 |
|
||
| 6 7 1 5 | 11 4 1 2 | 11 100 | (-) 23197 | -0.004200 |
|
||
| 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 26495 | -0.004419 |
|
||
| 7 2 1 1 | 16 2 1 2 | 16 17 | (-) 26508 | -0.004160 |
|
||
| 7 2 1 1 | 2 2 2 2 | 18 17 | (-) 26510 | 0.003608 |
|
||
| 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.010370 |
|
||
| 7 2 1 1 | 10 2 3 2 | 42 17 | (-) 26534 | -0.004452 |
|
||
| 7 2 1 1 | 11 2 3 2 | 43 17 | (-) 26535 | -0.005181 |
|
||
| 7 2 1 1 | 9 3 1 3 | 9 33 | (-) 28325 | -0.007009 |
|
||
| 7 2 1 1 | 11 3 1 3 | 11 33 | (-) 28327 | -0.003961 |
|
||
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.004793 |
|
||
| 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | -0.004017 |
|
||
| 5 2 3 1 | 26 2 1 3 | 82 32 | (-) 28284 | 0.004278 |
|
||
| 3 2 5 1 | 3 1 2 2 | 102 16 | (-) 26480 | 0.003512 |
|
||
| 3 2 5 1 | 15 1 2 2 | 114 16 | (-) 26492 | 0.004552 |
|
||
| 3 2 5 1 | 12 2 1 3 | 96 32 | (-) 28298 | 0.004580 |
|
||
| 3 2 5 1 | 13 2 1 3 | 97 32 | (-) 28299 | 0.004486 |
|
||
| 3 2 5 1 | 1 2 2 3 | 100 32 | (-) 28302 | 0.003723 |
|
||
| 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.010457 |
|
||
| 7 1 1 2 | 16 12 3 1 | 48 57 | (-) 31100 | -0.003506 |
|
||
| 7 1 1 2 | 14 13 2 1 | 30 58 | (+) 31196 | 0.005143 |
|
||
| 7 1 1 2 | 14 13 3 1 | 46 58 | (-) 31212 | 0.005285 |
|
||
| 5 1 3 2 | 13 14 1 1 | 69 59 | (-) 31349 | 0.003425 |
|
||
| 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | 0.006900 |
|
||
| 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | -0.010015 |
|
||
| 3 1 5 2 | 1 11 2 1 | 100 56 | (-) 31038 | -0.003987 |
|
||
| 3 1 5 2 | 13 12 1 1 | 97 57 | (-) 31149 | -0.004039 |
|
||
| 3 1 5 2 | 11 13 1 1 | 95 58 | (+) 31261 | -0.004349 |
|
||
| 3 1 5 2 | 11 13 1 1 | 95 58 | (-) 31261 | 0.012036 |
|
||
| 3 1 5 2 | 12 13 1 1 | 96 58 | (-) 31262 | 0.003947 |
|
||
| 3 1 5 2 | 9 14 1 1 | 93 59 | (+) 31373 | -0.004472 |
|
||
| 7 6 1 5 | 11 4 1 2 | 11 100 | (-) 35965 | -0.004200 |
|
||
| 8 1 1 1 | 6 3 1 3 | 6 57 | (+) 41474 | -0.004851 |
|
||
| 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | -0.005560 |
|
||
| 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | -0.004455 |
|
||
| 8 1 1 1 | 4 4 1 3 | 4 58 | (-) 41544 | -0.005759 |
|
||
| 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | -0.006946 |
|
||
| 7 1 2 1 | 9 3 1 3 | 33 57 | (-) 41501 | -0.004067 |
|
||
| 7 1 2 1 | 2 6 1 3 | 26 60 | (-) 41710 | 0.004330 |
|
||
| 6 1 3 1 | 6 4 1 3 | 46 58 | (-) 41586 | -0.004900 |
|
||
| 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | -0.006268 |
|
||
| 6 1 3 1 | 11 4 1 3 | 51 58 | (-) 41591 | -0.004323 |
|
||
| 6 1 3 1 | 14 5 1 3 | 54 59 | (-) 41666 | -0.005073 |
|
||
| 6 1 3 1 | 7 8 1 3 | 47 62 | (-) 41875 | 0.003668 |
|
||
| 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | 0.006122 |
|
||
| 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | -0.005925 |
|
||
| 4 1 5 1 | 3 6 2 3 | 67 60 | (-) 41751 | -0.004133 |
|
||
| 8 2 1 2 | 6 13 2 1 | 14 94 | (+) 44146 | 0.004851 |
|
||
| 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | 0.005560 |
|
||
| 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | 0.006122 |
|
||
| 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | -0.005925 |
|
||
| 6 2 3 2 | 1 13 1 1 | 41 94 | (-) 44173 | 0.004067 |
|
||
| 6 2 3 2 | 14 14 1 1 | 54 95 | (-) 44258 | -0.004900 |
|
||
| 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | 0.006268 |
|
||
| 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | -0.005646 |
|
||
| 4 2 5 2 | 3 13 2 1 | 67 94 | (+) 44199 | -0.004339 |
|
||
| 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | -0.004455 |
|
||
| 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | 0.004768 |
|
||
| 4 2 5 2 | 5 13 2 1 | 69 94 | (-) 44201 | -0.005759 |
|
||
| 4 2 5 2 | 3 14 1 1 | 59 95 | (-) 44263 | 0.004323 |
|
||
| 4 2 5 2 | 6 15 1 1 | 62 96 | (-) 44338 | -0.005073 |
|
||
| 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | -0.006946 |
|
||
| 8 3 1 3 | 3 1 3 1 | 19 97 | (-) 44367 | 0.004330 |
|
||
| 8 3 1 3 | 3 2 1 1 | 3 98 | (-) 44423 | -0.004133 |
|
||
| 7 3 2 3 | 16 3 1 1 | 40 99 | (-) 44532 | 0.003668 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9739
|
||
|
||
|
||
Printed all single excitations greater than 0.199281
|
||
|
||
|
||
Printed all double excitations greater than 0.003388
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.5032 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7697 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1433 % / 1.0870 %
|
||
|
||
||T1||/||T2|| : 8.9600
|
||
|
||
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 | | -0.688777 |
|
||
| 7 2 | 1 1 | 25 | | 0.688777 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | 0.034156 |
|
||
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | 0.025716 |
|
||
| 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | -0.034156 |
|
||
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.025716 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9760
|
||
|
||
|
||
Printed all single excitations greater than 0.198766
|
||
|
||
|
||
Printed all double excitations greater than 0.022184
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.1842 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.1295 %
|
||
|
||
Double Excitation Contribution (+/-): 0.7803 % / 96.0902 %
|
||
|
||
||T1||/||T2|| : 0.1797
|
||
|
||
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 | | -0.088611 |
|
||
| 6 3 | 2 1 | 42 | | -0.037909 |
|
||
| 7 2 | 2 1 | 26 | | -0.037909 |
|
||
| 8 1 | 1 3 | 17 | | 0.131574 |
|
||
| 8 1 | 2 3 | 18 | | 0.048336 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | 0.664537 |
|
||
| 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | 0.664537 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9558
|
||
|
||
|
||
Printed all single excitations greater than 0.035381
|
||
|
||
|
||
Printed all double excitations greater than 0.196846
|
||
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= 0.275736
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.249364 6.785546
|
||
2 0.279616 7.608746
|
||
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= 0.279616
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.249344 6.784984
|
||
2 0.279592 7.608079
|
||
|
||
Converged root to diff. 0.000025 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 2 -109.177991778853226
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.7850 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2891 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1150 % / 0.5959 %
|
||
|
||
||T1||/||T2|| : 11.8178
|
||
|
||
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 | | 0.687048 |
|
||
| 7 2 | 1 1 | 25 | | 0.687048 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 4 2 1 | 1 5 1 2 | 85 13 | (-) 2125 | 0.003444 |
|
||
| 6 4 2 1 | 3 5 1 2 | 87 13 | (-) 2127 | -0.003479 |
|
||
| 6 4 2 1 | 16 5 1 2 | 100 13 | (-) 2140 | 0.003444 |
|
||
| 7 4 3 1 | 2 5 1 2 | 102 13 | (-) 2142 | -0.003479 |
|
||
| 5 3 1 2 | 6 1 1 1 | 6 25 | (-) 4086 | -0.004600 |
|
||
| 5 3 1 2 | 21 1 1 1 | 21 25 | (-) 4101 | -0.004600 |
|
||
| 5 3 1 2 | 12 12 2 1 | 40 36 | (-) 5990 | 0.005743 |
|
||
| 5 3 1 2 | 14 12 2 1 | 42 36 | (-) 5992 | -0.004257 |
|
||
| 1 3 5 2 | 4 1 2 1 | 147 25 | (-) 4227 | -0.003455 |
|
||
| 1 3 5 2 | 19 1 2 1 | 162 25 | (-) 4242 | -0.003455 |
|
||
| 1 3 5 2 | 9 11 1 1 | 125 35 | (-) 5905 | 0.005642 |
|
||
| 1 3 5 2 | 10 11 1 1 | 126 35 | (-) 5906 | 0.006308 |
|
||
| 1 3 5 2 | 11 11 1 1 | 127 35 | (-) 5907 | -0.004640 |
|
||
| 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | 0.010710 |
|
||
| 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | 0.008214 |
|
||
| 1 3 5 2 | 26 11 1 1 | 142 35 | (-) 5922 | -0.007038 |
|
||
| 1 3 5 2 | 1 11 2 1 | 144 35 | (-) 5924 | -0.004267 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | 0.005426 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | 0.010710 |
|
||
| 5 2 1 3 | 28 3 2 1 | 56 42 | (+) 7026 | 0.004263 |
|
||
| 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | 0.008214 |
|
||
| 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | -0.004654 |
|
||
| 5 2 1 3 | 1 3 3 1 | 57 42 | (-) 7027 | -0.007038 |
|
||
| 5 2 1 3 | 3 3 3 1 | 59 42 | (-) 7029 | -0.004267 |
|
||
| 5 2 1 3 | 14 3 3 1 | 70 42 | (-) 7040 | 0.005642 |
|
||
| 5 2 1 3 | 15 3 3 1 | 71 42 | (-) 7041 | 0.006308 |
|
||
| 5 2 1 3 | 16 3 3 1 | 72 42 | (-) 7042 | -0.004640 |
|
||
| 1 2 5 3 | 9 3 1 1 | 125 42 | (-) 7095 | 0.005743 |
|
||
| 1 2 5 3 | 11 3 1 1 | 127 42 | (-) 7097 | -0.004257 |
|
||
| 6 3 1 1 | 3 2 1 2 | 3 17 | (-) 13727 | -0.004417 |
|
||
| 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.010292 |
|
||
| 6 3 1 1 | 15 2 1 2 | 15 17 | (-) 13739 | -0.004445 |
|
||
| 6 3 1 1 | 16 2 1 2 | 16 17 | (-) 13740 | -0.005170 |
|
||
| 6 3 1 1 | 8 2 2 2 | 24 17 | (-) 13748 | 0.004151 |
|
||
| 6 3 1 1 | 10 2 2 2 | 26 17 | (-) 13750 | 0.003594 |
|
||
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.004752 |
|
||
| 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | -0.003964 |
|
||
| 8 3 3 1 | 6 2 1 3 | 82 32 | (-) 15516 | 0.004265 |
|
||
| 2 3 5 1 | 3 1 2 2 | 102 16 | (-) 13712 | 0.003508 |
|
||
| 2 3 5 1 | 15 1 2 2 | 114 16 | (-) 13724 | 0.004537 |
|
||
| 2 3 5 1 | 12 2 1 3 | 96 32 | (-) 15530 | -0.006923 |
|
||
| 2 3 5 1 | 14 2 1 3 | 98 32 | (-) 15532 | -0.003961 |
|
||
| 2 3 5 1 | 5 2 2 3 | 104 32 | (-) 15538 | 0.004512 |
|
||
| 2 3 5 1 | 6 2 2 3 | 105 32 | (-) 15539 | 0.004410 |
|
||
| 2 3 5 1 | 9 2 2 3 | 108 32 | (-) 15542 | 0.003712 |
|
||
| 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | -0.009871 |
|
||
| 6 4 1 2 | 2 4 1 1 | 2 49 | (-) 17374 | -0.003944 |
|
||
| 6 4 1 2 | 14 5 3 1 | 46 50 | (+) 17532 | 0.005145 |
|
||
| 5 4 2 2 | 24 4 1 1 | 72 49 | (-) 17444 | 0.003488 |
|
||
| 5 4 2 2 | 22 5 1 1 | 70 50 | (-) 17556 | -0.005271 |
|
||
| 5 4 2 2 | 10 6 1 1 | 58 51 | (-) 17658 | -0.003413 |
|
||
| 2 4 5 2 | 14 4 2 1 | 113 49 | (-) 17485 | -0.003960 |
|
||
| 2 4 5 2 | 12 5 2 1 | 111 50 | (+) 17597 | -0.004172 |
|
||
| 2 4 5 2 | 12 5 2 1 | 111 50 | (-) 17597 | 0.011901 |
|
||
| 2 4 5 2 | 13 5 2 1 | 112 50 | (-) 17598 | 0.003911 |
|
||
| 2 4 5 2 | 10 6 2 1 | 109 51 | (+) 17709 | 0.004434 |
|
||
| 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.010372 |
|
||
| 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | 0.006883 |
|
||
| 6 7 1 5 | 11 4 1 2 | 11 100 | (-) 23197 | -0.004179 |
|
||
| 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 26495 | -0.004417 |
|
||
| 7 2 1 1 | 16 2 1 2 | 16 17 | (-) 26508 | -0.004151 |
|
||
| 7 2 1 1 | 2 2 2 2 | 18 17 | (-) 26510 | 0.003594 |
|
||
| 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.010292 |
|
||
| 7 2 1 1 | 10 2 3 2 | 42 17 | (-) 26534 | -0.004445 |
|
||
| 7 2 1 1 | 11 2 3 2 | 43 17 | (-) 26535 | -0.005170 |
|
||
| 7 2 1 1 | 9 3 1 3 | 9 33 | (-) 28325 | -0.006923 |
|
||
| 7 2 1 1 | 11 3 1 3 | 11 33 | (-) 28327 | -0.003961 |
|
||
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.004752 |
|
||
| 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | -0.003964 |
|
||
| 5 2 3 1 | 26 2 1 3 | 82 32 | (-) 28284 | 0.004265 |
|
||
| 3 2 5 1 | 3 1 2 2 | 102 16 | (-) 26480 | 0.003508 |
|
||
| 3 2 5 1 | 15 1 2 2 | 114 16 | (-) 26492 | 0.004537 |
|
||
| 3 2 5 1 | 12 2 1 3 | 96 32 | (-) 28298 | 0.004512 |
|
||
| 3 2 5 1 | 13 2 1 3 | 97 32 | (-) 28299 | 0.004410 |
|
||
| 3 2 5 1 | 1 2 2 3 | 100 32 | (-) 28302 | 0.003712 |
|
||
| 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.010372 |
|
||
| 7 1 1 2 | 16 12 3 1 | 48 57 | (-) 31100 | -0.003488 |
|
||
| 7 1 1 2 | 14 13 2 1 | 30 58 | (+) 31196 | 0.005145 |
|
||
| 7 1 1 2 | 14 13 3 1 | 46 58 | (-) 31212 | 0.005271 |
|
||
| 5 1 3 2 | 13 14 1 1 | 69 59 | (-) 31349 | 0.003413 |
|
||
| 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | 0.006883 |
|
||
| 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | -0.009871 |
|
||
| 3 1 5 2 | 1 11 2 1 | 100 56 | (-) 31038 | -0.003944 |
|
||
| 3 1 5 2 | 13 12 1 1 | 97 57 | (-) 31149 | -0.003960 |
|
||
| 3 1 5 2 | 11 13 1 1 | 95 58 | (+) 31261 | -0.004172 |
|
||
| 3 1 5 2 | 11 13 1 1 | 95 58 | (-) 31261 | 0.011901 |
|
||
| 3 1 5 2 | 12 13 1 1 | 96 58 | (-) 31262 | 0.003911 |
|
||
| 3 1 5 2 | 9 14 1 1 | 93 59 | (+) 31373 | -0.004434 |
|
||
| 7 6 1 5 | 11 4 1 2 | 11 100 | (-) 35965 | -0.004179 |
|
||
| 8 1 1 1 | 6 3 1 3 | 6 57 | (+) 41474 | -0.004818 |
|
||
| 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | -0.005522 |
|
||
| 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | -0.004562 |
|
||
| 8 1 1 1 | 4 4 1 3 | 4 58 | (-) 41544 | -0.005749 |
|
||
| 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | -0.006845 |
|
||
| 7 1 2 1 | 9 3 1 3 | 33 57 | (-) 41501 | -0.004019 |
|
||
| 7 1 2 1 | 2 6 1 3 | 26 60 | (-) 41710 | 0.004295 |
|
||
| 6 1 3 1 | 6 4 1 3 | 46 58 | (-) 41586 | -0.004770 |
|
||
| 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | -0.006222 |
|
||
| 6 1 3 1 | 11 4 1 3 | 51 58 | (-) 41591 | -0.004313 |
|
||
| 6 1 3 1 | 14 5 1 3 | 54 59 | (-) 41666 | -0.004974 |
|
||
| 6 1 3 1 | 7 8 1 3 | 47 62 | (-) 41875 | 0.003647 |
|
||
| 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | 0.005847 |
|
||
| 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | -0.006020 |
|
||
| 4 1 5 1 | 3 6 2 3 | 67 60 | (-) 41751 | -0.004082 |
|
||
| 8 2 1 2 | 6 13 2 1 | 14 94 | (+) 44146 | 0.004818 |
|
||
| 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | 0.005522 |
|
||
| 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | 0.005847 |
|
||
| 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | -0.006020 |
|
||
| 6 2 3 2 | 1 13 1 1 | 41 94 | (-) 44173 | 0.004019 |
|
||
| 6 2 3 2 | 14 14 1 1 | 54 95 | (-) 44258 | -0.004770 |
|
||
| 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | 0.006222 |
|
||
| 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | -0.005426 |
|
||
| 4 2 5 2 | 3 13 2 1 | 67 94 | (+) 44199 | -0.004263 |
|
||
| 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | -0.004562 |
|
||
| 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | 0.004654 |
|
||
| 4 2 5 2 | 5 13 2 1 | 69 94 | (-) 44201 | -0.005749 |
|
||
| 4 2 5 2 | 3 14 1 1 | 59 95 | (-) 44263 | 0.004313 |
|
||
| 4 2 5 2 | 6 15 1 1 | 62 96 | (-) 44338 | -0.004974 |
|
||
| 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | -0.006845 |
|
||
| 8 3 1 3 | 3 1 3 1 | 19 97 | (-) 44367 | 0.004295 |
|
||
| 8 3 1 3 | 3 2 1 1 | 3 98 | (-) 44423 | -0.004082 |
|
||
| 7 3 2 3 | 16 3 1 1 | 40 99 | (-) 44532 | 0.003647 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9736
|
||
|
||
|
||
Printed all single excitations greater than 0.199288
|
||
|
||
|
||
Printed all double excitations greater than 0.003373
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.6081 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8012 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1409 % / 1.0579 %
|
||
|
||
||T1||/||T2|| : 9.0784
|
||
|
||
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 | | -0.688651 |
|
||
| 7 2 | 1 1 | 25 | | 0.688651 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | 0.032714 |
|
||
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | 0.025298 |
|
||
| 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | -0.032714 |
|
||
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.025298 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9757
|
||
|
||
|
||
Printed all single excitations greater than 0.198798
|
||
|
||
|
||
Printed all double excitations greater than 0.021898
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.249344
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.249517 6.789708
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.249517
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.249516 6.789683
|
||
|
||
Converged root to diff. 0.000001 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 1 -109.208067278012095
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.7897 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2895 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1149 % / 0.5957 %
|
||
|
||
||T1||/||T2|| : 11.8211
|
||
|
||
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 | | 0.687040 |
|
||
| 7 2 | 1 1 | 25 | | 0.687040 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 4 2 1 | 1 5 1 2 | 85 13 | (-) 2125 | 0.003444 |
|
||
| 6 4 2 1 | 3 5 1 2 | 87 13 | (-) 2127 | -0.003480 |
|
||
| 6 4 2 1 | 16 5 1 2 | 100 13 | (-) 2140 | 0.003444 |
|
||
| 7 4 3 1 | 2 5 1 2 | 102 13 | (-) 2142 | -0.003480 |
|
||
| 5 3 1 2 | 6 1 1 1 | 6 25 | (-) 4086 | -0.004601 |
|
||
| 5 3 1 2 | 21 1 1 1 | 21 25 | (-) 4101 | -0.004601 |
|
||
| 5 3 1 2 | 12 12 2 1 | 40 36 | (-) 5990 | 0.005741 |
|
||
| 5 3 1 2 | 14 12 2 1 | 42 36 | (-) 5992 | -0.004256 |
|
||
| 1 3 5 2 | 4 1 2 1 | 147 25 | (-) 4227 | -0.003455 |
|
||
| 1 3 5 2 | 19 1 2 1 | 162 25 | (-) 4242 | -0.003455 |
|
||
| 1 3 5 2 | 9 11 1 1 | 125 35 | (-) 5905 | 0.005646 |
|
||
| 1 3 5 2 | 10 11 1 1 | 126 35 | (-) 5906 | 0.006312 |
|
||
| 1 3 5 2 | 11 11 1 1 | 127 35 | (-) 5907 | -0.004643 |
|
||
| 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | 0.010708 |
|
||
| 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | 0.008216 |
|
||
| 1 3 5 2 | 26 11 1 1 | 142 35 | (-) 5922 | -0.007040 |
|
||
| 1 3 5 2 | 1 11 2 1 | 144 35 | (-) 5924 | -0.004269 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | 0.005413 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | 0.010708 |
|
||
| 5 2 1 3 | 28 3 2 1 | 56 42 | (+) 7026 | 0.004261 |
|
||
| 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | 0.008216 |
|
||
| 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | -0.004648 |
|
||
| 5 2 1 3 | 1 3 3 1 | 57 42 | (-) 7027 | -0.007040 |
|
||
| 5 2 1 3 | 3 3 3 1 | 59 42 | (-) 7029 | -0.004269 |
|
||
| 5 2 1 3 | 14 3 3 1 | 70 42 | (-) 7040 | 0.005646 |
|
||
| 5 2 1 3 | 15 3 3 1 | 71 42 | (-) 7041 | 0.006312 |
|
||
| 5 2 1 3 | 16 3 3 1 | 72 42 | (-) 7042 | -0.004643 |
|
||
| 1 2 5 3 | 9 3 1 1 | 125 42 | (-) 7095 | 0.005741 |
|
||
| 1 2 5 3 | 11 3 1 1 | 127 42 | (-) 7097 | -0.004256 |
|
||
| 6 3 1 1 | 3 2 1 2 | 3 17 | (-) 13727 | -0.004417 |
|
||
| 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.010289 |
|
||
| 6 3 1 1 | 15 2 1 2 | 15 17 | (-) 13739 | -0.004444 |
|
||
| 6 3 1 1 | 16 2 1 2 | 16 17 | (-) 13740 | -0.005169 |
|
||
| 6 3 1 1 | 8 2 2 2 | 24 17 | (-) 13748 | 0.004150 |
|
||
| 6 3 1 1 | 10 2 2 2 | 26 17 | (-) 13750 | 0.003594 |
|
||
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.004750 |
|
||
| 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | -0.003962 |
|
||
| 8 3 3 1 | 6 2 1 3 | 82 32 | (-) 15516 | 0.004264 |
|
||
| 2 3 5 1 | 3 1 2 2 | 102 16 | (-) 13712 | 0.003507 |
|
||
| 2 3 5 1 | 15 1 2 2 | 114 16 | (-) 13724 | 0.004536 |
|
||
| 2 3 5 1 | 12 2 1 3 | 96 32 | (-) 15530 | -0.006919 |
|
||
| 2 3 5 1 | 14 2 1 3 | 98 32 | (-) 15532 | -0.003962 |
|
||
| 2 3 5 1 | 5 2 2 3 | 104 32 | (-) 15538 | 0.004507 |
|
||
| 2 3 5 1 | 6 2 2 3 | 105 32 | (-) 15539 | 0.004406 |
|
||
| 2 3 5 1 | 9 2 2 3 | 108 32 | (-) 15542 | 0.003712 |
|
||
| 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | -0.009865 |
|
||
| 6 4 1 2 | 2 4 1 1 | 2 49 | (-) 17374 | -0.003942 |
|
||
| 6 4 1 2 | 14 5 3 1 | 46 50 | (+) 17532 | 0.005145 |
|
||
| 5 4 2 2 | 24 4 1 1 | 72 49 | (-) 17444 | 0.003486 |
|
||
| 5 4 2 2 | 22 5 1 1 | 70 50 | (-) 17556 | -0.005270 |
|
||
| 5 4 2 2 | 10 6 1 1 | 58 51 | (-) 17658 | -0.003412 |
|
||
| 2 4 5 2 | 14 4 2 1 | 113 49 | (-) 17485 | -0.003957 |
|
||
| 2 4 5 2 | 12 5 2 1 | 111 50 | (+) 17597 | -0.004166 |
|
||
| 2 4 5 2 | 12 5 2 1 | 111 50 | (-) 17597 | 0.011896 |
|
||
| 2 4 5 2 | 13 5 2 1 | 112 50 | (-) 17598 | 0.003909 |
|
||
| 2 4 5 2 | 10 6 2 1 | 109 51 | (+) 17709 | 0.004432 |
|
||
| 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.010369 |
|
||
| 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | 0.006882 |
|
||
| 6 7 1 5 | 11 4 1 2 | 11 100 | (-) 23197 | -0.004178 |
|
||
| 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 26495 | -0.004417 |
|
||
| 7 2 1 1 | 16 2 1 2 | 16 17 | (-) 26508 | -0.004150 |
|
||
| 7 2 1 1 | 2 2 2 2 | 18 17 | (-) 26510 | 0.003594 |
|
||
| 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.010289 |
|
||
| 7 2 1 1 | 10 2 3 2 | 42 17 | (-) 26534 | -0.004444 |
|
||
| 7 2 1 1 | 11 2 3 2 | 43 17 | (-) 26535 | -0.005169 |
|
||
| 7 2 1 1 | 9 3 1 3 | 9 33 | (-) 28325 | -0.006919 |
|
||
| 7 2 1 1 | 11 3 1 3 | 11 33 | (-) 28327 | -0.003962 |
|
||
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.004750 |
|
||
| 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | -0.003962 |
|
||
| 5 2 3 1 | 26 2 1 3 | 82 32 | (-) 28284 | 0.004264 |
|
||
| 3 2 5 1 | 3 1 2 2 | 102 16 | (-) 26480 | 0.003507 |
|
||
| 3 2 5 1 | 15 1 2 2 | 114 16 | (-) 26492 | 0.004536 |
|
||
| 3 2 5 1 | 12 2 1 3 | 96 32 | (-) 28298 | 0.004507 |
|
||
| 3 2 5 1 | 13 2 1 3 | 97 32 | (-) 28299 | 0.004406 |
|
||
| 3 2 5 1 | 1 2 2 3 | 100 32 | (-) 28302 | 0.003712 |
|
||
| 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.010369 |
|
||
| 7 1 1 2 | 16 12 3 1 | 48 57 | (-) 31100 | -0.003486 |
|
||
| 7 1 1 2 | 14 13 2 1 | 30 58 | (+) 31196 | 0.005145 |
|
||
| 7 1 1 2 | 14 13 3 1 | 46 58 | (-) 31212 | 0.005270 |
|
||
| 5 1 3 2 | 13 14 1 1 | 69 59 | (-) 31349 | 0.003412 |
|
||
| 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | 0.006882 |
|
||
| 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | -0.009865 |
|
||
| 3 1 5 2 | 1 11 2 1 | 100 56 | (-) 31038 | -0.003942 |
|
||
| 3 1 5 2 | 13 12 1 1 | 97 57 | (-) 31149 | -0.003957 |
|
||
| 3 1 5 2 | 11 13 1 1 | 95 58 | (+) 31261 | -0.004166 |
|
||
| 3 1 5 2 | 11 13 1 1 | 95 58 | (-) 31261 | 0.011896 |
|
||
| 3 1 5 2 | 12 13 1 1 | 96 58 | (-) 31262 | 0.003909 |
|
||
| 3 1 5 2 | 9 14 1 1 | 93 59 | (+) 31373 | -0.004432 |
|
||
| 7 6 1 5 | 11 4 1 2 | 11 100 | (-) 35965 | -0.004178 |
|
||
| 8 1 1 1 | 6 3 1 3 | 6 57 | (+) 41474 | -0.004816 |
|
||
| 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | -0.005520 |
|
||
| 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | -0.004566 |
|
||
| 8 1 1 1 | 4 4 1 3 | 4 58 | (-) 41544 | -0.005749 |
|
||
| 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | -0.006838 |
|
||
| 7 1 2 1 | 9 3 1 3 | 33 57 | (-) 41501 | -0.004017 |
|
||
| 7 1 2 1 | 2 6 1 3 | 26 60 | (-) 41710 | 0.004293 |
|
||
| 6 1 3 1 | 6 4 1 3 | 46 58 | (-) 41586 | -0.004765 |
|
||
| 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | -0.006220 |
|
||
| 6 1 3 1 | 11 4 1 3 | 51 58 | (-) 41591 | -0.004313 |
|
||
| 6 1 3 1 | 14 5 1 3 | 54 59 | (-) 41666 | -0.004968 |
|
||
| 6 1 3 1 | 7 8 1 3 | 47 62 | (-) 41875 | 0.003645 |
|
||
| 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | 0.005833 |
|
||
| 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | -0.006023 |
|
||
| 4 1 5 1 | 3 6 2 3 | 67 60 | (-) 41751 | -0.004079 |
|
||
| 8 2 1 2 | 6 13 2 1 | 14 94 | (+) 44146 | 0.004816 |
|
||
| 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | 0.005520 |
|
||
| 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | 0.005833 |
|
||
| 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | -0.006023 |
|
||
| 6 2 3 2 | 1 13 1 1 | 41 94 | (-) 44173 | 0.004017 |
|
||
| 6 2 3 2 | 14 14 1 1 | 54 95 | (-) 44258 | -0.004765 |
|
||
| 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | 0.006220 |
|
||
| 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | -0.005413 |
|
||
| 4 2 5 2 | 3 13 2 1 | 67 94 | (+) 44199 | -0.004261 |
|
||
| 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | -0.004566 |
|
||
| 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | 0.004648 |
|
||
| 4 2 5 2 | 5 13 2 1 | 69 94 | (-) 44201 | -0.005749 |
|
||
| 4 2 5 2 | 3 14 1 1 | 59 95 | (-) 44263 | 0.004313 |
|
||
| 4 2 5 2 | 6 15 1 1 | 62 96 | (-) 44338 | -0.004968 |
|
||
| 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | -0.006838 |
|
||
| 8 3 1 3 | 3 1 3 1 | 19 97 | (-) 44367 | 0.004293 |
|
||
| 8 3 1 3 | 3 2 1 1 | 3 98 | (-) 44423 | -0.004079 |
|
||
| 7 3 2 3 | 16 3 1 1 | 40 99 | (-) 44532 | 0.003645 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9736
|
||
|
||
|
||
Printed all single excitations greater than 0.199288
|
||
|
||
|
||
Printed all double excitations greater than 0.003372
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
Total SCF energy: -108.9361394768
|
||
Total MP2 energy: -109.4460388637
|
||
Total CC2 energy: -109.4584203771
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.5658203 | 15.39675 | 124183.196 | 93.88 |
|
||
| ^1Ag | 2 | 0.6719579 | 18.28490 | 147477.705 | 95.27 |
|
||
| ^1Ag | 3 | 0.6742271 | 18.34665 | 147975.738 | 96.67 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.5343118 | 14.53936 | 117267.881 | 98.03 |
|
||
| ^3Ag | 2 | 0.6527577 | 17.76244 | 143263.754 | 98.92 |
|
||
| ^3Ag | 3 | 0.6655077 | 18.10938 | 146062.047 | 98.31 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.4892238 | 13.31246 | 107372.217 | 90.35 |
|
||
| ^1B3u | 2 | 0.6026803 | 16.39977 | 132273.037 | 96.64 |
|
||
| ^1B3u | 3 | 0.6312304 | 17.17665 | 138539.056 | 94.21 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.4018508 | 10.93492 | 88196.051 | 97.99 |
|
||
| ^3B3u | 2 | 0.5829125 | 15.86186 | 127934.499 | 98.93 |
|
||
| ^3B3u | 3 | 0.6281635 | 17.09320 | 137865.951 | 97.92 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.4892238 | 13.31246 | 107372.217 | 90.35 |
|
||
| ^1B2u | 2 | 0.6026803 | 16.39977 | 132273.037 | 96.64 |
|
||
| ^1B2u | 3 | 0.6312304 | 17.17665 | 138539.056 | 94.21 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.4018508 | 10.93492 | 88196.051 | 97.99 |
|
||
| ^3B2u | 2 | 0.5829125 | 15.86186 | 127934.499 | 98.93 |
|
||
| ^3B2u | 3 | 0.6281635 | 17.09320 | 137865.951 | 97.92 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 0.6742270 | 18.34665 | 147975.730 | 96.10 |
|
||
| ^1B1g | 2 | 0.6796403 | 18.49395 | 149163.802 | 96.40 |
|
||
| ^1B1g | 3 | 0.9630224 | 26.20517 | 211358.989 | 94.26 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 0.6681501 | 18.18129 | 146641.986 | 98.96 |
|
||
| ^3B1g | 2 | 0.6799424 | 18.50217 | 149230.097 | 98.83 |
|
||
| ^3B1g | 3 | 0.9593893 | 26.10631 | 210561.622 | 98.15 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.3351753 | 9.12058 | 73562.471 | 97.55 |
|
||
| ^1B1u | 2 | 0.5082281 | 13.82959 | 111543.174 | 96.99 |
|
||
| ^1B1u | 3 | 0.5760872 | 15.67613 | 126436.527 | 93.92 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.2332782 | 6.34782 | 51198.655 | 99.46 |
|
||
| ^3B1u | 2 | 0.2746960 | 7.47486 | 60288.795 | 99.43 |
|
||
| ^3B1u | 3 | 0.5577995 | 15.17850 | 122422.831 | 97.98 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.2954959 | 8.04085 | 64853.845 | 94.78 |
|
||
| ^1B2g | 2 | 0.6367594 | 17.32711 | 139752.541 | 96.36 |
|
||
| ^1B2g | 3 | 0.7493298 | 20.39030 | 164458.883 | 92.63 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.2539728 | 6.91095 | 55740.589 | 98.65 |
|
||
| ^3B2g | 2 | 0.6205264 | 16.88538 | 136189.809 | 98.91 |
|
||
| ^3B2g | 3 | 0.7439678 | 20.24439 | 163282.064 | 97.89 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.2954959 | 8.04085 | 64853.845 | 94.78 |
|
||
| ^1B3g | 2 | 0.6367594 | 17.32711 | 139752.541 | 96.36 |
|
||
| ^1B3g | 3 | 0.7493298 | 20.39030 | 164458.883 | 92.63 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.2539728 | 6.91095 | 55740.589 | 98.65 |
|
||
| ^3B3g | 2 | 0.6205264 | 16.88538 | 136189.809 | 98.91 |
|
||
| ^3B3g | 3 | 0.7439678 | 20.24439 | 163282.064 | 97.89 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.3124859 | 8.50317 | 68582.724 | 97.93 |
|
||
| ^1Au | 2 | 0.3351753 | 9.12058 | 73562.474 | 97.55 |
|
||
| ^1Au | 3 | 0.8061572 | 21.93665 | 176931.046 | 95.69 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.2746950 | 7.47483 | 60288.593 | 99.43 |
|
||
| ^3Au | 2 | 0.3111305 | 8.46629 | 68285.256 | 99.24 |
|
||
| ^3Au | 3 | 0.7999734 | 21.76838 | 175573.876 | 98.73 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -108.8926000968
|
||
2 ^1Ag -108.7864625025
|
||
3 ^1Ag -108.7841932981
|
||
1 ^3Ag -108.9241085902
|
||
2 ^3Ag -108.8056626798
|
||
3 ^3Ag -108.7929127191
|
||
1 ^1B3u -108.9691965568
|
||
2 ^1B3u -108.8557400712
|
||
3 ^1B3u -108.8271899873
|
||
1 ^3B3u -109.0565695982
|
||
2 ^3B3u -108.8755079058
|
||
3 ^3B3u -108.8302568782
|
||
1 ^1B2u -108.9691965568
|
||
2 ^1B2u -108.8557400712
|
||
3 ^1B2u -108.8271899873
|
||
1 ^3B2u -109.0565695982
|
||
2 ^3B2u -108.8755079058
|
||
3 ^3B2u -108.8302568782
|
||
1 ^1B1g -108.7841933367
|
||
2 ^1B1g -108.7787800822
|
||
3 ^1B1g -108.4953979558
|
||
1 ^3B1g -108.7902703206
|
||
2 ^3B1g -108.7784780176
|
||
3 ^3B1g -108.4990310272
|
||
1 ^1B1u -109.1232450936
|
||
2 ^1B1u -108.9501922750
|
||
3 ^1B1u -108.8823331661
|
||
1 ^3B1u -109.2251421403
|
||
2 ^3B1u -109.1837244106
|
||
3 ^3B1u -108.9006209119
|
||
1 ^1B2g -109.1629245131
|
||
2 ^1B2g -108.8216609438
|
||
3 ^1B2g -108.7090905647
|
||
1 ^3B2g -109.2044475655
|
||
2 ^3B2g -108.8378939430
|
||
3 ^3B2g -108.7144525437
|
||
1 ^1B3g -109.1629245131
|
||
2 ^1B3g -108.8216609438
|
||
3 ^1B3g -108.7090905647
|
||
1 ^3B3g -109.2044475655
|
||
2 ^3B3g -108.8378939430
|
||
3 ^3B3g -108.7144525437
|
||
1 ^1Au -109.1459344925
|
||
2 ^1Au -109.1232450791
|
||
3 ^1Au -108.6522632058
|
||
1 ^3Au -109.1837253321
|
||
2 ^3Au -109.1472898559
|
||
3 ^3Au -108.6584469278
|
||
|
||
|
||
Total SCF energy: -108.9361394768
|
||
Total RSTAR energy: -109.4584203771
|
||
Total CCSD energy: -109.4290656433
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.5754705 | 15.65935 | 126301.173 | 91.00 |
|
||
| ^1Ag | 2 | 0.6038654 | 16.43201 | 132533.146 | 11.62 |
|
||
| ^1Ag | 3 | 0.6471055 | 17.60864 | 142023.236 | 90.75 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.5428963 | 14.77296 | 119151.961 | 98.40 |
|
||
| ^3Ag | 2 | 0.6375149 | 17.34766 | 139918.341 | 98.66 |
|
||
| ^3Ag | 3 | 0.6682931 | 18.18518 | 146673.384 | 98.29 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.4728121 | 12.86587 | 103770.270 | 80.56 |
|
||
| ^1B3u | 2 | 0.5880985 | 16.00298 | 129072.708 | 95.86 |
|
||
| ^1B3u | 3 | 0.6386426 | 17.37835 | 140165.841 | 92.58 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.3951868 | 10.75358 | 86733.476 | 97.58 |
|
||
| ^3B3u | 2 | 0.5691907 | 15.48847 | 124922.919 | 98.89 |
|
||
| ^3B3u | 3 | 0.6176278 | 16.80651 | 135553.635 | 78.62 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.4728121 | 12.86587 | 103770.270 | 80.56 |
|
||
| ^1B2u | 2 | 0.5880985 | 16.00298 | 129072.708 | 95.86 |
|
||
| ^1B2u | 3 | 0.6386426 | 17.37835 | 140165.841 | 92.58 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.3951868 | 10.75358 | 86733.476 | 97.58 |
|
||
| ^3B2u | 2 | 0.5691907 | 15.48847 | 124922.919 | 98.89 |
|
||
| ^3B2u | 3 | 0.6176278 | 16.80651 | 135553.635 | 78.62 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 0.6471056 | 17.60864 | 142023.255 | 87.16 |
|
||
| ^1B1g | 2 | 0.6576468 | 17.89548 | 144336.796 | 92.01 |
|
||
| ^1B1g | 3 | 0.7346409 | 19.99060 | 161235.038 | 1.66 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 0.6040987 | 16.43836 | 132584.329 | 8.95 |
|
||
| ^3B1g | 2 | 0.6479814 | 17.63247 | 142215.488 | 84.79 |
|
||
| ^3B1g | 3 | 0.6494777 | 17.67319 | 142543.871 | 97.54 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.3108718 | 8.45925 | 68228.463 | 96.22 |
|
||
| ^1B1u | 2 | 0.5068836 | 13.79300 | 111248.093 | 96.36 |
|
||
| ^1B1u | 3 | 0.5891757 | 16.03229 | 129309.121 | 94.19 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.2022322 | 5.50302 | 44384.834 | 99.41 |
|
||
| ^3B1u | 2 | 0.2503980 | 6.81368 | 54956.002 | 99.35 |
|
||
| ^3B1u | 3 | 0.5663912 | 15.41229 | 124308.501 | 98.27 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.2924777 | 7.95872 | 64191.427 | 94.22 |
|
||
| ^1B2g | 2 | 0.6218957 | 16.92264 | 136490.337 | 95.32 |
|
||
| ^1B2g | 3 | 0.7575506 | 20.61400 | 166263.146 | 92.15 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.2464519 | 6.70630 | 54089.947 | 98.71 |
|
||
| ^3B2g | 2 | 0.6050538 | 16.46435 | 132793.963 | 98.73 |
|
||
| ^3B2g | 3 | 0.7436825 | 20.23663 | 163219.445 | 97.42 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.2924777 | 7.95872 | 64191.427 | 94.22 |
|
||
| ^1B3g | 2 | 0.6218957 | 16.92264 | 136490.337 | 95.32 |
|
||
| ^1B3g | 3 | 0.7575506 | 20.61400 | 166263.146 | 92.15 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.2464519 | 6.70630 | 54089.947 | 98.71 |
|
||
| ^3B3g | 2 | 0.6050538 | 16.46435 | 132793.963 | 98.73 |
|
||
| ^3B3g | 3 | 0.7436825 | 20.23663 | 163219.445 | 97.42 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.2922217 | 7.95176 | 64135.256 | 97.32 |
|
||
| ^1Au | 2 | 0.3108720 | 8.45926 | 68228.510 | 96.22 |
|
||
| ^1Au | 3 | 0.7866771 | 21.40657 | 172655.663 | 92.35 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.2503975 | 6.81366 | 54955.899 | 99.35 |
|
||
| ^3Au | 2 | 0.2851530 | 7.75941 | 62583.841 | 98.97 |
|
||
| ^3Au | 3 | 0.7817232 | 21.27177 | 171568.408 | 97.99 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -108.8535951503
|
||
2 ^1Ag -108.8252001933
|
||
3 ^1Ag -108.7819601603
|
||
1 ^3Ag -108.8861693598
|
||
2 ^3Ag -108.7915507655
|
||
3 ^3Ag -108.7607725248
|
||
1 ^1B3u -108.9562535001
|
||
2 ^1B3u -108.8409671064
|
||
3 ^1B3u -108.7904230746
|
||
1 ^3B3u -109.0338788470
|
||
2 ^3B3u -108.8598749375
|
||
3 ^3B3u -108.8114378328
|
||
1 ^1B2u -108.9562535001
|
||
2 ^1B2u -108.8409671064
|
||
3 ^1B2u -108.7904230746
|
||
1 ^3B2u -109.0338788470
|
||
2 ^3B2u -108.8598749375
|
||
3 ^3B2u -108.8114378328
|
||
1 ^1B1g -108.7819600749
|
||
2 ^1B1g -108.7714188053
|
||
3 ^1B1g -108.6944247504
|
||
1 ^3B1g -108.8249669869
|
||
2 ^3B1g -108.7810841937
|
||
3 ^3B1g -108.7795879710
|
||
1 ^1B1u -109.1181938910
|
||
2 ^1B1u -108.9221820325
|
||
3 ^1B1u -108.8398899305
|
||
1 ^3B1u -109.2268334596
|
||
2 ^3B1u -109.1786676737
|
||
3 ^3B1u -108.8626744327
|
||
1 ^1B2g -109.1365879777
|
||
2 ^1B2g -108.8071699029
|
||
3 ^1B2g -108.6715150031
|
||
1 ^3B2g -109.1826137064
|
||
2 ^3B2g -108.8240118222
|
||
3 ^3B2g -108.6853831268
|
||
1 ^1B3g -109.1365879777
|
||
2 ^1B3g -108.8071699029
|
||
3 ^1B3g -108.6715150031
|
||
1 ^3B3g -109.1826137064
|
||
2 ^3B3g -108.8240118222
|
||
3 ^3B3g -108.6853831268
|
||
1 ^1Au -109.1368439132
|
||
2 ^1Au -109.1181936731
|
||
3 ^1Au -108.6423885499
|
||
1 ^3Au -109.1786681394
|
||
2 ^3Au -109.1439126794
|
||
3 ^3Au -108.6473424525
|
||
|
||
|
||
Total SCF energy: -108.9361394768
|
||
Total RSTAR energy: -109.4290656433
|
||
Total CC3 energy: -109.4575835488
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.5100940 | 13.88036 | 111952.697 | 3.78 |
|
||
| ^1Ag | 2 | 0.5679237 | 15.45399 | 124644.839 | 89.99 |
|
||
| ^1Ag | 3 | 0.6068819 | 16.51410 | 133195.174 | 6.61 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.5352342 | 14.56446 | 117470.331 | 97.92 |
|
||
| ^3Ag | 2 | 0.6228006 | 16.94727 | 136688.938 | 96.87 |
|
||
| ^3Ag | 3 | 0.6596797 | 17.95080 | 144782.963 | 97.39 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.4513852 | 12.28281 | 99067.590 | 63.03 |
|
||
| ^1B3u | 2 | 0.5718307 | 15.56030 | 125502.330 | 94.48 |
|
||
| ^1B3u | 3 | 0.6007377 | 16.34690 | 131846.676 | 33.63 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.3908161 | 10.63465 | 85774.225 | 95.88 |
|
||
| ^3B3u | 2 | 0.5190764 | 14.12479 | 113924.110 | 8.53 |
|
||
| ^3B3u | 3 | 0.5546658 | 15.09322 | 121735.072 | 98.08 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.4513852 | 12.28281 | 99067.590 | 63.03 |
|
||
| ^1B2u | 2 | 0.5718307 | 15.56030 | 125502.330 | 94.48 |
|
||
| ^1B2u | 3 | 0.6007377 | 16.34690 | 131846.676 | 33.63 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.3908161 | 10.63465 | 85774.225 | 95.88 |
|
||
| ^3B2u | 2 | 0.5190764 | 14.12479 | 113924.110 | 8.53 |
|
||
| ^3B2u | 3 | 0.5546658 | 15.09322 | 121735.072 | 98.08 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 0.6068769 | 16.51396 | 133194.084 | 3.67 |
|
||
| ^1B1g | 2 | 0.6242639 | 16.98709 | 137010.093 | 62.24 |
|
||
| ^1B1g | 3 | 0.6348217 | 17.27438 | 139327.257 | 74.57 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 0.5134851 | 13.97264 | 112696.952 | 1.37 |
|
||
| ^3B1g | 2 | 0.5621564 | 15.29705 | 123379.066 | 6.16 |
|
||
| ^3B1g | 3 | 0.5890397 | 16.02859 | 129279.275 | 5.30 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.3047086 | 8.29154 | 66875.803 | 95.84 |
|
||
| ^1B1u | 2 | 0.4691004 | 12.76487 | 102955.626 | 96.04 |
|
||
| ^1B1u | 3 | 0.5804242 | 15.79415 | 127388.385 | 92.37 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.2045185 | 5.56523 | 44886.612 | 99.34 |
|
||
| ^3B1u | 2 | 0.2495163 | 6.78968 | 54762.491 | 99.29 |
|
||
| ^3B1u | 3 | 0.5579092 | 15.18148 | 122446.904 | 97.57 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.2893742 | 7.87427 | 63510.299 | 92.65 |
|
||
| ^1B2g | 2 | 0.6055248 | 16.47717 | 132897.341 | 93.72 |
|
||
| ^1B2g | 3 | 0.7271867 | 19.78776 | 159599.033 | 36.30 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.2442276 | 6.64577 | 53601.767 | 98.41 |
|
||
| ^3B2g | 2 | 0.5904811 | 16.06781 | 129595.614 | 98.21 |
|
||
| ^3B2g | 3 | 0.6830585 | 18.58697 | 149914.006 | 19.23 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.2893742 | 7.87427 | 63510.299 | 92.65 |
|
||
| ^1B3g | 2 | 0.6055248 | 16.47717 | 132897.341 | 93.72 |
|
||
| ^1B3g | 3 | 0.7271867 | 19.78776 | 159599.033 | 36.30 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.2442276 | 6.64577 | 53601.767 | 98.41 |
|
||
| ^3B3g | 2 | 0.5904811 | 16.06781 | 129595.614 | 98.21 |
|
||
| ^3B3g | 3 | 0.6830585 | 18.58697 | 149914.006 | 19.23 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.2876995 | 7.82870 | 63142.732 | 97.24 |
|
||
| ^1Au | 2 | 0.3047097 | 8.29157 | 66876.058 | 95.84 |
|
||
| ^1Au | 3 | 0.7682076 | 20.90399 | 168602.087 | 87.94 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.2495163 | 6.78968 | 54762.491 | 99.29 |
|
||
| ^3Au | 2 | 0.2795918 | 7.60808 | 61363.300 | 98.80 |
|
||
| ^3Au | 3 | 0.7050067 | 19.18421 | 154731.075 | 3.13 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -108.9474895219
|
||
2 ^1Ag -108.8896598686
|
||
3 ^1Ag -108.8507016785
|
||
1 ^3Ag -108.9223493334
|
||
2 ^3Ag -108.8347829156
|
||
3 ^3Ag -108.7979038236
|
||
1 ^1B3u -109.0061983898
|
||
2 ^1B3u -108.8857528519
|
||
3 ^1B3u -108.8568458855
|
||
1 ^3B3u -109.0667674185
|
||
2 ^3B3u -108.9385071035
|
||
3 ^3B3u -108.9029177425
|
||
1 ^1B2u -109.0061983898
|
||
2 ^1B2u -108.8857528519
|
||
3 ^1B2u -108.8568458855
|
||
1 ^3B2u -109.0667674185
|
||
2 ^3B2u -108.9385071035
|
||
3 ^3B2u -108.9029177425
|
||
1 ^1B1g -108.8507066407
|
||
2 ^1B1g -108.8333196252
|
||
3 ^1B1g -108.8227618502
|
||
1 ^3B1g -108.9440984488
|
||
2 ^3B1g -108.8954271578
|
||
3 ^3B1g -108.8685438246
|
||
1 ^1B1u -109.1528749661
|
||
2 ^1B1u -108.9884831965
|
||
3 ^1B1u -108.8771593558
|
||
1 ^3B1u -109.2530650921
|
||
2 ^3B1u -109.2080672792
|
||
3 ^3B1u -108.8996743962
|
||
1 ^1B2g -109.1682093311
|
||
2 ^1B2g -108.8520587046
|
||
3 ^1B2g -108.7303968439
|
||
1 ^3B2g -109.2133559259
|
||
2 ^3B2g -108.8671024788
|
||
3 ^3B2g -108.7745250711
|
||
1 ^1B3g -109.1682093311
|
||
2 ^1B3g -108.8520587046
|
||
3 ^1B3g -108.7303968439
|
||
1 ^3B3g -109.2133559259
|
||
2 ^3B3g -108.8671024788
|
||
3 ^3B3g -108.7745250711
|
||
1 ^1Au -109.1698840892
|
||
2 ^1Au -109.1528738061
|
||
3 ^1Au -108.6893759074
|
||
1 ^3Au -109.2080672780
|
||
2 ^3Au -109.1779917789
|
||
3 ^3Au -108.7525768919
|
||
|
||
1 a.u. = 27.21138 eV.
|
||
1 a.u. = 219474.62934 cm-1.
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* END OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
CPU and wall time for CC : 128060.695 61730.263
|
||
|
||
|
||
Date and time (Linux) : Thu Jan 23 16:01:17 2020
|
||
Host name : nazare087.cluster
|
||
|
||
|
||
.-------------------------------------.
|
||
| End of Coupled Cluster Section (CC) |
|
||
`-------------------------------------'
|
||
|
||
Total CPU time used in DALTON: 35 hours 34 minutes 24 seconds
|
||
Total wall time used in DALTON: 17 hours 8 minutes 51 seconds
|
||
|
||
|
||
Date and time (Linux) : Thu Jan 23 16:01:17 2020
|
||
Host name : nazare087.cluster
|